 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  19:07:30
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Sb 06Sep2000                  
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   149.9515 eV,   11.0211 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sb 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  172.069; ENMIN  =  129.052 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  380.513                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.346    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.360    radius for radial grids                                 
   RDEPT  =    2.192    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -30298.2797   2.0000                                         
     2  0  0.50     -4610.2252   2.0000                                         
     2  1  1.50     -4138.3407   6.0000                                         
     3  0  0.50      -903.8815   2.0000                                         
     3  1  1.50      -750.1337   6.0000                                         
     3  2  2.50      -515.7092  10.0000                                         
     4  0  0.50      -148.8034   2.0000                                         
     4  1  1.50      -101.7581   6.0000                                         
     4  2  2.50       -33.5048  10.0000                                         
     5  0  0.50       -12.8298   2.0000                                         
     5  1  0.50        -4.8276   3.0000                                         
     5  2  1.50        -4.0817   0.0000                                         
     4  3  2.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -12.8297861     23  2.300                                             
     0     13.6058260     23  2.300                                             
     1     -4.8275512     23  2.300                                             
     1     -0.7245443     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
  PAW_PBE Sb 06Sep2000                  :
 energy of atom  1       EATOM= -149.9515
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
 
 
 POSCAR: Sb4                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.750  0.660  0.684-   3 2.92   2 2.98   2 2.98   2 3.45   2 3.45   4 3.75   4 3.75
   2  0.250  0.063  0.763-   4 2.92   1 2.98   1 2.98   1 3.45   1 3.45   3 3.74   3 3.74
   3  0.750  0.937  0.237-   1 2.92   4 2.98   4 2.98   4 3.45   4 3.45   2 3.74   2 3.74
   4  0.250  0.340  0.316-   2 2.92   3 2.98   3 2.98   3 3.45   3 3.45   1 3.75   1 3.75
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     8.6432975173
 B/A-ratio  =     0.5115061851
 C/A-ratio  =     1.4082922598
 COS(beta)  =    -0.9617603639
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -5.8482188703,  -6.3643482006)
 A2 = (  -4.4211001396,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  10.3759188177,   6.3643482006)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: KPT-Resolved Value to Generate K-Mesh: 0

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000     0.000000     0.000000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    105 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.125000  0.000000      2.000000
  0.125000  0.125000  0.000000      4.000000
  0.250000  0.125000  0.000000      4.000000
  0.375000  0.125000  0.000000      4.000000
  0.500000  0.125000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.125000  0.250000  0.000000      4.000000
  0.250000  0.250000  0.000000      4.000000
  0.375000  0.250000  0.000000      4.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.375000 -0.000000      2.000000
  0.125000  0.375000 -0.000000      4.000000
  0.250000  0.375000 -0.000000      4.000000
  0.375000  0.375000 -0.000000      4.000000
  0.500000  0.375000 -0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.125000  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.375000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.200000      2.000000
  0.125000  0.000000  0.200000      4.000000
  0.250000  0.000000  0.200000      4.000000
  0.375000  0.000000  0.200000      4.000000
  0.500000  0.000000  0.200000      2.000000
  0.000000  0.125000  0.200000      2.000000
  0.125000  0.125000  0.200000      4.000000
  0.250000  0.125000  0.200000      4.000000
  0.375000  0.125000  0.200000      4.000000
  0.500000  0.125000  0.200000      2.000000
  0.000000  0.250000  0.200000      2.000000
  0.125000  0.250000  0.200000      4.000000
  0.250000  0.250000  0.200000      4.000000
  0.375000  0.250000  0.200000      4.000000
  0.500000  0.250000  0.200000      2.000000
  0.000000  0.375000  0.200000      2.000000
  0.125000  0.375000  0.200000      4.000000
  0.250000  0.375000  0.200000      4.000000
  0.375000  0.375000  0.200000      4.000000
  0.500000  0.375000  0.200000      2.000000
  0.000000  0.500000  0.200000      2.000000
  0.125000  0.500000  0.200000      4.000000
  0.250000  0.500000  0.200000      4.000000
  0.375000  0.500000  0.200000      4.000000
  0.500000  0.500000  0.200000      2.000000
  0.000000 -0.375000  0.200000      2.000000
  0.125000 -0.375000  0.200000      4.000000
  0.250000 -0.375000  0.200000      4.000000
  0.375000 -0.375000  0.200000      4.000000
  0.500000 -0.375000  0.200000      2.000000
  0.000000 -0.250000  0.200000      2.000000
  0.125000 -0.250000  0.200000      4.000000
  0.250000 -0.250000  0.200000      4.000000
  0.375000 -0.250000  0.200000      4.000000
  0.500000 -0.250000  0.200000      2.000000
  0.000000 -0.125000  0.200000      2.000000
  0.125000 -0.125000  0.200000      4.000000
  0.250000 -0.125000  0.200000      4.000000
  0.375000 -0.125000  0.200000      4.000000
  0.500000 -0.125000  0.200000      2.000000
  0.000000  0.000000  0.400000      2.000000
  0.125000  0.000000  0.400000      4.000000
  0.250000  0.000000  0.400000      4.000000
  0.375000  0.000000  0.400000      4.000000
  0.500000  0.000000  0.400000      2.000000
  0.000000  0.125000  0.400000      2.000000
  0.125000  0.125000  0.400000      4.000000
  0.250000  0.125000  0.400000      4.000000
  0.375000  0.125000  0.400000      4.000000
  0.500000  0.125000  0.400000      2.000000
  0.000000  0.250000  0.400000      2.000000
  0.125000  0.250000  0.400000      4.000000
  0.250000  0.250000  0.400000      4.000000
  0.375000  0.250000  0.400000      4.000000
  0.500000  0.250000  0.400000      2.000000
  0.000000  0.375000  0.400000      2.000000
  0.125000  0.375000  0.400000      4.000000
  0.250000  0.375000  0.400000      4.000000
  0.375000  0.375000  0.400000      4.000000
  0.500000  0.375000  0.400000      2.000000
  0.000000  0.500000  0.400000      2.000000
  0.125000  0.500000  0.400000      4.000000
  0.250000  0.500000  0.400000      4.000000
  0.375000  0.500000  0.400000      4.000000
  0.500000  0.500000  0.400000      2.000000
  0.000000 -0.375000  0.400000      2.000000
  0.125000 -0.375000  0.400000      4.000000
  0.250000 -0.375000  0.400000      4.000000
  0.375000 -0.375000  0.400000      4.000000
  0.500000 -0.375000  0.400000      2.000000
  0.000000 -0.250000  0.400000      2.000000
  0.125000 -0.250000  0.400000      4.000000
  0.250000 -0.250000  0.400000      4.000000
  0.375000 -0.250000  0.400000      4.000000
  0.500000 -0.250000  0.400000      2.000000
  0.000000 -0.125000  0.400000      2.000000
  0.125000 -0.125000  0.400000      4.000000
  0.250000 -0.125000  0.400000      4.000000
  0.375000 -0.125000  0.400000      4.000000
  0.500000 -0.125000  0.400000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.028274  0.000000  0.000000      2.000000
  0.056547  0.000000  0.000000      2.000000
  0.084821  0.000000  0.000000      2.000000
  0.113094  0.000000  0.000000      1.000000
  0.000000  0.027608 -0.005728      2.000000
  0.028274  0.027608 -0.005728      4.000000
  0.056547  0.027608 -0.005728      4.000000
  0.084821  0.027608 -0.005728      4.000000
  0.113094  0.027608 -0.005728      2.000000
  0.000000  0.055216 -0.011457      2.000000
  0.028274  0.055216 -0.011457      4.000000
  0.056547  0.055216 -0.011457      4.000000
  0.084821  0.055216 -0.011457      4.000000
  0.113094  0.055216 -0.011457      2.000000
  0.000000  0.082824 -0.017185      2.000000
  0.028274  0.082824 -0.017185      4.000000
  0.056547  0.082824 -0.017185      4.000000
  0.084821  0.082824 -0.017185      4.000000
  0.113094  0.082824 -0.017185      2.000000
  0.000000  0.110431 -0.022913      1.000000
  0.028274  0.110431 -0.022913      2.000000
  0.056547  0.110431 -0.022913      2.000000
  0.084821  0.110431 -0.022913      2.000000
  0.113094  0.110431 -0.022913      1.000000
  0.000000  0.000000  0.031425      2.000000
  0.028274  0.000000  0.031425      4.000000
  0.056547  0.000000  0.031425      4.000000
  0.084821  0.000000  0.031425      4.000000
  0.113094  0.000000  0.031425      2.000000
  0.000000  0.027608  0.025697      2.000000
  0.028274  0.027608  0.025697      4.000000
  0.056547  0.027608  0.025697      4.000000
  0.084821  0.027608  0.025697      4.000000
  0.113094  0.027608  0.025697      2.000000
  0.000000  0.055216  0.019969      2.000000
  0.028274  0.055216  0.019969      4.000000
  0.056547  0.055216  0.019969      4.000000
  0.084821  0.055216  0.019969      4.000000
  0.113094  0.055216  0.019969      2.000000
  0.000000  0.082824  0.014240      2.000000
  0.028274  0.082824  0.014240      4.000000
  0.056547  0.082824  0.014240      4.000000
  0.084821  0.082824  0.014240      4.000000
  0.113094  0.082824  0.014240      2.000000
  0.000000  0.110431  0.008512      2.000000
  0.028274  0.110431  0.008512      4.000000
  0.056547  0.110431  0.008512      4.000000
  0.084821  0.110431  0.008512      4.000000
  0.113094  0.110431  0.008512      2.000000
  0.000000 -0.082824  0.048610      2.000000
  0.028274 -0.082824  0.048610      4.000000
  0.056547 -0.082824  0.048610      4.000000
  0.084821 -0.082824  0.048610      4.000000
  0.113094 -0.082824  0.048610      2.000000
  0.000000 -0.055216  0.042882      2.000000
  0.028274 -0.055216  0.042882      4.000000
  0.056547 -0.055216  0.042882      4.000000
  0.084821 -0.055216  0.042882      4.000000
  0.113094 -0.055216  0.042882      2.000000
  0.000000 -0.027608  0.037153      2.000000
  0.028274 -0.027608  0.037153      4.000000
  0.056547 -0.027608  0.037153      4.000000
  0.084821 -0.027608  0.037153      4.000000
  0.113094 -0.027608  0.037153      2.000000
  0.000000  0.000000  0.062850      2.000000
  0.028274  0.000000  0.062850      4.000000
  0.056547  0.000000  0.062850      4.000000
  0.084821  0.000000  0.062850      4.000000
  0.113094  0.000000  0.062850      2.000000
  0.000000  0.027608  0.057122      2.000000
  0.028274  0.027608  0.057122      4.000000
  0.056547  0.027608  0.057122      4.000000
  0.084821  0.027608  0.057122      4.000000
  0.113094  0.027608  0.057122      2.000000
  0.000000  0.055216  0.051394      2.000000
  0.028274  0.055216  0.051394      4.000000
  0.056547  0.055216  0.051394      4.000000
  0.084821  0.055216  0.051394      4.000000
  0.113094  0.055216  0.051394      2.000000
  0.000000  0.082824  0.045665      2.000000
  0.028274  0.082824  0.045665      4.000000
  0.056547  0.082824  0.045665      4.000000
  0.084821  0.082824  0.045665      4.000000
  0.113094  0.082824  0.045665      2.000000
  0.000000  0.110431  0.039937      2.000000
  0.028274  0.110431  0.039937      4.000000
  0.056547  0.110431  0.039937      4.000000
  0.084821  0.110431  0.039937      4.000000
  0.113094  0.110431  0.039937      2.000000
  0.000000 -0.082824  0.080035      2.000000
  0.028274 -0.082824  0.080035      4.000000
  0.056547 -0.082824  0.080035      4.000000
  0.084821 -0.082824  0.080035      4.000000
  0.113094 -0.082824  0.080035      2.000000
  0.000000 -0.055216  0.074307      2.000000
  0.028274 -0.055216  0.074307      4.000000
  0.056547 -0.055216  0.074307      4.000000
  0.084821 -0.055216  0.074307      4.000000
  0.113094 -0.055216  0.074307      2.000000
  0.000000 -0.027608  0.068578      2.000000
  0.028274 -0.027608  0.068578      4.000000
  0.056547 -0.027608  0.068578      4.000000
  0.084821 -0.027608  0.068578      4.000000
  0.113094 -0.027608  0.068578      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =    105   k-points in BZ     NKDIM =    105   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  18432
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8228
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   32
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   64
   support grid    NGXF=    48 NGYF=   48 NGZF=   64
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of   9.02,  8.81,  8.18 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.05, 17.62, 16.37 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Sb4                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   7.21  7.38 10.60*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.447E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 121.75
  Ionic Valenz
   ZVAL   =   5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      20.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.85       214.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.883143  1.668898 10.611741  0.779941
  Thomas-Fermi vector in A             =   2.003869
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :      127.40
      direct lattice vectors                 reciprocal lattice vectors
     4.421100140  0.000000000  0.000000000     0.226188046  0.000000000  0.000000000
     0.000000000  4.527699947  0.000000000     0.000000000  0.220862692 -0.045826117
     0.000000000  1.320518923  6.364348201     0.000000000  0.000000000  0.157125281

  length of vectors
     4.421100140  4.527699947  6.499899864     0.226188046  0.225566757  0.157125281


 
 k-points in units of 2pi/SCALE and weight: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.003
   0.02827351  0.00000000  0.00000000       0.006
   0.05654701  0.00000000  0.00000000       0.006
   0.08482052  0.00000000  0.00000000       0.006
   0.11309402  0.00000000  0.00000000       0.003
   0.00000000  0.02760784 -0.00572826       0.006
   0.02827351  0.02760784 -0.00572826       0.013
   0.05654701  0.02760784 -0.00572826       0.013
   0.08482052  0.02760784 -0.00572826       0.013
   0.11309402  0.02760784 -0.00572826       0.006
   0.00000000  0.05521567 -0.01145653       0.006
   0.02827351  0.05521567 -0.01145653       0.013
   0.05654701  0.05521567 -0.01145653       0.013
   0.08482052  0.05521567 -0.01145653       0.013
   0.11309402  0.05521567 -0.01145653       0.006
   0.00000000  0.08282351 -0.01718479       0.006
   0.02827351  0.08282351 -0.01718479       0.013
   0.05654701  0.08282351 -0.01718479       0.013
   0.08482052  0.08282351 -0.01718479       0.013
   0.11309402  0.08282351 -0.01718479       0.006
   0.00000000  0.11043135 -0.02291306       0.003
   0.02827351  0.11043135 -0.02291306       0.006
   0.05654701  0.11043135 -0.02291306       0.006
   0.08482052  0.11043135 -0.02291306       0.006
   0.11309402  0.11043135 -0.02291306       0.003
   0.00000000  0.00000000  0.03142506       0.006
   0.02827351  0.00000000  0.03142506       0.013
   0.05654701  0.00000000  0.03142506       0.013
   0.08482052  0.00000000  0.03142506       0.013
   0.11309402  0.00000000  0.03142506       0.006
   0.00000000  0.02760784  0.02569679       0.006
   0.02827351  0.02760784  0.02569679       0.013
   0.05654701  0.02760784  0.02569679       0.013
   0.08482052  0.02760784  0.02569679       0.013
   0.11309402  0.02760784  0.02569679       0.006
   0.00000000  0.05521567  0.01996853       0.006
   0.02827351  0.05521567  0.01996853       0.013
   0.05654701  0.05521567  0.01996853       0.013
   0.08482052  0.05521567  0.01996853       0.013
   0.11309402  0.05521567  0.01996853       0.006
   0.00000000  0.08282351  0.01424026       0.006
   0.02827351  0.08282351  0.01424026       0.013
   0.05654701  0.08282351  0.01424026       0.013
   0.08482052  0.08282351  0.01424026       0.013
   0.11309402  0.08282351  0.01424026       0.006
   0.00000000  0.11043135  0.00851200       0.006
   0.02827351  0.11043135  0.00851200       0.013
   0.05654701  0.11043135  0.00851200       0.013
   0.08482052  0.11043135  0.00851200       0.013
   0.11309402  0.11043135  0.00851200       0.006
   0.00000000 -0.08282351  0.04860985       0.006
   0.02827351 -0.08282351  0.04860985       0.013
   0.05654701 -0.08282351  0.04860985       0.013
   0.08482052 -0.08282351  0.04860985       0.013
   0.11309402 -0.08282351  0.04860985       0.006
   0.00000000 -0.05521567  0.04288159       0.006
   0.02827351 -0.05521567  0.04288159       0.013
   0.05654701 -0.05521567  0.04288159       0.013
   0.08482052 -0.05521567  0.04288159       0.013
   0.11309402 -0.05521567  0.04288159       0.006
   0.00000000 -0.02760784  0.03715332       0.006
   0.02827351 -0.02760784  0.03715332       0.013
   0.05654701 -0.02760784  0.03715332       0.013
   0.08482052 -0.02760784  0.03715332       0.013
   0.11309402 -0.02760784  0.03715332       0.006
   0.00000000  0.00000000  0.06285011       0.006
   0.02827351  0.00000000  0.06285011       0.013
   0.05654701  0.00000000  0.06285011       0.013
   0.08482052  0.00000000  0.06285011       0.013
   0.11309402  0.00000000  0.06285011       0.006
   0.00000000  0.02760784  0.05712185       0.006
   0.02827351  0.02760784  0.05712185       0.013
   0.05654701  0.02760784  0.05712185       0.013
   0.08482052  0.02760784  0.05712185       0.013
   0.11309402  0.02760784  0.05712185       0.006
   0.00000000  0.05521567  0.05139358       0.006
   0.02827351  0.05521567  0.05139358       0.013
   0.05654701  0.05521567  0.05139358       0.013
   0.08482052  0.05521567  0.05139358       0.013
   0.11309402  0.05521567  0.05139358       0.006
   0.00000000  0.08282351  0.04566532       0.006
   0.02827351  0.08282351  0.04566532       0.013
   0.05654701  0.08282351  0.04566532       0.013
   0.08482052  0.08282351  0.04566532       0.013
   0.11309402  0.08282351  0.04566532       0.006
   0.00000000  0.11043135  0.03993705       0.006
   0.02827351  0.11043135  0.03993705       0.013
   0.05654701  0.11043135  0.03993705       0.013
   0.08482052  0.11043135  0.03993705       0.013
   0.11309402  0.11043135  0.03993705       0.006
   0.00000000 -0.08282351  0.08003491       0.006
   0.02827351 -0.08282351  0.08003491       0.013
   0.05654701 -0.08282351  0.08003491       0.013
   0.08482052 -0.08282351  0.08003491       0.013
   0.11309402 -0.08282351  0.08003491       0.006
   0.00000000 -0.05521567  0.07430664       0.006
   0.02827351 -0.05521567  0.07430664       0.013
   0.05654701 -0.05521567  0.07430664       0.013
   0.08482052 -0.05521567  0.07430664       0.013
   0.11309402 -0.05521567  0.07430664       0.006
   0.00000000 -0.02760784  0.06857838       0.006
   0.02827351 -0.02760784  0.06857838       0.013
   0.05654701 -0.02760784  0.06857838       0.013
   0.08482052 -0.02760784  0.06857838       0.013
   0.11309402 -0.02760784  0.06857838       0.006
 
 k-points in reciprocal lattice and weights: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.003
   0.12500000  0.00000000  0.00000000       0.006
   0.25000000  0.00000000  0.00000000       0.006
   0.37500000  0.00000000  0.00000000       0.006
   0.50000000  0.00000000  0.00000000       0.003
   0.00000000  0.12500000  0.00000000       0.006
   0.12500000  0.12500000  0.00000000       0.013
   0.25000000  0.12500000  0.00000000       0.013
   0.37500000  0.12500000  0.00000000       0.013
   0.50000000  0.12500000  0.00000000       0.006
   0.00000000  0.25000000  0.00000000       0.006
   0.12500000  0.25000000  0.00000000       0.013
   0.25000000  0.25000000  0.00000000       0.013
   0.37500000  0.25000000  0.00000000       0.013
   0.50000000  0.25000000  0.00000000       0.006
   0.00000000  0.37500000 -0.00000000       0.006
   0.12500000  0.37500000 -0.00000000       0.013
   0.25000000  0.37500000 -0.00000000       0.013
   0.37500000  0.37500000 -0.00000000       0.013
   0.50000000  0.37500000 -0.00000000       0.006
   0.00000000  0.50000000  0.00000000       0.003
   0.12500000  0.50000000  0.00000000       0.006
   0.25000000  0.50000000  0.00000000       0.006
   0.37500000  0.50000000  0.00000000       0.006
   0.50000000  0.50000000  0.00000000       0.003
   0.00000000  0.00000000  0.20000000       0.006
   0.12500000  0.00000000  0.20000000       0.013
   0.25000000  0.00000000  0.20000000       0.013
   0.37500000  0.00000000  0.20000000       0.013
   0.50000000  0.00000000  0.20000000       0.006
   0.00000000  0.12500000  0.20000000       0.006
   0.12500000  0.12500000  0.20000000       0.013
   0.25000000  0.12500000  0.20000000       0.013
   0.37500000  0.12500000  0.20000000       0.013
   0.50000000  0.12500000  0.20000000       0.006
   0.00000000  0.25000000  0.20000000       0.006
   0.12500000  0.25000000  0.20000000       0.013
   0.25000000  0.25000000  0.20000000       0.013
   0.37500000  0.25000000  0.20000000       0.013
   0.50000000  0.25000000  0.20000000       0.006
   0.00000000  0.37500000  0.20000000       0.006
   0.12500000  0.37500000  0.20000000       0.013
   0.25000000  0.37500000  0.20000000       0.013
   0.37500000  0.37500000  0.20000000       0.013
   0.50000000  0.37500000  0.20000000       0.006
   0.00000000  0.50000000  0.20000000       0.006
   0.12500000  0.50000000  0.20000000       0.013
   0.25000000  0.50000000  0.20000000       0.013
   0.37500000  0.50000000  0.20000000       0.013
   0.50000000  0.50000000  0.20000000       0.006
   0.00000000 -0.37500000  0.20000000       0.006
   0.12500000 -0.37500000  0.20000000       0.013
   0.25000000 -0.37500000  0.20000000       0.013
   0.37500000 -0.37500000  0.20000000       0.013
   0.50000000 -0.37500000  0.20000000       0.006
   0.00000000 -0.25000000  0.20000000       0.006
   0.12500000 -0.25000000  0.20000000       0.013
   0.25000000 -0.25000000  0.20000000       0.013
   0.37500000 -0.25000000  0.20000000       0.013
   0.50000000 -0.25000000  0.20000000       0.006
   0.00000000 -0.12500000  0.20000000       0.006
   0.12500000 -0.12500000  0.20000000       0.013
   0.25000000 -0.12500000  0.20000000       0.013
   0.37500000 -0.12500000  0.20000000       0.013
   0.50000000 -0.12500000  0.20000000       0.006
   0.00000000  0.00000000  0.40000000       0.006
   0.12500000  0.00000000  0.40000000       0.013
   0.25000000  0.00000000  0.40000000       0.013
   0.37500000  0.00000000  0.40000000       0.013
   0.50000000  0.00000000  0.40000000       0.006
   0.00000000  0.12500000  0.40000000       0.006
   0.12500000  0.12500000  0.40000000       0.013
   0.25000000  0.12500000  0.40000000       0.013
   0.37500000  0.12500000  0.40000000       0.013
   0.50000000  0.12500000  0.40000000       0.006
   0.00000000  0.25000000  0.40000000       0.006
   0.12500000  0.25000000  0.40000000       0.013
   0.25000000  0.25000000  0.40000000       0.013
   0.37500000  0.25000000  0.40000000       0.013
   0.50000000  0.25000000  0.40000000       0.006
   0.00000000  0.37500000  0.40000000       0.006
   0.12500000  0.37500000  0.40000000       0.013
   0.25000000  0.37500000  0.40000000       0.013
   0.37500000  0.37500000  0.40000000       0.013
   0.50000000  0.37500000  0.40000000       0.006
   0.00000000  0.50000000  0.40000000       0.006
   0.12500000  0.50000000  0.40000000       0.013
   0.25000000  0.50000000  0.40000000       0.013
   0.37500000  0.50000000  0.40000000       0.013
   0.50000000  0.50000000  0.40000000       0.006
   0.00000000 -0.37500000  0.40000000       0.006
   0.12500000 -0.37500000  0.40000000       0.013
   0.25000000 -0.37500000  0.40000000       0.013
   0.37500000 -0.37500000  0.40000000       0.013
   0.50000000 -0.37500000  0.40000000       0.006
   0.00000000 -0.25000000  0.40000000       0.006
   0.12500000 -0.25000000  0.40000000       0.013
   0.25000000 -0.25000000  0.40000000       0.013
   0.37500000 -0.25000000  0.40000000       0.013
   0.50000000 -0.25000000  0.40000000       0.006
   0.00000000 -0.12500000  0.40000000       0.006
   0.12500000 -0.12500000  0.40000000       0.013
   0.25000000 -0.12500000  0.40000000       0.013
   0.37500000 -0.12500000  0.40000000       0.013
   0.50000000 -0.12500000  0.40000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.75000000  0.66007000  0.68366998
   0.25000000  0.06336200  0.76275802
   0.75000000  0.93663800  0.23724200
   0.25000000  0.33993000  0.31632999
 
 position of ions in cartesian coordinates  (Angst):
   3.31582510  3.89139806  4.35111383
   1.10527503  1.29412053  4.85445761
   3.31582510  4.55409836  1.50989068
   1.10527503  1.95682077  2.01323418
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2333
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:    2327
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:    2318
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:    2320
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:    2330
 k-point  6 :   0.0000 0.1250 0.0000  plane waves:    2306
 k-point  7 :   0.1250 0.1250 0.0000  plane waves:    2318
 k-point  8 :   0.2500 0.1250 0.0000  plane waves:    2317
 k-point  9 :   0.3750 0.1250 0.0000  plane waves:    2315
 k-point 10 :   0.5000 0.1250 0.0000  plane waves:    2328
 k-point 11 :   0.0000 0.2500 0.0000  plane waves:    2316
 k-point 12 :   0.1250 0.2500 0.0000  plane waves:    2313
 k-point 13 :   0.2500 0.2500 0.0000  plane waves:    2326
 k-point 14 :   0.3750 0.2500 0.0000  plane waves:    2318
 k-point 15 :   0.5000 0.2500 0.0000  plane waves:    2318
 k-point 16 :   0.0000 0.3750-0.0000  plane waves:    2314
 k-point 17 :   0.1250 0.3750-0.0000  plane waves:    2312
 k-point 18 :   0.2500 0.3750-0.0000  plane waves:    2312
 k-point 19 :   0.3750 0.3750-0.0000  plane waves:    2318
 k-point 20 :   0.5000 0.3750-0.0000  plane waves:    2314
 k-point 21 :   0.0000 0.5000 0.0000  plane waves:    2320
 k-point 22 :   0.1250 0.5000 0.0000  plane waves:    2306
 k-point 23 :   0.2500 0.5000 0.0000  plane waves:    2306
 k-point 24 :   0.3750 0.5000 0.0000  plane waves:    2314
 k-point 25 :   0.5000 0.5000 0.0000  plane waves:    2312
 k-point 26 :   0.0000 0.0000 0.2000  plane waves:    2319
 k-point 27 :   0.1250 0.0000 0.2000  plane waves:    2328
 k-point 28 :   0.2500 0.0000 0.2000  plane waves:    2318
 k-point 29 :   0.3750 0.0000 0.2000  plane waves:    2322
 k-point 30 :   0.5000 0.0000 0.2000  plane waves:    2316
 k-point 31 :   0.0000 0.1250 0.2000  plane waves:    2335
 k-point 32 :   0.1250 0.1250 0.2000  plane waves:    2324
 k-point 33 :   0.2500 0.1250 0.2000  plane waves:    2322
 k-point 34 :   0.3750 0.1250 0.2000  plane waves:    2320
 k-point 35 :   0.5000 0.1250 0.2000  plane waves:    2310
 k-point 36 :   0.0000 0.2500 0.2000  plane waves:    2316
 k-point 37 :   0.1250 0.2500 0.2000  plane waves:    2317
 k-point 38 :   0.2500 0.2500 0.2000  plane waves:    2314
 k-point 39 :   0.3750 0.2500 0.2000  plane waves:    2321
 k-point 40 :   0.5000 0.2500 0.2000  plane waves:    2324
 k-point 41 :   0.0000 0.3750 0.2000  plane waves:    2315
 k-point 42 :   0.1250 0.3750 0.2000  plane waves:    2300
 k-point 43 :   0.2500 0.3750 0.2000  plane waves:    2306
 k-point 44 :   0.3750 0.3750 0.2000  plane waves:    2315
 k-point 45 :   0.5000 0.3750 0.2000  plane waves:    2320
 k-point 46 :   0.0000 0.5000 0.2000  plane waves:    2310
 k-point 47 :   0.1250 0.5000 0.2000  plane waves:    2305
 k-point 48 :   0.2500 0.5000 0.2000  plane waves:    2313
 k-point 49 :   0.3750 0.5000 0.2000  plane waves:    2313
 k-point 50 :   0.5000 0.5000 0.2000  plane waves:    2320
 k-point 51 :   0.0000-0.3750 0.2000  plane waves:    2301
 k-point 52 :   0.1250-0.3750 0.2000  plane waves:    2307
 k-point 53 :   0.2500-0.3750 0.2000  plane waves:    2313
 k-point 54 :   0.3750-0.3750 0.2000  plane waves:    2313
 k-point 55 :   0.5000-0.3750 0.2000  plane waves:    2326
 k-point 56 :   0.0000-0.2500 0.2000  plane waves:    2305
 k-point 57 :   0.1250-0.2500 0.2000  plane waves:    2308
 k-point 58 :   0.2500-0.2500 0.2000  plane waves:    2316
 k-point 59 :   0.3750-0.2500 0.2000  plane waves:    2317
 k-point 60 :   0.5000-0.2500 0.2000  plane waves:    2326
 k-point 61 :   0.0000-0.1250 0.2000  plane waves:    2320
 k-point 62 :   0.1250-0.1250 0.2000  plane waves:    2317
 k-point 63 :   0.2500-0.1250 0.2000  plane waves:    2318
 k-point 64 :   0.3750-0.1250 0.2000  plane waves:    2317
 k-point 65 :   0.5000-0.1250 0.2000  plane waves:    2312
 k-point 66 :   0.0000 0.0000 0.4000  plane waves:    2330
 k-point 67 :   0.1250 0.0000 0.4000  plane waves:    2322
 k-point 68 :   0.2500 0.0000 0.4000  plane waves:    2313
 k-point 69 :   0.3750 0.0000 0.4000  plane waves:    2299
 k-point 70 :   0.5000 0.0000 0.4000  plane waves:    2308
 k-point 71 :   0.0000 0.1250 0.4000  plane waves:    2321
 k-point 72 :   0.1250 0.1250 0.4000  plane waves:    2323
 k-point 73 :   0.2500 0.1250 0.4000  plane waves:    2319
 k-point 74 :   0.3750 0.1250 0.4000  plane waves:    2317
 k-point 75 :   0.5000 0.1250 0.4000  plane waves:    2324
 k-point 76 :   0.0000 0.2500 0.4000  plane waves:    2317
 k-point 77 :   0.1250 0.2500 0.4000  plane waves:    2312
 k-point 78 :   0.2500 0.2500 0.4000  plane waves:    2313
 k-point 79 :   0.3750 0.2500 0.4000  plane waves:    2320
 k-point 80 :   0.5000 0.2500 0.4000  plane waves:    2314
 k-point 81 :   0.0000 0.3750 0.4000  plane waves:    2319
 k-point 82 :   0.1250 0.3750 0.4000  plane waves:    2315
 k-point 83 :   0.2500 0.3750 0.4000  plane waves:    2297
 k-point 84 :   0.3750 0.3750 0.4000  plane waves:    2311
 k-point 85 :   0.5000 0.3750 0.4000  plane waves:    2306
 k-point 86 :   0.0000 0.5000 0.4000  plane waves:    2321
 k-point 87 :   0.1250 0.5000 0.4000  plane waves:    2310
 k-point 88 :   0.2500 0.5000 0.4000  plane waves:    2310
 k-point 89 :   0.3750 0.5000 0.4000  plane waves:    2313
 k-point 90 :   0.5000 0.5000 0.4000  plane waves:    2302
 k-point 91 :   0.0000-0.3750 0.4000  plane waves:    2308
 k-point 92 :   0.1250-0.3750 0.4000  plane waves:    2300
 k-point 93 :   0.2500-0.3750 0.4000  plane waves:    2302
 k-point 94 :   0.3750-0.3750 0.4000  plane waves:    2313
 k-point 95 :   0.5000-0.3750 0.4000  plane waves:    2310
 k-point 96 :   0.0000-0.2500 0.4000  plane waves:    2305
 k-point 97 :   0.1250-0.2500 0.4000  plane waves:    2310
 k-point 98 :   0.2500-0.2500 0.4000  plane waves:    2309
 k-point 99 :   0.3750-0.2500 0.4000  plane waves:    2313
 k-point ** :   0.5000-0.2500 0.4000  plane waves:    2310
 k-point ** :   0.0000-0.1250 0.4000  plane waves:    2311
 k-point ** :   0.1250-0.1250 0.4000  plane waves:    2314
 k-point ** :   0.2500-0.1250 0.4000  plane waves:    2313
 k-point ** :   0.3750-0.1250 0.4000  plane waves:    2312
 k-point ** :   0.5000-0.1250 0.4000  plane waves:    2310

 maximum and minimum number of plane-waves per node :       308      272

 maximum number of plane-waves:      2335
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   10
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -10


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    34852. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3339. kBytes
   fftplans  :        187. kBytes
   grid      :        243. kBytes
   one-center:          8. kBytes
   wavefun   :       1075. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 21
  (NGX  = 48   NGY  = 48   NGZ  = 64)
  gives a total of   4725 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges           51 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.352
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0017: real time    0.0053


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0101: real time    0.0643
    SETDIJ:  cpu time    0.0200: real time    0.0315
     EDDAV:  cpu time    0.8831: real time    1.0101
       DOS:  cpu time    0.0022: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time    0.9155: real time    1.1224

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.7356486E+02  (-0.5865516E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.56004378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.28550409
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =        -0.00068395
  eigenvalues    EBANDS =       115.53165471
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        73.56485847 eV

  energy without entropy =       73.56554242  energy(sigma->0) =       73.56508645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    1.0543: real time    1.0638
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0555: real time    1.0650

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.8514086E+02  (-0.8278708E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.56004378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.28550409
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00483757
  eigenvalues    EBANDS =        30.38527527
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.57599945 eV

  energy without entropy =      -11.58083702  energy(sigma->0) =      -11.57761197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    1.0145: real time    1.0184
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0197

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.4510125E+01  (-0.4477286E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.56004378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.28550409
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00451600
  eigenvalues    EBANDS =        25.87547173
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.08612456 eV

  energy without entropy =      -16.09064056  energy(sigma->0) =      -16.08762989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.9095: real time    0.9203
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.9109: real time    0.9217

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4184726E-01  (-0.4182970E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.56004378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.28550409
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00455563
  eigenvalues    EBANDS =        25.83358484
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12797182 eV

  energy without entropy =      -16.13252745  energy(sigma->0) =      -16.12949037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    1.0208: real time    1.0297
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0130: real time    0.0757
    MIXING:  cpu time    0.0019: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time    1.0371: real time    1.1187

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.7891744E-03  (-0.7891586E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2001682 magnetization 

 Broyden mixing:
  rms(total) = 0.39089E+00    rms(broyden)= 0.39089E+00
  rms(prec ) = 0.45206E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.56004378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.28550409
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00455581
  eigenvalues    EBANDS =        25.83279548
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12876100 eV

  energy without entropy =      -16.13331681  energy(sigma->0) =      -16.13027960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0105
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8693: real time    0.8705
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0014: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.8859: real time    0.8999

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1493286E-01  (-0.1847059E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2004955 magnetization 

 Broyden mixing:
  rms(total) = 0.23313E+00    rms(broyden)= 0.23313E+00
  rms(prec ) = 0.27001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4609
  2.4609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -29.95947625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.14696996
  PAW double counting   =       827.08216979     -611.33835106
  entropy T*S    EENTRO =         0.00432516
  eigenvalues    EBANDS =        26.18902646
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11382814 eV

  energy without entropy =      -16.11815329  energy(sigma->0) =      -16.11526985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0101
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8902: real time    0.8911
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0004: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.9046: real time    0.9148

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.6373943E-02  (-0.2279748E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2030141 magnetization 

 Broyden mixing:
  rms(total) = 0.13689E-01    rms(broyden)= 0.13689E-01
  rms(prec ) = 0.21745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7779
  1.0896  2.4662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -30.61659842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91444888
  PAW double counting   =      1127.59713018     -911.96440678
  entropy T*S    EENTRO =         0.00410556
  eigenvalues    EBANDS =        26.73131643
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10745419 eV

  energy without entropy =      -16.11155975  energy(sigma->0) =      -16.10882271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0101
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9295: real time    0.9313
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0004: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9536

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.1941812E-03  (-0.1696003E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2034981 magnetization 

 Broyden mixing:
  rms(total) = 0.81088E-02    rms(broyden)= 0.81088E-02
  rms(prec ) = 0.10675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9478
  1.2635  2.5045  2.0753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -30.65430791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89674406
  PAW double counting   =      1135.96492901     -920.33526813
  entropy T*S    EENTRO =         0.00417660
  eigenvalues    EBANDS =        26.75411840
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10764837 eV

  energy without entropy =      -16.11182497  energy(sigma->0) =      -16.10904057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9120: real time    0.9133
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9260: real time    0.9368

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.9005932E-04  (-0.2512228E-04)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2036186 magnetization 

 Broyden mixing:
  rms(total) = 0.20945E-02    rms(broyden)= 0.20945E-02
  rms(prec ) = 0.26056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7794
  2.4814  2.4814  1.0773  1.0773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -30.69325256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88618803
  PAW double counting   =      1132.78409715     -917.15419094
  entropy T*S    EENTRO =         0.00418531
  eigenvalues    EBANDS =        26.78216292
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10773843 eV

  energy without entropy =      -16.11192375  energy(sigma->0) =      -16.10913354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7048: real time    0.7072
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.7097: real time    0.7206

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.6035257E-05  (-0.1245408E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2036186 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48519435
  Ewald energy   TEWEN  =      -636.26214149
  -Hartree energ DENC   =       -30.70000351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88520867
  PAW double counting   =      1130.51087106     -914.88048614
  entropy T*S    EENTRO =         0.00418697
  eigenvalues    EBANDS =        26.78744811
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10774447 eV

  energy without entropy =      -16.11193144  energy(sigma->0) =      -16.10914012


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4152       2 -86.5426       3 -86.5426       4 -86.4152
 
 
 
 E-fermi :   6.4056     XC(G=0):  -9.3132     alpha+bet :-11.2401


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7826      2.00000
      2      -3.3673      2.00000
      3      -0.8747      2.00000
      4       0.0674      2.00000
      5       2.2216      2.00000
      6       3.0100      2.00000
      7       3.6811      2.00000
      8       4.3110      2.00000
      9       5.0612      2.00000
     10       6.3147      1.68798
     11       8.4728     -0.00000
     12       9.1383     -0.00000
     13       9.3765     -0.00000
     14       9.4882     -0.00000
     15       9.5339     -0.00000
     16       9.9510     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6703      2.00000
      2      -3.2593      2.00000
      3      -1.2649      2.00000
      4       0.0126      2.00000
      5       2.0906      2.00000
      6       3.1810      2.00000
      7       3.7294      2.00000
      8       4.5298      2.00000
      9       5.1450      2.00000
     10       5.9065      2.00236
     11       8.5439     -0.00000
     12       8.9828     -0.00000
     13       9.2307     -0.00000
     14       9.5283     -0.00000
     15       9.5722     -0.00000
     16       9.7201     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3357      2.00000
      2      -2.9423      2.00000
      3      -2.1387      2.00000
      4      -0.2968      2.00000
      5       1.9654      2.00000
      6       3.5317      2.00000
      7       4.0036      2.00000
      8       4.9961      2.00000
      9       5.1096      2.00000
     10       5.3679      2.00000
     11       7.7806     -0.00000
     12       7.9709     -0.00000
     13       9.0585     -0.00000
     14       9.1456     -0.00000
     15       9.8584     -0.00000
     16      10.0096     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7869      2.00000
      2      -3.1426      2.00000
      3      -2.4024      2.00000
      4      -0.9546      2.00000
      5       2.2350      2.00000
      6       3.5403      2.00000
      7       4.5439      2.00000
      8       4.6085      2.00000
      9       5.5167      2.00000
     10       5.5896      2.00000
     11       6.8606     -0.00596
     12       7.1518     -0.00000
     13       8.2423     -0.00000
     14       8.3186     -0.00000
     15      10.0488     -0.00000
     16      10.1612     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0420      2.00000
      2      -4.0420      2.00000
      3      -1.7224      2.00000
      4      -1.7224      2.00000
      5       2.8461      2.00000
      6       2.8461      2.00000
      7       5.0374      2.00000
      8       5.0374      2.00000
      9       5.3491      2.00000
     10       5.3491      2.00000
     11       6.8635     -0.00563
     12       6.8635     -0.00563
     13       7.7599     -0.00000
     14       7.7599     -0.00000
     15      10.1793     -0.00000
     16      10.1793     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6831      2.00000
      2      -3.2943      2.00000
      3      -1.2331      2.00000
      4       0.0076      2.00000
      5       2.0489      2.00000
      6       3.1282      2.00000
      7       3.7819      2.00000
      8       4.8378      2.00000
      9       5.1571      2.00000
     10       6.1263      2.06382
     11       8.3403     -0.00000
     12       8.8820     -0.00000
     13       8.9042     -0.00000
     14       9.1262     -0.00000
     15       9.6998     -0.00000
     16       9.7617     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5717      2.00000
      2      -3.1873      2.00000
      3      -1.4906      2.00000
      4      -0.0907      2.00000
      5       2.0153      2.00000
      6       2.8914      2.00000
      7       4.2465      2.00000
      8       4.3869      2.00000
      9       5.7102      2.00001
     10       5.8291      2.00035
     11       7.5859     -0.00000
     12       8.7387     -0.00000
     13       8.8642     -0.00000
     14       9.4938     -0.00000
     15       9.6987     -0.00000
     16       9.9558     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2404      2.00000
      2      -2.8738      2.00000
      3      -2.1924      2.00000
      4      -0.3980      2.00000
      5       2.0612      2.00000
      6       2.7664      2.00000
      7       4.1993      2.00000
      8       4.6998      2.00000
      9       5.3454      2.00000
     10       5.8124      2.00023
     11       6.9525     -0.00076
     12       8.1764     -0.00000
     13       8.6807     -0.00000
     14       9.5144     -0.00000
     15       9.9220     -0.00000
     16      10.3604     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6991      2.00000
      2      -3.1057      2.00000
      3      -2.3488      2.00000
      4      -0.9766      2.00000
      5       2.3277      2.00000
      6       3.0160      2.00000
      7       3.9355      2.00000
      8       4.5267      2.00000
      9       4.9053      2.00000
     10       5.7062      2.00001
     11       6.9519     -0.00077
     12       8.0331     -0.00000
     13       8.3240     -0.00000
     14       9.0446     -0.00000
     15       9.9602     -0.00000
     16      10.1750     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9703      2.00000
      2      -3.9703      2.00000
      3      -1.6909      2.00000
      4      -1.6909      2.00000
      5       2.8623      2.00000
      6       2.8623      2.00000
      7       3.9429      2.00000
      8       3.9429      2.00000
      9       5.2578      2.00000
     10       5.2578      2.00000
     11       7.4633     -0.00000
     12       7.4633     -0.00000
     13       8.6310     -0.00000
     14       8.6310     -0.00000
     15       9.9361     -0.00000
     16       9.9361     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3946      2.00000
      2      -3.0978      2.00000
      3      -1.9980      2.00000
      4      -0.3404      2.00000
      5       2.0293      2.00000
      6       3.4711      2.00000
      7       4.1557      2.00000
      8       5.4157      2.00000
      9       5.5001      2.00000
     10       5.8038      2.00018
     11       7.5712     -0.00000
     12       7.7799     -0.00000
     13       8.4006     -0.00000
     14       9.0301     -0.00000
     15       9.1260     -0.00000
     16       9.8062     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2863      2.00000
      2      -2.9937      2.00000
      3      -2.0806      2.00000
      4      -0.4203      2.00000
      5       2.1062      2.00000
      6       2.7285      2.00000
      7       4.3838      2.00000
      8       5.0665      2.00000
      9       5.4162      2.00000
     10       6.0893      2.04785
     11       6.9296     -0.00133
     12       7.9838     -0.00000
     13       8.2886     -0.00000
     14       9.1497     -0.00000
     15       9.6033     -0.00000
     16      10.3043     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9661      2.00000
      2      -2.6887      2.00000
      3      -2.4123      2.00000
      4      -0.6613      2.00000
      5       2.1662      2.00000
      6       2.3634      2.00000
      7       3.6330      2.00000
      8       4.4527      2.00000
      9       5.0367      2.00000
     10       6.0823      2.04461
     11       7.0182     -0.00013
     12       7.8407     -0.00000
     13       8.5056     -0.00000
     14       9.5975     -0.00000
     15      10.4133     -0.00000
     16      10.9241     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4502      2.00000
      2      -3.0384      2.00000
      3      -2.2095      2.00000
      4      -1.0616      2.00000
      5       2.1079      2.00000
      6       2.6497      2.00000
      7       3.3691      2.00000
      8       3.7010      2.00000
      9       4.2297      2.00000
     10       5.2395      2.00000
     11       7.9200     -0.00000
     12       8.1495     -0.00000
     13       8.7895     -0.00000
     14       9.8553     -0.00000
     15      10.2984     -0.00000
     16      11.1821     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7777      2.00000
      2      -3.7777      2.00000
      3      -1.6225      2.00000
      4      -1.6225      2.00000
      5       2.4643      2.00000
      6       2.4643      2.00000
      7       3.3605      2.00000
      8       3.3605      2.00000
      9       4.3761      2.00000
     10       4.3761      2.00000
     11       8.3878     -0.00000
     12       8.3878     -0.00000
     13       9.2016     -0.00000
     14       9.2016     -0.00000
     15      10.7097     -0.00000
     16      10.7097     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9689      2.00000
      2      -3.0597      2.00000
      3      -2.5507      2.00000
      4      -0.8755      2.00000
      5       2.3866      2.00000
      6       3.9795      2.00000
      7       4.6051      2.00000
      8       4.7783      2.00000
      9       5.6521      2.00000
     10       6.5320      0.13234
     11       6.7725     -0.02628
     12       6.8866     -0.00350
     13       8.2569     -0.00000
     14       8.3274     -0.00000
     15       8.5063     -0.00000
     16       9.7289     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8666      2.00000
      2      -2.9875      2.00000
      3      -2.5203      2.00000
      4      -0.8810      2.00000
      5       2.4876      2.00000
      6       2.9247      2.00000
      7       4.5093      2.00000
      8       4.5969      2.00000
      9       5.1942      2.00000
     10       6.1042      2.05468
     11       6.8601     -0.00602
     12       7.8261     -0.00000
     13       8.1749     -0.00000
     14       8.4604     -0.00000
     15       9.4586     -0.00000
     16      10.0710     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5678      2.00000
      2      -2.8778      2.00000
      3      -2.4004      2.00000
      4      -0.9526      2.00000
      5       2.0008      2.00000
      6       2.7673      2.00000
      7       3.3507      2.00000
      8       3.8299      2.00000
      9       4.5111      2.00000
     10       5.5582      2.00000
     11       7.4059     -0.00000
     12       7.9474     -0.00000
     13       8.8649     -0.00000
     14       9.8003     -0.00000
     15      10.1112     -0.00000
     16      11.2065     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1027      2.00000
      2      -3.0609      2.00000
      3      -2.0542      2.00000
      4      -1.1793      2.00000
      5       1.6377      2.00000
      6       2.4583      2.00000
      7       2.9469      2.00000
      8       3.4171      2.00000
      9       3.8955      2.00000
     10       4.7565      2.00000
     11       7.2881     -0.00000
     12       8.2755     -0.00000
     13       9.4659     -0.00000
     14      11.0151     -0.00000
     15      11.1975     -0.00000
     16      11.6109     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5462      2.00000
      2      -3.5462      2.00000
      3      -1.5801      2.00000
      4      -1.5801      2.00000
      5       1.8195      2.00000
      6       1.8195      2.00000
      7       3.1462      2.00000
      8       3.1462      2.00000
      9       4.0772      2.00000
     10       4.0772      2.00000
     11       7.6463     -0.00000
     12       7.6463     -0.00000
     13      10.6555     -0.00000
     14      10.6555     -0.00000
     15      11.7289     -0.00000
     16      11.7289     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6756      2.00000
      2      -3.3970      2.00000
      3      -2.4591      2.00000
      4      -1.1699      2.00000
      5       2.7067      2.00000
      6       4.1275      2.00000
      7       4.3374      2.00000
      8       5.3648      2.00000
      9       5.5404      2.00000
     10       5.7608      2.00005
     11       6.7236     -0.04703
     12       7.5498     -0.00000
     13       7.7230     -0.00000
     14       7.8961     -0.00000
     15       8.3454     -0.00000
     16       9.6917     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5787      2.00000
      2      -3.3297      2.00000
      3      -2.4054      2.00000
      4      -1.1398      2.00000
      5       2.8016      2.00000
      6       3.2007      2.00000
      7       4.1528      2.00000
      8       4.1857      2.00000
      9       5.2499      2.00000
     10       6.2858      1.83916
     11       6.8288     -0.01080
     12       7.5634     -0.00000
     13       7.9796     -0.00000
     14       8.7607     -0.00000
     15       9.4293     -0.00000
     16       9.6616     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2995      2.00000
      2      -3.1815      2.00000
      3      -2.2544      2.00000
      4      -1.1051      2.00000
      5       2.0709      2.00000
      6       2.8771      2.00000
      7       3.1678      2.00000
      8       3.9540      2.00000
      9       4.0688      2.00000
     10       5.1683      2.00000
     11       7.4193     -0.00000
     12       8.6860     -0.00000
     13       8.7069     -0.00000
     14       9.2547     -0.00000
     15      10.7593     -0.00000
     16      10.8664     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8820      2.00000
      2      -3.1542      2.00000
      3      -1.9846      2.00000
      4      -1.2240      2.00000
      5       1.5050      2.00000
      6       2.1129      2.00000
      7       2.9996      2.00000
      8       3.4977      2.00000
      9       3.6442      2.00000
     10       4.6180      2.00000
     11       7.0774     -0.00002
     12       7.9329     -0.00000
     13      10.4880     -0.00000
     14      10.6391     -0.00000
     15      11.5655     -0.00000
     16      11.9068      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4331      2.00000
      2      -3.4331      2.00000
      3      -1.5788      2.00000
      4      -1.5788      2.00000
      5       1.5891      2.00000
      6       1.5891      2.00000
      7       2.9443      2.00000
      8       2.9443      2.00000
      9       4.1559      2.00000
     10       4.1559      2.00000
     11       7.2913     -0.00000
     12       7.2913     -0.00000
     13      11.4376     -0.00000
     14      11.4376     -0.00000
     15      11.7585     -0.00000
     16      11.7585     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6901      2.00000
      2      -3.6593      2.00000
      3      -0.9020      2.00000
      4       0.4057      2.00000
      5       2.5072      2.00000
      6       3.1132      2.00000
      7       3.4687      2.00000
      8       4.5176      2.00000
      9       4.8281      2.00000
     10       6.2312      2.01239
     11       8.0821     -0.00000
     12       8.3089     -0.00000
     13       9.0592     -0.00000
     14       9.4996     -0.00000
     15      10.0373     -0.00000
     16      10.2407     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5783      2.00000
      2      -3.5494      2.00000
      3      -1.2564      2.00000
      4       0.2315      2.00000
      5       2.3969      2.00000
      6       3.2889      2.00000
      7       3.5399      2.00000
      8       4.6417      2.00000
      9       5.0190      2.00000
     10       6.0623      2.03569
     11       8.1192     -0.00000
     12       8.4152     -0.00000
     13       8.8293     -0.00000
     14       9.2335     -0.00000
     15       9.6757     -0.00000
     16       9.9903     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2452      2.00000
      2      -3.2257      2.00000
      3      -2.0873      2.00000
      4      -0.3156      2.00000
      5       2.3713      2.00000
      6       3.6747      2.00000
      7       3.8478      2.00000
      8       4.8749      2.00000
      9       5.3662      2.00000
     10       5.6325      2.00000
     11       7.6747     -0.00000
     12       7.9174     -0.00000
     13       8.3986     -0.00000
     14       8.8130     -0.00000
     15       9.6215     -0.00000
     16       9.8181     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6998      2.00000
      2      -3.0895      2.00000
      3      -2.6510      2.00000
      4      -1.1260      2.00000
      5       2.7083      2.00000
      6       3.8913      2.00000
      7       4.3760      2.00000
      8       4.7515      2.00000
      9       5.4434      2.00000
     10       5.8315      2.00038
     11       6.7785     -0.02413
     12       7.0434     -0.00006
     13       8.1978     -0.00000
     14       8.7788     -0.00000
     15       8.8168     -0.00000
     16       9.4976     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9619      2.00000
      2      -3.9619      2.00000
      3      -1.9579      2.00000
      4      -1.9579      2.00000
      5       3.3165      2.00000
      6       3.3165      2.00000
      7       4.9308      2.00000
      8       4.9308      2.00000
      9       5.4818      2.00000
     10       5.4818      2.00000
     11       6.6704     -0.06826
     12       6.6704     -0.06826
     13       8.1183     -0.00000
     14       8.1183     -0.00000
     15       9.1717     -0.00000
     16       9.1717     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6201      2.00000
      2      -3.5029      2.00000
      3      -1.1928      2.00000
      4       0.1880      2.00000
      5       2.1521      2.00000
      6       3.2026      2.00000
      7       3.6043      2.00000
      8       4.7965      2.00000
      9       4.9796      2.00000
     10       6.4192      0.88455
     11       8.2357     -0.00000
     12       8.5416     -0.00000
     13       9.1910     -0.00000
     14       9.1953     -0.00000
     15       9.5918     -0.00000
     16       9.6902     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5091      2.00000
      2      -3.3940      2.00000
      3      -1.4601      2.00000
      4       0.0763      2.00000
      5       2.1723      2.00000
      6       2.8052      2.00000
      7       3.9414      2.00000
      8       4.4709      2.00000
      9       5.7638      2.00006
     10       6.1218      2.06211
     11       7.6758     -0.00000
     12       8.3553     -0.00000
     13       8.8572     -0.00000
     14       9.3162     -0.00000
     15       9.7137     -0.00000
     16      10.0420     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1793      2.00000
      2      -3.0739      2.00000
      3      -2.1585      2.00000
      4      -0.3405      2.00000
      5       2.3035      2.00000
      6       2.6824      2.00000
      7       3.8226      2.00000
      8       5.1116      2.00000
      9       5.3821      2.00000
     10       5.9889      2.01211
     11       6.8890     -0.00333
     12       8.0866     -0.00000
     13       8.6853     -0.00000
     14       9.1124     -0.00000
     15      10.0915     -0.00000
     16      10.3572     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6412      2.00000
      2      -3.0711      2.00000
      3      -2.5212      2.00000
      4      -1.0518      2.00000
      5       2.6478      2.00000
      6       2.9498      2.00000
      7       4.0126      2.00000
      8       4.6630      2.00000
      9       4.9328      2.00000
     10       5.5385      2.00000
     11       6.7552     -0.03301
     12       8.2075     -0.00000
     13       8.4167     -0.00000
     14       9.0961     -0.00000
     15       9.9989     -0.00000
     16      10.0944     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9187      2.00000
      2      -3.9187      2.00000
      3      -1.8376      2.00000
      4      -1.8376      2.00000
      5       3.0881      2.00000
      6       3.0881      2.00000
      7       4.0921      2.00000
      8       4.0921      2.00000
      9       5.0083      2.00000
     10       5.0083      2.00000
     11       7.3179     -0.00000
     12       7.3179     -0.00000
     13       9.2072     -0.00000
     14       9.2072     -0.00000
     15       9.6315     -0.00000
     16       9.6315     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3595      2.00000
      2      -3.2208      2.00000
      3      -1.9171      2.00000
      4      -0.3479      2.00000
      5       1.9866      2.00000
      6       3.5189      2.00000
      7       4.0722      2.00000
      8       5.2909      2.00000
      9       5.3834      2.00000
     10       6.4115      0.94954
     11       7.7376     -0.00000
     12       8.0088     -0.00000
     13       8.1351     -0.00000
     14       8.8409     -0.00000
     15       8.9089     -0.00000
     16      10.1440     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2517      2.00000
      2      -3.1146      2.00000
      3      -2.0184      2.00000
      4      -0.3904      2.00000
      5       2.0812      2.00000
      6       2.6512      2.00000
      7       4.1376      2.00000
      8       5.1903      2.00000
      9       5.9028      2.00217
     10       6.2224      2.02810
     11       6.7576     -0.03200
     12       7.9145     -0.00000
     13       8.3401     -0.00000
     14       9.3938     -0.00000
     15       9.5602     -0.00000
     16      10.2555     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9331      2.00000
      2      -2.8036      2.00000
      3      -2.3802      2.00000
      4      -0.5849      2.00000
      5       2.0132      2.00000
      6       2.3988      2.00000
      7       3.3543      2.00000
      8       4.8361      2.00000
      9       5.2324      2.00000
     10       5.8473      2.00057
     11       6.9301     -0.00132
     12       8.4567     -0.00000
     13       8.6116     -0.00000
     14       9.8407     -0.00000
     15      10.2732     -0.00000
     16      10.5894     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4204      2.00000
      2      -3.0210      2.00000
      3      -2.2990      2.00000
      4      -1.0365      2.00000
      5       2.0091      2.00000
      6       2.6810      2.00000
      7       3.2217      2.00000
      8       3.8409      2.00000
      9       4.3739      2.00000
     10       4.9754      2.00000
     11       7.9686     -0.00000
     12       8.8598     -0.00000
     13       9.5155     -0.00000
     14       9.7775     -0.00000
     15      10.2799     -0.00000
     16      10.7731     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7536      2.00000
      2      -3.7536      2.00000
      3      -1.6719      2.00000
      4      -1.6719      2.00000
      5       2.4347      2.00000
      6       2.4347      2.00000
      7       3.4815      2.00000
      8       3.4815      2.00000
      9       4.1880      2.00000
     10       4.1880      2.00000
     11       8.8549     -0.00000
     12       8.8549     -0.00000
     13       9.5652     -0.00000
     14       9.5652     -0.00000
     15      10.6281     -0.00000
     16      10.6281     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9494      2.00000
      2      -3.0223      2.00000
      3      -2.6069      2.00000
      4      -0.9366      2.00000
      5       2.2185      2.00000
      6       4.0135      2.00000
      7       4.6869      2.00000
      8       5.4169      2.00000
      9       5.5879      2.00000
     10       6.5047      0.26467
     11       6.8003     -0.01738
     12       6.9800     -0.00038
     13       7.8229     -0.00000
     14       8.1808     -0.00000
     15       8.2144     -0.00000
     16      10.5112     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8477      2.00000
      2      -2.9336      2.00000
      3      -2.5978      2.00000
      4      -0.9199      2.00000
      5       2.2955      2.00000
      6       2.8958      2.00000
      7       4.4309      2.00000
      8       5.1581      2.00000
      9       5.5531      2.00000
     10       6.0834      2.04513
     11       6.5084      0.24428
     12       7.4966     -0.00000
     13       8.4194     -0.00000
     14       8.6089     -0.00000
     15       9.3176     -0.00000
     16      10.4680     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5505      2.00000
      2      -2.8011      2.00000
      3      -2.5103      2.00000
      4      -0.9317      2.00000
      5       1.8642      2.00000
      6       2.5330      2.00000
      7       3.4233      2.00000
      8       3.9011      2.00000
      9       4.8595      2.00000
     10       5.4253      2.00000
     11       7.6964     -0.00000
     12       8.0354     -0.00000
     13       9.4841     -0.00000
     14       9.7030     -0.00000
     15      10.1582     -0.00000
     16      10.6466     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0886      2.00000
      2      -3.0375      2.00000
      3      -2.1029      2.00000
      4      -1.1291      2.00000
      5       1.4837      2.00000
      6       2.3384      2.00000
      7       2.9143      2.00000
      8       3.4412      2.00000
      9       3.8776      2.00000
     10       4.7540      2.00000
     11       8.1141     -0.00000
     12       9.1691     -0.00000
     13       9.6724     -0.00000
     14      10.2073     -0.00000
     15      10.8591     -0.00000
     16      11.3213     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5347      2.00000
      2      -3.5347      2.00000
      3      -1.5735      2.00000
      4      -1.5735      2.00000
      5       1.7254      2.00000
      6       1.7254      2.00000
      7       3.0677      2.00000
      8       3.0677      2.00000
      9       4.0586      2.00000
     10       4.0586      2.00000
     11       8.6604     -0.00000
     12       8.6604     -0.00000
     13      10.4757     -0.00000
     14      10.4757     -0.00000
     15      11.0539     -0.00000
     16      11.0539     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6064      2.00000
      2      -3.3309      2.00000
      3      -2.7761      2.00000
      4      -1.0502      2.00000
      5       2.6662      2.00000
      6       4.4222      2.00000
      7       4.7770      2.00000
      8       5.4265      2.00000
      9       5.5464      2.00000
     10       5.7422      2.00003
     11       6.4321      0.77766
     12       6.9785     -0.00039
     13       7.3734     -0.00000
     14       8.0408     -0.00000
     15       8.1783     -0.00000
     16      10.4460     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5107      2.00000
      2      -3.2665      2.00000
      3      -2.7062      2.00000
      4      -1.0293      2.00000
      5       2.6674      2.00000
      6       3.3403      2.00000
      7       4.2755      2.00000
      8       4.6084      2.00000
      9       5.1566      2.00000
     10       6.2154      2.03846
     11       6.8528     -0.00693
     12       7.1120     -0.00001
     13       7.9971     -0.00000
     14       8.5480     -0.00000
     15       9.3365     -0.00000
     16      10.3159     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2358      2.00000
      2      -3.1345      2.00000
      3      -2.4931      2.00000
      4      -1.0289      2.00000
      5       2.0110      2.00000
      6       2.7068      2.00000
      7       3.4710      2.00000
      8       3.5855      2.00000
      9       4.7578      2.00000
     10       5.0604      2.00000
     11       7.3481     -0.00000
     12       8.6492     -0.00000
     13       9.2576     -0.00000
     14       9.4048     -0.00000
     15      10.0330     -0.00000
     16      10.9572     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8280      2.00000
      2      -3.1288      2.00000
      3      -2.1175      2.00000
      4      -1.2096      2.00000
      5       1.4093      2.00000
      6       1.9744      2.00000
      7       2.8807      2.00000
      8       3.7320      2.00000
      9       3.7615      2.00000
     10       4.7355      2.00000
     11       7.4792     -0.00000
     12       8.5882     -0.00000
     13       9.9264     -0.00000
     14      10.6433     -0.00000
     15      10.9883     -0.00000
     16      11.2500     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3968      2.00000
      2      -3.3968      2.00000
      3      -1.6293      2.00000
      4      -1.6293      2.00000
      5       1.4317      2.00000
      6       1.4317      2.00000
      7       3.0082      2.00000
      8       3.0082      2.00000
      9       4.2642      2.00000
     10       4.2642      2.00000
     11       7.9170     -0.00000
     12       7.9170     -0.00000
     13      10.5128     -0.00000
     14      10.5128     -0.00000
     15      11.5723     -0.00000
     16      11.5723     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8297      2.00000
      2      -3.1990      2.00000
      3      -2.8765      2.00000
      4      -0.5939      2.00000
      5       2.9723      2.00000
      6       4.1334      2.00000
      7       4.3558      2.00000
      8       4.9910      2.00000
      9       5.4571      2.00000
     10       6.3866      1.15974
     11       6.4802      0.41426
     12       6.5879     -0.02681
     13       7.3321     -0.00000
     14       8.6683     -0.00000
     15       8.7393     -0.00000
     16      10.1156     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7289      2.00000
      2      -3.0987      2.00000
      3      -2.8537      2.00000
      4      -0.6366      2.00000
      5       2.8066      2.00000
      6       3.3444      2.00000
      7       4.3510      2.00000
      8       4.4387      2.00000
      9       5.0049      2.00000
     10       6.1591      2.07090
     11       6.8401     -0.00880
     12       7.4159     -0.00000
     13       8.0524     -0.00000
     14       8.3100     -0.00000
     15       9.2932     -0.00000
     16      10.5499     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4358      2.00000
      2      -2.8856      2.00000
      3      -2.7645      2.00000
      4      -0.8332      2.00000
      5       2.0153      2.00000
      6       3.2366      2.00000
      7       3.4724      2.00000
      8       3.5437      2.00000
      9       4.7309      2.00000
     10       5.5752      2.00000
     11       7.1929     -0.00000
     12       7.9633     -0.00000
     13       8.8649     -0.00000
     14       9.4158     -0.00000
     15       9.9656     -0.00000
     16      11.2709     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9847      2.00000
      2      -3.0375      2.00000
      3      -2.3220      2.00000
      4      -1.2394      2.00000
      5       1.5584      2.00000
      6       2.2974      2.00000
      7       3.0994      2.00000
      8       3.9155      2.00000
      9       4.3052      2.00000
     10       4.7697      2.00000
     11       7.3108     -0.00000
     12       8.0272     -0.00000
     13       9.3069     -0.00000
     14      10.4687     -0.00000
     15      10.8795     -0.00000
     16      11.2192     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4613      2.00000
      2      -3.4613      2.00000
      3      -1.7700      2.00000
      4      -1.7700      2.00000
      5       1.6504      2.00000
      6       1.6504      2.00000
      7       3.4912      2.00000
      8       3.4912      2.00000
      9       4.3886      2.00000
     10       4.3886      2.00000
     11       7.5685     -0.00000
     12       7.5685     -0.00000
     13      10.0754     -0.00000
     14      10.0754     -0.00000
     15      11.2741     -0.00000
     16      11.2741     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2556      2.00000
      2      -3.4716      2.00000
      3      -2.1162      2.00000
      4       0.0004      2.00000
      5       2.7881      2.00000
      6       3.6223      2.00000
      7       4.0381      2.00000
      8       5.1199      2.00000
      9       5.1817      2.00000
     10       5.7602      2.00005
     11       7.2366     -0.00000
     12       7.5566     -0.00000
     13       7.6147     -0.00000
     14       8.8250     -0.00000
     15       9.5795     -0.00000
     16      10.1765     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1483      2.00000
      2      -3.3655      2.00000
      3      -2.1700      2.00000
      4      -0.1677      2.00000
      5       2.7496      2.00000
      6       2.9556      2.00000
      7       4.1841      2.00000
      8       4.8464      2.00000
      9       5.3412      2.00000
     10       6.0171      2.01918
     11       6.8106     -0.01472
     12       7.4059     -0.00000
     13       8.4104     -0.00000
     14       8.8462     -0.00000
     15       9.1141     -0.00000
     16      10.9201     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8314      2.00000
      2      -3.0561      2.00000
      3      -2.4143      2.00000
      4      -0.6266      2.00000
      5       2.1767      2.00000
      6       3.1660      2.00000
      7       3.6521      2.00000
      8       4.2703      2.00000
      9       5.1417      2.00000
     10       6.2585      1.94336
     11       6.7792     -0.02390
     12       7.7015     -0.00000
     13       8.3794     -0.00000
     14       8.6180     -0.00000
     15      10.2610     -0.00000
     16      11.1184     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3234      2.00000
      2      -2.9827      2.00000
      3      -2.5301      2.00000
      4      -1.2320      2.00000
      5       1.9904      2.00000
      6       3.1752      2.00000
      7       3.5208      2.00000
      8       3.9034      2.00000
      9       4.7283      2.00000
     10       5.4223      2.00000
     11       7.4936     -0.00000
     12       7.6873     -0.00000
     13       8.4246     -0.00000
     14       9.5093     -0.00000
     15       9.9635     -0.00000
     16      11.0757     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6695      2.00000
      2      -3.6695      2.00000
      3      -1.9046      2.00000
      4      -1.9046      2.00000
      5       2.3564      2.00000
      6       2.3564      2.00000
      7       4.0800      2.00000
      8       4.0800      2.00000
      9       4.5704      2.00000
     10       4.5704      2.00000
     11       7.7571     -0.00000
     12       7.7571     -0.00000
     13       8.9742     -0.00000
     14       8.9742     -0.00000
     15      10.4987     -0.00000
     16      10.4987     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5638      2.00000
      2      -3.6496      2.00000
      3      -1.3127      2.00000
      4       0.3791      2.00000
      5       2.6013      2.00000
      6       3.2584      2.00000
      7       3.6794      2.00000
      8       4.8776      2.00000
      9       4.9825      2.00000
     10       5.8291      2.00036
     11       7.6432     -0.00000
     12       8.1680     -0.00000
     13       8.6909     -0.00000
     14       8.7373     -0.00000
     15      10.1102     -0.00000
     16      10.3014     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4531      2.00000
      2      -3.5407      2.00000
      3      -1.5225      2.00000
      4       0.1300      2.00000
      5       2.5928      2.00000
      6       2.9673      2.00000
      7       4.1519      2.00000
      8       4.4327      2.00000
      9       5.5764      2.00000
     10       5.8408      2.00048
     11       7.3343     -0.00000
     12       7.7558     -0.00000
     13       8.6151     -0.00000
     14       9.2473     -0.00000
     15       9.5147     -0.00000
     16      10.4341     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1238      2.00000
      2      -3.2204      2.00000
      3      -2.1440      2.00000
      4      -0.4415      2.00000
      5       2.5106      2.00000
      6       2.9713      2.00000
      7       4.4037      2.00000
      8       4.7256      2.00000
      9       5.4109      2.00000
     10       5.8224      2.00030
     11       6.7931     -0.01945
     12       8.0150     -0.00000
     13       8.4271     -0.00000
     14       8.6147     -0.00000
     15       9.4099     -0.00000
     16      10.5320     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5870      2.00000
      2      -3.0432      2.00000
      3      -2.6504      2.00000
      4      -1.1906      2.00000
      5       2.6596      2.00000
      6       3.4360      2.00000
      7       4.0546      2.00000
      8       4.7914      2.00000
      9       5.0238      2.00000
     10       5.9110      2.00261
     11       6.7767     -0.02476
     12       8.1177     -0.00000
     13       8.2636     -0.00000
     14       8.4061     -0.00000
     15       8.6439     -0.00000
     16       9.9884     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8683      2.00000
      2      -3.8683      2.00000
      3      -1.9800      2.00000
      4      -1.9800      2.00000
      5       3.2257      2.00000
      6       3.2257      2.00000
      7       4.1179      2.00000
      8       4.1179      2.00000
      9       5.5553      2.00000
     10       5.5553      2.00000
     11       7.3166     -0.00000
     12       7.3166     -0.00000
     13       8.3379     -0.00000
     14       8.3379     -0.00000
     15       9.1486     -0.00000
     16       9.1486     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4908      2.00000
      2      -4.1221      2.00000
      3      -0.9160      2.00000
      4       0.7888      2.00000
      5       3.1580      2.00000
      6       3.3480      2.00000
      7       3.5733      2.00000
      8       4.4071      2.00000
      9       4.7169      2.00000
     10       5.3294      2.00000
     11       7.1758     -0.00000
     12       8.3000     -0.00000
     13       8.6612     -0.00000
     14       9.4469     -0.00000
     15      10.2715     -0.00000
     16      10.6902     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3803      2.00000
      2      -4.0092      2.00000
      3      -1.2299      2.00000
      4       0.4262      2.00000
      5       3.1070      2.00000
      6       3.3932      2.00000
      7       3.7190      2.00000
      8       4.6581      2.00000
      9       4.9044      2.00000
     10       5.4980      2.00000
     11       7.1366     -0.00000
     12       8.4011     -0.00000
     13       8.6575     -0.00000
     14       8.7996     -0.00000
     15       9.9442     -0.00000
     16      10.4637     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0519      2.00000
      2      -3.6745      2.00000
      3      -1.9918      2.00000
      4      -0.4348      2.00000
      5       3.2454      2.00000
      6       3.6679      2.00000
      7       4.0701      2.00000
      8       4.9192      2.00000
      9       5.4134      2.00000
     10       5.8301      2.00036
     11       6.8821     -0.00385
     12       7.5525     -0.00000
     13       7.7613     -0.00000
     14       8.8922     -0.00000
     15       9.6807     -0.00000
     16       9.7942     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5159      2.00000
      2      -3.1779      2.00000
      3      -2.8463      2.00000
      4      -1.4257      2.00000
      5       3.6776      2.00000
      6       4.1594      2.00000
      7       4.5280      2.00000
      8       4.9514      2.00000
      9       5.7427      2.00003
     10       5.8964      2.00188
     11       6.5668      0.01689
     12       6.7904     -0.02026
     13       7.1863     -0.00000
     14       8.5668     -0.00000
     15       8.7049     -0.00000
     16       9.0503     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7976      2.00000
      2      -3.7976      2.00000
      3      -2.3373      2.00000
      4      -2.3373      2.00000
      5       4.2507      2.00000
      6       4.2507      2.00000
      7       4.8425      2.00000
      8       4.8425      2.00000
      9       5.5786      2.00000
     10       5.5786      2.00000
     11       6.5846     -0.02108
     12       6.5846     -0.02108
     13       7.6748     -0.00000
     14       7.6748     -0.00000
     15       8.5798     -0.00000
     16       8.5798     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4246      2.00000
      2      -3.9762      2.00000
      3      -1.2412      2.00000
      4       0.5546      2.00000
      5       2.9250      2.00000
      6       3.4321      2.00000
      7       3.6110      2.00000
      8       4.5582      2.00000
      9       4.7856      2.00000
     10       5.7448      2.00003
     11       7.3196     -0.00000
     12       8.4258     -0.00000
     13       8.9303     -0.00000
     14       9.0117     -0.00000
     15       9.8786     -0.00000
     16      10.1961     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3151      2.00000
      2      -3.8642      2.00000
      3      -1.4649      2.00000
      4       0.2917      2.00000
      5       2.7921      2.00000
      6       3.1050      2.00000
      7       3.9139      2.00000
      8       4.4105      2.00000
      9       5.5307      2.00000
     10       5.9253      2.00356
     11       7.2291     -0.00000
     12       7.5779     -0.00000
     13       8.8210     -0.00000
     14       9.2156     -0.00000
     15       9.8780     -0.00000
     16      10.3306     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9902      2.00000
      2      -3.5330      2.00000
      3      -2.0820      2.00000
      4      -0.4235      2.00000
      5       2.6406      2.00000
      6       3.3454      2.00000
      7       3.8063      2.00000
      8       4.9944      2.00000
      9       5.7630      2.00005
     10       6.0895      2.04797
     11       6.6899     -0.06190
     12       7.2374     -0.00000
     13       8.4116     -0.00000
     14       8.8967     -0.00000
     15       9.5722     -0.00000
     16      10.3335     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4622      2.00000
      2      -3.0812      2.00000
      3      -2.8118      2.00000
      4      -1.3378      2.00000
      5       2.9512      2.00000
      6       3.7101      2.00000
      7       4.0807      2.00000
      8       4.6403      2.00000
      9       5.4796      2.00000
     10       5.7455      2.00003
     11       6.7235     -0.04710
     12       7.4417     -0.00000
     13       8.0920     -0.00000
     14       8.5907     -0.00000
     15       8.9784     -0.00000
     16      10.1949     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7609      2.00000
      2      -3.7609      2.00000
      3      -2.2174      2.00000
      4      -2.2174      2.00000
      5       3.5808      2.00000
      6       3.5808      2.00000
      7       4.2491      2.00000
      8       4.2491      2.00000
      9       5.3817      2.00000
     10       5.3817      2.00000
     11       7.2232     -0.00000
     12       7.2232     -0.00000
     13       8.0844     -0.00000
     14       8.0844     -0.00000
     15       9.5017     -0.00000
     16       9.5017     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1770      2.00000
      2      -3.6661      2.00000
      3      -1.9846      2.00000
      4      -0.1024      2.00000
      5       2.8310      2.00000
      6       3.7368      2.00000
      7       4.0308      2.00000
      8       4.8957      2.00000
      9       4.9482      2.00000
     10       6.2788      1.86937
     11       7.3397     -0.00000
     12       7.8159     -0.00000
     13       7.8513     -0.00000
     14       8.9377     -0.00000
     15       9.2737     -0.00000
     16      10.0106     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0710      2.00000
      2      -3.5570      2.00000
      3      -2.0607      2.00000
      4      -0.1967      2.00000
      5       2.6949      2.00000
      6       2.9247      2.00000
      7       3.8654      2.00000
      8       5.1853      2.00000
      9       5.6516      2.00000
     10       6.3052      1.74219
     11       6.5565      0.04483
     12       7.4768     -0.00000
     13       8.2023     -0.00000
     14       9.2609     -0.00000
     15       9.8386     -0.00000
     16      10.0315     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7585      2.00000
      2      -3.2372      2.00000
      3      -2.3493      2.00000
      4      -0.5616      2.00000
      5       2.0340      2.00000
      6       2.9471      2.00000
      7       3.4510      2.00000
      8       4.6607      2.00000
      9       5.6712      2.00000
     10       5.9107      2.00260
     11       6.9234     -0.00154
     12       7.6259     -0.00000
     13       8.6925     -0.00000
     14       9.4682     -0.00000
     15      10.0752     -0.00000
     16      10.3670     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2592      2.00000
      2      -2.9758      2.00000
      3      -2.6418      2.00000
      4      -1.2254      2.00000
      5       1.9801      2.00000
      6       3.0740      2.00000
      7       3.2702      2.00000
      8       3.8641      2.00000
      9       5.0256      2.00000
     10       5.4266      2.00000
     11       7.7351     -0.00000
     12       8.1124     -0.00000
     13       8.9827     -0.00000
     14       9.7547     -0.00000
     15       9.8351     -0.00000
     16      10.5533     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6205      2.00000
      2      -3.6205      2.00000
      3      -1.9911      2.00000
      4      -1.9911      2.00000
      5       2.4656      2.00000
      6       2.4656      2.00000
      7       3.5457      2.00000
      8       3.5457      2.00000
      9       4.9508      2.00000
     10       4.9508      2.00000
     11       8.3180     -0.00000
     12       8.3180     -0.00000
     13       9.0412     -0.00000
     14       9.0412     -0.00000
     15      10.5108     -0.00000
     16      10.5108     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7851      2.00000
      2      -3.2964      2.00000
      3      -2.7696      2.00000
      4      -0.8194      2.00000
      5       2.9740      2.00000
      6       4.2168      2.00000
      7       4.5651      2.00000
      8       5.0259      2.00000
      9       5.2999      2.00000
     10       6.6697     -0.06843
     11       6.7585     -0.03166
     12       6.8875     -0.00343
     13       7.5427     -0.00000
     14       8.1999     -0.00000
     15       8.3917     -0.00000
     16       9.7493     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6857      2.00000
      2      -3.1923      2.00000
      3      -2.7576      2.00000
      4      -0.8156      2.00000
      5       2.9447      2.00000
      6       2.9924      2.00000
      7       4.1285      2.00000
      8       5.0175      2.00000
      9       5.5244      2.00000
     10       6.1945      2.05995
     11       6.4906      0.34755
     12       7.6273     -0.00000
     13       8.2296     -0.00000
     14       8.3754     -0.00000
     15       9.5403     -0.00000
     16       9.7684     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3970      2.00000
      2      -2.9113      2.00000
      3      -2.7549      2.00000
      4      -0.8843      2.00000
      5       1.9320      2.00000
      6       2.6570      2.00000
      7       3.4263      2.00000
      8       3.9536      2.00000
      9       5.1302      2.00000
     10       5.5486      2.00000
     11       7.8460     -0.00000
     12       7.9983     -0.00000
     13       9.3357     -0.00000
     14       9.5569     -0.00000
     15       9.9663     -0.00000
     16      10.2876     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9539      2.00000
      2      -3.0114      2.00000
      3      -2.3705      2.00000
      4      -1.2044      2.00000
      5       1.4599      2.00000
      6       2.3257      2.00000
      7       2.5711      2.00000
      8       3.5512      2.00000
      9       4.5771      2.00000
     10       5.3181      2.00000
     11       8.2206     -0.00000
     12       8.9966     -0.00000
     13       9.4901     -0.00000
     14      10.0038     -0.00000
     15      10.5107     -0.00000
     16      10.9298     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4396      2.00000
      2      -3.4396      2.00000
      3      -1.7705      2.00000
      4      -1.7705      2.00000
      5       1.6564      2.00000
      6       1.6564      2.00000
      7       2.8673      2.00000
      8       2.8673      2.00000
      9       4.8982      2.00000
     10       4.8982      2.00000
     11       8.6669     -0.00000
     12       8.6669     -0.00000
     13      10.0276     -0.00000
     14      10.0276     -0.00000
     15      10.7682     -0.00000
     16      10.7682     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4599      2.00000
      2      -3.2468      2.00000
      3      -3.1665      2.00000
      4      -1.0641      2.00000
      5       3.2396      2.00000
      6       4.6138      2.00000
      7       4.6507      2.00000
      8       5.4513      2.00000
      9       5.5162      2.00000
     10       5.7788      2.00009
     11       6.1416      2.06847
     12       7.0530     -0.00005
     13       7.3078     -0.00000
     14       7.8195     -0.00000
     15       8.1033     -0.00000
     16       9.9461     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3669      2.00000
      2      -3.2040      2.00000
      3      -3.0624      2.00000
      4      -1.0406      2.00000
      5       3.0269      2.00000
      6       3.4688      2.00000
      7       4.3310      2.00000
      8       4.4651      2.00000
      9       5.2366      2.00000
     10       6.1187      2.06091
     11       7.0108     -0.00016
     12       7.1239     -0.00000
     13       7.8047     -0.00000
     14       8.5405     -0.00000
     15       9.2894     -0.00000
     16       9.9105     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1023      2.00000
      2      -3.1174      2.00000
      3      -2.7579      2.00000
      4      -1.0396      2.00000
      5       2.0884      2.00000
      6       2.6341      2.00000
      7       3.0588      2.00000
      8       4.2429      2.00000
      9       4.7031      2.00000
     10       5.3547      2.00000
     11       7.5177     -0.00000
     12       8.8646     -0.00000
     13       9.1672     -0.00000
     14       9.7304     -0.00000
     15       9.8929     -0.00000
     16      10.2325     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7181      2.00000
      2      -3.1152      2.00000
      3      -2.2848      2.00000
      4      -1.2460      2.00000
      5       1.3885      2.00000
      6       1.8881      2.00000
      7       2.4332      2.00000
      8       3.4639      2.00000
      9       4.6568      2.00000
     10       5.2449      2.00000
     11       7.9863     -0.00000
     12       9.0166     -0.00000
     13       9.7513     -0.00000
     14      10.1239     -0.00000
     15      10.6592     -0.00000
     16      10.7841     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3322      2.00000
      2      -3.3322      2.00000
      3      -1.7235      2.00000
      4      -1.7235      2.00000
      5       1.3366      2.00000
      6       1.3366      2.00000
      7       2.6917      2.00000
      8       2.6917      2.00000
      9       4.9966      2.00000
     10       4.9966      2.00000
     11       8.5244     -0.00000
     12       8.5244     -0.00000
     13       9.7778     -0.00000
     14       9.7778     -0.00000
     15      11.2589     -0.00000
     16      11.2589     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6814      2.00000
      2      -3.4704      2.00000
      3      -2.8784      2.00000
      4      -0.6116      2.00000
      5       3.4302      2.00000
      6       4.3353      2.00000
      7       4.5934      2.00000
      8       4.9827      2.00000
      9       5.1634      2.00000
     10       6.1582      2.07087
     11       6.4250      0.83642
     12       6.5689      0.01158
     13       7.0773     -0.00002
     14       8.5386     -0.00000
     15       8.6566     -0.00000
     16      10.4868     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5834      2.00000
      2      -3.3663      2.00000
      3      -2.8533      2.00000
      4      -0.6393      2.00000
      5       2.8735      2.00000
      6       3.5794      2.00000
      7       4.5765      2.00000
      8       4.7106      2.00000
      9       4.8093      2.00000
     10       6.2198      2.03221
     11       6.5693      0.01065
     12       6.9464     -0.00089
     13       8.0795     -0.00000
     14       8.3739     -0.00000
     15       9.7803     -0.00000
     16      10.3307     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2998      2.00000
      2      -3.0777      2.00000
      3      -2.8140      2.00000
      4      -0.8119      2.00000
      5       1.9474      2.00000
      6       2.8678      2.00000
      7       3.3973      2.00000
      8       4.5804      2.00000
      9       4.7373      2.00000
     10       5.5278      2.00000
     11       6.8915     -0.00316
     12       8.2257     -0.00000
     13       9.3468     -0.00000
     14       9.5888     -0.00000
     15       9.9368     -0.00000
     16      10.3092     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8696      2.00000
      2      -3.0228      2.00000
      3      -2.5102      2.00000
      4      -1.2625      2.00000
      5       1.4547      2.00000
      6       2.2839      2.00000
      7       2.7187      2.00000
      8       3.9642      2.00000
      9       4.8957      2.00000
     10       5.2029      2.00000
     11       7.4171     -0.00000
     12       8.6687     -0.00000
     13       9.6218     -0.00000
     14       9.7744     -0.00000
     15      10.0808     -0.00000
     16      10.9592     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3857      2.00000
      2      -3.3857      2.00000
      3      -1.8959      2.00000
      4      -1.8959      2.00000
      5       1.5902      2.00000
      6       1.5902      2.00000
      7       3.1534      2.00000
      8       3.1534      2.00000
      9       5.1153      2.00000
     10       5.1153      2.00000
     11       8.0243     -0.00000
     12       8.0243     -0.00000
     13       9.6215     -0.00000
     14       9.6215     -0.00000
     15      10.7735     -0.00000
     16      10.7735     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0833      2.00000
      2      -3.8387      2.00000
      3      -2.0896      2.00000
      4       0.1078      2.00000
      5       3.3812      2.00000
      6       3.8417      2.00000
      7       4.2661      2.00000
      8       4.7511      2.00000
      9       4.8442      2.00000
     10       5.6104      2.00000
     11       6.5875     -0.02610
     12       7.5959     -0.00000
     13       7.6542     -0.00000
     14       8.9786     -0.00000
     15       9.6387     -0.00000
     16      10.5917     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9781      2.00000
      2      -3.7289      2.00000
      3      -2.1424      2.00000
      4      -0.0602      2.00000
      5       2.6964      2.00000
      6       3.6060      2.00000
      7       4.2668      2.00000
      8       4.8923      2.00000
      9       5.0280      2.00000
     10       6.1261      2.06372
     11       6.5389      0.10461
     12       6.7304     -0.04391
     13       8.4215     -0.00000
     14       9.1110     -0.00000
     15       9.6229     -0.00000
     16      10.7230     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6684      2.00000
      2      -3.4067      2.00000
      3      -2.3693      2.00000
      4      -0.5826      2.00000
      5       2.0364      2.00000
      6       3.2954      2.00000
      7       4.3423      2.00000
      8       4.3502      2.00000
      9       5.0802      2.00000
     10       6.1735      2.06951
     11       6.3862      1.16298
     12       7.4361     -0.00000
     13       8.6322     -0.00000
     14       9.1278     -0.00000
     15      10.0604     -0.00000
     16      10.4456     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1757      2.00000
      2      -3.0070      2.00000
      3      -2.7344      2.00000
      4      -1.3433      2.00000
      5       1.9113      2.00000
      6       3.2076      2.00000
      7       3.5060      2.00000
      8       4.5295      2.00000
      9       5.1297      2.00000
     10       5.4286      2.00000
     11       6.8877     -0.00342
     12       8.0275     -0.00000
     13       8.5029     -0.00000
     14       9.4777     -0.00000
     15       9.7468     -0.00000
     16      10.4302     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5531      2.00000
      2      -3.5531      2.00000
      3      -2.1392      2.00000
      4      -2.1392      2.00000
      5       2.3513      2.00000
      6       2.3513      2.00000
      7       4.0792      2.00000
      8       4.0792      2.00000
      9       5.1750      2.00000
     10       5.1750      2.00000
     11       7.4732     -0.00000
     12       7.4732     -0.00000
     13       9.0680     -0.00000
     14       9.0680     -0.00000
     15      10.0771     -0.00000
     16      10.0771     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3722      2.00000
      2      -4.0747      2.00000
      3      -1.3029      2.00000
      4       0.6526      2.00000
      5       3.2720      2.00000
      6       3.4899      2.00000
      7       3.8127      2.00000
      8       4.4747      2.00000
      9       5.0585      2.00000
     10       5.0637      2.00000
     11       6.8653     -0.00543
     12       8.3573     -0.00000
     13       8.5562     -0.00000
     14       8.7284     -0.00000
     15      10.0480     -0.00000
     16      10.5442     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2630      2.00000
      2      -3.9624      2.00000
      3      -1.4991      2.00000
      4       0.3103      2.00000
      5       2.8213      2.00000
      6       3.7310      2.00000
      7       4.1516      2.00000
      8       4.2207      2.00000
      9       5.1762      2.00000
     10       5.7478      2.00003
     11       6.8308     -0.01041
     12       7.3675     -0.00000
     13       8.6959     -0.00000
     14       9.2667     -0.00000
     15       9.7905     -0.00000
     16      10.3169     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9391      2.00000
      2      -3.6303      2.00000
      3      -2.0713      2.00000
      4      -0.4864      2.00000
      5       2.5696      2.00000
      6       4.0181      2.00000
      7       4.2424      2.00000
      8       4.6987      2.00000
      9       5.3369      2.00000
     10       5.9774      2.00988
     11       6.7334     -0.04251
     12       6.8546     -0.00670
     13       8.6590     -0.00000
     14       8.7868     -0.00000
     15       9.2075     -0.00000
     16      10.4828     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4135      2.00000
      2      -3.1416      2.00000
      3      -2.8119      2.00000
      4      -1.4240      2.00000
      5       2.8048      2.00000
      6       4.2940      2.00000
      7       4.4332      2.00000
      8       4.6864      2.00000
      9       5.2851      2.00000
     10       5.8851      2.00145
     11       6.4472      0.65567
     12       7.3168     -0.00000
     13       7.7705     -0.00000
     14       8.5432     -0.00000
     15       8.8187     -0.00000
     16       9.9394     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7178      2.00000
      2      -3.7178      2.00000
      3      -2.3085      2.00000
      4      -2.3085      2.00000
      5       3.4401      2.00000
      6       3.4401      2.00000
      7       4.8330      2.00000
      8       4.8330      2.00000
      9       5.5200      2.00000
     10       5.5200      2.00000
     11       6.7636     -0.02963
     12       6.7636     -0.02963
     13       8.0292     -0.00000
     14       8.0292     -0.00000
     15       9.2316     -0.00000
     16       9.2316     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.819 -67.390   0.027  -0.019  -0.000   0.043  -0.030  -0.000
-67.390 116.479  -0.044   0.031   0.000  -0.071   0.049   0.000
  0.027  -0.044   9.193   0.001   0.000  14.640   0.002   0.000
 -0.019   0.031   0.001   9.196  -0.000   0.002  14.645  -0.000
 -0.000   0.000   0.000  -0.000   9.194   0.000  -0.000  14.642
  0.043  -0.071  14.640   0.002   0.000  23.325   0.003   0.000
 -0.030   0.049   0.002  14.645  -0.000   0.003  23.333  -0.000
 -0.000   0.000   0.000  -0.000  14.642   0.000  -0.000  23.328
  0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.010  -0.080   0.060  -0.000   0.009  -0.008   0.000   0.000   0.001   0.003   0.000   0.002
  0.010   0.005   0.043  -0.031   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.080   0.043   2.618  -0.072   0.000  -0.634   0.014   0.000   0.000   0.002  -0.029   0.000  -0.005
  0.060  -0.031  -0.072   2.550  -0.000   0.014  -0.640   0.000   0.000   0.057  -0.125   0.000   0.007
 -0.000   0.000   0.000   0.000   2.654   0.000   0.000  -0.667   0.099   0.000   0.000   0.015   0.000
  0.009  -0.011  -0.634   0.014   0.000   0.186  -0.003   0.000  -0.000   0.000   0.006   0.000   0.002
 -0.008   0.008   0.014  -0.640   0.000  -0.003   0.188   0.000   0.000  -0.014   0.031   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.667   0.000  -0.000   0.199  -0.025   0.000   0.000  -0.003  -0.000
  0.000   0.000   0.000   0.000   0.099   0.000   0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.002   0.057   0.000   0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.003  -0.000  -0.029  -0.125   0.000   0.006   0.031  -0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.015   0.000   0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.005   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0114: real time    0.0114
    FORLOC:  cpu time    0.0005: real time    0.0023
    FORNL :  cpu time    0.0357: real time    0.0611
    STRESS:  cpu time    0.1117: real time    0.1276
    FORCOR:  cpu time    0.0028: real time    0.0143
    FORHAR:  cpu time    0.0014: real time    0.0171
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0004: real time    0.0222

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48519    -7.48519    -7.48519
  Ewald    -194.06482  -211.25504  -230.94277     0.00000     0.02091    -0.00000
  Hartree    18.20620    12.76771    -0.26193    -0.00000     0.93250    -0.00000
  E(xc)     -79.76941   -79.80786   -80.09266     0.00000     0.01576    -0.00000
  Local    -132.58677  -111.17449   -78.19398     0.00000    -1.69008    -0.00000
  n-local   331.01632   330.84230   332.05978     0.42371     0.05403    -0.58380
  augment   -68.52512   -68.75437   -68.92350    -0.00000    -0.12467    -0.00000
  Kinetic   133.05496   134.76917   134.14062     0.75942     0.63812    -0.40707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15384    -0.09778     0.30039     0.00000    -0.15343     0.00000
  in kB      -1.93471    -1.22969     3.77775     0.00000    -1.92957     0.00000
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.40
      direct lattice vectors                 reciprocal lattice vectors
     4.421100140  0.000000000  0.000000000     0.226188046  0.000000000  0.000000000
     0.000000000  4.527699947  0.000000000     0.000000000  0.220862692 -0.045826117
     0.000000000  1.320518923  6.364348201     0.000000000  0.000000000  0.157125281

  length of vectors
     4.421100140  4.527699947  6.499899864     0.226188046  0.225566757  0.157125281


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.558E-13 0.902E+01 -.207E+02   -.814E-15 -.126E+02 0.232E+02   0.000E+00 0.356E+01 -.248E+01   -.248E-17 -.301E-02 0.185E-02
   -.390E-13 -.380E+01 -.231E+02   0.242E-14 0.667E+01 0.281E+02   0.347E-17 -.289E+01 -.502E+01   -.106E-14 0.851E-04 0.655E-03
   -.518E-13 0.380E+01 0.231E+02   0.253E-14 -.667E+01 -.281E+02   -.347E-17 0.289E+01 0.502E+01   0.572E-15 -.851E-04 -.655E-03
   -.328E-13 -.902E+01 0.207E+02   -.353E-14 0.126E+02 -.232E+02   0.000E+00 -.356E+01 0.248E+01   -.689E-15 0.301E-02 -.185E-02
 -----------------------------------------------------------------------------------------------
   -.179E-12 0.364E-05 0.188E-04   0.609E-15 0.000E+00 -.355E-14   0.000E+00 0.000E+00 0.000E+00   -.118E-14 -.295E-08 -.274E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31583      3.89140      4.35111         0.000000     -0.034480      0.044735
      1.10528      1.29412      4.85446         0.000000     -0.007071      0.004328
      3.31583      4.55410      1.50989         0.000000      0.007071     -0.004328
      1.10528      1.95682      2.01323         0.000000      0.034480     -0.044735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000004      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.10774447 eV

  energy  without entropy=      -16.11193144  energy(sigma->0) =      -16.10914012
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0048: real time    0.0291


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0042: real time    0.0799
    FEWALD:  cpu time    0.0007: real time    0.0021
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0178: real time    0.0178
     LOOP+:  cpu time    9.5185: real time   10.1512


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0070
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.9427: real time    0.9441
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9599: real time    0.9631

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.2227575E-02  (-0.7350763E-02)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2041360 magnetization 

 Broyden mixing:
  rms(total) = 0.14597E-01    rms(broyden)= 0.14596E-01
  rms(prec ) = 0.29177E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48088542
  Ewald energy   TEWEN  =      -636.18085895
  -Hartree energ DENC   =       -30.64291808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88908247
  PAW double counting   =      1129.57896034     -913.94854211
  entropy T*S    EENTRO =         0.00433693
  eigenvalues    EBANDS =        26.64624019
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10996601 eV

  energy without entropy =      -16.11430294  energy(sigma->0) =      -16.11141165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9539: real time    0.9549
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9687: real time    0.9772

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.5591025E-03  (-0.2919360E-03)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2042801 magnetization 

 Broyden mixing:
  rms(total) = 0.83313E-02    rms(broyden)= 0.83313E-02
  rms(prec ) = 0.17555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6515
  1.6515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48088542
  Ewald energy   TEWEN  =      -636.18085895
  -Hartree energ DENC   =       -30.67262236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88947758
  PAW double counting   =      1128.69000789     -913.05920302
  entropy T*S    EENTRO =         0.00433040
  eigenvalues    EBANDS =        26.67651857
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10940691 eV

  energy without entropy =      -16.11373731  energy(sigma->0) =      -16.11085037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9703: real time    0.9714
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9947

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.4415803E-03  (-0.8844919E-04)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2039233 magnetization 

 Broyden mixing:
  rms(total) = 0.12955E-02    rms(broyden)= 0.12955E-02
  rms(prec ) = 0.21783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6759
  1.1388  2.2129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48088542
  Ewald energy   TEWEN  =      -636.18085895
  -Hartree energ DENC   =       -30.71303709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89021183
  PAW double counting   =      1127.34585687     -911.71447702
  entropy T*S    EENTRO =         0.00432721
  eigenvalues    EBANDS =        26.71753735
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10896533 eV

  energy without entropy =      -16.11329253  energy(sigma->0) =      -16.11040773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8804: real time    0.8816
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8942: real time    0.9052

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4044026E-05  (-0.6564028E-05)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038845 magnetization 

 Broyden mixing:
  rms(total) = 0.71348E-03    rms(broyden)= 0.71348E-03
  rms(prec ) = 0.10864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  2.2756  1.0998  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48088542
  Ewald energy   TEWEN  =      -636.18085895
  -Hartree energ DENC   =       -30.71422025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89024184
  PAW double counting   =      1127.32741418     -911.69573806
  entropy T*S    EENTRO =         0.00433434
  eigenvalues    EBANDS =        26.71844307
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10896937 eV

  energy without entropy =      -16.11330371  energy(sigma->0) =      -16.11041415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6007: real time    0.6020
       DOS:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6054: real time    0.6161

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4183356E-06  (-0.2574001E-06)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038845 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48088542
  Ewald energy   TEWEN  =      -636.18085895
  -Hartree energ DENC   =       -30.71606405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89022613
  PAW double counting   =      1127.45005672     -911.81816952
  entropy T*S    EENTRO =         0.00433470
  eigenvalues    EBANDS =        26.72005931
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10896979 eV

  energy without entropy =      -16.11330449  energy(sigma->0) =      -16.11041469


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4224       2 -86.5468       3 -86.5468       4 -86.4224
 
 
 
 E-fermi :   6.4059     XC(G=0):  -9.3104     alpha+bet :-11.2336


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7796      2.00000
      2      -3.4122      2.00000
      3      -0.8262      2.00000
      4       0.0611      2.00000
      5       2.2235      2.00000
      6       3.0226      2.00000
      7       3.6881      2.00000
      8       4.2940      2.00000
      9       5.0356      2.00000
     10       6.3357      1.55522
     11       8.4829     -0.00000
     12       9.1321     -0.00000
     13       9.2875     -0.00000
     14       9.4353     -0.00000
     15       9.5449     -0.00000
     16       9.9905     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6666      2.00000
      2      -3.3033      2.00000
      3      -1.2231      2.00000
      4       0.0046      2.00000
      5       2.0893      2.00000
      6       3.1957      2.00000
      7       3.7346      2.00000
      8       4.5164      2.00000
      9       5.1256      2.00000
     10       5.9222      2.00331
     11       8.5624     -0.00000
     12       8.9963     -0.00000
     13       9.2066     -0.00000
     14       9.4810     -0.00000
     15       9.5227     -0.00000
     16       9.7385     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3299      2.00000
      2      -2.9832      2.00000
      3      -2.1090      2.00000
      4      -0.3120      2.00000
      5       1.9624      2.00000
      6       3.5513      2.00000
      7       4.0088      2.00000
      8       4.9903      2.00000
      9       5.1126      2.00000
     10       5.3579      2.00000
     11       7.8022     -0.00000
     12       7.9926     -0.00000
     13       9.0520     -0.00000
     14       9.1478     -0.00000
     15       9.7982     -0.00000
     16       9.9564     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7775      2.00000
      2      -3.1210      2.00000
      3      -2.4411      2.00000
      4      -0.9798      2.00000
      5       2.2360      2.00000
      6       3.5617      2.00000
      7       4.5514      2.00000
      8       4.6050      2.00000
      9       5.5145      2.00000
     10       5.5873      2.00000
     11       6.8818     -0.00390
     12       7.1704     -0.00000
     13       8.2469     -0.00000
     14       8.3234     -0.00000
     15       9.9648     -0.00000
     16      10.0877     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0274      2.00000
      2      -4.0274      2.00000
      3      -1.7556      2.00000
      4      -1.7556      2.00000
      5       2.8543      2.00000
      6       2.8543      2.00000
      7       5.0480      2.00000
      8       5.0480      2.00000
      9       5.3469      2.00000
     10       5.3469      2.00000
     11       6.8832     -0.00379
     12       6.8832     -0.00379
     13       7.7592     -0.00000
     14       7.7592     -0.00000
     15      10.0981     -0.00000
     16      10.0981     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6797      2.00000
      2      -3.3382      2.00000
      3      -1.1946      2.00000
      4       0.0055      2.00000
      5       2.0457      2.00000
      6       3.1410      2.00000
      7       3.7908      2.00000
      8       4.8262      2.00000
      9       5.1323      2.00000
     10       6.1394      2.06784
     11       8.3495     -0.00000
     12       8.8424     -0.00000
     13       8.9250     -0.00000
     14       9.1098     -0.00000
     15       9.6403     -0.00000
     16       9.7869     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5677      2.00000
      2      -3.2304      2.00000
      3      -1.4533      2.00000
      4      -0.0971      2.00000
      5       2.0126      2.00000
      6       2.8981      2.00000
      7       4.2416      2.00000
      8       4.3854      2.00000
      9       5.7100      2.00001
     10       5.8306      2.00037
     11       7.6058     -0.00000
     12       8.6920     -0.00000
     13       8.8738     -0.00000
     14       9.5072     -0.00000
     15       9.6387     -0.00000
     16       9.9511     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2342      2.00000
      2      -2.9138      2.00000
      3      -2.1626      2.00000
      4      -0.4123      2.00000
      5       2.0588      2.00000
      6       2.7710      2.00000
      7       4.1801      2.00000
      8       4.7182      2.00000
      9       5.3513      2.00000
     10       5.8153      2.00024
     11       6.9698     -0.00049
     12       8.1798     -0.00000
     13       8.6439     -0.00000
     14       9.5070     -0.00000
     15       9.8728     -0.00000
     16      10.3643     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6892      2.00000
      2      -3.0833      2.00000
      3      -2.3863      2.00000
      4      -1.0002      2.00000
      5       2.3273      2.00000
      6       3.0279      2.00000
      7       3.9372      2.00000
      8       4.5201      2.00000
      9       4.9089      2.00000
     10       5.7056      2.00001
     11       6.9732     -0.00045
     12       8.0350     -0.00000
     13       8.3355     -0.00000
     14       9.0216     -0.00000
     15       9.8905     -0.00000
     16      10.1567     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9551      2.00000
      2      -3.9551      2.00000
      3      -1.7227      2.00000
      4      -1.7227      2.00000
      5       2.8698      2.00000
      6       2.8698      2.00000
      7       3.9467      2.00000
      8       3.9467      2.00000
      9       5.2495      2.00000
     10       5.2495      2.00000
     11       7.4854     -0.00000
     12       7.4854     -0.00000
     13       8.6299     -0.00000
     14       8.6299     -0.00000
     15       9.8778     -0.00000
     16       9.8778     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3901      2.00000
      2      -3.1392      2.00000
      3      -1.9710      2.00000
      4      -0.3440      2.00000
      5       2.0200      2.00000
      6       3.4847      2.00000
      7       4.1716      2.00000
      8       5.3932      2.00000
      9       5.4951      2.00000
     10       5.7959      2.00014
     11       7.5941     -0.00000
     12       7.8020     -0.00000
     13       8.3770     -0.00000
     14       9.0223     -0.00000
     15       9.1405     -0.00000
     16       9.7609     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2811      2.00000
      2      -3.0343      2.00000
      3      -2.0520      2.00000
      4      -0.4263      2.00000
      5       2.0995      2.00000
      6       2.7329      2.00000
      7       4.3597      2.00000
      8       5.0893      2.00000
      9       5.4145      2.00000
     10       6.0988      2.05209
     11       6.9342     -0.00120
     12       7.9754     -0.00000
     13       8.2737     -0.00000
     14       9.1718     -0.00000
     15       9.5536     -0.00000
     16      10.3030     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9586      2.00000
      2      -2.7269      2.00000
      3      -2.3830      2.00000
      4      -0.6736      2.00000
      5       2.1679      2.00000
      6       2.3581      2.00000
      7       3.6061      2.00000
      8       4.4606      2.00000
      9       5.0446      2.00000
     10       6.0827      2.04465
     11       7.0427     -0.00006
     12       7.8078     -0.00000
     13       8.5009     -0.00000
     14       9.5438     -0.00000
     15      10.4489     -0.00000
     16      10.9205     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4387      2.00000
      2      -3.0143      2.00000
      3      -2.2435      2.00000
      4      -1.0815      2.00000
      5       2.1044      2.00000
      6       2.6550      2.00000
      7       3.3660      2.00000
      8       3.6867      2.00000
      9       4.2309      2.00000
     10       5.2287      2.00000
     11       7.9061     -0.00000
     12       8.1535     -0.00000
     13       8.7624     -0.00000
     14       9.8474     -0.00000
     15      10.3163     -0.00000
     16      11.1878     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7606      2.00000
      2      -3.7606      2.00000
      3      -1.6503      2.00000
      4      -1.6503      2.00000
      5       2.4655      2.00000
      6       2.4655      2.00000
      7       3.3643      2.00000
      8       3.3643      2.00000
      9       4.3575      2.00000
     10       4.3575      2.00000
     11       8.3558     -0.00000
     12       8.3558     -0.00000
     13       9.2224     -0.00000
     14       9.2224     -0.00000
     15      10.7120     -0.00000
     16      10.7120     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9624      2.00000
      2      -3.0777      2.00000
      3      -2.5503      2.00000
      4      -0.8863      2.00000
      5       2.3744      2.00000
      6       3.9946      2.00000
      7       4.5983      2.00000
      8       4.7910      2.00000
      9       5.6357      2.00000
     10       6.5542      0.05301
     11       6.7717     -0.02669
     12       6.9044     -0.00239
     13       8.2484     -0.00000
     14       8.3335     -0.00000
     15       8.5021     -0.00000
     16       9.6864     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8592      2.00000
      2      -2.9998      2.00000
      3      -2.5234      2.00000
      4      -0.8920      2.00000
      5       2.4768      2.00000
      6       2.9318      2.00000
      7       4.4979      2.00000
      8       4.5876      2.00000
      9       5.1970      2.00000
     10       6.1243      2.06295
     11       6.8629     -0.00573
     12       7.8184     -0.00000
     13       8.1836     -0.00000
     14       8.4732     -0.00000
     15       9.4252     -0.00000
     16      10.0685     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5579      2.00000
      2      -2.8661      2.00000
      3      -2.4215      2.00000
      4      -0.9651      2.00000
      5       1.9997      2.00000
      6       2.7614      2.00000
      7       3.3386      2.00000
      8       3.8229      2.00000
      9       4.5054      2.00000
     10       5.5438      2.00000
     11       7.3878     -0.00000
     12       7.9760     -0.00000
     13       8.8390     -0.00000
     14       9.8134     -0.00000
     15      10.1224     -0.00000
     16      11.2093     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0885      2.00000
      2      -3.0368      2.00000
      3      -2.0831      2.00000
      4      -1.1962      2.00000
      5       1.6320      2.00000
      6       2.4592      2.00000
      7       2.9366      2.00000
      8       3.4020      2.00000
      9       3.8855      2.00000
     10       4.7416      2.00000
     11       7.2558     -0.00000
     12       8.2429     -0.00000
     13       9.4989     -0.00000
     14      11.0307     -0.00000
     15      11.2220     -0.00000
     16      11.6018     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5262      2.00000
      2      -3.5262      2.00000
      3      -1.6035      2.00000
      4      -1.6035      2.00000
      5       1.8155      2.00000
      6       1.8155      2.00000
      7       3.1376      2.00000
      8       3.1376      2.00000
      9       4.0610      2.00000
     10       4.0610      2.00000
     11       7.6121     -0.00000
     12       7.6121     -0.00000
     13      10.6842     -0.00000
     14      10.6842     -0.00000
     15      11.7293     -0.00000
     16      11.7293     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6669      2.00000
      2      -3.3988      2.00000
      3      -2.4758      2.00000
      4      -1.1852      2.00000
      5       2.6934      2.00000
      6       4.1107      2.00000
      7       4.3543      2.00000
      8       5.3886      2.00000
      9       5.5337      2.00000
     10       5.7842      2.00010
     11       6.7321     -0.04327
     12       7.5539     -0.00000
     13       7.7231     -0.00000
     14       7.8981     -0.00000
     15       8.3273     -0.00000
     16       9.6541     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5690      2.00000
      2      -3.3284      2.00000
      3      -2.4229      2.00000
      4      -1.1546      2.00000
      5       2.7893      2.00000
      6       3.2104      2.00000
      7       4.1387      2.00000
      8       4.1880      2.00000
      9       5.2423      2.00000
     10       6.2781      1.87343
     11       6.8588     -0.00621
     12       7.5868     -0.00000
     13       7.9662     -0.00000
     14       8.7646     -0.00000
     15       9.4299     -0.00000
     16       9.6337     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2872      2.00000
      2      -3.1703      2.00000
      3      -2.2758      2.00000
      4      -1.1194      2.00000
      5       2.0707      2.00000
      6       2.8722      2.00000
      7       3.1637      2.00000
      8       3.9333      2.00000
      9       4.0650      2.00000
     10       5.1459      2.00000
     11       7.4016     -0.00000
     12       8.6594     -0.00000
     13       8.7449     -0.00000
     14       9.2843     -0.00000
     15      10.7562     -0.00000
     16      10.8756     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8654      2.00000
      2      -3.1322      2.00000
      3      -2.0101      2.00000
      4      -1.2401      2.00000
      5       1.4984      2.00000
      6       2.1107      2.00000
      7       2.9842      2.00000
      8       3.4906      2.00000
      9       3.6256      2.00000
     10       4.5997      2.00000
     11       7.0494     -0.00005
     12       7.9031     -0.00000
     13      10.5265     -0.00000
     14      10.6640     -0.00000
     15      11.5553     -0.00000
     16      11.9093      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4113      2.00000
      2      -3.4113      2.00000
      3      -1.6005      2.00000
      4      -1.6005      2.00000
      5       1.5836      2.00000
      6       1.5836      2.00000
      7       2.9276      2.00000
      8       2.9276      2.00000
      9       4.1427      2.00000
     10       4.1427      2.00000
     11       7.2595     -0.00000
     12       7.2595     -0.00000
     13      11.4721     -0.00000
     14      11.4721     -0.00000
     15      11.7438     -0.00000
     16      11.7438     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6877      2.00000
      2      -3.6967      2.00000
      3      -0.8556      2.00000
      4       0.3964      2.00000
      5       2.5036      2.00000
      6       3.1245      2.00000
      7       3.4765      2.00000
      8       4.4955      2.00000
      9       4.8080      2.00000
     10       6.2467      1.97808
     11       8.0223     -0.00000
     12       8.3063     -0.00000
     13       9.0412     -0.00000
     14       9.5280     -0.00000
     15      10.0257     -0.00000
     16      10.2569     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5751      2.00000
      2      -3.5861      2.00000
      3      -1.2153      2.00000
      4       0.2208      2.00000
      5       2.3898      2.00000
      6       3.3015      2.00000
      7       3.5471      2.00000
      8       4.6246      2.00000
      9       5.0034      2.00000
     10       6.0718      2.03969
     11       8.0588     -0.00000
     12       8.4192     -0.00000
     13       8.8465     -0.00000
     14       9.2317     -0.00000
     15       9.6841     -0.00000
     16       9.9976     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2400      2.00000
      2      -3.2597      2.00000
      3      -2.0578      2.00000
      4      -0.3307      2.00000
      5       2.3618      2.00000
      6       3.6901      2.00000
      7       3.8560      2.00000
      8       4.8745      2.00000
      9       5.3568      2.00000
     10       5.6190      2.00000
     11       7.6985     -0.00000
     12       7.9374     -0.00000
     13       8.3412     -0.00000
     14       8.7987     -0.00000
     15       9.6273     -0.00000
     16       9.7991     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6909      2.00000
      2      -3.0696      2.00000
      3      -2.6818      2.00000
      4      -1.1479      2.00000
      5       2.7020      2.00000
      6       3.9069      2.00000
      7       4.3860      2.00000
      8       4.7560      2.00000
      9       5.4320      2.00000
     10       5.8208      2.00028
     11       6.8004     -0.01747
     12       7.0619     -0.00004
     13       8.1914     -0.00000
     14       8.7184     -0.00000
     15       8.8135     -0.00000
     16       9.4509     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2      -3.9476      2.00000
      3      -1.9858      2.00000
      4      -1.9858      2.00000
      5       3.3176      2.00000
      6       3.3176      2.00000
      7       4.9450      2.00000
      8       4.9450      2.00000
      9       5.4773      2.00000
     10       5.4773      2.00000
     11       6.6820     -0.06493
     12       6.6820     -0.06493
     13       8.1123     -0.00000
     14       8.1123     -0.00000
     15       9.1140     -0.00000
     16       9.1140     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6165      2.00000
      2      -3.5431      2.00000
      3      -1.1512      2.00000
      4       0.1776      2.00000
      5       2.1478      2.00000
      6       3.2152      2.00000
      7       3.6163      2.00000
      8       4.7903      2.00000
      9       4.9576      2.00000
     10       6.4312      0.78745
     11       8.1687     -0.00000
     12       8.5496     -0.00000
     13       9.1809     -0.00000
     14       9.2287     -0.00000
     15       9.6000     -0.00000
     16       9.6644     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5048      2.00000
      2      -3.4335      2.00000
      3      -1.4214      2.00000
      4       0.0646      2.00000
      5       2.1684      2.00000
      6       2.8123      2.00000
      7       3.9375      2.00000
      8       4.4742      2.00000
      9       5.7561      2.00004
     10       6.1308      2.06526
     11       7.7001     -0.00000
     12       8.2813     -0.00000
     13       8.8535     -0.00000
     14       9.3312     -0.00000
     15       9.7049     -0.00000
     16      10.0329     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1729      2.00000
      2      -3.1105      2.00000
      3      -2.1285      2.00000
      4      -0.3571      2.00000
      5       2.3009      2.00000
      6       2.6879      2.00000
      7       3.8115      2.00000
      8       5.1274      2.00000
      9       5.3830      2.00000
     10       5.9885      2.01195
     11       6.9104     -0.00209
     12       8.0833     -0.00000
     13       8.6063     -0.00000
     14       9.1354     -0.00000
     15      10.0434     -0.00000
     16      10.3720     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6310      2.00000
      2      -3.0488      2.00000
      3      -2.5556      2.00000
      4      -1.0754      2.00000
      5       2.6484      2.00000
      6       2.9601      2.00000
      7       4.0140      2.00000
      8       4.6522      2.00000
      9       4.9382      2.00000
     10       5.5364      2.00000
     11       6.7747     -0.02559
     12       8.2304     -0.00000
     13       8.4187     -0.00000
     14       9.0200     -0.00000
     15       9.9314     -0.00000
     16      10.1074     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9031      2.00000
      2      -3.9031      2.00000
      3      -1.8678      2.00000
      4      -1.8678      2.00000
      5       3.0984      2.00000
      6       3.0984      2.00000
      7       4.0941      2.00000
      8       4.0941      2.00000
      9       4.9958      2.00000
     10       4.9958      2.00000
     11       7.3411     -0.00000
     12       7.3411     -0.00000
     13       9.2060     -0.00000
     14       9.2060     -0.00000
     15       9.5655     -0.00000
     16       9.5655     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3540      2.00000
      2      -3.2625      2.00000
      3      -1.8867      2.00000
      4      -0.3596      2.00000
      5       1.9845      2.00000
      6       3.5334      2.00000
      7       4.0913      2.00000
      8       5.2684      2.00000
      9       5.3893      2.00000
     10       6.4059      0.99997
     11       7.7425     -0.00000
     12       8.0339     -0.00000
     13       8.0877     -0.00000
     14       8.8417     -0.00000
     15       8.9179     -0.00000
     16      10.0986     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2455      2.00000
      2      -3.1556      2.00000
      3      -1.9873      2.00000
      4      -0.4032      2.00000
      5       2.0808      2.00000
      6       2.6577      2.00000
      7       4.1212      2.00000
      8       5.2121      2.00000
      9       5.9074      2.00239
     10       6.2260      2.02269
     11       6.7743     -0.02575
     12       7.8870     -0.00000
     13       8.2936     -0.00000
     14       9.4166     -0.00000
     15       9.5623     -0.00000
     16      10.2075     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9246      2.00000
      2      -2.8417      2.00000
      3      -2.3508      2.00000
      4      -0.6015      2.00000
      5       2.0167      2.00000
      6       2.4006      2.00000
      7       3.3323      2.00000
      8       4.8455      2.00000
      9       5.2341      2.00000
     10       5.8513      2.00063
     11       6.9586     -0.00066
     12       8.3881     -0.00000
     13       8.6079     -0.00000
     14       9.8241     -0.00000
     15      10.2383     -0.00000
     16      10.6047     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4081      2.00000
      2      -2.9960      2.00000
      3      -2.3344      2.00000
      4      -1.0594      2.00000
      5       2.0123      2.00000
      6       2.6908      2.00000
      7       3.2056      2.00000
      8       3.8415      2.00000
      9       4.3664      2.00000
     10       4.9720      2.00000
     11       7.9974     -0.00000
     12       8.7930     -0.00000
     13       9.5059     -0.00000
     14       9.7707     -0.00000
     15      10.2384     -0.00000
     16      10.7943     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7355      2.00000
      2      -3.7355      2.00000
      3      -1.7018      2.00000
      4      -1.7018      2.00000
      5       2.4434      2.00000
      6       2.4434      2.00000
      7       3.4777      2.00000
      8       3.4777      2.00000
      9       4.1751      2.00000
     10       4.1751      2.00000
     11       8.8659     -0.00000
     12       8.8659     -0.00000
     13       9.5100     -0.00000
     14       9.5100     -0.00000
     15      10.6386     -0.00000
     16      10.6386     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9415      2.00000
      2      -3.0549      2.00000
      3      -2.5915      2.00000
      4      -0.9538      2.00000
      5       2.2203      2.00000
      6       4.0300      2.00000
      7       4.7097      2.00000
      8       5.4086      2.00000
      9       5.5682      2.00000
     10       6.4957      0.31863
     11       6.8145     -0.01389
     12       7.0017     -0.00021
     13       7.8052     -0.00000
     14       8.1831     -0.00000
     15       8.2054     -0.00000
     16      10.4486     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8389      2.00000
      2      -2.9617      2.00000
      3      -2.5849      2.00000
      4      -0.9370      2.00000
      5       2.2989      2.00000
      6       2.9044      2.00000
      7       4.4142      2.00000
      8       5.1693      2.00000
      9       5.5410      2.00000
     10       6.1015      2.05334
     11       6.5219      0.17850
     12       7.4613     -0.00000
     13       8.4077     -0.00000
     14       8.6309     -0.00000
     15       9.3261     -0.00000
     16      10.4114     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5393      2.00000
      2      -2.7902      2.00000
      3      -2.5315      2.00000
      4      -0.9493      2.00000
      5       1.8671      2.00000
      6       2.5357      2.00000
      7       3.4026      2.00000
      8       3.9048      2.00000
      9       4.8498      2.00000
     10       5.4243      2.00000
     11       7.6673     -0.00000
     12       8.0461     -0.00000
     13       9.4773     -0.00000
     14       9.7012     -0.00000
     15      10.1353     -0.00000
     16      10.6507     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0731      2.00000
      2      -3.0122      2.00000
      3      -2.1349      2.00000
      4      -1.1500      2.00000
      5       1.4827      2.00000
      6       2.3445      2.00000
      7       2.8913      2.00000
      8       3.4400      2.00000
      9       3.8606      2.00000
     10       4.7570      2.00000
     11       8.0553     -0.00000
     12       9.1495     -0.00000
     13       9.6690     -0.00000
     14      10.1917     -0.00000
     15      10.8689     -0.00000
     16      11.3550     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5137      2.00000
      2      -3.5137      2.00000
      3      -1.6003      2.00000
      4      -1.6003      2.00000
      5       1.7273      2.00000
      6       1.7273      2.00000
      7       3.0471      2.00000
      8       3.0471      2.00000
      9       4.0590      2.00000
     10       4.0590      2.00000
     11       8.6038     -0.00000
     12       8.6038     -0.00000
     13      10.4690     -0.00000
     14      10.4690     -0.00000
     15      11.0846     -0.00000
     16      11.0846     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5973      2.00000
      2      -3.3338      2.00000
      3      -2.7875      2.00000
      4      -1.0739      2.00000
      5       2.6687      2.00000
      6       4.4388      2.00000
      7       4.7515      2.00000
      8       5.4534      2.00000
      9       5.5356      2.00000
     10       5.7569      2.00004
     11       6.4508      0.63071
     12       6.9737     -0.00045
     13       7.3765     -0.00000
     14       8.0350     -0.00000
     15       8.1583     -0.00000
     16      10.3973     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5007      2.00000
      2      -3.2651      2.00000
      3      -2.7200      2.00000
      4      -1.0519      2.00000
      5       2.6724      2.00000
      6       3.3481      2.00000
      7       4.2740      2.00000
      8       4.5973      2.00000
      9       5.1439      2.00000
     10       6.2068      2.04933
     11       6.8754     -0.00445
     12       7.1065     -0.00001
     13       8.0064     -0.00000
     14       8.5594     -0.00000
     15       9.3328     -0.00000
     16      10.2732     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2230      2.00000
      2      -3.1209      2.00000
      3      -2.5140      2.00000
      4      -1.0491      2.00000
      5       2.0139      2.00000
      6       2.7074      2.00000
      7       3.4675      2.00000
      8       3.5743      2.00000
      9       4.7399      2.00000
     10       5.0457      2.00000
     11       7.3129     -0.00000
     12       8.6776     -0.00000
     13       9.2730     -0.00000
     14       9.3854     -0.00000
     15      10.0503     -0.00000
     16      10.9467     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8108      2.00000
      2      -3.1055      2.00000
      3      -2.1428      2.00000
      4      -1.2291      2.00000
      5       1.4062      2.00000
      6       1.9766      2.00000
      7       2.8520      2.00000
      8       3.7100      2.00000
      9       3.7608      2.00000
     10       4.7339      2.00000
     11       7.4350     -0.00000
     12       8.5440     -0.00000
     13       9.9190     -0.00000
     14      10.6783     -0.00000
     15      10.9900     -0.00000
     16      11.2743     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3744      2.00000
      2      -3.3744      2.00000
      3      -1.6519      2.00000
      4      -1.6519      2.00000
      5       1.4300      2.00000
      6       1.4300      2.00000
      7       2.9783      2.00000
      8       2.9783      2.00000
      9       4.2675      2.00000
     10       4.2675      2.00000
     11       7.8696     -0.00000
     12       7.8696     -0.00000
     13      10.4939     -0.00000
     14      10.4939     -0.00000
     15      11.6145     -0.00000
     16      11.6145     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8246      2.00000
      2      -3.2275      2.00000
      3      -2.8565      2.00000
      4      -0.6145      2.00000
      5       2.9621      2.00000
      6       4.1454      2.00000
      7       4.3514      2.00000
      8       4.9965      2.00000
      9       5.4457      2.00000
     10       6.3943      1.09825
     11       6.4973      0.30882
     12       6.6128     -0.05673
     13       7.3123     -0.00000
     14       8.6624     -0.00000
     15       8.7298     -0.00000
     16      10.0864     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7229      2.00000
      2      -3.1259      2.00000
      3      -2.8331      2.00000
      4      -0.6558      2.00000
      5       2.8074      2.00000
      6       3.3361      2.00000
      7       4.3417      2.00000
      8       4.4333      2.00000
      9       5.0120      2.00000
     10       6.1723      2.06985
     11       6.8269     -0.01122
     12       7.4055     -0.00000
     13       8.0566     -0.00000
     14       8.3398     -0.00000
     15       9.2722     -0.00000
     16      10.5355     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4270      2.00000
      2      -2.8761      2.00000
      3      -2.7760      2.00000
      4      -0.8501      2.00000
      5       2.0138      2.00000
      6       3.2238      2.00000
      7       3.4684      2.00000
      8       3.5354      2.00000
      9       4.7234      2.00000
     10       5.5556      2.00000
     11       7.1674     -0.00000
     12       7.9800     -0.00000
     13       8.8439     -0.00000
     14       9.4273     -0.00000
     15      10.0063     -0.00000
     16      11.2607     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9711      2.00000
      2      -3.0125      2.00000
      3      -2.3456      2.00000
      4      -1.2568      2.00000
      5       1.5540      2.00000
      6       2.3011      2.00000
      7       3.0681      2.00000
      8       3.9088      2.00000
      9       4.2845      2.00000
     10       4.7626      2.00000
     11       7.2793     -0.00000
     12       7.9911     -0.00000
     13       9.3264     -0.00000
     14      10.4810     -0.00000
     15      10.8827     -0.00000
     16      11.2405     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4413      2.00000
      2      -3.4413      2.00000
      3      -1.7902      2.00000
      4      -1.7902      2.00000
      5       1.6485      2.00000
      6       1.6485      2.00000
      7       3.4617      2.00000
      8       3.4617      2.00000
      9       4.3854      2.00000
     10       4.3854      2.00000
     11       7.5333     -0.00000
     12       7.5333     -0.00000
     13      10.0736     -0.00000
     14      10.0736     -0.00000
     15      11.2999     -0.00000
     16      11.2999     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2528      2.00000
      2      -3.5019      2.00000
      3      -2.0902      2.00000
      4      -0.0106      2.00000
      5       2.7664      2.00000
      6       3.6329      2.00000
      7       4.0536      2.00000
      8       5.1063      2.00000
      9       5.1830      2.00000
     10       5.7472      2.00003
     11       7.2153     -0.00000
     12       7.5832     -0.00000
     13       7.6299     -0.00000
     14       8.8128     -0.00000
     15       9.5801     -0.00000
     16      10.1618     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1447      2.00000
      2      -3.3951      2.00000
      3      -2.1428      2.00000
      4      -0.1788      2.00000
      5       2.7440      2.00000
      6       2.9437      2.00000
      7       4.1658      2.00000
      8       4.8605      2.00000
      9       5.3448      2.00000
     10       6.0312      2.02354
     11       6.8114     -0.01461
     12       7.3722     -0.00000
     13       8.4076     -0.00000
     14       8.8255     -0.00000
     15       9.1482     -0.00000
     16      10.9066     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8254      2.00000
      2      -3.0827      2.00000
      3      -2.3872      2.00000
      4      -0.6399      2.00000
      5       2.1735      2.00000
      6       3.1520      2.00000
      7       3.6217      2.00000
      8       4.2830      2.00000
      9       5.1470      2.00000
     10       6.2530      1.96093
     11       6.7771     -0.02476
     12       7.6864     -0.00000
     13       8.3589     -0.00000
     14       8.6101     -0.00000
     15      10.3054     -0.00000
     16      11.1086     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3131      2.00000
      2      -2.9592      2.00000
      3      -2.5549      2.00000
      4      -1.2489      2.00000
      5       1.9865      2.00000
      6       3.1813      2.00000
      7       3.5099      2.00000
      8       3.8759      2.00000
      9       4.7284      2.00000
     10       5.4007      2.00000
     11       7.4742     -0.00000
     12       7.6709     -0.00000
     13       8.4288     -0.00000
     14       9.5112     -0.00000
     15       9.9880     -0.00000
     16      11.0738     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6530      2.00000
      2      -3.6530      2.00000
      3      -1.9259      2.00000
      4      -1.9259      2.00000
      5       2.3568      2.00000
      6       2.3568      2.00000
      7       4.0756      2.00000
      8       4.0756      2.00000
      9       4.5436      2.00000
     10       4.5436      2.00000
     11       7.7279     -0.00000
     12       7.7279     -0.00000
     13       8.9999     -0.00000
     14       8.9999     -0.00000
     15      10.4994     -0.00000
     16      10.4994     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5617      2.00000
      2      -3.6834      2.00000
      3      -1.2767      2.00000
      4       0.3743      2.00000
      5       2.5870      2.00000
      6       3.2690      2.00000
      7       3.6897      2.00000
      8       4.8606      2.00000
      9       4.9602      2.00000
     10       5.8396      2.00046
     11       7.5919     -0.00000
     12       8.1817     -0.00000
     13       8.7187     -0.00000
     14       8.7290     -0.00000
     15      10.1144     -0.00000
     16      10.3105     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4502      2.00000
      2      -3.5737      2.00000
      3      -1.4870      2.00000
      4       0.1218      2.00000
      5       2.5790      2.00000
      6       2.9714      2.00000
      7       4.1623      2.00000
      8       4.4139      2.00000
      9       5.5764      2.00000
     10       5.8361      2.00042
     11       7.3573     -0.00000
     12       7.7043     -0.00000
     13       8.5989     -0.00000
     14       9.2563     -0.00000
     15       9.5293     -0.00000
     16      10.4589     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1188      2.00000
      2      -3.2508      2.00000
      3      -2.1148      2.00000
      4      -0.4548      2.00000
      5       2.4992      2.00000
      6       2.9711      2.00000
      7       4.3831      2.00000
      8       4.7409      2.00000
      9       5.4155      2.00000
     10       5.8222      2.00029
     11       6.8018     -0.01707
     12       7.9665     -0.00000
     13       8.4078     -0.00000
     14       8.6059     -0.00000
     15       9.4428     -0.00000
     16      10.5352     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5782      2.00000
      2      -3.0233      2.00000
      3      -2.6772      2.00000
      4      -1.2094      2.00000
      5       2.6523      2.00000
      6       3.4381      2.00000
      7       4.0599      2.00000
      8       4.7899      2.00000
      9       5.0126      2.00000
     10       5.9055      2.00230
     11       6.7846     -0.02222
     12       8.1012     -0.00000
     13       8.2642     -0.00000
     14       8.3845     -0.00000
     15       8.6347     -0.00000
     16       9.9809     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8537      2.00000
      2      -3.8537      2.00000
      3      -2.0045      2.00000
      4      -2.0045      2.00000
      5       3.2240      2.00000
      6       3.2240      2.00000
      7       4.1247      2.00000
      8       4.1247      2.00000
      9       5.5350      2.00000
     10       5.5350      2.00000
     11       7.3331     -0.00000
     12       7.3331     -0.00000
     13       8.3207     -0.00000
     14       8.3207     -0.00000
     15       9.1303     -0.00000
     16       9.1303     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4892      2.00000
      2      -4.1512      2.00000
      3      -0.8705      2.00000
      4       0.7794      2.00000
      5       3.1578      2.00000
      6       3.3565      2.00000
      7       3.5631      2.00000
      8       4.3954      2.00000
      9       4.6870      2.00000
     10       5.3081      2.00000
     11       7.1591     -0.00000
     12       8.2906     -0.00000
     13       8.6728     -0.00000
     14       9.4861     -0.00000
     15      10.2983     -0.00000
     16      10.6871     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3780      2.00000
      2      -4.0377      2.00000
      3      -1.1895      2.00000
      4       0.4165      2.00000
      5       3.0999      2.00000
      6       3.3995      2.00000
      7       3.7151      2.00000
      8       4.6444      2.00000
      9       4.8796      2.00000
     10       5.4784      2.00000
     11       7.1147     -0.00001
     12       8.4168     -0.00000
     13       8.6669     -0.00000
     14       8.8207     -0.00000
     15       9.9560     -0.00000
     16      10.4613     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0473      2.00000
      2      -3.7008      2.00000
      3      -1.9622      2.00000
      4      -0.4473      2.00000
      5       3.2341      2.00000
      6       3.6764      2.00000
      7       4.0696      2.00000
      8       4.9082      2.00000
      9       5.3922      2.00000
     10       5.8153      2.00024
     11       6.8484     -0.00759
     12       7.5762     -0.00000
     13       7.7862     -0.00000
     14       8.8763     -0.00000
     15       9.6678     -0.00000
     16       9.7893     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5074      2.00000
      2      -3.1897      2.00000
      3      -2.8382      2.00000
      4      -1.4428      2.00000
      5       3.6682      2.00000
      6       4.1715      2.00000
      7       4.5309      2.00000
      8       4.9485      2.00000
      9       5.7287      2.00002
     10       5.8772      2.00119
     11       6.5766     -0.00508
     12       6.8007     -0.01737
     13       7.1542     -0.00000
     14       8.5391     -0.00000
     15       8.6906     -0.00000
     16       9.0338     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7833      2.00000
      2      -3.7833      2.00000
      3      -2.3592      2.00000
      4      -2.3592      2.00000
      5       4.2503      2.00000
      6       4.2503      2.00000
      7       4.8470      2.00000
      8       4.8470      2.00000
      9       5.5770      2.00000
     10       5.5770      2.00000
     11       6.5796     -0.01115
     12       6.5796     -0.01115
     13       7.6436     -0.00000
     14       7.6436     -0.00000
     15       8.5572     -0.00000
     16       8.5572     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4217      2.00000
      2      -4.0071      2.00000
      3      -1.2013      2.00000
      4       0.5412      2.00000
      5       2.9118      2.00000
      6       3.4423      2.00000
      7       3.6234      2.00000
      8       4.5446      2.00000
      9       4.7769      2.00000
     10       5.7193      2.00001
     11       7.2853     -0.00000
     12       8.4461     -0.00000
     13       8.9670     -0.00000
     14       9.0018     -0.00000
     15       9.8768     -0.00000
     16      10.1918     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3115      2.00000
      2      -3.8944      2.00000
      3      -1.4273      2.00000
      4       0.2787      2.00000
      5       2.7961      2.00000
      6       3.0913      2.00000
      7       3.9017      2.00000
      8       4.4228      2.00000
      9       5.5217      2.00000
     10       5.9073      2.00239
     11       7.1985     -0.00000
     12       7.5978     -0.00000
     13       8.8121     -0.00000
     14       9.2372     -0.00000
     15       9.8635     -0.00000
     16      10.3293     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9843      2.00000
      2      -3.5609      2.00000
      3      -2.0522      2.00000
      4      -0.4382      2.00000
      5       2.6445      2.00000
      6       3.3318      2.00000
      7       3.7894      2.00000
      8       5.0087      2.00000
      9       5.7605      2.00005
     10       6.0876      2.04693
     11       6.7010     -0.05748
     12       7.1844     -0.00000
     13       8.4041     -0.00000
     14       8.9113     -0.00000
     15       9.5486     -0.00000
     16      10.3425     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4524      2.00000
      2      -3.0845      2.00000
      3      -2.8127      2.00000
      4      -1.3566      2.00000
      5       2.9579      2.00000
      6       3.7023      2.00000
      7       4.0710      2.00000
      8       4.6522      2.00000
      9       5.4608      2.00000
     10       5.7398      2.00003
     11       6.7347     -0.04207
     12       7.3938     -0.00000
     13       8.0988     -0.00000
     14       8.5803     -0.00000
     15       8.9525     -0.00000
     16      10.1958     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7453      2.00000
      2      -3.7453      2.00000
      3      -2.2409      2.00000
      4      -2.2409      2.00000
      5       3.5912      2.00000
      6       3.5912      2.00000
      7       4.2461      2.00000
      8       4.2461      2.00000
      9       5.3565      2.00000
     10       5.3565      2.00000
     11       7.2400     -0.00000
     12       7.2400     -0.00000
     13       8.0436     -0.00000
     14       8.0436     -0.00000
     15       9.4931     -0.00000
     16       9.4931     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1718      2.00000
      2      -3.6986      2.00000
      3      -1.9551      2.00000
      4      -0.1212      2.00000
      5       2.8210      2.00000
      6       3.7495      2.00000
      7       4.0560      2.00000
      8       4.8809      2.00000
      9       4.9555      2.00000
     10       6.2591      1.94242
     11       7.2944     -0.00000
     12       7.8462     -0.00000
     13       7.8605     -0.00000
     14       8.9360     -0.00000
     15       9.2693     -0.00000
     16       9.9719     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0651      2.00000
      2      -3.5887      2.00000
      3      -2.0310      2.00000
      4      -0.2148      2.00000
      5       2.6997      2.00000
      6       2.9176      2.00000
      7       3.8563      2.00000
      8       5.2086      2.00000
      9       5.6492      2.00000
     10       6.3188      1.66560
     11       6.5590      0.03865
     12       7.4090     -0.00000
     13       8.1972     -0.00000
     14       9.2934     -0.00000
     15       9.8282     -0.00000
     16       9.9953     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7502      2.00000
      2      -3.2659      2.00000
      3      -2.3216      2.00000
      4      -0.5795      2.00000
      5       2.0349      2.00000
      6       2.9336      2.00000
      7       3.4434      2.00000
      8       4.6745      2.00000
      9       5.6629      2.00000
     10       5.9078      2.00242
     11       6.9447     -0.00093
     12       7.5609     -0.00000
     13       8.6951     -0.00000
     14       9.4479     -0.00000
     15      10.0623     -0.00000
     16      10.3782     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2467      2.00000
      2      -2.9556      2.00000
      3      -2.6654      2.00000
      4      -1.2460      2.00000
      5       1.9812      2.00000
      6       3.0610      2.00000
      7       3.2769      2.00000
      8       3.8647      2.00000
      9       4.9995      2.00000
     10       5.4216      2.00000
     11       7.7043     -0.00000
     12       8.1086     -0.00000
     13       8.9490     -0.00000
     14       9.7603     -0.00000
     15       9.8393     -0.00000
     16      10.5579     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6019      2.00000
      2      -3.6019      2.00000
      3      -2.0161      2.00000
      4      -2.0161      2.00000
      5       2.4712      2.00000
      6       2.4712      2.00000
      7       3.5377      2.00000
      8       3.5377      2.00000
      9       4.9327      2.00000
     10       4.9327      2.00000
     11       8.2759     -0.00000
     12       8.2759     -0.00000
     13       9.0565     -0.00000
     14       9.0565     -0.00000
     15      10.5142     -0.00000
     16      10.5142     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7768      2.00000
      2      -3.3294      2.00000
      3      -2.7488      2.00000
      4      -0.8421      2.00000
      5       2.9732      2.00000
      6       4.2323      2.00000
      7       4.5941      2.00000
      8       5.0350      2.00000
      9       5.2845      2.00000
     10       6.6915     -0.06139
     11       6.7844     -0.02227
     12       6.8808     -0.00398
     13       7.4584     -0.00000
     14       8.1980     -0.00000
     15       8.3856     -0.00000
     16       9.6993     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6765      2.00000
      2      -3.2239      2.00000
      3      -2.7363      2.00000
      4      -0.8376      2.00000
      5       2.9433      2.00000
      6       3.0032      2.00000
      7       4.1256      2.00000
      8       5.0345      2.00000
      9       5.5216      2.00000
     10       6.1980      2.05752
     11       6.5080      0.24824
     12       7.5404     -0.00000
     13       8.2274     -0.00000
     14       8.3985     -0.00000
     15       9.5441     -0.00000
     16       9.7292     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3852      2.00000
      2      -2.9278      2.00000
      3      -2.7446      2.00000
      4      -0.9049      2.00000
      5       1.9342      2.00000
      6       2.6459      2.00000
      7       3.4359      2.00000
      8       3.9537      2.00000
      9       5.1109      2.00000
     10       5.5481      2.00000
     11       7.7721     -0.00000
     12       8.0253     -0.00000
     13       9.3085     -0.00000
     14       9.5623     -0.00000
     15       9.9690     -0.00000
     16      10.2949     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9377      2.00000
      2      -2.9846      2.00000
      3      -2.4003      2.00000
      4      -1.2259      2.00000
      5       1.4580      2.00000
      6       2.3260      2.00000
      7       2.5592      2.00000
      8       3.5468      2.00000
      9       4.5586      2.00000
     10       5.3162      2.00000
     11       8.1534     -0.00000
     12       8.9689     -0.00000
     13       9.5096     -0.00000
     14       9.9704     -0.00000
     15      10.5153     -0.00000
     16      10.9498     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4176      2.00000
      2      -3.4176      2.00000
      3      -1.7959      2.00000
      4      -1.7959      2.00000
      5       1.6572      2.00000
      6       1.6572      2.00000
      7       2.8515      2.00000
      8       2.8515      2.00000
      9       4.8911      2.00000
     10       4.8911      2.00000
     11       8.6159     -0.00000
     12       8.6159     -0.00000
     13      10.0094     -0.00000
     14      10.0094     -0.00000
     15      10.7871     -0.00000
     16      10.7871     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4499      2.00000
      2      -3.2266      2.00000
      3      -3.2004      2.00000
      4      -1.0902      2.00000
      5       3.2475      2.00000
      6       4.6298      2.00000
      7       4.6574      2.00000
      8       5.4375      2.00000
      9       5.5399      2.00000
     10       5.7956      2.00014
     11       6.1667      2.07066
     12       7.0104     -0.00016
     13       7.2902     -0.00000
     14       7.8014     -0.00000
     15       8.0939     -0.00000
     16       9.8824     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3560      2.00000
      2      -3.1829      2.00000
      3      -3.0955      2.00000
      4      -1.0657      2.00000
      5       3.0353      2.00000
      6       3.4770      2.00000
      7       4.3411      2.00000
      8       4.4692      2.00000
      9       5.2261      2.00000
     10       6.1055      2.05513
     11       7.0447     -0.00006
     12       7.0654     -0.00003
     13       7.8140     -0.00000
     14       8.5401     -0.00000
     15       9.2905     -0.00000
     16       9.8574     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0884      2.00000
      2      -3.0937      2.00000
      3      -2.7890      2.00000
      4      -1.0624      2.00000
      5       2.0932      2.00000
      6       2.6271      2.00000
      7       3.0642      2.00000
      8       4.2460      2.00000
      9       4.6874      2.00000
     10       5.3404      2.00000
     11       7.4479     -0.00000
     12       8.9044     -0.00000
     13       9.1488     -0.00000
     14       9.7464     -0.00000
     15       9.8793     -0.00000
     16      10.2386     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6996      2.00000
      2      -3.0893      2.00000
      3      -2.3127      2.00000
      4      -1.2676      2.00000
      5       1.3868      2.00000
      6       1.8907      2.00000
      7       2.4131      2.00000
      8       3.4490      2.00000
      9       4.6524      2.00000
     10       5.2399      2.00000
     11       7.9230     -0.00000
     12       8.9730     -0.00000
     13       9.7306     -0.00000
     14      10.1048     -0.00000
     15      10.6931     -0.00000
     16      10.8115     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3085      2.00000
      2      -3.3085      2.00000
      3      -1.7476      2.00000
      4      -1.7476      2.00000
      5       1.3350      2.00000
      6       1.3350      2.00000
      7       2.6702      2.00000
      8       2.6702      2.00000
      9       4.9948      2.00000
     10       4.9948      2.00000
     11       8.4719     -0.00000
     12       8.4719     -0.00000
     13       9.7488     -0.00000
     14       9.7488     -0.00000
     15      11.2800     -0.00000
     16      11.2800     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6748      2.00000
      2      -3.4961      2.00000
      3      -2.8599      2.00000
      4      -0.6376      2.00000
      5       3.4381      2.00000
      6       4.3468      2.00000
      7       4.5961      2.00000
      8       4.9882      2.00000
      9       5.1549      2.00000
     10       6.1376      2.06736
     11       6.4337      0.76715
     12       6.5949     -0.03692
     13       7.0634     -0.00003
     14       8.5305     -0.00000
     15       8.6458     -0.00000
     16      10.4224     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5759      2.00000
      2      -3.3906      2.00000
      3      -2.8344      2.00000
      4      -0.6638      2.00000
      5       2.8828      2.00000
      6       3.5757      2.00000
      7       4.5765      2.00000
      8       4.7176      2.00000
      9       4.8042      2.00000
     10       6.2191      2.03371
     11       6.5416      0.09591
     12       6.9395     -0.00106
     13       8.0840     -0.00000
     14       8.3982     -0.00000
     15       9.7690     -0.00000
     16      10.2842     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2894      2.00000
      2      -3.0925      2.00000
      3      -2.8006      2.00000
      4      -0.8330      2.00000
      5       1.9501      2.00000
      6       2.8491      2.00000
      7       3.4099      2.00000
      8       4.5664      2.00000
      9       4.7452      2.00000
     10       5.5017      2.00000
     11       6.8414     -0.00864
     12       8.2506     -0.00000
     13       9.3585     -0.00000
     14       9.5457     -0.00000
     15       9.9621     -0.00000
     16      10.3137     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8543      2.00000
      2      -2.9969      2.00000
      3      -2.5346      2.00000
      4      -1.2824      2.00000
      5       1.4531      2.00000
      6       2.2889      2.00000
      7       2.6934      2.00000
      8       3.9467      2.00000
      9       4.8952      2.00000
     10       5.1906      2.00000
     11       7.3625     -0.00000
     12       8.6257     -0.00000
     13       9.6300     -0.00000
     14       9.7669     -0.00000
     15      10.0952     -0.00000
     16      10.9927     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3640      2.00000
      2      -3.3640      2.00000
      3      -1.9177      2.00000
      4      -1.9177      2.00000
      5       1.5902      2.00000
      6       1.5902      2.00000
      7       3.1287      2.00000
      8       3.1287      2.00000
      9       5.1122      2.00000
     10       5.1122      2.00000
     11       7.9712     -0.00000
     12       7.9712     -0.00000
     13       9.6080     -0.00000
     14       9.6080     -0.00000
     15      10.8114     -0.00000
     16      10.8114     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0799      2.00000
      2      -3.8651      2.00000
      3      -2.0625      2.00000
      4       0.0883      2.00000
      5       3.3803      2.00000
      6       3.8507      2.00000
      7       4.2650      2.00000
      8       4.7427      2.00000
      9       4.8398      2.00000
     10       5.5929      2.00000
     11       6.5621      0.02990
     12       7.6253     -0.00000
     13       7.6848     -0.00000
     14       8.9676     -0.00000
     15       9.6298     -0.00000
     16      10.5774     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9739      2.00000
      2      -3.7546      2.00000
      3      -2.1146      2.00000
      4      -0.0779      2.00000
      5       2.7024      2.00000
      6       3.5891      2.00000
      7       4.2443      2.00000
      8       4.8834      2.00000
      9       5.0483      2.00000
     10       6.1420      2.06848
     11       6.5273      0.15396
     12       6.7163     -0.05057
     13       8.4111     -0.00000
     14       9.1461     -0.00000
     15       9.6003     -0.00000
     16      10.7000     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6617      2.00000
      2      -3.4298      2.00000
      3      -2.3425      2.00000
      4      -0.5986      2.00000
      5       2.0374      2.00000
      6       3.2687      2.00000
      7       4.3188      2.00000
      8       4.3656      2.00000
      9       5.0828      2.00000
     10       6.1606      2.07092
     11       6.3682      1.31276
     12       7.4395     -0.00000
     13       8.6295     -0.00000
     14       9.0929     -0.00000
     15      10.0815     -0.00000
     16      10.4534     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1645      2.00000
      2      -2.9998      2.00000
      3      -2.7402      2.00000
      4      -1.3606      2.00000
      5       1.9114      2.00000
      6       3.2159      2.00000
      7       3.4789      2.00000
      8       4.5131      2.00000
      9       5.1284      2.00000
     10       5.4059      2.00000
     11       6.8534     -0.00690
     12       8.0141     -0.00000
     13       8.4960     -0.00000
     14       9.4820     -0.00000
     15       9.7525     -0.00000
     16      10.4514     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5353      2.00000
      2      -3.5353      2.00000
      3      -2.1598      2.00000
      4      -2.1598      2.00000
      5       2.3554      2.00000
      6       2.3554      2.00000
      7       4.0554      2.00000
      8       4.0554      2.00000
      9       5.1649      2.00000
     10       5.1649      2.00000
     11       7.4310     -0.00000
     12       7.4310     -0.00000
     13       9.0901     -0.00000
     14       9.0901     -0.00000
     15      10.0847     -0.00000
     16      10.0847     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3704      2.00000
      2      -4.1021      2.00000
      3      -1.2655      2.00000
      4       0.6424      2.00000
      5       3.2711      2.00000
      6       3.4980      2.00000
      7       3.7979      2.00000
      8       4.4648      2.00000
      9       5.0306      2.00000
     10       5.0538      2.00000
     11       6.8470     -0.00779
     12       8.3860     -0.00000
     13       8.5422     -0.00000
     14       8.7620     -0.00000
     15      10.0646     -0.00000
     16      10.5398     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2      -3.9893      2.00000
      3      -1.4630      2.00000
      4       0.2996      2.00000
      5       2.8244      2.00000
      6       3.7102      2.00000
      7       4.1343      2.00000
      8       4.2190      2.00000
      9       5.1734      2.00000
     10       5.7313      2.00002
     11       6.8118     -0.01453
     12       7.3942     -0.00000
     13       8.6831     -0.00000
     14       9.2950     -0.00000
     15       9.7793     -0.00000
     16      10.3353     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9343      2.00000
      2      -3.6549      2.00000
      3      -2.0418      2.00000
      4      -0.4991      2.00000
      5       2.5703      2.00000
      6       3.9971      2.00000
      7       4.2116      2.00000
      8       4.7052      2.00000
      9       5.3437      2.00000
     10       5.9796      2.01022
     11       6.7347     -0.04209
     12       6.8296     -0.01071
     13       8.6485     -0.00000
     14       8.7665     -0.00000
     15       9.2309     -0.00000
     16      10.4828     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4046      2.00000
      2      -3.1513      2.00000
      3      -2.8036      2.00000
      4      -1.4404      2.00000
      5       2.8074      2.00000
      6       4.2998      2.00000
      7       4.4214      2.00000
      8       4.6609      2.00000
      9       5.2817      2.00000
     10       5.8795      2.00126
     11       6.4314      0.78650
     12       7.3048     -0.00000
     13       7.7583     -0.00000
     14       8.5481     -0.00000
     15       8.8029     -0.00000
     16       9.9356     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7028      2.00000
      2      -3.7028      2.00000
      3      -2.3292      2.00000
      4      -2.3292      2.00000
      5       3.4470      2.00000
      6       3.4470      2.00000
      7       4.8230      2.00000
      8       4.8230      2.00000
      9       5.4961      2.00000
     10       5.4961      2.00000
     11       6.7573     -0.03228
     12       6.7573     -0.03228
     13       8.0231     -0.00000
     14       8.0231     -0.00000
     15       9.2196     -0.00000
     16       9.2196     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.820 -67.394   0.027  -0.018  -0.000   0.044  -0.028  -0.000
-67.394 116.485  -0.045   0.029   0.000  -0.072   0.047   0.000
  0.027  -0.045   9.193   0.001   0.000  14.641   0.002   0.000
 -0.018   0.029   0.001   9.196  -0.000   0.002  14.646  -0.000
 -0.000   0.000   0.000  -0.000   9.194   0.000  -0.000  14.643
  0.044  -0.072  14.641   0.002   0.000  23.325   0.003   0.000
 -0.028   0.047   0.002  14.646  -0.000   0.003  23.334  -0.000
 -0.000   0.000   0.000  -0.000  14.643   0.000  -0.000  23.328
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.006   0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.009  -0.084   0.062   0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.029   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.084   0.043   2.623  -0.066   0.000  -0.635   0.011  -0.000  -0.000   0.003  -0.030   0.000  -0.005
  0.062  -0.029  -0.066   2.518   0.000   0.011  -0.628   0.000   0.000   0.056  -0.121   0.000   0.007
  0.000   0.000   0.000   0.000   2.663   0.000   0.000  -0.670   0.100   0.000   0.000   0.016   0.000
  0.011  -0.011  -0.635   0.011   0.000   0.186  -0.002   0.000   0.000  -0.000   0.007   0.000   0.001
 -0.010   0.008   0.011  -0.628   0.000  -0.002   0.184  -0.000   0.000  -0.014   0.030  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.670   0.000   0.000   0.201  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.100   0.000  -0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.003   0.056   0.000  -0.000  -0.014   0.000   0.000   0.008  -0.003  -0.000   0.001
  0.002  -0.001  -0.030  -0.121   0.000   0.007   0.030  -0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.016   0.000  -0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.005   0.007   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1091: real time    0.1094
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48089    -7.48089    -7.48089
  Ewald    -193.11944  -210.28846  -232.77340    -0.00000     0.26132     0.00000
  Hartree    18.34640    12.94791    -0.57758    -0.00000     0.91696    -0.00000
  E(xc)     -79.77549   -79.81179   -80.04151     0.00000     0.00643     0.00000
  Local    -133.63117  -112.31691   -75.99292     0.00000    -1.88844    -0.00000
  n-local   331.16030   330.98034   331.59268     0.40837     0.13524    -0.56699
  augment   -68.55495   -68.78778   -68.87784    -0.00000    -0.13105    -0.00000
  Kinetic   133.00200   134.78231   134.08315     0.72662     0.62371    -0.40720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05323     0.02474    -0.06831     0.00000    -0.07583     0.00000
  in kB      -0.66906     0.31097    -0.85853     0.00000    -0.95311     0.00000
  external pressure =       -0.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.47
      direct lattice vectors                 reciprocal lattice vectors
     4.412897201  0.000000000  0.000000000     0.226608497  0.000000000  0.000000000
     0.000000000  4.522360512 -0.008378380     0.000000000  0.221039621 -0.045253142
     0.000000000  1.307184614  6.384961996     0.000000000  0.000290049  0.156558622

  length of vectors
     4.412897201  4.522368274  6.517397587     0.226608497  0.225624380  0.156558891


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.547E-13 0.890E+01 -.205E+02   -.593E-14 -.125E+02 0.229E+02   0.000E+00 0.363E+01 -.246E+01   -.112E-15 -.212E-03 0.614E-03
   -.380E-13 -.389E+01 -.230E+02   0.389E-14 0.684E+01 0.280E+02   0.694E-17 -.292E+01 -.498E+01   -.452E-15 -.630E-03 0.102E-03
   -.544E-13 0.389E+01 0.230E+02   -.276E-14 -.684E+01 -.280E+02   -.694E-17 0.292E+01 0.498E+01   -.102E-15 0.630E-03 -.102E-03
   -.334E-13 -.890E+01 0.205E+02   0.483E-14 0.125E+02 -.229E+02   0.000E+00 -.363E+01 0.246E+01   -.469E-18 0.212E-03 -.614E-03
 -----------------------------------------------------------------------------------------------
   -.181E-12 0.358E-05 0.190E-04   0.311E-16 0.178E-14 0.355E-14   0.000E+00 0.000E+00 -.444E-15   -.666E-15 -.630E-10 -.323E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30967      3.87709      4.36185         0.000000     -0.023236     -0.014883
      1.10322      1.28327      4.86986         0.000000      0.019112     -0.037468
      3.30967      4.54627      1.50672         0.000000     -0.019112      0.037468
      1.10322      1.95245      2.01474         0.000000      0.023236      0.014883
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000004      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.10896979 eV

  energy  without entropy=      -16.11330449  energy(sigma->0) =      -16.11041469
 
 d Force = 0.1498007E-03[-0.160E-04, 0.316E-03]  d Energy = 0.1225320E-02-0.108E-02
 d Force = 0.1490552E+00[ 0.148E+00, 0.150E+00]  d Ewald  =-0.8128254E-01 0.230E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.001225  1 .order   -0.001229   -0.002371   -0.000087
  (g-gl).g = 0.237E-02      g.g   = 0.237E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.314E-03   g(Stress)= 0.206E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.03815  (harmonic =   1.03815) maximal distance =0.00224050
 next E    =   -16.108975   (d E  =  -0.00123)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.6080: real time    4.6618


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0097
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9377: real time    0.9421
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9524: real time    0.9635

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.4679477E-05  (-0.1167313E-04)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038935 magnetization 

 Broyden mixing:
  rms(total) = 0.56764E-03    rms(broyden)= 0.56762E-03
  rms(prec ) = 0.11496E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48072473
  Ewald energy   TEWEN  =      -636.17761739
  -Hartree energ DENC   =       -30.71395222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89039111
  PAW double counting   =      1127.60252805     -911.97047016
  entropy T*S    EENTRO =         0.00434115
  eigenvalues    EBANDS =        26.71452881
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10897405 eV

  energy without entropy =      -16.11331520  energy(sigma->0) =      -16.11042110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5930: real time    0.5976
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6067: real time    0.6208

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8416124E-06  (-0.4145186E-06)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038935 magnetization 

 Broyden mixing:
  rms(total) = 0.32824E-03    rms(broyden)= 0.32824E-03
  rms(prec ) = 0.69612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9543
  1.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48072473
  Ewald energy   TEWEN  =      -636.17761739
  -Hartree energ DENC   =       -30.71524207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89039108
  PAW double counting   =      1127.58062408     -911.94854248
  entropy T*S    EENTRO =         0.00434095
  eigenvalues    EBANDS =        26.71579596
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10897321 eV

  energy without entropy =      -16.11331416  energy(sigma->0) =      -16.11042019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6026: real time    0.6048
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6164: real time    0.6274

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.7109289E-06  (-0.1417481E-06)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038801 magnetization 

 Broyden mixing:
  rms(total) = 0.64526E-04    rms(broyden)= 0.64526E-04
  rms(prec ) = 0.92438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7615
  1.3023  2.2207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48072473
  Ewald energy   TEWEN  =      -636.17761739
  -Hartree energ DENC   =       -30.71712705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89039524
  PAW double counting   =      1127.54921101     -911.91708879
  entropy T*S    EENTRO =         0.00434090
  eigenvalues    EBANDS =        26.71764524
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10897250 eV

  energy without entropy =      -16.11331340  energy(sigma->0) =      -16.11041946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5867: real time    0.5894
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6007: real time    0.6139

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6315304E-08  (-0.1414517E-07)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038789 magnetization 

 Broyden mixing:
  rms(total) = 0.35893E-04    rms(broyden)= 0.35893E-04
  rms(prec ) = 0.55756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7574
  0.9856  2.1433  2.1433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48072473
  Ewald energy   TEWEN  =      -636.17761739
  -Hartree energ DENC   =       -30.71713315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89039392
  PAW double counting   =      1127.55122761     -911.91909505
  entropy T*S    EENTRO =         0.00434113
  eigenvalues    EBANDS =        26.71763944
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10897250 eV

  energy without entropy =      -16.11331364  energy(sigma->0) =      -16.11041955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5800: real time    0.5816
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5847: real time    0.5949

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1928242E-08  (-0.2449189E-08)
 number of electron      20.0000012 magnetization 
 augmentation part       -3.2038789 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48072473
  Ewald energy   TEWEN  =      -636.17761739
  -Hartree energ DENC   =       -30.71723626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89039013
  PAW double counting   =      1127.55801421     -911.92587173
  entropy T*S    EENTRO =         0.00434118
  eigenvalues    EBANDS =        26.71772879
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10897250 eV

  energy without entropy =      -16.11331369  energy(sigma->0) =      -16.11041956


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4226       2 -86.5471       3 -86.5471       4 -86.4226
 
 
 
 E-fermi :   6.4059     XC(G=0):  -9.3103     alpha+bet :-11.2334


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7795      2.00000
      2      -3.4139      2.00000
      3      -0.8242      2.00000
      4       0.0609      2.00000
      5       2.2237      2.00000
      6       3.0230      2.00000
      7       3.6883      2.00000
      8       4.2933      2.00000
      9       5.0345      2.00000
     10       6.3367      1.54848
     11       8.4832     -0.00000
     12       9.1318     -0.00000
     13       9.2841     -0.00000
     14       9.4334     -0.00000
     15       9.5453     -0.00000
     16       9.9920     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6664      2.00000
      2      -3.3051      2.00000
      3      -1.2214      2.00000
      4       0.0044      2.00000
      5       2.0894      2.00000
      6       3.1962      2.00000
      7       3.7347      2.00000
      8       4.5158      2.00000
      9       5.1248      2.00000
     10       5.9230      2.00336
     11       8.5630     -0.00000
     12       8.9967     -0.00000
     13       9.2053     -0.00000
     14       9.4795     -0.00000
     15       9.5210     -0.00000
     16       9.7391     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3296      2.00000
      2      -2.9849      2.00000
      3      -2.1078      2.00000
      4      -0.3126      2.00000
      5       1.9624      2.00000
      6       3.5520      2.00000
      7       4.0090      2.00000
      8       4.9900      2.00000
      9       5.1128      2.00000
     10       5.3575      2.00000
     11       7.8030     -0.00000
     12       7.9934     -0.00000
     13       9.0517     -0.00000
     14       9.1478     -0.00000
     15       9.7960     -0.00000
     16       9.9545     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7771      2.00000
      2      -3.1201      2.00000
      3      -2.4426      2.00000
      4      -0.9808      2.00000
      5       2.2362      2.00000
      6       3.5626      2.00000
      7       4.5517      2.00000
      8       4.6049      2.00000
      9       5.5144      2.00000
     10       5.5872      2.00000
     11       6.8826     -0.00384
     12       7.1711     -0.00000
     13       8.2471     -0.00000
     14       8.3236     -0.00000
     15       9.9616     -0.00000
     16      10.0850     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0268      2.00000
      2      -4.0268      2.00000
      3      -1.7569      2.00000
      4      -1.7569      2.00000
      5       2.8547      2.00000
      6       2.8547      2.00000
      7       5.0483      2.00000
      8       5.0483      2.00000
      9       5.3468      2.00000
     10       5.3468      2.00000
     11       6.8839     -0.00373
     12       6.8839     -0.00373
     13       7.7592     -0.00000
     14       7.7592     -0.00000
     15      10.0951     -0.00000
     16      10.0951     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6796      2.00000
      2      -3.3399      2.00000
      3      -1.1931      2.00000
      4       0.0055      2.00000
      5       2.0456      2.00000
      6       3.1415      2.00000
      7       3.7911      2.00000
      8       4.8258      2.00000
      9       5.1312      2.00000
     10       6.1401      2.06801
     11       8.3498     -0.00000
     12       8.8408     -0.00000
     13       8.9258     -0.00000
     14       9.1091     -0.00000
     15       9.6381     -0.00000
     16       9.7879     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5675      2.00000
      2      -3.2321      2.00000
      3      -1.4518      2.00000
      4      -0.0972      2.00000
      5       2.0127      2.00000
      6       2.8983      2.00000
      7       4.2412      2.00000
      8       4.3854      2.00000
      9       5.7099      2.00001
     10       5.8308      2.00037
     11       7.6066     -0.00000
     12       8.6902     -0.00000
     13       8.8741     -0.00000
     14       9.5075     -0.00000
     15       9.6366     -0.00000
     16       9.9509     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2340      2.00000
      2      -2.9154      2.00000
      3      -2.1614      2.00000
      4      -0.4128      2.00000
      5       2.0588      2.00000
      6       2.7712      2.00000
      7       4.1793      2.00000
      8       4.7190      2.00000
      9       5.3515      2.00000
     10       5.8154      2.00024
     11       6.9705     -0.00049
     12       8.1799     -0.00000
     13       8.6425     -0.00000
     14       9.5066     -0.00000
     15       9.8712     -0.00000
     16      10.3644     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6888      2.00000
      2      -3.0824      2.00000
      3      -2.3877      2.00000
      4      -1.0011      2.00000
      5       2.3274      2.00000
      6       3.0284      2.00000
      7       3.9374      2.00000
      8       4.5198      2.00000
      9       4.9090      2.00000
     10       5.7056      2.00001
     11       6.9740     -0.00044
     12       8.0350     -0.00000
     13       8.3359     -0.00000
     14       9.0208     -0.00000
     15       9.8879     -0.00000
     16      10.1560     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9545      2.00000
      2      -3.9545      2.00000
      3      -1.7239      2.00000
      4      -1.7239      2.00000
      5       2.8703      2.00000
      6       2.8703      2.00000
      7       3.9469      2.00000
      8       3.9469      2.00000
      9       5.2491      2.00000
     10       5.2491      2.00000
     11       7.4862     -0.00000
     12       7.4862     -0.00000
     13       8.6298     -0.00000
     14       8.6298     -0.00000
     15       9.8756     -0.00000
     16       9.8756     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3899      2.00000
      2      -3.1408      2.00000
      3      -1.9699      2.00000
      4      -0.3441      2.00000
      5       2.0198      2.00000
      6       3.4852      2.00000
      7       4.1722      2.00000
      8       5.3923      2.00000
      9       5.4950      2.00000
     10       5.7955      2.00014
     11       7.5949     -0.00000
     12       7.8028     -0.00000
     13       8.3761     -0.00000
     14       9.0219     -0.00000
     15       9.1410     -0.00000
     16       9.7593     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2809      2.00000
      2      -3.0359      2.00000
      3      -2.0509      2.00000
      4      -0.4265      2.00000
      5       2.0994      2.00000
      6       2.7330      2.00000
      7       4.3587      2.00000
      8       5.0902      2.00000
      9       5.4146      2.00000
     10       6.0992      2.05225
     11       6.9344     -0.00120
     12       7.9751     -0.00000
     13       8.2732     -0.00000
     14       9.1726     -0.00000
     15       9.5518     -0.00000
     16      10.3029     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9583      2.00000
      2      -2.7284      2.00000
      3      -2.3819      2.00000
      4      -0.6740      2.00000
      5       2.1680      2.00000
      6       2.3580      2.00000
      7       3.6050      2.00000
      8       4.4610      2.00000
      9       5.0450      2.00000
     10       6.0827      2.04464
     11       7.0436     -0.00006
     12       7.8066     -0.00000
     13       8.5008     -0.00000
     14       9.5418     -0.00000
     15      10.4502     -0.00000
     16      10.9204     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4383      2.00000
      2      -3.0133      2.00000
      3      -2.2448      2.00000
      4      -1.0823      2.00000
      5       2.1042      2.00000
      6       2.6553      2.00000
      7       3.3658      2.00000
      8       3.6861      2.00000
      9       4.2311      2.00000
     10       5.2283      2.00000
     11       7.9055     -0.00000
     12       8.1538     -0.00000
     13       8.7614     -0.00000
     14       9.8471     -0.00000
     15      10.3170     -0.00000
     16      11.1880     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7599      2.00000
      2      -3.7599      2.00000
      3      -1.6514      2.00000
      4      -1.6514      2.00000
      5       2.4655      2.00000
      6       2.4655      2.00000
      7       3.3645      2.00000
      8       3.3645      2.00000
      9       4.3568      2.00000
     10       4.3568      2.00000
     11       8.3546     -0.00000
     12       8.3546     -0.00000
     13       9.2232     -0.00000
     14       9.2232     -0.00000
     15      10.7121     -0.00000
     16      10.7121     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9621      2.00000
      2      -3.0785      2.00000
      3      -2.5503      2.00000
      4      -0.8867      2.00000
      5       2.3741      2.00000
      6       3.9951      2.00000
      7       4.5981      2.00000
      8       4.7915      2.00000
      9       5.6350      2.00000
     10       6.5550      0.05066
     11       6.7716     -0.02672
     12       6.9051     -0.00236
     13       8.2481     -0.00000
     14       8.3337     -0.00000
     15       8.5020     -0.00000
     16       9.6849     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8590      2.00000
      2      -3.0003      2.00000
      3      -2.5235      2.00000
      4      -0.8923      2.00000
      5       2.4766      2.00000
      6       2.9320      2.00000
      7       4.4974      2.00000
      8       4.5874      2.00000
      9       5.1971      2.00000
     10       6.1250      2.06322
     11       6.8630     -0.00572
     12       7.8182     -0.00000
     13       8.1839     -0.00000
     14       8.4737     -0.00000
     15       9.4241     -0.00000
     16      10.0684     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5575      2.00000
      2      -2.8657      2.00000
      3      -2.4223      2.00000
      4      -0.9655      2.00000
      5       1.9996      2.00000
      6       2.7613      2.00000
      7       3.3380      2.00000
      8       3.8226      2.00000
      9       4.5053      2.00000
     10       5.5433      2.00000
     11       7.3872     -0.00000
     12       7.9771     -0.00000
     13       8.8381     -0.00000
     14       9.8138     -0.00000
     15      10.1229     -0.00000
     16      11.2094     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0879      2.00000
      2      -3.0359      2.00000
      3      -2.0843      2.00000
      4      -1.1969      2.00000
      5       1.6317      2.00000
      6       2.4592      2.00000
      7       2.9361      2.00000
      8       3.4015      2.00000
      9       3.8852      2.00000
     10       4.7411      2.00000
     11       7.2547     -0.00000
     12       8.2418     -0.00000
     13       9.5001     -0.00000
     14      11.0312     -0.00000
     15      11.2230     -0.00000
     16      11.6015     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5254      2.00000
      2      -3.5254      2.00000
      3      -1.6044      2.00000
      4      -1.6044      2.00000
      5       1.8153      2.00000
      6       1.8153      2.00000
      7       3.1372      2.00000
      8       3.1372      2.00000
      9       4.0605      2.00000
     10       4.0605      2.00000
     11       7.6110     -0.00000
     12       7.6110     -0.00000
     13      10.6852     -0.00000
     14      10.6852     -0.00000
     15      11.7294     -0.00000
     16      11.7294     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6665      2.00000
      2      -3.3988      2.00000
      3      -2.4764      2.00000
      4      -1.1858      2.00000
      5       2.6931      2.00000
      6       4.1102      2.00000
      7       4.3549      2.00000
      8       5.3895      2.00000
      9       5.5334      2.00000
     10       5.7851      2.00010
     11       6.7324     -0.04314
     12       7.5539     -0.00000
     13       7.7230     -0.00000
     14       7.8981     -0.00000
     15       8.3267     -0.00000
     16       9.6529     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5687      2.00000
      2      -3.3283      2.00000
      3      -2.4236      2.00000
      4      -1.1552      2.00000
      5       2.7890      2.00000
      6       3.2107      2.00000
      7       4.1383      2.00000
      8       4.1880      2.00000
      9       5.2419      2.00000
     10       6.2778      1.87482
     11       6.8599     -0.00608
     12       7.5876     -0.00000
     13       7.9658     -0.00000
     14       8.7647     -0.00000
     15       9.4300     -0.00000
     16       9.6328     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2868      2.00000
      2      -3.1698      2.00000
      3      -2.2767      2.00000
      4      -1.1199      2.00000
      5       2.0706      2.00000
      6       2.8720      2.00000
      7       3.1637      2.00000
      8       3.9324      2.00000
      9       4.0649      2.00000
     10       5.1450      2.00000
     11       7.4011     -0.00000
     12       8.6585     -0.00000
     13       8.7464     -0.00000
     14       9.2854     -0.00000
     15      10.7561     -0.00000
     16      10.8759     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8647      2.00000
      2      -3.1313      2.00000
      3      -2.0111      2.00000
      4      -1.2407      2.00000
      5       1.4981      2.00000
      6       2.1106      2.00000
      7       2.9836      2.00000
      8       3.4904      2.00000
      9       3.6250      2.00000
     10       4.5991      2.00000
     11       7.0485     -0.00005
     12       7.9021     -0.00000
     13      10.5280     -0.00000
     14      10.6649     -0.00000
     15      11.5550     -0.00000
     16      11.9094      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4105      2.00000
      2      -3.4105      2.00000
      3      -1.6013      2.00000
      4      -1.6013      2.00000
      5       1.5833      2.00000
      6       1.5833      2.00000
      7       2.9269      2.00000
      8       2.9269      2.00000
      9       4.1423      2.00000
     10       4.1423      2.00000
     11       7.2584     -0.00000
     12       7.2584     -0.00000
     13      11.4733     -0.00000
     14      11.4733     -0.00000
     15      11.7434     -0.00000
     16      11.7434     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6876      2.00000
      2      -3.6982      2.00000
      3      -0.8537      2.00000
      4       0.3961      2.00000
      5       2.5036      2.00000
      6       3.1249      2.00000
      7       3.4767      2.00000
      8       4.4946      2.00000
      9       4.8072      2.00000
     10       6.2474      1.97617
     11       8.0200     -0.00000
     12       8.3062     -0.00000
     13       9.0405     -0.00000
     14       9.5290     -0.00000
     15      10.0252     -0.00000
     16      10.2575     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5750      2.00000
      2      -3.5875      2.00000
      3      -1.2137      2.00000
      4       0.2204      2.00000
      5       2.3896      2.00000
      6       3.3020      2.00000
      7       3.5474      2.00000
      8       4.6239      2.00000
      9       5.0027      2.00000
     10       6.0723      2.03991
     11       8.0564     -0.00000
     12       8.4194     -0.00000
     13       8.8471     -0.00000
     14       9.2317     -0.00000
     15       9.6843     -0.00000
     16       9.9979     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2398      2.00000
      2      -3.2610      2.00000
      3      -2.0566      2.00000
      4      -0.3313      2.00000
      5       2.3615      2.00000
      6       3.6906      2.00000
      7       3.8563      2.00000
      8       4.8746      2.00000
      9       5.3565      2.00000
     10       5.6185      2.00000
     11       7.6994     -0.00000
     12       7.9381     -0.00000
     13       8.3391     -0.00000
     14       8.7983     -0.00000
     15       9.6275     -0.00000
     16       9.7984     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6905      2.00000
      2      -3.0688      2.00000
      3      -2.6830      2.00000
      4      -1.1487      2.00000
      5       2.7018      2.00000
      6       3.9076      2.00000
      7       4.3864      2.00000
      8       4.7562      2.00000
      9       5.4315      2.00000
     10       5.8204      2.00028
     11       6.8012     -0.01726
     12       7.0626     -0.00004
     13       8.1912     -0.00000
     14       8.7161     -0.00000
     15       8.8134     -0.00000
     16       9.4493     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9470      2.00000
      2      -3.9470      2.00000
      3      -1.9869      2.00000
      4      -1.9869      2.00000
      5       3.3177      2.00000
      6       3.3177      2.00000
      7       4.9456      2.00000
      8       4.9456      2.00000
      9       5.4771      2.00000
     10       5.4771      2.00000
     11       6.6824     -0.06480
     12       6.6824     -0.06480
     13       8.1120     -0.00000
     14       8.1120     -0.00000
     15       9.1119     -0.00000
     16       9.1119     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6163      2.00000
      2      -3.5447      2.00000
      3      -1.1495      2.00000
      4       0.1773      2.00000
      5       2.1478      2.00000
      6       3.2157      2.00000
      7       3.6168      2.00000
      8       4.7901      2.00000
      9       4.9567      2.00000
     10       6.4318      0.78262
     11       8.1660     -0.00000
     12       8.5500     -0.00000
     13       9.1805     -0.00000
     14       9.2300     -0.00000
     15       9.6003     -0.00000
     16       9.6634     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5047      2.00000
      2      -3.4350      2.00000
      3      -1.4199      2.00000
      4       0.0642      2.00000
      5       2.1684      2.00000
      6       2.8125      2.00000
      7       3.9373      2.00000
      8       4.4743      2.00000
      9       5.7557      2.00004
     10       6.1313      2.06542
     11       7.7010     -0.00000
     12       8.2785     -0.00000
     13       8.8534     -0.00000
     14       9.3317     -0.00000
     15       9.7045     -0.00000
     16      10.0326     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1726      2.00000
      2      -3.1120      2.00000
      3      -2.1273      2.00000
      4      -0.3577      2.00000
      5       2.3009      2.00000
      6       2.6881      2.00000
      7       3.8110      2.00000
      8       5.1280      2.00000
      9       5.3831      2.00000
     10       5.9884      2.01193
     11       6.9112     -0.00206
     12       8.0832     -0.00000
     13       8.6034     -0.00000
     14       9.1362     -0.00000
     15      10.0416     -0.00000
     16      10.3726     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6307      2.00000
      2      -3.0480      2.00000
      3      -2.5569      2.00000
      4      -1.0763      2.00000
      5       2.6486      2.00000
      6       2.9604      2.00000
      7       4.0141      2.00000
      8       4.6518      2.00000
      9       4.9384      2.00000
     10       5.5363      2.00000
     11       6.7754     -0.02534
     12       8.2313     -0.00000
     13       8.4188     -0.00000
     14       9.0171     -0.00000
     15       9.9289     -0.00000
     16      10.1079     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9025      2.00000
      2      -3.9025      2.00000
      3      -1.8689      2.00000
      4      -1.8689      2.00000
      5       3.0989      2.00000
      6       3.0989      2.00000
      7       4.0941      2.00000
      8       4.0941      2.00000
      9       4.9953      2.00000
     10       4.9953      2.00000
     11       7.3419     -0.00000
     12       7.3419     -0.00000
     13       9.2058     -0.00000
     14       9.2058     -0.00000
     15       9.5631     -0.00000
     16       9.5631     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3538      2.00000
      2      -3.2642      2.00000
      3      -1.8855      2.00000
      4      -0.3600      2.00000
      5       1.9845      2.00000
      6       3.5339      2.00000
      7       4.0920      2.00000
      8       5.2674      2.00000
      9       5.3895      2.00000
     10       6.4058      1.00140
     11       7.7425     -0.00000
     12       8.0348     -0.00000
     13       8.0860     -0.00000
     14       8.8417     -0.00000
     15       8.9182     -0.00000
     16      10.0969     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2453      2.00000
      2      -3.1572      2.00000
      3      -1.9861      2.00000
      4      -0.4036      2.00000
      5       2.0809      2.00000
      6       2.6579      2.00000
      7       4.1205      2.00000
      8       5.2129      2.00000
      9       5.9077      2.00241
     10       6.2261      2.02253
     11       6.7749     -0.02554
     12       7.8858     -0.00000
     13       8.2920     -0.00000
     14       9.4174     -0.00000
     15       9.5623     -0.00000
     16      10.2058     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9243      2.00000
      2      -2.8432      2.00000
      3      -2.3496      2.00000
      4      -0.6021      2.00000
      5       2.0168      2.00000
      6       2.4008      2.00000
      7       3.3314      2.00000
      8       4.8458      2.00000
      9       5.2342      2.00000
     10       5.8514      2.00063
     11       6.9597     -0.00064
     12       8.3854     -0.00000
     13       8.6078     -0.00000
     14       9.8234     -0.00000
     15      10.2370     -0.00000
     16      10.6054     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4076      2.00000
      2      -2.9951      2.00000
      3      -2.3358      2.00000
      4      -1.0603      2.00000
      5       2.0124      2.00000
      6       2.6913      2.00000
      7       3.2049      2.00000
      8       3.8415      2.00000
      9       4.3661      2.00000
     10       4.9719      2.00000
     11       7.9985     -0.00000
     12       8.7905     -0.00000
     13       9.5054     -0.00000
     14       9.7704     -0.00000
     15      10.2370     -0.00000
     16      10.7951     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7348      2.00000
      2      -3.7348      2.00000
      3      -1.7030      2.00000
      4      -1.7030      2.00000
      5       2.4437      2.00000
      6       2.4437      2.00000
      7       3.4776      2.00000
      8       3.4776      2.00000
      9       4.1746      2.00000
     10       4.1746      2.00000
     11       8.8663     -0.00000
     12       8.8663     -0.00000
     13       9.5080     -0.00000
     14       9.5080     -0.00000
     15      10.6390     -0.00000
     16      10.6390     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9412      2.00000
      2      -3.0562      2.00000
      3      -2.5909      2.00000
      4      -0.9545      2.00000
      5       2.2205      2.00000
      6       4.0306      2.00000
      7       4.7106      2.00000
      8       5.4084      2.00000
      9       5.5674      2.00000
     10       6.4953      0.32102
     11       6.8150     -0.01377
     12       7.0026     -0.00021
     13       7.8046     -0.00000
     14       8.1832     -0.00000
     15       8.2051     -0.00000
     16      10.4462     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8386      2.00000
      2      -2.9628      2.00000
      3      -2.5843      2.00000
      4      -0.9376      2.00000
      5       2.2991      2.00000
      6       2.9047      2.00000
      7       4.4135      2.00000
      8       5.1697      2.00000
      9       5.5406      2.00000
     10       6.1022      2.05364
     11       6.5224      0.17624
     12       7.4600     -0.00000
     13       8.4073     -0.00000
     14       8.6318     -0.00000
     15       9.3264     -0.00000
     16      10.4094     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5389      2.00000
      2      -2.7898      2.00000
      3      -2.5322      2.00000
      4      -0.9500      2.00000
      5       1.8671      2.00000
      6       2.5358      2.00000
      7       3.4018      2.00000
      8       3.9049      2.00000
      9       4.8494      2.00000
     10       5.4244      2.00000
     11       7.6661     -0.00000
     12       8.0467     -0.00000
     13       9.4770     -0.00000
     14       9.7012     -0.00000
     15      10.1344     -0.00000
     16      10.6510     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0725      2.00000
      2      -3.0112      2.00000
      3      -2.1361      2.00000
      4      -1.1508      2.00000
      5       1.4827      2.00000
      6       2.3448      2.00000
      7       2.8904      2.00000
      8       3.4401      2.00000
      9       3.8599      2.00000
     10       4.7573      2.00000
     11       8.0531     -0.00000
     12       9.1486     -0.00000
     13       9.6690     -0.00000
     14      10.1911     -0.00000
     15      10.8692     -0.00000
     16      11.3563     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5129      2.00000
      2      -3.5129      2.00000
      3      -1.6014      2.00000
      4      -1.6014      2.00000
      5       1.7274      2.00000
      6       1.7274      2.00000
      7       3.0463      2.00000
      8       3.0463      2.00000
      9       4.0592      2.00000
     10       4.0592      2.00000
     11       8.6017     -0.00000
     12       8.6017     -0.00000
     13      10.4687     -0.00000
     14      10.4687     -0.00000
     15      11.0858     -0.00000
     16      11.0858     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5970      2.00000
      2      -3.3339      2.00000
      3      -2.7879      2.00000
      4      -1.0748      2.00000
      5       2.6690      2.00000
      6       4.4394      2.00000
      7       4.7507      2.00000
      8       5.4544      2.00000
      9       5.5351      2.00000
     10       5.7575      2.00005
     11       6.4515      0.62539
     12       6.9735     -0.00045
     13       7.3766     -0.00000
     14       8.0347     -0.00000
     15       8.1575     -0.00000
     16      10.3955     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5003      2.00000
      2      -3.2651      2.00000
      3      -2.7205      2.00000
      4      -1.0528      2.00000
      5       2.6727      2.00000
      6       3.3483      2.00000
      7       4.2739      2.00000
      8       4.5969      2.00000
      9       5.1435      2.00000
     10       6.2064      2.04973
     11       6.8762     -0.00438
     12       7.1064     -0.00001
     13       8.0068     -0.00000
     14       8.5598     -0.00000
     15       9.3326     -0.00000
     16      10.2716     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2226      2.00000
      2      -3.1204      2.00000
      3      -2.5149      2.00000
      4      -1.0499      2.00000
      5       2.0140      2.00000
      6       2.7074      2.00000
      7       3.4674      2.00000
      8       3.5738      2.00000
      9       4.7392      2.00000
     10       5.0453      2.00000
     11       7.3117     -0.00000
     12       8.6787     -0.00000
     13       9.2735     -0.00000
     14       9.3848     -0.00000
     15      10.0510     -0.00000
     16      10.9463     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8101      2.00000
      2      -3.1046      2.00000
      3      -2.1438      2.00000
      4      -1.2299      2.00000
      5       1.4061      2.00000
      6       1.9766      2.00000
      7       2.8509      2.00000
      8       3.7091      2.00000
      9       3.7610      2.00000
     10       4.7340      2.00000
     11       7.4334     -0.00000
     12       8.5425     -0.00000
     13       9.9187     -0.00000
     14      10.6795     -0.00000
     15      10.9901     -0.00000
     16      11.2753     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3736      2.00000
      2      -3.3736      2.00000
      3      -1.6528      2.00000
      4      -1.6528      2.00000
      5       1.4299      2.00000
      6       1.4299      2.00000
      7       2.9770      2.00000
      8       2.9770      2.00000
      9       4.2677      2.00000
     10       4.2677      2.00000
     11       7.8679     -0.00000
     12       7.8679     -0.00000
     13      10.4932     -0.00000
     14      10.4932     -0.00000
     15      11.6161     -0.00000
     16      11.6161     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8244      2.00000
      2      -3.2286      2.00000
      3      -2.8557      2.00000
      4      -0.6152      2.00000
      5       2.9618      2.00000
      6       4.1458      2.00000
      7       4.3513      2.00000
      8       4.9967      2.00000
      9       5.4452      2.00000
     10       6.3944      1.09714
     11       6.4981      0.30454
     12       6.6138     -0.05749
     13       7.3116     -0.00000
     14       8.6622     -0.00000
     15       8.7294     -0.00000
     16      10.0854     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7227      2.00000
      2      -3.1270      2.00000
      3      -2.8323      2.00000
      4      -0.6565      2.00000
      5       2.8074      2.00000
      6       3.3359      2.00000
      7       4.3413      2.00000
      8       4.4331      2.00000
      9       5.0123      2.00000
     10       6.1728      2.06975
     11       6.8264     -0.01133
     12       7.4052     -0.00000
     13       8.0567     -0.00000
     14       8.3410     -0.00000
     15       9.2714     -0.00000
     16      10.5350     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4266      2.00000
      2      -2.8759      2.00000
      3      -2.7762      2.00000
      4      -0.8508      2.00000
      5       2.0137      2.00000
      6       3.2232      2.00000
      7       3.4683      2.00000
      8       3.5352      2.00000
      9       4.7232      2.00000
     10       5.5548      2.00000
     11       7.1665     -0.00000
     12       7.9806     -0.00000
     13       8.8432     -0.00000
     14       9.4277     -0.00000
     15      10.0078     -0.00000
     16      11.2604     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9706      2.00000
      2      -3.0115      2.00000
      3      -2.3465      2.00000
      4      -1.2575      2.00000
      5       1.5538      2.00000
      6       2.3013      2.00000
      7       3.0668      2.00000
      8       3.9087      2.00000
      9       4.2836      2.00000
     10       4.7625      2.00000
     11       7.2783     -0.00000
     12       7.9898     -0.00000
     13       9.3271     -0.00000
     14      10.4815     -0.00000
     15      10.8828     -0.00000
     16      11.2414     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4405      2.00000
      2      -3.4405      2.00000
      3      -1.7910      2.00000
      4      -1.7910      2.00000
      5       1.6484      2.00000
      6       1.6484      2.00000
      7       3.4605      2.00000
      8       3.4605      2.00000
      9       4.3855      2.00000
     10       4.3855      2.00000
     11       7.5322     -0.00000
     12       7.5322     -0.00000
     13      10.0735     -0.00000
     14      10.0735     -0.00000
     15      11.3009     -0.00000
     16      11.3009     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2527      2.00000
      2      -3.5031      2.00000
      3      -2.0891      2.00000
      4      -0.0110      2.00000
      5       2.7656      2.00000
      6       3.6333      2.00000
      7       4.0542      2.00000
      8       5.1057      2.00000
      9       5.1832      2.00000
     10       5.7467      2.00003
     11       7.2145     -0.00000
     12       7.5842     -0.00000
     13       7.6306     -0.00000
     14       8.8124     -0.00000
     15       9.5800     -0.00000
     16      10.1613     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1445      2.00000
      2      -3.3962      2.00000
      3      -2.1418      2.00000
      4      -0.1792      2.00000
      5       2.7438      2.00000
      6       2.9433      2.00000
      7       4.1650      2.00000
      8       4.8611      2.00000
      9       5.3450      2.00000
     10       6.0317      2.02372
     11       6.8114     -0.01461
     12       7.3710     -0.00000
     13       8.4075     -0.00000
     14       8.8249     -0.00000
     15       9.1494     -0.00000
     16      10.9061     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8252      2.00000
      2      -3.0838      2.00000
      3      -2.3862      2.00000
      4      -0.6404      2.00000
      5       2.1734      2.00000
      6       3.1516      2.00000
      7       3.6204      2.00000
      8       4.2835      2.00000
      9       5.1474      2.00000
     10       6.2527      1.96173
     11       6.7770     -0.02480
     12       7.6859     -0.00000
     13       8.3582     -0.00000
     14       8.6098     -0.00000
     15      10.3071     -0.00000
     16      11.1082     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3127      2.00000
      2      -2.9582      2.00000
      3      -2.5559      2.00000
      4      -1.2495      2.00000
      5       1.9864      2.00000
      6       3.1816      2.00000
      7       3.5096      2.00000
      8       3.8748      2.00000
      9       4.7286      2.00000
     10       5.3998      2.00000
     11       7.4735     -0.00000
     12       7.6704     -0.00000
     13       8.4290     -0.00000
     14       9.5113     -0.00000
     15       9.9889     -0.00000
     16      11.0737     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6523      2.00000
      2      -3.6523      2.00000
      3      -1.9267      2.00000
      4      -1.9267      2.00000
      5       2.3567      2.00000
      6       2.3567      2.00000
      7       4.0755      2.00000
      8       4.0755      2.00000
      9       4.5426      2.00000
     10       4.5426      2.00000
     11       7.7270     -0.00000
     12       7.7270     -0.00000
     13       9.0009     -0.00000
     14       9.0009     -0.00000
     15      10.4995     -0.00000
     16      10.4995     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5616      2.00000
      2      -3.6847      2.00000
      3      -1.2752      2.00000
      4       0.3742      2.00000
      5       2.5866      2.00000
      6       3.2693      2.00000
      7       3.6901      2.00000
      8       4.8598      2.00000
      9       4.9593      2.00000
     10       5.8402      2.00047
     11       7.5900     -0.00000
     12       8.1822     -0.00000
     13       8.7197     -0.00000
     14       8.7287     -0.00000
     15      10.1144     -0.00000
     16      10.3108     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4501      2.00000
      2      -3.5750      2.00000
      3      -1.4855      2.00000
      4       0.1215      2.00000
      5       2.5786      2.00000
      6       2.9715      2.00000
      7       4.1626      2.00000
      8       4.4132      2.00000
      9       5.5765      2.00000
     10       5.8360      2.00042
     11       7.3582     -0.00000
     12       7.7025     -0.00000
     13       8.5983     -0.00000
     14       9.2566     -0.00000
     15       9.5298     -0.00000
     16      10.4598     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1186      2.00000
      2      -3.2520      2.00000
      3      -2.1137      2.00000
      4      -0.4553      2.00000
      5       2.4988      2.00000
      6       2.9712      2.00000
      7       4.3822      2.00000
      8       4.7416      2.00000
      9       5.4158      2.00000
     10       5.8221      2.00029
     11       6.8021     -0.01699
     12       7.9648     -0.00000
     13       8.4072     -0.00000
     14       8.6055     -0.00000
     15       9.4440     -0.00000
     16      10.5353     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5778      2.00000
      2      -3.0225      2.00000
      3      -2.6782      2.00000
      4      -1.2101      2.00000
      5       2.6520      2.00000
      6       3.4383      2.00000
      7       4.0602      2.00000
      8       4.7898      2.00000
      9       5.0122      2.00000
     10       5.9052      2.00228
     11       6.7848     -0.02214
     12       8.1006     -0.00000
     13       8.2642     -0.00000
     14       8.3838     -0.00000
     15       8.6345     -0.00000
     16       9.9807     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8531      2.00000
      2      -3.8531      2.00000
      3      -2.0054      2.00000
      4      -2.0054      2.00000
      5       3.2240      2.00000
      6       3.2240      2.00000
      7       4.1251      2.00000
      8       4.1251      2.00000
      9       5.5342      2.00000
     10       5.5342      2.00000
     11       7.3337     -0.00000
     12       7.3337     -0.00000
     13       8.3201     -0.00000
     14       8.3201     -0.00000
     15       9.1297     -0.00000
     16       9.1297     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4891      2.00000
      2      -4.1524      2.00000
      3      -0.8687      2.00000
      4       0.7791      2.00000
      5       3.1578      2.00000
      6       3.3568      2.00000
      7       3.5629      2.00000
      8       4.3949      2.00000
      9       4.6858      2.00000
     10       5.3074      2.00000
     11       7.1586     -0.00000
     12       8.2902     -0.00000
     13       8.6732     -0.00000
     14       9.4876     -0.00000
     15      10.2992     -0.00000
     16      10.6870     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3779      2.00000
      2      -4.0388      2.00000
      3      -1.1879      2.00000
      4       0.4162      2.00000
      5       3.0996      2.00000
      6       3.3997      2.00000
      7       3.7151      2.00000
      8       4.6438      2.00000
      9       4.8787      2.00000
     10       5.4778      2.00000
     11       7.1141     -0.00001
     12       8.4174     -0.00000
     13       8.6672     -0.00000
     14       8.8216     -0.00000
     15       9.9564     -0.00000
     16      10.4612     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0471      2.00000
      2      -3.7018      2.00000
      3      -1.9610      2.00000
      4      -0.4478      2.00000
      5       3.2336      2.00000
      6       3.6767      2.00000
      7       4.0696      2.00000
      8       4.9079      2.00000
      9       5.3914      2.00000
     10       5.8148      2.00024
     11       6.8472     -0.00776
     12       7.5771     -0.00000
     13       7.7872     -0.00000
     14       8.8758     -0.00000
     15       9.6673     -0.00000
     16       9.7890     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5071      2.00000
      2      -3.1902      2.00000
      3      -2.8378      2.00000
      4      -1.4435      2.00000
      5       3.6678      2.00000
      6       4.1720      2.00000
      7       4.5311      2.00000
      8       4.9485      2.00000
      9       5.7281      2.00002
     10       5.8764      2.00117
     11       6.5770     -0.00578
     12       6.8011     -0.01728
     13       7.1532     -0.00000
     14       8.5381     -0.00000
     15       8.6900     -0.00000
     16       9.0332     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7827      2.00000
      2      -3.7827      2.00000
      3      -2.3601      2.00000
      4      -2.3601      2.00000
      5       4.2504      2.00000
      6       4.2504      2.00000
      7       4.8472      2.00000
      8       4.8472      2.00000
      9       5.5769      2.00000
     10       5.5769      2.00000
     11       6.5794     -0.01073
     12       6.5794     -0.01073
     13       7.6425     -0.00000
     14       7.6425     -0.00000
     15       8.5563     -0.00000
     16       8.5563     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4216      2.00000
      2      -4.0083      2.00000
      3      -1.1997      2.00000
      4       0.5407      2.00000
      5       2.9113      2.00000
      6       3.4426      2.00000
      7       3.6239      2.00000
      8       4.5441      2.00000
      9       4.7766      2.00000
     10       5.7184      2.00001
     11       7.2842     -0.00000
     12       8.4468     -0.00000
     13       8.9684     -0.00000
     14       9.0014     -0.00000
     15       9.8767     -0.00000
     16      10.1917     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3114      2.00000
      2      -3.8956      2.00000
      3      -1.4258      2.00000
      4       0.2782      2.00000
      5       2.7962      2.00000
      6       3.0909      2.00000
      7       3.9013      2.00000
      8       4.4233      2.00000
      9       5.5214      2.00000
     10       5.9066      2.00235
     11       7.1974     -0.00000
     12       7.5986     -0.00000
     13       8.8117     -0.00000
     14       9.2380     -0.00000
     15       9.8629     -0.00000
     16      10.3292     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9841      2.00000
      2      -3.5620      2.00000
      3      -2.0511      2.00000
      4      -0.4387      2.00000
      5       2.6446      2.00000
      6       3.3313      2.00000
      7       3.7888      2.00000
      8       5.0092      2.00000
      9       5.7605      2.00005
     10       6.0875      2.04686
     11       6.7014     -0.05731
     12       7.1825     -0.00000
     13       8.4037     -0.00000
     14       8.9118     -0.00000
     15       9.5478     -0.00000
     16      10.3428     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4520      2.00000
      2      -3.0847      2.00000
      3      -2.8126      2.00000
      4      -1.3573      2.00000
      5       2.9581      2.00000
      6       3.7021      2.00000
      7       4.0707      2.00000
      8       4.6527      2.00000
      9       5.4601      2.00000
     10       5.7395      2.00003
     11       6.7352     -0.04190
     12       7.3920     -0.00000
     13       8.0990     -0.00000
     14       8.5799     -0.00000
     15       8.9517     -0.00000
     16      10.1958     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7446      2.00000
      2      -3.7446      2.00000
      3      -2.2418      2.00000
      4      -2.2418      2.00000
      5       3.5915      2.00000
      6       3.5915      2.00000
      7       4.2460      2.00000
      8       4.2460      2.00000
      9       5.3555      2.00000
     10       5.3555      2.00000
     11       7.2406     -0.00000
     12       7.2406     -0.00000
     13       8.0422     -0.00000
     14       8.0422     -0.00000
     15       9.4927     -0.00000
     16       9.4927     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1716      2.00000
      2      -3.6999      2.00000
      3      -1.9540      2.00000
      4      -0.1219      2.00000
      5       2.8207      2.00000
      6       3.7499      2.00000
      7       4.0570      2.00000
      8       4.8802      2.00000
      9       4.9559      2.00000
     10       6.2583      1.94486
     11       7.2926     -0.00000
     12       7.8473     -0.00000
     13       7.8610     -0.00000
     14       8.9359     -0.00000
     15       9.2692     -0.00000
     16       9.9705     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0648      2.00000
      2      -3.5899      2.00000
      3      -2.0298      2.00000
      4      -0.2155      2.00000
      5       2.6999      2.00000
      6       2.9174      2.00000
      7       3.8560      2.00000
      8       5.2095      2.00000
      9       5.6492      2.00000
     10       6.3192      1.66287
     11       6.5591      0.03843
     12       7.4065     -0.00000
     13       8.1970     -0.00000
     14       9.2947     -0.00000
     15       9.8278     -0.00000
     16       9.9940     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7498      2.00000
      2      -3.2670      2.00000
      3      -2.3205      2.00000
      4      -0.5802      2.00000
      5       2.0349      2.00000
      6       2.9331      2.00000
      7       3.4432      2.00000
      8       4.6750      2.00000
      9       5.6626      2.00000
     10       5.9077      2.00241
     11       6.9454     -0.00092
     12       7.5586     -0.00000
     13       8.6952     -0.00000
     14       9.4472     -0.00000
     15      10.0617     -0.00000
     16      10.3788     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2462      2.00000
      2      -2.9549      2.00000
      3      -2.6662      2.00000
      4      -1.2468      2.00000
      5       1.9812      2.00000
      6       3.0605      2.00000
      7       3.2771      2.00000
      8       3.8648      2.00000
      9       4.9985      2.00000
     10       5.4215      2.00000
     11       7.7030     -0.00000
     12       8.1087     -0.00000
     13       8.9478     -0.00000
     14       9.7605     -0.00000
     15       9.8394     -0.00000
     16      10.5581     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6012      2.00000
      2      -3.6012      2.00000
      3      -2.0171      2.00000
      4      -2.0171      2.00000
      5       2.4714      2.00000
      6       2.4714      2.00000
      7       3.5375      2.00000
      8       3.5375      2.00000
      9       4.9321      2.00000
     10       4.9321      2.00000
     11       8.2743     -0.00000
     12       8.2743     -0.00000
     13       9.0572     -0.00000
     14       9.0572     -0.00000
     15      10.5143     -0.00000
     16      10.5143     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7765      2.00000
      2      -3.3307      2.00000
      3      -2.7480      2.00000
      4      -0.8430      2.00000
      5       2.9733      2.00000
      6       4.2328      2.00000
      7       4.5952      2.00000
      8       5.0354      2.00000
      9       5.2838      2.00000
     10       6.6923     -0.06108
     11       6.7854     -0.02196
     12       6.8806     -0.00400
     13       7.4552     -0.00000
     14       8.1979     -0.00000
     15       8.3853     -0.00000
     16       9.6976     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6762      2.00000
      2      -3.2252      2.00000
      3      -2.7354      2.00000
      4      -0.8384      2.00000
      5       2.9434      2.00000
      6       3.0035      2.00000
      7       4.1255      2.00000
      8       5.0352      2.00000
      9       5.5215      2.00000
     10       6.1981      2.05746
     11       6.5087      0.24472
     12       7.5371     -0.00000
     13       8.2272     -0.00000
     14       8.3994     -0.00000
     15       9.5442     -0.00000
     16       9.7279     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3847      2.00000
      2      -2.9286      2.00000
      3      -2.7440      2.00000
      4      -0.9057      2.00000
      5       1.9342      2.00000
      6       2.6455      2.00000
      7       3.4363      2.00000
      8       3.9538      2.00000
      9       5.1101      2.00000
     10       5.5482      2.00000
     11       7.7693     -0.00000
     12       8.0265     -0.00000
     13       9.3075     -0.00000
     14       9.5625     -0.00000
     15       9.9689     -0.00000
     16      10.2954     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9371      2.00000
      2      -2.9835      2.00000
      3      -2.4014      2.00000
      4      -1.2267      2.00000
      5       1.4579      2.00000
      6       2.3260      2.00000
      7       2.5587      2.00000
      8       3.5467      2.00000
      9       4.5580      2.00000
     10       5.3162      2.00000
     11       8.1509     -0.00000
     12       8.9678     -0.00000
     13       9.5104     -0.00000
     14       9.9691     -0.00000
     15      10.5155     -0.00000
     16      10.9506     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4167      2.00000
      2      -3.4167      2.00000
      3      -1.7969      2.00000
      4      -1.7969      2.00000
      5       1.6571      2.00000
      6       1.6571      2.00000
      7       2.8509      2.00000
      8       2.8509      2.00000
      9       4.8909      2.00000
     10       4.8909      2.00000
     11       8.6141     -0.00000
     12       8.6141     -0.00000
     13      10.0086     -0.00000
     14      10.0086     -0.00000
     15      10.7879     -0.00000
     16      10.7879     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4495      2.00000
      2      -3.2258      2.00000
      3      -3.2018      2.00000
      4      -1.0911      2.00000
      5       3.2480      2.00000
      6       4.6303      2.00000
      7       4.6578      2.00000
      8       5.4369      2.00000
      9       5.5408      2.00000
     10       5.7962      2.00014
     11       6.1676      2.07056
     12       7.0087     -0.00017
     13       7.2897     -0.00000
     14       7.8007     -0.00000
     15       8.0936     -0.00000
     16       9.8802     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3556      2.00000
      2      -3.1821      2.00000
      3      -3.0968      2.00000
      4      -1.0667      2.00000
      5       3.0357      2.00000
      6       3.4773      2.00000
      7       4.3416      2.00000
      8       4.4694      2.00000
      9       5.2258      2.00000
     10       6.1050      2.05488
     11       7.0460     -0.00006
     12       7.0631     -0.00003
     13       7.8144     -0.00000
     14       8.5401     -0.00000
     15       9.2905     -0.00000
     16       9.8556     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0879      2.00000
      2      -3.0928      2.00000
      3      -2.7902      2.00000
      4      -1.0632      2.00000
      5       2.0933      2.00000
      6       2.6268      2.00000
      7       3.0644      2.00000
      8       4.2462      2.00000
      9       4.6868      2.00000
     10       5.3399      2.00000
     11       7.4453     -0.00000
     12       8.9059     -0.00000
     13       9.1481     -0.00000
     14       9.7470     -0.00000
     15       9.8789     -0.00000
     16      10.2388     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6988      2.00000
      2      -3.0883      2.00000
      3      -2.3138      2.00000
      4      -1.2685      2.00000
      5       1.3867      2.00000
      6       1.8907      2.00000
      7       2.4123      2.00000
      8       3.4485      2.00000
      9       4.6523      2.00000
     10       5.2398      2.00000
     11       7.9206     -0.00000
     12       8.9714     -0.00000
     13       9.7299     -0.00000
     14      10.1041     -0.00000
     15      10.6944     -0.00000
     16      10.8125     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3075      2.00000
      2      -3.3075      2.00000
      3      -1.7485      2.00000
      4      -1.7485      2.00000
      5       1.3349      2.00000
      6       1.3349      2.00000
      7       2.6694      2.00000
      8       2.6694      2.00000
      9       4.9948      2.00000
     10       4.9948      2.00000
     11       8.4700     -0.00000
     12       8.4700     -0.00000
     13       9.7477     -0.00000
     14       9.7477     -0.00000
     15      11.2808     -0.00000
     16      11.2808     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6746      2.00000
      2      -3.4971      2.00000
      3      -2.8591      2.00000
      4      -0.6386      2.00000
      5       3.4385      2.00000
      6       4.3472      2.00000
      7       4.5964      2.00000
      8       4.9884      2.00000
      9       5.1545      2.00000
     10       6.1368      2.06712
     11       6.4341      0.76444
     12       6.5959     -0.03827
     13       7.0629     -0.00003
     14       8.5301     -0.00000
     15       8.6454     -0.00000
     16      10.4201     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5756      2.00000
      2      -3.3916      2.00000
      3      -2.8336      2.00000
      4      -0.6647      2.00000
      5       2.8832      2.00000
      6       3.5756      2.00000
      7       4.5765      2.00000
      8       4.7178      2.00000
      9       4.8041      2.00000
     10       6.2190      2.03383
     11       6.5405      0.09988
     12       6.9393     -0.00106
     13       8.0841     -0.00000
     14       8.3992     -0.00000
     15       9.7686     -0.00000
     16      10.2826     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2891      2.00000
      2      -3.0932      2.00000
      3      -2.8000      2.00000
      4      -0.8338      2.00000
      5       1.9502      2.00000
      6       2.8483      2.00000
      7       3.4103      2.00000
      8       4.5659      2.00000
      9       4.7456      2.00000
     10       5.5007      2.00000
     11       6.8396     -0.00894
     12       8.2515     -0.00000
     13       9.3589     -0.00000
     14       9.5442     -0.00000
     15       9.9631     -0.00000
     16      10.3140     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8537      2.00000
      2      -2.9958      2.00000
      3      -2.5355      2.00000
      4      -1.2831      2.00000
      5       1.4529      2.00000
      6       2.2891      2.00000
      7       2.6924      2.00000
      8       3.9460      2.00000
      9       4.8953      2.00000
     10       5.1903      2.00000
     11       7.3605     -0.00000
     12       8.6241     -0.00000
     13       9.6303     -0.00000
     14       9.7667     -0.00000
     15      10.0958     -0.00000
     16      10.9940     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3631      2.00000
      2      -3.3631      2.00000
      3      -1.9185      2.00000
      4      -1.9185      2.00000
      5       1.5901      2.00000
      6       1.5901      2.00000
      7       3.1278      2.00000
      8       3.1278      2.00000
      9       5.1122      2.00000
     10       5.1122      2.00000
     11       7.9693     -0.00000
     12       7.9693     -0.00000
     13       9.6075     -0.00000
     14       9.6075     -0.00000
     15      10.8129     -0.00000
     16      10.8129     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0798      2.00000
      2      -3.8661      2.00000
      3      -2.0614      2.00000
      4       0.0875      2.00000
      5       3.3803      2.00000
      6       3.8510      2.00000
      7       4.2650      2.00000
      8       4.7423      2.00000
      9       4.8398      2.00000
     10       5.5922      2.00000
     11       6.5613      0.03231
     12       7.6265     -0.00000
     13       7.6860     -0.00000
     14       8.9672     -0.00000
     15       9.6294     -0.00000
     16      10.5765     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9738      2.00000
      2      -3.7556      2.00000
      3      -2.1135      2.00000
      4      -0.0786      2.00000
      5       2.7026      2.00000
      6       3.5884      2.00000
      7       4.2434      2.00000
      8       4.8832      2.00000
      9       5.0491      2.00000
     10       6.1425      2.06861
     11       6.5268      0.15584
     12       6.7159     -0.05079
     13       8.4107     -0.00000
     14       9.1474     -0.00000
     15       9.5995     -0.00000
     16      10.6992     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6614      2.00000
      2      -3.4307      2.00000
      3      -2.3414      2.00000
      4      -0.5992      2.00000
      5       2.0374      2.00000
      6       3.2677      2.00000
      7       4.3180      2.00000
      8       4.3661      2.00000
      9       5.0830      2.00000
     10       6.1601      2.07091
     11       6.3676      1.31757
     12       7.4397     -0.00000
     13       8.6294     -0.00000
     14       9.0916     -0.00000
     15      10.0822     -0.00000
     16      10.4537     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1641      2.00000
      2      -2.9996      2.00000
      3      -2.7403      2.00000
      4      -1.3612      2.00000
      5       1.9113      2.00000
      6       3.2161      2.00000
      7       3.4779      2.00000
      8       4.5126      2.00000
      9       5.1284      2.00000
     10       5.4051      2.00000
     11       6.8521     -0.00707
     12       8.0136     -0.00000
     13       8.4959     -0.00000
     14       9.4821     -0.00000
     15       9.7527     -0.00000
     16      10.4523     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5346      2.00000
      2      -3.5346      2.00000
      3      -2.1606      2.00000
      4      -2.1606      2.00000
      5       2.3555      2.00000
      6       2.3555      2.00000
      7       4.0545      2.00000
      8       4.0545      2.00000
      9       5.1646      2.00000
     10       5.1646      2.00000
     11       7.4295     -0.00000
     12       7.4295     -0.00000
     13       9.0909     -0.00000
     14       9.0909     -0.00000
     15      10.0851     -0.00000
     16      10.0851     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3704      2.00000
      2      -4.1032      2.00000
      3      -1.2640      2.00000
      4       0.6420      2.00000
      5       3.2711      2.00000
      6       3.4983      2.00000
      7       3.7974      2.00000
      8       4.4644      2.00000
      9       5.0295      2.00000
     10       5.0535      2.00000
     11       6.8465     -0.00787
     12       8.3871     -0.00000
     13       8.5417     -0.00000
     14       8.7633     -0.00000
     15      10.0651     -0.00000
     16      10.5396     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2604      2.00000
      2      -3.9903      2.00000
      3      -1.4616      2.00000
      4       0.2992      2.00000
      5       2.8244      2.00000
      6       3.7094      2.00000
      7       4.1335      2.00000
      8       4.2191      2.00000
      9       5.1734      2.00000
     10       5.7306      2.00002
     11       6.8112     -0.01467
     12       7.3952     -0.00000
     13       8.6826     -0.00000
     14       9.2960     -0.00000
     15       9.7788     -0.00000
     16      10.3359     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9341      2.00000
      2      -3.6559      2.00000
      3      -2.0407      2.00000
      4      -0.4995      2.00000
      5       2.5703      2.00000
      6       3.9963      2.00000
      7       4.2104      2.00000
      8       4.7055      2.00000
      9       5.3441      2.00000
     10       5.9796      2.01022
     11       6.7347     -0.04210
     12       6.8288     -0.01085
     13       8.6480     -0.00000
     14       8.7658     -0.00000
     15       9.2318     -0.00000
     16      10.4828     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4042      2.00000
      2      -3.1518      2.00000
      3      -2.8032      2.00000
      4      -1.4410      2.00000
      5       2.8074      2.00000
      6       4.3000      2.00000
      7       4.4211      2.00000
      8       4.6599      2.00000
      9       5.2816      2.00000
     10       5.8792      2.00125
     11       6.4308      0.79121
     12       7.3044     -0.00000
     13       7.7578     -0.00000
     14       8.5483     -0.00000
     15       8.8023     -0.00000
     16       9.9354     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7022      2.00000
      2      -3.7022      2.00000
      3      -2.3300      2.00000
      4      -2.3300      2.00000
      5       3.4472      2.00000
      6       3.4472      2.00000
      7       4.8227      2.00000
      8       4.8227      2.00000
      9       5.4952      2.00000
     10       5.4952      2.00000
     11       6.7571     -0.03238
     12       6.7571     -0.03238
     13       8.0230     -0.00000
     14       8.0230     -0.00000
     15       9.2191     -0.00000
     16       9.2191     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.820 -67.394   0.027  -0.018  -0.000   0.044  -0.028  -0.000
-67.394 116.485  -0.045   0.029   0.000  -0.072   0.047   0.000
  0.027  -0.045   9.193   0.001  -0.000  14.641   0.002  -0.000
 -0.018   0.029   0.001   9.196  -0.000   0.002  14.646  -0.000
 -0.000   0.000  -0.000  -0.000   9.194  -0.000  -0.000  14.643
  0.044  -0.072  14.641   0.002  -0.000  23.325   0.003  -0.000
 -0.028   0.047   0.002  14.646  -0.000   0.003  23.334  -0.000
 -0.000   0.000  -0.000  -0.000  14.643  -0.000  -0.000  23.328
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.009  -0.084   0.062  -0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.029  -0.000  -0.011   0.008   0.000  -0.000  -0.000  -0.001   0.000   0.000
 -0.084   0.043   2.623  -0.065   0.000  -0.635   0.011   0.000   0.000   0.003  -0.030   0.000  -0.005
  0.062  -0.029  -0.065   2.516  -0.000   0.011  -0.627   0.000   0.000   0.056  -0.121   0.000   0.007
 -0.000   0.000   0.000   0.000   2.663   0.000   0.000  -0.670   0.100   0.000   0.000   0.016  -0.000
  0.011  -0.011  -0.635   0.011   0.000   0.186  -0.002   0.000   0.000  -0.000   0.007   0.000   0.001
 -0.010   0.008   0.011  -0.627   0.000  -0.002   0.184   0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.670   0.000   0.000   0.201  -0.025   0.000  -0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.100   0.000   0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.003   0.056   0.000  -0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.030  -0.121   0.000   0.007   0.030   0.000  -0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000   0.000   0.016   0.000   0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.005   0.007   0.000   0.001  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0027: real time    0.0027
    FORHAR:  cpu time    0.0008: real time    0.0008
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48072    -7.48072    -7.48072
  Ewald    -193.08338  -210.25161  -232.84306     0.00000     0.27032     0.00000
  Hartree    18.35243    12.95542    -0.59056    -0.00000     0.91643    -0.00000
  E(xc)     -79.77577   -79.81215   -80.03969    -0.00000     0.00637    -0.00000
  Local    -133.67371  -112.36361   -75.90467    -0.00000    -1.89560    -0.00000
  n-local   331.16651   330.98692   331.57450     0.40787     0.13752    -0.56640
  augment   -68.55596   -68.78894   -68.87629    -0.00000    -0.13116     0.00000
  Kinetic   132.99955   134.78241   134.08249     0.72548     0.62266    -0.40725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05105     0.02771    -0.07800     0.00000    -0.07346     0.00000
  in kB      -0.64162     0.34826    -0.98041     0.00000    -0.92328     0.00000
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.47
      direct lattice vectors                 reciprocal lattice vectors
     4.412584239  0.000000000  0.000000000     0.226624569  0.000000000  0.000000000
     0.000000000  4.522156800 -0.008698036     0.000000000  0.221046421 -0.045231350
     0.000000000  1.306675877  6.385748463     0.000000000  0.000301088  0.156537105

  length of vectors
     4.412584239  4.522165165  6.518066069     0.226624569  0.225626672  0.156537394


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.516E-13 0.889E+01 -.204E+02   -.433E-15 -.125E+02 0.229E+02   0.000E+00 0.363E+01 -.246E+01   -.194E-15 0.687E-05 0.741E-04
   -.380E-13 -.390E+01 -.230E+02   0.415E-16 0.684E+01 0.279E+02   0.694E-17 -.292E+01 -.498E+01   0.591E-15 -.257E-04 0.704E-04
   -.484E-13 0.390E+01 0.230E+02   0.193E-14 -.684E+01 -.279E+02   -.694E-17 0.292E+01 0.498E+01   -.558E-15 0.257E-04 -.704E-04
   -.302E-13 -.889E+01 0.204E+02   -.762E-15 0.125E+02 -.229E+02   0.000E+00 -.363E+01 0.246E+01   0.401E-15 -.687E-05 -.741E-04
 -----------------------------------------------------------------------------------------------
   -.168E-12 0.358E-05 0.190E-04   0.774E-15 -.178E-14 0.000E+00   0.000E+00 -.888E-15 -.888E-15   0.241E-15 -.675E-11 -.415E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30944      3.87655      4.36226         0.000000     -0.022775     -0.017155
      1.10315      1.28286      4.87045         0.000000      0.020305     -0.038862
      3.30944      4.54598      1.50660         0.000000     -0.020305      0.038862
      1.10315      1.95229      2.01480         0.000000      0.022775      0.017155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000004      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.10897250 eV

  energy  without entropy=      -16.11331369  energy(sigma->0) =      -16.11041956
 
 d Force =-0.8395769E-06[-0.108E-05,-0.597E-06]  d Energy = 0.2712988E-05-0.355E-05
 d Force = 0.5631348E-02[ 0.563E-02, 0.563E-02]  d Ewald  =-0.3241558E-02 0.887E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0043: real time    0.0045


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0063: real time    0.0064
    ORTHCH:  cpu time    0.0192: real time    0.0192
     LOOP+:  cpu time    3.5614: real time    3.6322


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0071: real time    0.0091
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.9269: real time    0.9288
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9465: real time    0.9504

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) :-0.5073111E-03  (-0.1024575E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2034177 magnetization 

 Broyden mixing:
  rms(total) = 0.46500E-02    rms(broyden)= 0.46497E-02
  rms(prec ) = 0.88503E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48905156
  Ewald energy   TEWEN  =      -636.32603537
  -Hartree energ DENC   =       -30.80350392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88596471
  PAW double counting   =      1127.56624446     -911.93409787
  entropy T*S    EENTRO =         0.00438236
  eigenvalues    EBANDS =        26.95576324
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10947981 eV

  energy without entropy =      -16.11386217  energy(sigma->0) =      -16.11094060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9419: real time    0.9462
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9566: real time    0.9704

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.3804290E-04  (-0.2886454E-04)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2031231 magnetization 

 Broyden mixing:
  rms(total) = 0.28067E-02    rms(broyden)= 0.28067E-02
  rms(prec ) = 0.53544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9799
  1.9799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48905156
  Ewald energy   TEWEN  =      -636.32603537
  -Hartree energ DENC   =       -30.78470082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88386622
  PAW double counting   =      1128.44539304     -912.81344464
  entropy T*S    EENTRO =         0.00439041
  eigenvalues    EBANDS =        26.93508984
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10944177 eV

  energy without entropy =      -16.11383218  energy(sigma->0) =      -16.11090524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9497: real time    0.9546
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9782

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.2918039E-04  (-0.6252448E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2037513 magnetization 

 Broyden mixing:
  rms(total) = 0.57738E-03    rms(broyden)= 0.57737E-03
  rms(prec ) = 0.83492E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  0.9790  2.1556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48905156
  Ewald energy   TEWEN  =      -636.32603537
  -Hartree energ DENC   =       -30.76092562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88026334
  PAW double counting   =      1129.83989550     -914.20828087
  entropy T*S    EENTRO =         0.00439491
  eigenvalues    EBANDS =        26.90807021
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10941259 eV

  energy without entropy =      -16.11380750  energy(sigma->0) =      -16.11087756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.5946: real time    0.5982
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6083: real time    0.6209

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4895541E-06  (-0.3899336E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2037995 magnetization 

 Broyden mixing:
  rms(total) = 0.39077E-03    rms(broyden)= 0.39077E-03
  rms(prec ) = 0.49442E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8176
  0.9422  2.2553  2.2553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48905156
  Ewald energy   TEWEN  =      -636.32603537
  -Hartree energ DENC   =       -30.76010645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.87991418
  PAW double counting   =      1129.64139509     -914.01016937
  entropy T*S    EENTRO =         0.00439507
  eigenvalues    EBANDS =        26.90729014
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10941308 eV

  energy without entropy =      -16.11380815  energy(sigma->0) =      -16.11087810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5836: real time    0.5856
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5883: real time    0.6001

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1053734E-06  (-0.5459408E-07)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.2037995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48905156
  Ewald energy   TEWEN  =      -636.32603537
  -Hartree energ DENC   =       -30.76018528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.87976759
  PAW double counting   =      1129.29608525     -913.66528618
  entropy T*S    EENTRO =         0.00439528
  eigenvalues    EBANDS =        26.90764870
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10941319 eV

  energy without entropy =      -16.11380847  energy(sigma->0) =      -16.11087828


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4104       2 -86.5341       3 -86.5341       4 -86.4104
 
 
 
 E-fermi :   6.4217     XC(G=0):  -9.3146     alpha+bet :-11.2459


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7761      2.00000
      2      -3.4064      2.00000
      3      -0.8086      2.00000
      4       0.0737      2.00000
      5       2.2304      2.00000
      6       3.0368      2.00000
      7       3.6956      2.00000
      8       4.2956      2.00000
      9       5.0512      2.00000
     10       6.3560      1.52427
     11       8.5002     -0.00000
     12       9.1550     -0.00000
     13       9.2958     -0.00000
     14       9.4302     -0.00000
     15       9.5640     -0.00000
     16      10.0085     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6628      2.00000
      2      -3.2973      2.00000
      3      -1.2067      2.00000
      4       0.0179      2.00000
      5       2.0976      2.00000
      6       3.2065      2.00000
      7       3.7398      2.00000
      8       4.5221      2.00000
      9       5.1400      2.00000
     10       5.9410      2.00352
     11       8.5796     -0.00000
     12       9.0048     -0.00000
     13       9.2203     -0.00000
     14       9.4902     -0.00000
     15       9.5275     -0.00000
     16       9.7631     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3252      2.00000
      2      -2.9762      2.00000
      3      -2.0953      2.00000
      4      -0.2982      2.00000
      5       1.9718      2.00000
      6       3.5592      2.00000
      7       4.0118      2.00000
      8       5.0024      2.00000
      9       5.1266      2.00000
     10       5.3707      2.00000
     11       7.8107     -0.00000
     12       7.9993     -0.00000
     13       9.0703     -0.00000
     14       9.1666     -0.00000
     15       9.8104     -0.00000
     16       9.9621     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7713      2.00000
      2      -3.1100      2.00000
      3      -2.4328      2.00000
      4      -0.9674      2.00000
      5       2.2470      2.00000
      6       3.5761      2.00000
      7       4.5549      2.00000
      8       4.6088      2.00000
      9       5.5235      2.00000
     10       5.5999      2.00000
     11       6.8904     -0.00453
     12       7.1796     -0.00000
     13       8.2654     -0.00000
     14       8.3399     -0.00000
     15       9.9704     -0.00000
     16      10.0875     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0191      2.00000
      2      -4.0191      2.00000
      3      -1.7454      2.00000
      4      -1.7454      2.00000
      5       2.8676      2.00000
      6       2.8676      2.00000
      7       5.0561      2.00000
      8       5.0561      2.00000
      9       5.3470      2.00000
     10       5.3470      2.00000
     11       6.9010     -0.00363
     12       6.9010     -0.00363
     13       7.7718     -0.00000
     14       7.7718     -0.00000
     15      10.1007     -0.00000
     16      10.1007     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6762      2.00000
      2      -3.3321      2.00000
      3      -1.1821      2.00000
      4       0.0214      2.00000
      5       2.0519      2.00000
      6       3.1553      2.00000
      7       3.7978      2.00000
      8       4.8321      2.00000
      9       5.1482      2.00000
     10       6.1542      2.06757
     11       8.3690     -0.00000
     12       8.8472     -0.00000
     13       8.9379     -0.00000
     14       9.1277     -0.00000
     15       9.6527     -0.00000
     16       9.8115     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5638      2.00000
      2      -3.2240      2.00000
      3      -1.4399      2.00000
      4      -0.0825      2.00000
      5       2.0194      2.00000
      6       2.9089      2.00000
      7       4.2461      2.00000
      8       4.3988      2.00000
      9       5.7228      2.00001
     10       5.8450      2.00035
     11       7.6176     -0.00000
     12       8.6938     -0.00000
     13       8.8980     -0.00000
     14       9.5279     -0.00000
     15       9.6508     -0.00000
     16       9.9701     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2294      2.00000
      2      -2.9064      2.00000
      3      -2.1497      2.00000
      4      -0.3988      2.00000
      5       2.0677      2.00000
      6       2.7771      2.00000
      7       4.1887      2.00000
      8       4.7324      2.00000
      9       5.3618      2.00000
     10       5.8215      2.00019
     11       6.9857     -0.00049
     12       8.1980     -0.00000
     13       8.6441     -0.00000
     14       9.5174     -0.00000
     15       9.8861     -0.00000
     16      10.3864     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6829      2.00000
      2      -3.0724      2.00000
      3      -2.3777      2.00000
      4      -0.9878      2.00000
      5       2.3374      2.00000
      6       3.0343      2.00000
      7       3.9480      2.00000
      8       4.5311      2.00000
      9       4.9151      2.00000
     10       5.7134      2.00001
     11       6.9883     -0.00046
     12       8.0489     -0.00000
     13       8.3391     -0.00000
     14       9.0321     -0.00000
     15       9.8963     -0.00000
     16      10.1680     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2      -3.9466      2.00000
      3      -1.7121      2.00000
      4      -1.7121      2.00000
      5       2.8815      2.00000
      6       2.8815      2.00000
      7       3.9512      2.00000
      8       3.9512      2.00000
      9       5.2613      2.00000
     10       5.2613      2.00000
     11       7.4916     -0.00000
     12       7.4916     -0.00000
     13       8.6463     -0.00000
     14       8.6463     -0.00000
     15       9.8800     -0.00000
     16       9.8800     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3861      2.00000
      2      -3.1324      2.00000
      3      -1.9640      2.00000
      4      -0.3267      2.00000
      5       2.0240      2.00000
      6       3.4994      2.00000
      7       4.1831      2.00000
      8       5.4097      2.00000
      9       5.5008      2.00000
     10       5.8061      2.00012
     11       7.6144     -0.00000
     12       7.8129     -0.00000
     13       8.3909     -0.00000
     14       9.0450     -0.00000
     15       9.1659     -0.00000
     16       9.7843     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2768      2.00000
      2      -3.0273      2.00000
      3      -2.0437      2.00000
      4      -0.4101      2.00000
      5       2.1044      2.00000
      6       2.7432      2.00000
      7       4.3719      2.00000
      8       5.1030      2.00000
      9       5.4233      2.00000
     10       6.1057      2.04796
     11       6.9511     -0.00117
     12       7.9934     -0.00000
     13       8.2904     -0.00000
     14       9.1929     -0.00000
     15       9.5714     -0.00000
     16      10.3260     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9533      2.00000
      2      -2.7189      2.00000
      3      -2.3724      2.00000
      4      -0.6600      2.00000
      5       2.1760      2.00000
      6       2.3649      2.00000
      7       3.6148      2.00000
      8       4.4696      2.00000
      9       5.0546      2.00000
     10       6.0938      2.04252
     11       7.0600     -0.00006
     12       7.8153     -0.00000
     13       8.5147     -0.00000
     14       9.5565     -0.00000
     15      10.4769     -0.00000
     16      10.9404     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4320      2.00000
      2      -3.0037      2.00000
      3      -2.2341      2.00000
      4      -1.0692      2.00000
      5       2.1081      2.00000
      6       2.6666      2.00000
      7       3.3698      2.00000
      8       3.6974      2.00000
      9       4.2420      2.00000
     10       5.2391      2.00000
     11       7.9076     -0.00000
     12       8.1656     -0.00000
     13       8.7749     -0.00000
     14       9.8576     -0.00000
     15      10.3313     -0.00000
     16      11.2101     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7519      2.00000
      2      -3.7519      2.00000
      3      -1.6392      2.00000
      4      -1.6392      2.00000
      5       2.4689      2.00000
      6       2.4689      2.00000
      7       3.3784      2.00000
      8       3.3784      2.00000
      9       4.3647      2.00000
     10       4.3647      2.00000
     11       8.3586     -0.00000
     12       8.3586     -0.00000
     13       9.2358     -0.00000
     14       9.2358     -0.00000
     15      10.7268     -0.00000
     16      10.7268     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9573      2.00000
      2      -3.0748      2.00000
      3      -2.5417      2.00000
      4      -0.8709      2.00000
      5       2.3764      2.00000
      6       4.0104      2.00000
      7       4.6016      2.00000
      8       4.8050      2.00000
      9       5.6511      2.00000
     10       6.5728      0.04447
     11       6.7879     -0.02653
     12       6.9165     -0.00260
     13       8.2694     -0.00000
     14       8.3570     -0.00000
     15       8.5265     -0.00000
     16       9.7142     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8539      2.00000
      2      -2.9966      2.00000
      3      -2.5138      2.00000
      4      -0.8766      2.00000
      5       2.4794      2.00000
      6       2.9435      2.00000
      7       4.5109      2.00000
      8       4.5911      2.00000
      9       5.2088      2.00000
     10       6.1405      2.06308
     11       6.8809     -0.00549
     12       7.8396     -0.00000
     13       8.2012     -0.00000
     14       8.4948     -0.00000
     15       9.4472     -0.00000
     16      10.0965     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5516      2.00000
      2      -2.8611      2.00000
      3      -2.4104      2.00000
      4      -0.9506      2.00000
      5       2.0080      2.00000
      6       2.7653      2.00000
      7       3.3460      2.00000
      8       3.8341      2.00000
      9       4.5144      2.00000
     10       5.5515      2.00000
     11       7.3984     -0.00000
     12       7.9996     -0.00000
     13       8.8546     -0.00000
     14       9.8366     -0.00000
     15      10.1445     -0.00000
     16      11.2373     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0807      2.00000
      2      -3.0278      2.00000
      3      -2.0728      2.00000
      4      -1.1836      2.00000
      5       1.6373      2.00000
      6       2.4621      2.00000
      7       2.9508      2.00000
      8       3.4078      2.00000
      9       3.8981      2.00000
     10       4.7434      2.00000
     11       7.2618     -0.00000
     12       8.2518     -0.00000
     13       9.5201     -0.00000
     14      11.0519     -0.00000
     15      11.2507     -0.00000
     16      11.6257     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5170      2.00000
      2      -3.5170      2.00000
      3      -1.5922      2.00000
      4      -1.5922      2.00000
      5       1.8187      2.00000
      6       1.8187      2.00000
      7       3.1535      2.00000
      8       3.1535      2.00000
      9       4.0622      2.00000
     10       4.0622      2.00000
     11       7.6174     -0.00000
     12       7.6174     -0.00000
     13      10.7050     -0.00000
     14      10.7050     -0.00000
     15      11.7551     -0.00000
     16      11.7551     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6602      2.00000
      2      -3.3994      2.00000
      3      -2.4648      2.00000
      4      -1.1713      2.00000
      5       2.6938      2.00000
      6       4.1128      2.00000
      7       4.3720      2.00000
      8       5.4086      2.00000
      9       5.5446      2.00000
     10       5.7990      2.00010
     11       6.7478     -0.04334
     12       7.5819     -0.00000
     13       7.7378     -0.00000
     14       7.9202     -0.00000
     15       8.3499     -0.00000
     16       9.6841     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5621      2.00000
      2      -3.3283      2.00000
      3      -2.4116      2.00000
      4      -1.1405      2.00000
      5       2.7899      2.00000
      6       3.2244      2.00000
      7       4.1424      2.00000
      8       4.1957      2.00000
      9       5.2600      2.00000
     10       6.2918      1.88220
     11       6.8824     -0.00532
     12       7.6023     -0.00000
     13       7.9855     -0.00000
     14       8.7911     -0.00000
     15       9.4516     -0.00000
     16       9.6617     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2794      2.00000
      2      -3.1677      2.00000
      3      -2.2640      2.00000
      4      -1.1049      2.00000
      5       2.0797      2.00000
      6       2.8728      2.00000
      7       3.1708      2.00000
      8       3.9457      2.00000
      9       4.0773      2.00000
     10       5.1490      2.00000
     11       7.4151     -0.00000
     12       8.6757     -0.00000
     13       8.7741     -0.00000
     14       9.3044     -0.00000
     15      10.7779     -0.00000
     16      10.9075     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8563      2.00000
      2      -3.1250      2.00000
      3      -1.9994      2.00000
      4      -1.2267      2.00000
      5       1.5039      2.00000
      6       2.1137      2.00000
      7       2.9989      2.00000
      8       3.5075      2.00000
      9       3.6254      2.00000
     10       4.5978      2.00000
     11       7.0582     -0.00006
     12       7.9127     -0.00000
     13      10.5573     -0.00000
     14      10.6890     -0.00000
     15      11.5791     -0.00000
     16      11.9406      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4018      2.00000
      2      -3.4017      2.00000
      3      -1.5894      2.00000
      4      -1.5894      2.00000
      5       1.5877      2.00000
      6       1.5877      2.00000
      7       2.9413      2.00000
      8       2.9413      2.00000
      9       4.1431      2.00000
     10       4.1431      2.00000
     11       7.2665     -0.00000
     12       7.2665     -0.00000
     13      11.5014     -0.00000
     14      11.5014     -0.00000
     15      11.7713     -0.00000
     16      11.7713     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6844      2.00000
      2      -3.6904      2.00000
      3      -0.8379      2.00000
      4       0.4092      2.00000
      5       2.5109      2.00000
      6       3.1385      2.00000
      7       3.4831      2.00000
      8       4.4933      2.00000
      9       4.8243      2.00000
     10       6.2676      1.96414
     11       8.0331     -0.00000
     12       8.3217     -0.00000
     13       9.0514     -0.00000
     14       9.5483     -0.00000
     15      10.0405     -0.00000
     16      10.2721     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5716      2.00000
      2      -3.5795      2.00000
      3      -1.1989      2.00000
      4       0.2344      2.00000
      5       2.3983      2.00000
      6       3.3123      2.00000
      7       3.5522      2.00000
      8       4.6269      2.00000
      9       5.0167      2.00000
     10       6.0914      2.04141
     11       8.0684     -0.00000
     12       8.4361     -0.00000
     13       8.8589     -0.00000
     14       9.2481     -0.00000
     15       9.6935     -0.00000
     16      10.0212     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2355      2.00000
      2      -3.2521      2.00000
      3      -2.0442      2.00000
      4      -0.3165      2.00000
      5       2.3709      2.00000
      6       3.6971      2.00000
      7       3.8600      2.00000
      8       4.8850      2.00000
      9       5.3700      2.00000
     10       5.6292      2.00000
     11       7.7078     -0.00000
     12       7.9492     -0.00000
     13       8.3531     -0.00000
     14       8.8117     -0.00000
     15       9.6463     -0.00000
     16       9.8119     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6849      2.00000
      2      -3.0587      2.00000
      3      -2.6731      2.00000
      4      -1.1351      2.00000
      5       2.7124      2.00000
      6       3.9178      2.00000
      7       4.3910      2.00000
      8       4.7686      2.00000
      9       5.4362      2.00000
     10       5.8276      2.00022
     11       6.8094     -0.01941
     12       7.0742     -0.00004
     13       8.2016     -0.00000
     14       8.7295     -0.00000
     15       8.8305     -0.00000
     16       9.4585     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9394      2.00000
      2      -3.9394      2.00000
      3      -1.9752      2.00000
      4      -1.9752      2.00000
      5       3.3300      2.00000
      6       3.3300      2.00000
      7       4.9558      2.00000
      8       4.9558      2.00000
      9       5.4763      2.00000
     10       5.4763      2.00000
     11       6.6956     -0.06566
     12       6.6956     -0.06566
     13       8.1229     -0.00000
     14       8.1229     -0.00000
     15       9.1247     -0.00000
     16       9.1247     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6126      2.00000
      2      -3.5378      2.00000
      3      -1.1364      2.00000
      4       0.1906      2.00000
      5       2.1556      2.00000
      6       3.2298      2.00000
      7       3.6221      2.00000
      8       4.7982      2.00000
      9       4.9730      2.00000
     10       6.4528      0.74074
     11       8.1731     -0.00000
     12       8.5688     -0.00000
     13       9.1954     -0.00000
     14       9.2445     -0.00000
     15       9.6196     -0.00000
     16       9.6686     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5007      2.00000
      2      -3.4279      2.00000
      3      -1.4067      2.00000
      4       0.0776      2.00000
      5       2.1770      2.00000
      6       2.8215      2.00000
      7       3.9444      2.00000
      8       4.4848      2.00000
      9       5.7689      2.00004
     10       6.1516      2.06683
     11       7.7142     -0.00000
     12       8.2864     -0.00000
     13       8.8701     -0.00000
     14       9.3503     -0.00000
     15       9.7129     -0.00000
     16      10.0502     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1678      2.00000
      2      -3.1039      2.00000
      3      -2.1151      2.00000
      4      -0.3440      2.00000
      5       2.3118      2.00000
      6       2.6929      2.00000
      7       3.8185      2.00000
      8       5.1373      2.00000
      9       5.4011      2.00000
     10       5.9939      2.00995
     11       6.9286     -0.00198
     12       8.0963     -0.00000
     13       8.6122     -0.00000
     14       9.1457     -0.00000
     15      10.0479     -0.00000
     16      10.4021     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6244      2.00000
      2      -3.0375      2.00000
      3      -2.5479      2.00000
      4      -1.0636      2.00000
      5       2.6609      2.00000
      6       2.9646      2.00000
      7       4.0258      2.00000
      8       4.6645      2.00000
      9       4.9458      2.00000
     10       5.5423      2.00000
     11       6.7852     -0.02753
     12       8.2390     -0.00000
     13       8.4324     -0.00000
     14       9.0269     -0.00000
     15       9.9373     -0.00000
     16      10.1306     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8944      2.00000
      2      -3.8944      2.00000
      3      -1.8580      2.00000
      4      -1.8580      2.00000
      5       3.1098      2.00000
      6       3.1098      2.00000
      7       4.1031      2.00000
      8       4.1031      2.00000
      9       5.0033      2.00000
     10       5.0033      2.00000
     11       7.3470     -0.00000
     12       7.3470     -0.00000
     13       9.2248     -0.00000
     14       9.2248     -0.00000
     15       9.5721     -0.00000
     16       9.5721     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3494      2.00000
      2      -3.2579      2.00000
      3      -1.8777      2.00000
      4      -0.3468      2.00000
      5       1.9940      2.00000
      6       3.5488      2.00000
      7       4.1020      2.00000
      8       5.2833      2.00000
      9       5.4035      2.00000
     10       6.4208      1.00802
     11       7.7583     -0.00000
     12       8.0459     -0.00000
     13       8.0930     -0.00000
     14       8.8632     -0.00000
     15       8.9398     -0.00000
     16      10.1067     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2405      2.00000
      2      -3.1506      2.00000
      3      -1.9773      2.00000
      4      -0.3907      2.00000
      5       2.0909      2.00000
      6       2.6677      2.00000
      7       4.1317      2.00000
      8       5.2274      2.00000
      9       5.9249      2.00249
     10       6.2332      2.03616
     11       6.7949     -0.02407
     12       7.8976     -0.00000
     13       8.3022     -0.00000
     14       9.4352     -0.00000
     15       9.5817     -0.00000
     16      10.2181     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9187      2.00000
      2      -2.8356      2.00000
      3      -2.3393      2.00000
      4      -0.5897      2.00000
      5       2.0238      2.00000
      6       2.4113      2.00000
      7       3.3396      2.00000
      8       4.8533      2.00000
      9       5.2530      2.00000
     10       5.8636      2.00057
     11       6.9738     -0.00067
     12       8.3895     -0.00000
     13       8.6229     -0.00000
     14       9.8346     -0.00000
     15      10.2603     -0.00000
     16      10.6253     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4006      2.00000
      2      -2.9846      2.00000
      3      -2.3272      2.00000
      4      -1.0484      2.00000
      5       2.0162      2.00000
      6       2.7030      2.00000
      7       3.2122      2.00000
      8       3.8489      2.00000
      9       4.3820      2.00000
     10       4.9840      2.00000
     11       8.0063     -0.00000
     12       8.7925     -0.00000
     13       9.5230     -0.00000
     14       9.7790     -0.00000
     15      10.2523     -0.00000
     16      10.8216     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7261      2.00000
      2      -3.7261      2.00000
      3      -1.6925      2.00000
      4      -1.6925      2.00000
      5       2.4480      2.00000
      6       2.4480      2.00000
      7       3.4911      2.00000
      8       3.4911      2.00000
      9       4.1848      2.00000
     10       4.1848      2.00000
     11       8.8705     -0.00000
     12       8.8705     -0.00000
     13       9.5166     -0.00000
     14       9.5166     -0.00000
     15      10.6636     -0.00000
     16      10.6636     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9355      2.00000
      2      -3.0530      2.00000
      3      -2.5830      2.00000
      4      -0.9429      2.00000
      5       2.2310      2.00000
      6       4.0468      2.00000
      7       4.7248      2.00000
      8       5.4155      2.00000
      9       5.5820      2.00000
     10       6.5133      0.30761
     11       6.8302     -0.01391
     12       7.0146     -0.00023
     13       7.8200     -0.00000
     14       8.2030     -0.00000
     15       8.2283     -0.00000
     16      10.4627     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8326      2.00000
      2      -2.9597      2.00000
      3      -2.5753      2.00000
      4      -0.9258      2.00000
      5       2.3099      2.00000
      6       2.9161      2.00000
      7       4.4254      2.00000
      8       5.1807      2.00000
      9       5.5514      2.00000
     10       6.1154      2.05245
     11       6.5416      0.16062
     12       7.4772     -0.00000
     13       8.4249     -0.00000
     14       8.6476     -0.00000
     15       9.3501     -0.00000
     16      10.4276     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5321      2.00000
      2      -2.7854      2.00000
      3      -2.5214      2.00000
      4      -0.9378      2.00000
      5       1.8755      2.00000
      6       2.5440      2.00000
      7       3.4126      2.00000
      8       3.9129      2.00000
      9       4.8652      2.00000
     10       5.4346      2.00000
     11       7.6723     -0.00000
     12       8.0673     -0.00000
     13       9.4941     -0.00000
     14       9.7268     -0.00000
     15      10.1478     -0.00000
     16      10.6747     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0645      2.00000
      2      -3.0021      2.00000
      3      -2.1270      2.00000
      4      -1.1390      2.00000
      5       1.4877      2.00000
      6       2.3487      2.00000
      7       2.8994      2.00000
      8       3.4511      2.00000
      9       3.8725      2.00000
     10       4.7707      2.00000
     11       8.0545     -0.00000
     12       9.1553     -0.00000
     13       9.6855     -0.00000
     14      10.2179     -0.00000
     15      10.8964     -0.00000
     16      11.3794     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5036      2.00000
      2      -3.5036      2.00000
      3      -1.5909      2.00000
      4      -1.5909      2.00000
      5       1.7312      2.00000
      6       1.7312      2.00000
      7       3.0550      2.00000
      8       3.0550      2.00000
      9       4.0728      2.00000
     10       4.0728      2.00000
     11       8.6032     -0.00000
     12       8.6032     -0.00000
     13      10.4880     -0.00000
     14      10.4880     -0.00000
     15      11.1142     -0.00000
     16      11.1142     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5902      2.00000
      2      -3.3348      2.00000
      3      -2.7760      2.00000
      4      -1.0647      2.00000
      5       2.6780      2.00000
      6       4.4569      2.00000
      7       4.7527      2.00000
      8       5.4732      2.00000
      9       5.5473      2.00000
     10       5.7727      2.00004
     11       6.4670      0.62720
     12       6.9968     -0.00037
     13       7.3952     -0.00000
     14       8.0522     -0.00000
     15       8.1789     -0.00000
     16      10.4159     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4932      2.00000
      2      -3.2654      2.00000
      3      -2.7083      2.00000
      4      -1.0421      2.00000
      5       2.6818      2.00000
      6       3.3613      2.00000
      7       4.2816      2.00000
      8       4.6075      2.00000
      9       5.1546      2.00000
     10       6.2182      2.05368
     11       6.9020     -0.00356
     12       7.1239     -0.00001
     13       8.0222     -0.00000
     14       8.5876     -0.00000
     15       9.3518     -0.00000
     16      10.2917     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2147      2.00000
      2      -3.1180      2.00000
      3      -2.5027      2.00000
      4      -1.0380      2.00000
      5       2.0231      2.00000
      6       2.7109      2.00000
      7       3.4752      2.00000
      8       3.5905      2.00000
      9       4.7530      2.00000
     10       5.0475      2.00000
     11       7.3288     -0.00000
     12       8.7012     -0.00000
     13       9.2932     -0.00000
     14       9.4011     -0.00000
     15      10.0773     -0.00000
     16      10.9698     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8013      2.00000
      2      -3.0975      2.00000
      3      -2.1329      2.00000
      4      -1.2176      2.00000
      5       1.4118      2.00000
      6       1.9800      2.00000
      7       2.8589      2.00000
      8       3.7181      2.00000
      9       3.7734      2.00000
     10       4.7431      2.00000
     11       7.4424     -0.00000
     12       8.5506     -0.00000
     13       9.9448     -0.00000
     14      10.7040     -0.00000
     15      11.0159     -0.00000
     16      11.3031     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3643      2.00000
      2      -3.3643      2.00000
      3      -1.6416      2.00000
      4      -1.6416      2.00000
      5       1.4343      2.00000
      6       1.4343      2.00000
      7       2.9837      2.00000
      8       2.9837      2.00000
      9       4.2798      2.00000
     10       4.2798      2.00000
     11       7.8737     -0.00000
     12       7.8737     -0.00000
     13      10.5219     -0.00000
     14      10.5219     -0.00000
     15      11.6411     -0.00000
     16      11.6411     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8201      2.00000
      2      -3.2200      2.00000
      3      -2.8502      2.00000
      4      -0.6034      2.00000
      5       2.9650      2.00000
      6       4.1602      2.00000
      7       4.3589      2.00000
      8       5.0111      2.00000
      9       5.4642      2.00000
     10       6.4125      1.07755
     11       6.5153      0.29629
     12       6.6257     -0.05414
     13       7.3345     -0.00000
     14       8.6801     -0.00000
     15       8.7494     -0.00000
     16      10.1078     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7181      2.00000
      2      -3.1183      2.00000
      3      -2.8258      2.00000
      4      -0.6442      2.00000
      5       2.8134      2.00000
      6       3.3437      2.00000
      7       4.3591      2.00000
      8       4.4399      2.00000
      9       5.0219      2.00000
     10       6.1899      2.06947
     11       6.8418     -0.01141
     12       7.4246     -0.00000
     13       8.0809     -0.00000
     14       8.3615     -0.00000
     15       9.2892     -0.00000
     16      10.5578     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4212      2.00000
      2      -2.8705      2.00000
      3      -2.7640      2.00000
      4      -0.8379      2.00000
      5       2.0209      2.00000
      6       3.2269      2.00000
      7       3.4782      2.00000
      8       3.5460      2.00000
      9       4.7322      2.00000
     10       5.5629      2.00000
     11       7.1900     -0.00000
     12       7.9940     -0.00000
     13       8.8608     -0.00000
     14       9.4521     -0.00000
     15      10.0325     -0.00000
     16      11.2829     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9637      2.00000
      2      -3.0031      2.00000
      3      -2.3344      2.00000
      4      -1.2447      2.00000
      5       1.5593      2.00000
      6       2.3055      2.00000
      7       3.0744      2.00000
      8       3.9157      2.00000
      9       4.2971      2.00000
     10       4.7663      2.00000
     11       7.2939     -0.00000
     12       8.0028     -0.00000
     13       9.3455     -0.00000
     14      10.5058     -0.00000
     15      10.9092     -0.00000
     16      11.2655     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4321      2.00000
      2      -3.4321      2.00000
      3      -1.7784      2.00000
      4      -1.7784      2.00000
      5       1.6523      2.00000
      6       1.6523      2.00000
      7       3.4689      2.00000
      8       3.4689      2.00000
      9       4.3928      2.00000
     10       4.3928      2.00000
     11       7.5444     -0.00000
     12       7.5444     -0.00000
     13      10.0962     -0.00000
     14      10.0962     -0.00000
     15      11.3251     -0.00000
     16      11.3251     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2497      2.00000
      2      -3.4929      2.00000
      3      -2.0827      2.00000
      4       0.0042      2.00000
      5       2.7666      2.00000
      6       3.6465      2.00000
      7       4.0649      2.00000
      8       5.1251      2.00000
      9       5.1959      2.00000
     10       5.7548      2.00003
     11       7.2306     -0.00000
     12       7.5966     -0.00000
     13       7.6550     -0.00000
     14       8.8289     -0.00000
     15       9.5997     -0.00000
     16      10.1861     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1413      2.00000
      2      -3.3858      2.00000
      3      -2.1344      2.00000
      4      -0.1643      2.00000
      5       2.7487      2.00000
      6       2.9498      2.00000
      7       4.1795      2.00000
      8       4.8714      2.00000
      9       5.3580      2.00000
     10       6.0407      2.02146
     11       6.8259     -0.01493
     12       7.3900     -0.00000
     13       8.4288     -0.00000
     14       8.8418     -0.00000
     15       9.1719     -0.00000
     16      10.9247     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8210      2.00000
      2      -3.0725      2.00000
      3      -2.3772      2.00000
      4      -0.6265      2.00000
      5       2.1799      2.00000
      6       3.1584      2.00000
      7       3.6270      2.00000
      8       4.2927      2.00000
      9       5.1569      2.00000
     10       6.2606      1.98304
     11       6.7960     -0.02368
     12       7.7004     -0.00000
     13       8.3761     -0.00000
     14       8.6264     -0.00000
     15      10.3329     -0.00000
     16      11.1270     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3071      2.00000
      2      -2.9486      2.00000
      3      -2.5442      2.00000
      4      -1.2358      2.00000
      5       1.9904      2.00000
      6       3.1868      2.00000
      7       3.5223      2.00000
      8       3.8771      2.00000
      9       4.7403      2.00000
     10       5.4056      2.00000
     11       7.4948     -0.00000
     12       7.6803     -0.00000
     13       8.4436     -0.00000
     14       9.5245     -0.00000
     15      10.0069     -0.00000
     16      11.0925     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6448      2.00000
      2      -3.6448      2.00000
      3      -1.9135      2.00000
      4      -1.9135      2.00000
      5       2.3603      2.00000
      6       2.3603      2.00000
      7       4.0906      2.00000
      8       4.0906      2.00000
      9       4.5437      2.00000
     10       4.5437      2.00000
     11       7.7432     -0.00000
     12       7.7432     -0.00000
     13       9.0141     -0.00000
     14       9.0141     -0.00000
     15      10.5153     -0.00000
     16      10.5153     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5588      2.00000
      2      -3.6757      2.00000
      3      -1.2642      2.00000
      4       0.3903      2.00000
      5       2.5909      2.00000
      6       3.2825      2.00000
      7       3.6980      2.00000
      8       4.8780      2.00000
      9       4.9601      2.00000
     10       5.8541      2.00045
     11       7.6044     -0.00000
     12       8.2027     -0.00000
     13       8.7341     -0.00000
     14       8.7448     -0.00000
     15      10.1231     -0.00000
     16      10.3306     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4470      2.00000
      2      -3.5658      2.00000
      3      -1.4739      2.00000
      4       0.1367      2.00000
      5       2.5843      2.00000
      6       2.9805      2.00000
      7       4.1764      2.00000
      8       4.4179      2.00000
      9       5.5843      2.00000
     10       5.8505      2.00041
     11       7.3709     -0.00000
     12       7.7185     -0.00000
     13       8.6124     -0.00000
     14       9.2780     -0.00000
     15       9.5520     -0.00000
     16      10.4733     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1146      2.00000
      2      -3.2419      2.00000
      3      -2.1022      2.00000
      4      -0.4407      2.00000
      5       2.5052      2.00000
      6       2.9781      2.00000
      7       4.3918      2.00000
      8       4.7503      2.00000
      9       5.4298      2.00000
     10       5.8244      2.00020
     11       6.8151     -0.01776
     12       7.9797     -0.00000
     13       8.4196     -0.00000
     14       8.6235     -0.00000
     15       9.4625     -0.00000
     16      10.5509     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5724      2.00000
      2      -3.0126      2.00000
      3      -2.6674      2.00000
      4      -1.1960      2.00000
      5       2.6573      2.00000
      6       3.4463      2.00000
      7       4.0701      2.00000
      8       4.8020      2.00000
      9       5.0164      2.00000
     10       5.9098      2.00177
     11       6.7998     -0.02242
     12       8.1154     -0.00000
     13       8.2723     -0.00000
     14       8.3960     -0.00000
     15       8.6498     -0.00000
     16       9.9900     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8458      2.00000
      2      -3.8458      2.00000
      3      -1.9928      2.00000
      4      -1.9928      2.00000
      5       3.2307      2.00000
      6       3.2307      2.00000
      7       4.1344      2.00000
      8       4.1344      2.00000
      9       5.5413      2.00000
     10       5.5413      2.00000
     11       7.3452     -0.00000
     12       7.3452     -0.00000
     13       8.3340     -0.00000
     14       8.3340     -0.00000
     15       9.1384     -0.00000
     16       9.1384     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4867      2.00000
      2      -4.1438      2.00000
      3      -0.8526      2.00000
      4       0.7925      2.00000
      5       3.1640      2.00000
      6       3.3694      2.00000
      7       3.5703      2.00000
      8       4.4132      2.00000
      9       4.6777      2.00000
     10       5.3235      2.00000
     11       7.1771     -0.00000
     12       8.3025     -0.00000
     13       8.6942     -0.00000
     14       9.5078     -0.00000
     15      10.3127     -0.00000
     16      10.6974     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3752      2.00000
      2      -4.0300      2.00000
      3      -1.1728      2.00000
      4       0.4309      2.00000
      5       3.1057      2.00000
      6       3.4096      2.00000
      7       3.7234      2.00000
      8       4.6508      2.00000
      9       4.8791      2.00000
     10       5.4949      2.00000
     11       7.1322     -0.00001
     12       8.4369     -0.00000
     13       8.6807     -0.00000
     14       8.8419     -0.00000
     15       9.9680     -0.00000
     16      10.4765     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0435      2.00000
      2      -3.6922      2.00000
      3      -1.9486      2.00000
      4      -0.4325      2.00000
      5       3.2403      2.00000
      6       3.6850      2.00000
      7       4.0774      2.00000
      8       4.9093      2.00000
      9       5.3961      2.00000
     10       5.8325      2.00025
     11       6.8583     -0.00847
     12       7.5923     -0.00000
     13       7.8051     -0.00000
     14       8.8917     -0.00000
     15       9.6795     -0.00000
     16       9.8033     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5020      2.00000
      2      -3.1793      2.00000
      3      -2.8283      2.00000
      4      -1.4295      2.00000
      5       3.6764      2.00000
      6       4.1805      2.00000
      7       4.5399      2.00000
      8       4.9577      2.00000
      9       5.7315      2.00001
     10       5.8808      2.00089
     11       6.5873      0.00621
     12       6.8112     -0.01889
     13       7.1721     -0.00000
     14       8.5554     -0.00000
     15       8.6971     -0.00000
     16       9.0416     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7756      2.00000
      2      -3.7756      2.00000
      3      -2.3479      2.00000
      4      -2.3479      2.00000
      5       4.2606      2.00000
      6       4.2606      2.00000
      7       4.8602      2.00000
      8       4.8602      2.00000
      9       5.5747      2.00000
     10       5.5747      2.00000
     11       6.5912     -0.00237
     12       6.5912     -0.00237
     13       7.6565     -0.00000
     14       7.6565     -0.00000
     15       8.5638     -0.00000
     16       8.5638     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4185      2.00000
      2      -4.0006      2.00000
      3      -1.1860      2.00000
      4       0.5521      2.00000
      5       2.9191      2.00000
      6       3.4560      2.00000
      7       3.6324      2.00000
      8       4.5615      2.00000
      9       4.7814      2.00000
     10       5.7317      2.00001
     11       7.2998     -0.00000
     12       8.4672     -0.00000
     13       8.9868     -0.00000
     14       9.0137     -0.00000
     15       9.8870     -0.00000
     16      10.2032     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3079      2.00000
      2      -3.8877      2.00000
      3      -1.4123      2.00000
      4       0.2909      2.00000
      5       2.8036      2.00000
      6       3.1010      2.00000
      7       3.9084      2.00000
      8       4.4333      2.00000
      9       5.5359      2.00000
     10       5.9190      2.00218
     11       7.2109     -0.00000
     12       7.6170     -0.00000
     13       8.8241     -0.00000
     14       9.2602     -0.00000
     15       9.8690     -0.00000
     16      10.3476     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9798      2.00000
      2      -3.5533      2.00000
      3      -2.0388      2.00000
      4      -0.4249      2.00000
      5       2.6498      2.00000
      6       3.3434      2.00000
      7       3.7913      2.00000
      8       5.0201      2.00000
      9       5.7787      2.00005
     10       6.0930      2.04213
     11       6.7146     -0.05840
     12       7.1954     -0.00000
     13       8.4147     -0.00000
     14       8.9316     -0.00000
     15       9.5559     -0.00000
     16      10.3674     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4463      2.00000
      2      -3.0742      2.00000
      3      -2.8032      2.00000
      4      -1.3443      2.00000
      5       2.9629      2.00000
      6       3.7146      2.00000
      7       4.0744      2.00000
      8       4.6658      2.00000
      9       5.4725      2.00000
     10       5.7440      2.00002
     11       6.7464     -0.04395
     12       7.4014     -0.00000
     13       8.1132     -0.00000
     14       8.5878     -0.00000
     15       8.9665     -0.00000
     16      10.2145     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7368      2.00000
      2      -3.7368      2.00000
      3      -2.2305      2.00000
      4      -2.2305      2.00000
      5       3.5976      2.00000
      6       3.5976      2.00000
      7       4.2590      2.00000
      8       4.2590      2.00000
      9       5.3615      2.00000
     10       5.3615      2.00000
     11       7.2500     -0.00000
     12       7.2500     -0.00000
     13       8.0545     -0.00000
     14       8.0545     -0.00000
     15       9.5047     -0.00000
     16       9.5047     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1673      2.00000
      2      -3.6931      2.00000
      3      -1.9449      2.00000
      4      -0.1140      2.00000
      5       2.8341      2.00000
      6       3.7646      2.00000
      7       4.0685      2.00000
      8       4.8968      2.00000
      9       4.9729      2.00000
     10       6.2719      1.95180
     11       7.3008     -0.00000
     12       7.8627     -0.00000
     13       7.8812     -0.00000
     14       8.9524     -0.00000
     15       9.2819     -0.00000
     16       9.9760     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0602      2.00000
      2      -3.5828      2.00000
      3      -2.0201      2.00000
      4      -0.2065      2.00000
      5       2.7087      2.00000
      6       2.9310      2.00000
      7       3.8682      2.00000
      8       5.2243      2.00000
      9       5.6694      2.00000
     10       6.3298      1.69437
     11       6.5753      0.03735
     12       7.4137     -0.00000
     13       8.2119     -0.00000
     14       9.3166     -0.00000
     15       9.8486     -0.00000
     16       9.9978     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7443      2.00000
      2      -3.2589      2.00000
      3      -2.3100      2.00000
      4      -0.5691      2.00000
      5       2.0406      2.00000
      6       2.9394      2.00000
      7       3.4566      2.00000
      8       4.6873      2.00000
      9       5.6815      2.00000
     10       5.9175      2.00211
     11       6.9599     -0.00095
     12       7.5643     -0.00000
     13       8.7129     -0.00000
     14       9.4705     -0.00000
     15      10.0688     -0.00000
     16      10.3994     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2393      2.00000
      2      -2.9437      2.00000
      3      -2.6580      2.00000
      4      -1.2352      2.00000
      5       1.9850      2.00000
      6       3.0637      2.00000
      7       3.2852      2.00000
      8       3.8799      2.00000
      9       5.0068      2.00000
     10       5.4412      2.00000
     11       7.7146     -0.00000
     12       8.1158     -0.00000
     13       8.9673     -0.00000
     14       9.7690     -0.00000
     15       9.8560     -0.00000
     16      10.5821     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5924      2.00000
      2      -3.5923      2.00000
      3      -2.0067      2.00000
      4      -2.0067      2.00000
      5       2.4757      2.00000
      6       2.4757      2.00000
      7       3.5447      2.00000
      8       3.5447      2.00000
      9       4.9481      2.00000
     10       4.9481      2.00000
     11       8.2879     -0.00000
     12       8.2879     -0.00000
     13       9.0650     -0.00000
     14       9.0650     -0.00000
     15      10.5381     -0.00000
     16      10.5381     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7704      2.00000
      2      -3.3242      2.00000
      3      -2.7429      2.00000
      4      -0.8370      2.00000
      5       2.9909      2.00000
      6       4.2494      2.00000
      7       4.6116      2.00000
      8       5.0559      2.00000
      9       5.2996      2.00000
     10       6.7102     -0.06025
     11       6.7988     -0.02275
     12       6.8961     -0.00402
     13       7.4542     -0.00000
     14       8.2174     -0.00000
     15       8.3984     -0.00000
     16       9.7024     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6698      2.00000
      2      -3.2183      2.00000
      3      -2.7298      2.00000
      4      -0.8317      2.00000
      5       2.9591      2.00000
      6       3.0155      2.00000
      7       4.1412      2.00000
      8       5.0484      2.00000
      9       5.5430      2.00000
     10       6.2091      2.06099
     11       6.5273      0.22980
     12       7.5359     -0.00000
     13       8.2467     -0.00000
     14       8.4172     -0.00000
     15       9.5645     -0.00000
     16       9.7361     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3775      2.00000
      2      -2.9192      2.00000
      3      -2.7382      2.00000
      4      -0.8969      2.00000
      5       1.9418      2.00000
      6       2.6537      2.00000
      7       3.4482      2.00000
      8       3.9679      2.00000
      9       5.1193      2.00000
     10       5.5712      2.00000
     11       7.7734     -0.00000
     12       8.0420     -0.00000
     13       9.3250     -0.00000
     14       9.5844     -0.00000
     15       9.9882     -0.00000
     16      10.3129     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9285      2.00000
      2      -2.9730      2.00000
      3      -2.3938      2.00000
      4      -1.2164      2.00000
      5       1.4623      2.00000
      6       2.3292      2.00000
      7       2.5656      2.00000
      8       3.5561      2.00000
      9       4.5738      2.00000
     10       5.3385      2.00000
     11       8.1602     -0.00000
     12       8.9864     -0.00000
     13       9.5240     -0.00000
     14       9.9775     -0.00000
     15      10.5413     -0.00000
     16      10.9708     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4068      2.00000
      2      -3.4068      2.00000
      3      -1.7873      2.00000
      4      -1.7873      2.00000
      5       1.6608      2.00000
      6       1.6608      2.00000
      7       2.8557      2.00000
      8       2.8557      2.00000
      9       4.9113      2.00000
     10       4.9113      2.00000
     11       8.6298     -0.00000
     12       8.6298     -0.00000
     13      10.0173     -0.00000
     14      10.0173     -0.00000
     15      10.8089     -0.00000
     16      10.8089     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4418      2.00000
      2      -3.2229      2.00000
      3      -3.1948      2.00000
      4      -1.0861      2.00000
      5       3.2669      2.00000
      6       4.6486      2.00000
      7       4.6786      2.00000
      8       5.4526      2.00000
      9       5.5582      2.00000
     10       5.8116      2.00014
     11       6.1797      2.07085
     12       7.0140     -0.00023
     13       7.3041     -0.00000
     14       7.8184     -0.00000
     15       8.1061     -0.00000
     16       9.8828     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3476      2.00000
      2      -3.1777      2.00000
      3      -3.0905      2.00000
      4      -1.0609      2.00000
      5       3.0513      2.00000
      6       3.4914      2.00000
      7       4.3597      2.00000
      8       4.4815      2.00000
      9       5.2431      2.00000
     10       6.1164      2.05291
     11       7.0629     -0.00006
     12       7.0715     -0.00004
     13       7.8283     -0.00000
     14       8.5630     -0.00000
     15       9.3075     -0.00000
     16       9.8630     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0791      2.00000
      2      -3.0863      2.00000
      3      -2.7833      2.00000
      4      -1.0552      2.00000
      5       2.1032      2.00000
      6       2.6325      2.00000
      7       3.0757      2.00000
      8       4.2624      2.00000
      9       4.6976      2.00000
     10       5.3597      2.00000
     11       7.4496     -0.00000
     12       8.9292     -0.00000
     13       9.1585     -0.00000
     14       9.7769     -0.00000
     15       9.8933     -0.00000
     16      10.2645     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6891      2.00000
      2      -3.0793      2.00000
      3      -2.3055      2.00000
      4      -1.2584      2.00000
      5       1.3924      2.00000
      6       1.8940      2.00000
      7       2.4179      2.00000
      8       3.4533      2.00000
      9       4.6729      2.00000
     10       5.2613      2.00000
     11       7.9297     -0.00000
     12       8.9881     -0.00000
     13       9.7473     -0.00000
     14      10.1167     -0.00000
     15      10.7203     -0.00000
     16      10.8327     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2973      2.00000
      2      -3.2973      2.00000
      3      -1.7387      2.00000
      4      -1.7387      2.00000
      5       1.3386      2.00000
      6       1.3386      2.00000
      7       2.6725      2.00000
      8       2.6725      2.00000
      9       5.0165      2.00000
     10       5.0165      2.00000
     11       8.4850     -0.00000
     12       8.4850     -0.00000
     13       9.7609     -0.00000
     14       9.7609     -0.00000
     15      11.2992     -0.00000
     16      11.2992     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6697      2.00000
      2      -3.4878      2.00000
      3      -2.8548      2.00000
      4      -0.6326      2.00000
      5       3.4538      2.00000
      6       4.3618      2.00000
      7       4.6152      2.00000
      8       5.0032      2.00000
      9       5.1736      2.00000
     10       6.1445      2.06454
     11       6.4511      0.75464
     12       6.6085     -0.03375
     13       7.0814     -0.00003
     14       8.5465     -0.00000
     15       8.6578     -0.00000
     16      10.4254     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5704      2.00000
      2      -3.3820      2.00000
      3      -2.8288      2.00000
      4      -0.6577      2.00000
      5       2.8938      2.00000
      6       3.5898      2.00000
      7       4.5965      2.00000
      8       4.7337      2.00000
      9       4.8144      2.00000
     10       6.2310      2.03926
     11       6.5518      0.11730
     12       6.9532     -0.00111
     13       8.1053     -0.00000
     14       8.4190     -0.00000
     15       9.7824     -0.00000
     16      10.2961     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2829      2.00000
      2      -3.0821      2.00000
      3      -2.7941      2.00000
      4      -0.8244      2.00000
      5       1.9576      2.00000
      6       2.8550      2.00000
      7       3.4193      2.00000
      8       4.5797      2.00000
      9       4.7635      2.00000
     10       5.5123      2.00000
     11       6.8505     -0.00978
     12       8.2661     -0.00000
     13       9.3837     -0.00000
     14       9.5582     -0.00000
     15       9.9847     -0.00000
     16      10.3405     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8461      2.00000
      2      -2.9855      2.00000
      3      -2.5263      2.00000
      4      -1.2720      2.00000
      5       1.4580      2.00000
      6       2.2940      2.00000
      7       2.6951      2.00000
      8       3.9502      2.00000
      9       4.9154      2.00000
     10       5.2093      2.00000
     11       7.3728     -0.00000
     12       8.6370     -0.00000
     13       9.6466     -0.00000
     14       9.7875     -0.00000
     15      10.1203     -0.00000
     16      11.0145     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3538      2.00000
      2      -3.3538      2.00000
      3      -1.9076      2.00000
      4      -1.9076      2.00000
      5       1.5942      2.00000
      6       1.5942      2.00000
      7       3.1297      2.00000
      8       3.1297      2.00000
      9       5.1325      2.00000
     10       5.1325      2.00000
     11       7.9830     -0.00000
     12       7.9830     -0.00000
     13       9.6261     -0.00000
     14       9.6261     -0.00000
     15      10.8312     -0.00000
     16      10.8312     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0769      2.00000
      2      -3.8567      2.00000
      3      -2.0533      2.00000
      4       0.0970      2.00000
      5       3.3883      2.00000
      6       3.8637      2.00000
      7       4.2748      2.00000
      8       4.7618      2.00000
      9       4.8589      2.00000
     10       5.6005      2.00000
     11       6.5758      0.03588
     12       7.6410     -0.00000
     13       7.7099     -0.00000
     14       8.9793     -0.00000
     15       9.6423     -0.00000
     16      10.5868     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9705      2.00000
      2      -3.7460      2.00000
      3      -2.1047      2.00000
      4      -0.0680      2.00000
      5       2.7107      2.00000
      6       3.5962      2.00000
      7       4.2548      2.00000
      8       4.9007      2.00000
      9       5.0646      2.00000
     10       6.1527      2.06715
     11       6.5411      0.16266
     12       6.7325     -0.05039
     13       8.4262     -0.00000
     14       9.1703     -0.00000
     15       9.6100     -0.00000
     16      10.7200     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6573      2.00000
      2      -3.4202      2.00000
      3      -2.3315      2.00000
      4      -0.5869      2.00000
      5       2.0437      2.00000
      6       3.2695      2.00000
      7       4.3277      2.00000
      8       4.3769      2.00000
      9       5.1032      2.00000
     10       6.1660      2.07008
     11       6.3848      1.30672
     12       7.4528     -0.00000
     13       8.6450     -0.00000
     14       9.1080     -0.00000
     15      10.1049     -0.00000
     16      10.4769     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1583      2.00000
      2      -2.9882      2.00000
      3      -2.7309      2.00000
      4      -1.3483      2.00000
      5       1.9158      2.00000
      6       3.2223      2.00000
      7       3.4787      2.00000
      8       4.5204      2.00000
      9       5.1435      2.00000
     10       5.4197      2.00000
     11       6.8678     -0.00708
     12       8.0240     -0.00000
     13       8.5138     -0.00000
     14       9.4982     -0.00000
     15       9.7699     -0.00000
     16      10.4739     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5267      2.00000
      2      -3.5267      2.00000
      3      -2.1484      2.00000
      4      -2.1484      2.00000
      5       2.3603      2.00000
      6       2.3603      2.00000
      7       4.0554      2.00000
      8       4.0554      2.00000
      9       5.1821      2.00000
     10       5.1821      2.00000
     11       7.4452     -0.00000
     12       7.4452     -0.00000
     13       9.1040     -0.00000
     14       9.1040     -0.00000
     15      10.1068     -0.00000
     16      10.1068     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3681      2.00000
      2      -4.0940      2.00000
      3      -1.2515      2.00000
      4       0.6556      2.00000
      5       3.2756      2.00000
      6       3.5105      2.00000
      7       3.8040      2.00000
      8       4.4834      2.00000
      9       5.0308      2.00000
     10       5.0682      2.00000
     11       6.8642     -0.00759
     12       8.4116     -0.00000
     13       8.5526     -0.00000
     14       8.7800     -0.00000
     15      10.0744     -0.00000
     16      10.5528     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2579      2.00000
      2      -3.9809      2.00000
      3      -1.4489      2.00000
      4       0.3133      2.00000
      5       2.8317      2.00000
      6       3.7148      2.00000
      7       4.1418      2.00000
      8       4.2290      2.00000
      9       5.1882      2.00000
     10       5.7395      2.00002
     11       6.8273     -0.01461
     12       7.4128     -0.00000
     13       8.6976     -0.00000
     14       9.3189     -0.00000
     15       9.7918     -0.00000
     16      10.3491     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9307      2.00000
      2      -3.6457      2.00000
      3      -2.0289      2.00000
      4      -0.4849      2.00000
      5       2.5755      2.00000
      6       4.0021      2.00000
      7       4.2130      2.00000
      8       4.7180      2.00000
      9       5.3613      2.00000
     10       5.9826      2.00808
     11       6.7454     -0.04441
     12       6.8482     -0.01018
     13       8.6624     -0.00000
     14       8.7845     -0.00000
     15       9.2464     -0.00000
     16      10.5028     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3993      2.00000
      2      -3.1404      2.00000
      3      -2.7938      2.00000
      4      -1.4270      2.00000
      5       2.8123      2.00000
      6       4.3090      2.00000
      7       4.4271      2.00000
      8       4.6630      2.00000
      9       5.2995      2.00000
     10       5.8800      2.00087
     11       6.4468      0.78982
     12       7.3154     -0.00000
     13       7.7775     -0.00000
     14       8.5601     -0.00000
     15       8.8125     -0.00000
     16       9.9487     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6951      2.00000
      2      -3.6951      2.00000
      3      -2.3174      2.00000
      4      -2.3174      2.00000
      5       3.4536      2.00000
      6       3.4536      2.00000
      7       4.8295      2.00000
      8       4.8295      2.00000
      9       5.5040      2.00000
     10       5.5040      2.00000
     11       6.7695     -0.03375
     12       6.7695     -0.03375
     13       8.0395     -0.00000
     14       8.0395     -0.00000
     15       9.2257     -0.00000
     16       9.2257     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.817 -67.387   0.027  -0.018  -0.000   0.044  -0.028  -0.000
-67.387 116.474  -0.045   0.029   0.000  -0.072   0.047   0.000
  0.027  -0.045   9.193   0.001   0.000  14.640   0.002   0.000
 -0.018   0.029   0.001   9.196  -0.000   0.002  14.645  -0.000
 -0.000   0.000   0.000  -0.000   9.194   0.000  -0.000  14.642
  0.044  -0.072  14.640   0.002   0.000  23.324   0.003   0.000
 -0.028   0.047   0.002  14.645  -0.000   0.003  23.332  -0.000
 -0.000   0.000   0.000  -0.000  14.642   0.000  -0.000  23.327
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.010  -0.084   0.062   0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.010   0.005   0.043  -0.029  -0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.084   0.043   2.629  -0.068   0.000  -0.638   0.012  -0.000  -0.000   0.003  -0.031   0.000  -0.005
  0.062  -0.029  -0.068   2.520   0.000   0.012  -0.629   0.000   0.000   0.056  -0.121   0.000   0.007
  0.000   0.000   0.000   0.000   2.667   0.000   0.000  -0.672   0.100   0.000   0.000   0.016   0.000
  0.011  -0.011  -0.638   0.012   0.000   0.187  -0.002   0.000  -0.000  -0.000   0.007   0.000   0.002
 -0.010   0.008   0.012  -0.629   0.000  -0.002   0.184  -0.000  -0.000  -0.014   0.030   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.672  -0.000   0.000   0.201  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.100   0.000   0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.003   0.056   0.000  -0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.121   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
 -0.000   0.000   0.000   0.000   0.016   0.000  -0.000  -0.003   0.002  -0.000   0.000   0.007   0.000
  0.002   0.000  -0.005   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0342: real time    0.0342
    STRESS:  cpu time    0.1090: real time    0.1091
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48905    -7.48905    -7.48905
  Ewald    -193.08295  -209.97368  -233.26985     0.00000     0.14028     0.00000
  Hartree    18.41940    13.07692    -0.73607    -0.00000     0.88847    -0.00000
  E(xc)     -79.79218   -79.82746   -80.05517    -0.00000     0.00678     0.00000
  Local    -133.76977  -112.76389   -75.36902     0.00000    -1.75648    -0.00000
  n-local   331.22380   331.04703   331.61641     0.40374     0.13277    -0.56275
  augment   -68.55722   -68.78216   -68.87570     0.00000    -0.13496    -0.00000
  Kinetic   133.06398   134.76732   134.15416     0.72581     0.65767    -0.39557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01601     0.05503    -0.02430     0.00000    -0.06546     0.00000
  in kB       0.20139     0.69242    -0.30571     0.00000    -0.82372     0.00000
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.33
      direct lattice vectors                 reciprocal lattice vectors
     4.408158651  0.000000000  0.000000000     0.226852089  0.000000000  0.000000000
     0.000000000  4.522591064 -0.014458707     0.000000000  0.220968454 -0.044958814
     0.000000000  1.298661029  6.382800096     0.000000000  0.000500551  0.156569208

  length of vectors
     4.408158651  4.522614176  6.513574866     0.226852089  0.225495792  0.156570008


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.523E-13 0.886E+01 -.206E+02   -.183E-14 -.125E+02 0.230E+02   -.278E-16 0.364E+01 -.247E+01   0.226E-16 -.195E-03 -.911E-04
   -.453E-13 -.391E+01 -.231E+02   0.171E-14 0.686E+01 0.281E+02   -.694E-17 -.293E+01 -.496E+01   -.444E-15 0.112E-03 -.180E-03
   -.546E-13 0.391E+01 0.231E+02   -.298E-14 -.686E+01 -.281E+02   0.694E-17 0.293E+01 0.496E+01   0.213E-15 -.112E-03 0.180E-03
   -.344E-13 -.886E+01 0.206E+02   0.338E-14 0.125E+02 -.230E+02   0.278E-16 -.364E+01 0.247E+01   -.592E-15 0.195E-03 0.911E-04
 -----------------------------------------------------------------------------------------------
   -.187E-12 0.355E-05 0.190E-04   0.276E-15 0.000E+00 0.711E-14   0.000E+00 0.888E-15 0.000E+00   -.801E-15 0.663E-10 -.523E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30612      3.86990      4.35605         0.000000     -0.017429     -0.016201
      1.10204      1.27769      4.86599         0.000000      0.021248     -0.026840
      3.30612      4.54356      1.50235         0.000000     -0.021248      0.026840
      1.10204      1.95135      2.01229         0.000000      0.017429      0.016201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000004      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.10941319 eV

  energy  without entropy=      -16.11380847  energy(sigma->0) =      -16.11087828
 
 d Force = 0.2307272E-03[ 0.201E-03, 0.260E-03]  d Energy = 0.4406847E-03-0.210E-03
 d Force =-0.7231344E-01[-0.726E-01,-0.720E-01]  d Ewald  = 0.1484180E+00-0.221E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000441  1 .order   -0.000439   -0.000517   -0.000362
  (g-gl).g = 0.485E-03      g.g   = 0.508E-03  gl.gl    = 0.237E-02
 g(Force)  = 0.264E-03   g(Stress)= 0.244E-03 ortho     = 0.229E-04
 gamma     =   0.20463
 trial     =   1.00763
 opt step  =   3.36464  (harmonic =   3.36464) maximal distance =0.00616429
 next E    =   -16.109835   (d E  =  -0.00086)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0039
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.2585: real time    4.3254


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0088
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9205: real time    0.9250
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9352: real time    0.9455

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) :-0.7919302E-03  (-0.5604045E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2027070 magnetization 

 Broyden mixing:
  rms(total) = 0.10907E-01    rms(broyden)= 0.10907E-01
  rms(prec ) = 0.20749E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.50869190
  Ewald energy   TEWEN  =      -636.67612036
  -Hartree energ DENC   =       -30.96401093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86932222
  PAW double counting   =      1129.21740008     -913.58668392
  entropy T*S    EENTRO =         0.00444481
  eigenvalues    EBANDS =        27.46999588
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11020501 eV

  energy without entropy =      -16.11464982  energy(sigma->0) =      -16.11168661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9632: real time    0.9685
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9769: real time    0.9908

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.2124567E-03  (-0.1583101E-03)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2020607 magnetization 

 Broyden mixing:
  rms(total) = 0.65561E-02    rms(broyden)= 0.65561E-02
  rms(prec ) = 0.12520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9700
  1.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.50869190
  Ewald energy   TEWEN  =      -636.67612036
  -Hartree energ DENC   =       -30.91887997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86444936
  PAW double counting   =      1131.30627152     -915.67599625
  entropy T*S    EENTRO =         0.00446201
  eigenvalues    EBANDS =        27.42062821
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10999255 eV

  energy without entropy =      -16.11445457  energy(sigma->0) =      -16.11147989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9543: real time    0.9591
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9828

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.1674710E-03  (-0.3401287E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2035307 magnetization 

 Broyden mixing:
  rms(total) = 0.13648E-02    rms(broyden)= 0.13648E-02
  rms(prec ) = 0.19861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  0.9888  2.1458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.50869190
  Ewald energy   TEWEN  =      -636.67612036
  -Hartree energ DENC   =       -30.86274979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.85608463
  PAW double counting   =      1134.51451114     -918.88502080
  entropy T*S    EENTRO =         0.00447395
  eigenvalues    EBANDS =        27.35707376
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10982508 eV

  energy without entropy =      -16.11429903  energy(sigma->0) =      -16.11131640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7833: real time    0.7860
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7972: real time    0.8102

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2117063E-05  (-0.2338445E-05)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2036626 magnetization 

 Broyden mixing:
  rms(total) = 0.99267E-03    rms(broyden)= 0.99267E-03
  rms(prec ) = 0.12236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7069
  0.9097  2.1056  2.1056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.50869190
  Ewald energy   TEWEN  =      -636.67612036
  -Hartree energ DENC   =       -30.86064944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.85523642
  PAW double counting   =      1134.04239542     -918.41382816
  entropy T*S    EENTRO =         0.00447439
  eigenvalues    EBANDS =        27.35504573
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10982720 eV

  energy without entropy =      -16.11430159  energy(sigma->0) =      -16.11131866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0118: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5961: real time    0.5977
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6104: real time    0.6124

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3115842E-06  (-0.1313423E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2036626 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.50869190
  Ewald energy   TEWEN  =      -636.67612036
  -Hartree energ DENC   =       -30.86086349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.85495040
  PAW double counting   =      1133.27809510     -917.65041952
  entropy T*S    EENTRO =         0.00447473
  eigenvalues    EBANDS =        27.35586480
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.10982751 eV

  energy without entropy =      -16.11430224  energy(sigma->0) =      -16.11131909


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.3815       2 -86.5034       3 -86.5034       4 -86.3815
 
 
 
 E-fermi :   6.4592     XC(G=0):  -9.3248     alpha+bet :-11.2754


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7681      2.00000
      2      -3.3884      2.00000
      3      -0.7720      2.00000
      4       0.1035      2.00000
      5       2.2462      2.00000
      6       3.0693      2.00000
      7       3.7134      2.00000
      8       4.3009      2.00000
      9       5.0909      2.00000
     10       6.4009      1.47027
     11       8.5402     -0.00000
     12       9.2094     -0.00000
     13       9.3238     -0.00000
     14       9.4227     -0.00000
     15       9.6077     -0.00000
     16      10.0477     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6542      2.00000
      2      -3.2786      2.00000
      3      -1.1720      2.00000
      4       0.0494      2.00000
      5       2.1169      2.00000
      6       3.2305      2.00000
      7       3.7523      2.00000
      8       4.5372      2.00000
      9       5.1760      2.00000
     10       5.9831      2.00389
     11       8.6180     -0.00000
     12       9.0231     -0.00000
     13       9.2559     -0.00000
     14       9.5157     -0.00000
     15       9.5419     -0.00000
     16       9.8207     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3146      2.00000
      2      -2.9556      2.00000
      3      -2.0659      2.00000
      4      -0.2645      2.00000
      5       1.9940      2.00000
      6       3.5756      2.00000
      7       4.0185      2.00000
      8       5.0320      2.00000
      9       5.1589      2.00000
     10       5.4021      2.00000
     11       7.8287     -0.00000
     12       8.0131     -0.00000
     13       9.1143     -0.00000
     14       9.2102     -0.00000
     15       9.8448     -0.00000
     16       9.9795     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7575      2.00000
      2      -3.0861      2.00000
      3      -2.4096      2.00000
      4      -0.9358      2.00000
      5       2.2724      2.00000
      6       3.6078      2.00000
      7       4.5623      2.00000
      8       4.6180      2.00000
      9       5.5451      2.00000
     10       5.6299      2.00000
     11       6.9091     -0.00658
     12       7.1995     -0.00000
     13       8.3087     -0.00000
     14       8.3784     -0.00000
     15       9.9910     -0.00000
     16      10.0929     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0008      2.00000
      2      -4.0008      2.00000
      3      -1.7180      2.00000
      4      -1.7180      2.00000
      5       2.8980      2.00000
      6       2.8980      2.00000
      7       5.0738      2.00000
      8       5.0738      2.00000
      9       5.3477      2.00000
     10       5.3477      2.00000
     11       6.9412     -0.00343
     12       6.9412     -0.00343
     13       7.8017     -0.00000
     14       7.8017     -0.00000
     15      10.1137     -0.00000
     16      10.1137     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6680      2.00000
      2      -3.3134      2.00000
      3      -1.1565      2.00000
      4       0.0586      2.00000
      5       2.0666      2.00000
      6       3.1880      2.00000
      7       3.8137      2.00000
      8       4.8472      2.00000
      9       5.1884      2.00000
     10       6.1870      2.06621
     11       8.4144     -0.00000
     12       8.8626     -0.00000
     13       8.9666     -0.00000
     14       9.1714     -0.00000
     15       9.6867     -0.00000
     16       9.8669     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5550      2.00000
      2      -3.2047      2.00000
      3      -1.4119      2.00000
      4      -0.0478      2.00000
      5       2.0352      2.00000
      6       2.9339      2.00000
      7       4.2573      2.00000
      8       4.4307      2.00000
      9       5.7533      2.00001
     10       5.8784      2.00032
     11       7.6434     -0.00000
     12       8.7027     -0.00000
     13       8.9541     -0.00000
     14       9.5758     -0.00000
     15       9.6842     -0.00000
     16      10.0154     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2186      2.00000
      2      -2.8850      2.00000
      3      -2.1220      2.00000
      4      -0.3660      2.00000
      5       2.0887      2.00000
      6       2.7911      2.00000
      7       4.2106      2.00000
      8       4.7642      2.00000
      9       5.3852      2.00000
     10       5.8363      2.00010
     11       7.0215     -0.00052
     12       8.2405     -0.00000
     13       8.6483     -0.00000
     14       9.5424     -0.00000
     15       9.9205     -0.00000
     16      10.4384     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6688      2.00000
      2      -3.0486      2.00000
      3      -2.3538      2.00000
      4      -0.9563      2.00000
      5       2.3608      2.00000
      6       3.0482      2.00000
      7       3.9732      2.00000
      8       4.5582      2.00000
      9       4.9290      2.00000
     10       5.7318      2.00000
     11       7.0221     -0.00051
     12       8.0820     -0.00000
     13       8.3467     -0.00000
     14       9.0585     -0.00000
     15       9.9157     -0.00000
     16      10.1965     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9282      2.00000
      2      -3.9282      2.00000
      3      -1.6843      2.00000
      4      -1.6843      2.00000
      5       2.9080      2.00000
      6       2.9080      2.00000
      7       3.9616      2.00000
      8       3.9616      2.00000
      9       5.2900      2.00000
     10       5.2900      2.00000
     11       7.5041     -0.00000
     12       7.5041     -0.00000
     13       8.6856     -0.00000
     14       8.6856     -0.00000
     15       9.8901     -0.00000
     16       9.8901     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3772      2.00000
      2      -3.1126      2.00000
      3      -1.9501      2.00000
      4      -0.2858      2.00000
      5       2.0340      2.00000
      6       3.5329      2.00000
      7       4.2088      2.00000
      8       5.4511      2.00000
      9       5.5133      2.00000
     10       5.8319      2.00009
     11       7.6602     -0.00000
     12       7.8368     -0.00000
     13       8.4264     -0.00000
     14       9.0994     -0.00000
     15       9.2242     -0.00000
     16       9.8427     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2672      2.00000
      2      -3.0067      2.00000
      3      -2.0269      2.00000
      4      -0.3716      2.00000
      5       2.1164      2.00000
      6       2.7674      2.00000
      7       4.4027      2.00000
      8       5.1332      2.00000
      9       5.4437      2.00000
     10       6.1210      2.03791
     11       6.9906     -0.00111
     12       8.0360     -0.00000
     13       8.3318     -0.00000
     14       9.2408     -0.00000
     15       9.6174     -0.00000
     16      10.3796     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9417      2.00000
      2      -2.6964      2.00000
      3      -2.3502      2.00000
      4      -0.6271      2.00000
      5       2.1951      2.00000
      6       2.3811      2.00000
      7       3.6378      2.00000
      8       4.4901      2.00000
      9       5.0771      2.00000
     10       6.1203      2.03758
     11       7.0982     -0.00006
     12       7.8362     -0.00000
     13       8.5477     -0.00000
     14       9.5906     -0.00000
     15      10.5397     -0.00000
     16      10.9869     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4171      2.00000
      2      -2.9809      2.00000
      3      -2.2087      2.00000
      4      -1.0385      2.00000
      5       2.1174      2.00000
      6       2.6931      2.00000
      7       3.3795      2.00000
      8       3.7237      2.00000
      9       4.2678      2.00000
     10       5.2649      2.00000
     11       7.9128     -0.00000
     12       8.1926     -0.00000
     13       8.8074     -0.00000
     14       9.8821     -0.00000
     15      10.3639     -0.00000
     16      11.2621     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7328      2.00000
      2      -3.7328      2.00000
      3      -1.6105      2.00000
      4      -1.6105      2.00000
      5       2.4768      2.00000
      6       2.4768      2.00000
      7       3.4112      2.00000
      8       3.4112      2.00000
      9       4.3834      2.00000
     10       4.3834      2.00000
     11       8.3682     -0.00000
     12       8.3682     -0.00000
     13       9.2649     -0.00000
     14       9.2649     -0.00000
     15      10.7613     -0.00000
     16      10.7613     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9460      2.00000
      2      -3.0662      2.00000
      3      -2.5213      2.00000
      4      -0.8339      2.00000
      5       2.3823      2.00000
      6       4.0464      2.00000
      7       4.6092      2.00000
      8       4.8373      2.00000
      9       5.6890      2.00000
     10       6.6148      0.03136
     11       6.8263     -0.02619
     12       6.9436     -0.00326
     13       8.3201     -0.00000
     14       8.4116     -0.00000
     15       8.5843     -0.00000
     16       9.7827     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8419      2.00000
      2      -2.9881      2.00000
      3      -2.4907      2.00000
      4      -0.8398      2.00000
      5       2.4863      2.00000
      6       2.9705      2.00000
      7       4.5421      2.00000
      8       4.6005      2.00000
      9       5.2366      2.00000
     10       6.1765      2.06256
     11       6.9232     -0.00497
     12       7.8902     -0.00000
     13       8.2419     -0.00000
     14       8.5444     -0.00000
     15       9.5014     -0.00000
     16      10.1623     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5375      2.00000
      2      -2.8505      2.00000
      3      -2.3823      2.00000
      4      -0.9158      2.00000
      5       2.0279      2.00000
      6       2.7748      2.00000
      7       3.3646      2.00000
      8       3.8615      2.00000
      9       4.5356      2.00000
     10       5.5716      2.00000
     11       7.4248     -0.00000
     12       8.0522     -0.00000
     13       8.8934     -0.00000
     14       9.8899     -0.00000
     15      10.1950     -0.00000
     16      11.3026     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0636      2.00000
      2      -3.0087      2.00000
      3      -2.0458      2.00000
      4      -1.1523      2.00000
      5       1.6506      2.00000
      6       2.4689      2.00000
      7       2.9852      2.00000
      8       3.4220      2.00000
      9       3.9295      2.00000
     10       4.7490      2.00000
     11       7.2787     -0.00000
     12       8.2753     -0.00000
     13       9.5667     -0.00000
     14      11.0997     -0.00000
     15      11.3162     -0.00000
     16      11.6818     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4969      2.00000
      2      -3.4969      2.00000
      3      -1.5636      2.00000
      4      -1.5636      2.00000
      5       1.8271      2.00000
      6       1.8271      2.00000
      7       3.1916      2.00000
      8       3.1916      2.00000
      9       4.0667      2.00000
     10       4.0667      2.00000
     11       7.6328     -0.00000
     12       7.6328     -0.00000
     13      10.7507     -0.00000
     14      10.7507     -0.00000
     15      11.8148     -0.00000
     16      11.8148     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6451      2.00000
      2      -3.4009      2.00000
      3      -2.4372      2.00000
      4      -1.1374      2.00000
      5       2.6963      2.00000
      6       4.1189      2.00000
      7       4.4125      2.00000
      8       5.4536      2.00000
      9       5.5707      2.00000
     10       5.8316      2.00008
     11       6.7844     -0.04372
     12       7.6475     -0.00000
     13       7.7729     -0.00000
     14       7.9720     -0.00000
     15       8.4047     -0.00000
     16       9.7574     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5463      2.00000
      2      -3.3285      2.00000
      3      -2.3830      2.00000
      4      -1.1060      2.00000
      5       2.7926      2.00000
      6       3.2566      2.00000
      7       4.1521      2.00000
      8       4.2138      2.00000
      9       5.3028      2.00000
     10       6.3247      1.89984
     11       6.9354     -0.00387
     12       7.6368     -0.00000
     13       8.0324     -0.00000
     14       8.8531     -0.00000
     15       9.5024     -0.00000
     16       9.7294     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2618      2.00000
      2      -3.1630      2.00000
      3      -2.2342      2.00000
      4      -1.0699      2.00000
      5       2.1014      2.00000
      6       2.8748      2.00000
      7       3.1875      2.00000
      8       3.9776      2.00000
      9       4.1060      2.00000
     10       5.1589      2.00000
     11       7.4481     -0.00000
     12       8.7159     -0.00000
     13       8.8395     -0.00000
     14       9.3491     -0.00000
     15      10.8285     -0.00000
     16      10.9816     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8364      2.00000
      2      -3.1102      2.00000
      3      -1.9718      2.00000
      4      -1.1940      2.00000
      5       1.5176      2.00000
      6       2.1209      2.00000
      7       3.0351      2.00000
      8       3.5478      2.00000
      9       3.6269      2.00000
     10       4.5952      2.00000
     11       7.0813     -0.00010
     12       7.9376     -0.00000
     13      10.6259     -0.00000
     14      10.7457     -0.00000
     15      11.6355     -0.00000
     16      12.0134      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3811      2.00000
      2      -3.3811      2.00000
      3      -1.5616      2.00000
      4      -1.5616      2.00000
      5       1.5983      2.00000
      6       1.5983      2.00000
      7       2.9751      2.00000
      8       2.9751      2.00000
      9       4.1456      2.00000
     10       4.1456      2.00000
     11       7.2855     -0.00000
     12       7.2855     -0.00000
     13      11.5674     -0.00000
     14      11.5674     -0.00000
     15      11.8361     -0.00000
     16      11.8361     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6770      2.00000
      2      -3.6718      2.00000
      3      -0.8008      2.00000
      4       0.4395      2.00000
      5       2.5282      2.00000
      6       3.1704      2.00000
      7       3.4985      2.00000
      8       4.4902      2.00000
      9       4.8649      2.00000
     10       6.3151      1.93346
     11       8.0641     -0.00000
     12       8.3579     -0.00000
     13       9.0774     -0.00000
     14       9.5938     -0.00000
     15      10.0761     -0.00000
     16      10.3061     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5634      2.00000
      2      -3.5603      2.00000
      3      -1.1639      2.00000
      4       0.2671      2.00000
      5       2.4187      2.00000
      6       3.3363      2.00000
      7       3.5640      2.00000
      8       4.6341      2.00000
      9       5.0498      2.00000
     10       6.1364      2.04485
     11       8.0969     -0.00000
     12       8.4750     -0.00000
     13       8.8860     -0.00000
     14       9.2872     -0.00000
     15       9.7151     -0.00000
     16      10.0762     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2254      2.00000
      2      -3.2309      2.00000
      3      -2.0148      2.00000
      4      -0.2819      2.00000
      5       2.3932      2.00000
      6       3.7119      2.00000
      7       3.8691      2.00000
      8       4.9096      2.00000
      9       5.4024      2.00000
     10       5.6546      2.00000
     11       7.7275     -0.00000
     12       7.9751     -0.00000
     13       8.3860     -0.00000
     14       8.8441     -0.00000
     15       9.6880     -0.00000
     16       9.8456     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6715      2.00000
      2      -3.0347      2.00000
      3      -2.6498      2.00000
      4      -1.1031      2.00000
      5       2.7374      2.00000
      6       3.9416      2.00000
      7       4.4019      2.00000
      8       4.7975      2.00000
      9       5.4479      2.00000
     10       5.8445      2.00012
     11       6.8289     -0.02527
     12       7.1016     -0.00005
     13       8.2264     -0.00000
     14       8.7603     -0.00000
     15       8.8709     -0.00000
     16       9.4804     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9214      2.00000
      2      -3.9214      2.00000
      3      -1.9475      2.00000
      4      -1.9475      2.00000
      5       3.3588      2.00000
      6       3.3588      2.00000
      7       4.9798      2.00000
      8       4.9798      2.00000
      9       5.4745      2.00000
     10       5.4745      2.00000
     11       6.7268     -0.06753
     12       6.7268     -0.06753
     13       8.1480     -0.00000
     14       8.1480     -0.00000
     15       9.1551     -0.00000
     16       9.1551     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6039      2.00000
      2      -3.5214      2.00000
      3      -1.1059      2.00000
      4       0.2219      2.00000
      5       2.1743      2.00000
      6       3.2630      2.00000
      7       3.6348      2.00000
      8       4.8172      2.00000
      9       5.0118      2.00000
     10       6.5017      0.64870
     11       8.1894     -0.00000
     12       8.6130     -0.00000
     13       9.2308     -0.00000
     14       9.2778     -0.00000
     15       9.6660     -0.00000
     16       9.6806     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4913      2.00000
      2      -3.4108      2.00000
      3      -1.3757      2.00000
      4       0.1091      2.00000
      5       2.1975      2.00000
      6       2.8429      2.00000
      7       3.9609      2.00000
      8       4.5099      2.00000
      9       5.7998      2.00003
     10       6.1993      2.06938
     11       7.7449     -0.00000
     12       8.3052     -0.00000
     13       8.9098     -0.00000
     14       9.3938     -0.00000
     15       9.7312     -0.00000
     16      10.0930     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1565      2.00000
      2      -3.0848      2.00000
      3      -2.0863      2.00000
      4      -0.3119      2.00000
      5       2.3377      2.00000
      6       2.7044      2.00000
      7       3.8363      2.00000
      8       5.1589      2.00000
      9       5.4435      2.00000
     10       6.0069      2.00629
     11       6.9694     -0.00184
     12       8.1271     -0.00000
     13       8.6329     -0.00000
     14       9.1677     -0.00000
     15      10.0626     -0.00000
     16      10.4712     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6098      2.00000
      2      -3.0128      2.00000
      3      -2.5264      2.00000
      4      -1.0336      2.00000
      5       2.6899      2.00000
      6       2.9743      2.00000
      7       4.0533      2.00000
      8       4.6948      2.00000
      9       4.9627      2.00000
     10       5.5572      2.00000
     11       6.8084     -0.03316
     12       8.2564     -0.00000
     13       8.4647     -0.00000
     14       9.0501     -0.00000
     15       9.9562     -0.00000
     16      10.1838     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8753      2.00000
      2      -3.8753      2.00000
      3      -1.8322      2.00000
      4      -1.8322      2.00000
      5       3.1353      2.00000
      6       3.1353      2.00000
      7       4.1240      2.00000
      8       4.1240      2.00000
      9       5.0227      2.00000
     10       5.0227      2.00000
     11       7.3590     -0.00000
     12       7.3590     -0.00000
     13       9.2692     -0.00000
     14       9.2692     -0.00000
     15       9.5928     -0.00000
     16       9.5928     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3389      2.00000
      2      -3.2428      2.00000
      3      -1.8597      2.00000
      4      -0.3158      2.00000
      5       2.0165      2.00000
      6       3.5839      2.00000
      7       4.1257      2.00000
      8       5.3209      2.00000
      9       5.4362      2.00000
     10       6.4555      1.03124
     11       7.7952     -0.00000
     12       8.0718     -0.00000
     13       8.1099     -0.00000
     14       8.9146     -0.00000
     15       8.9908     -0.00000
     16      10.1293     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2294      2.00000
      2      -3.1348      2.00000
      3      -1.9567      2.00000
      4      -0.3604      2.00000
      5       2.1146      2.00000
      6       2.6910      2.00000
      7       4.1584      2.00000
      8       5.2615      2.00000
      9       5.9647      2.00262
     10       6.2501      2.05842
     11       6.8419     -0.02092
     12       7.9245     -0.00000
     13       8.3277     -0.00000
     14       9.4773     -0.00000
     15       9.6264     -0.00000
     16      10.2477     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9055      2.00000
      2      -2.8175      2.00000
      3      -2.3150      2.00000
      4      -0.5606      2.00000
      5       2.0404      2.00000
      6       2.4363      2.00000
      7       3.3593      2.00000
      8       4.8706      2.00000
      9       5.2970      2.00000
     10       5.8925      2.00046
     11       7.0068     -0.00075
     12       8.3987     -0.00000
     13       8.6593     -0.00000
     14       9.8590     -0.00000
     15      10.3167     -0.00000
     16      10.6724     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3842      2.00000
      2      -2.9599      2.00000
      3      -2.3067      2.00000
      4      -1.0205      2.00000
      5       2.0252      2.00000
      6       2.7304      2.00000
      7       3.2297      2.00000
      8       3.8658      2.00000
      9       4.4198      2.00000
     10       5.0127      2.00000
     11       8.0241     -0.00000
     12       8.7971     -0.00000
     13       9.5631     -0.00000
     14       9.8001     -0.00000
     15      10.2870     -0.00000
     16      10.8843     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7055      2.00000
      2      -3.7055      2.00000
      3      -1.6678      2.00000
      4      -1.6678      2.00000
      5       2.4577      2.00000
      6       2.4577      2.00000
      7       3.5229      2.00000
      8       3.5229      2.00000
      9       4.2089      2.00000
     10       4.2089      2.00000
     11       8.8802     -0.00000
     12       8.8802     -0.00000
     13       9.5367     -0.00000
     14       9.5367     -0.00000
     15      10.7209     -0.00000
     16      10.7209     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9222      2.00000
      2      -3.0456      2.00000
      3      -2.5642      2.00000
      4      -0.9157      2.00000
      5       2.2560      2.00000
      6       4.0850      2.00000
      7       4.7581      2.00000
      8       5.4314      2.00000
      9       5.6167      2.00000
     10       6.5563      0.27551
     11       6.8657     -0.01438
     12       7.0430     -0.00029
     13       7.8564     -0.00000
     14       8.2498     -0.00000
     15       8.2839     -0.00000
     16      10.5009     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8186      2.00000
      2      -2.9524      2.00000
      3      -2.5538      2.00000
      4      -0.8981      2.00000
      5       2.3355      2.00000
      6       2.9431      2.00000
      7       4.4534      2.00000
      8       5.2061      2.00000
      9       5.5763      2.00000
     10       6.1465      2.04954
     11       6.5868      0.12729
     12       7.5186     -0.00000
     13       8.4661     -0.00000
     14       8.6851     -0.00000
     15       9.4057     -0.00000
     16      10.4702     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5161      2.00000
      2      -2.7753      2.00000
      3      -2.4957      2.00000
      4      -0.9093      2.00000
      5       1.8955      2.00000
      6       2.5633      2.00000
      7       3.4380      2.00000
      8       3.9318      2.00000
      9       4.9024      2.00000
     10       5.4586      2.00000
     11       7.6876     -0.00000
     12       8.1155     -0.00000
     13       9.5340     -0.00000
     14       9.7873     -0.00000
     15      10.1789     -0.00000
     16      10.7305     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0455      2.00000
      2      -2.9806      2.00000
      3      -2.1054      2.00000
      4      -1.1113      2.00000
      5       1.4999      2.00000
      6       2.3577      2.00000
      7       2.9207      2.00000
      8       3.4773      2.00000
      9       3.9024      2.00000
     10       4.8024      2.00000
     11       8.0580     -0.00000
     12       9.1705     -0.00000
     13       9.7238     -0.00000
     14      10.2811     -0.00000
     15      10.9604     -0.00000
     16      11.4334     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4817      2.00000
      2      -3.4817      2.00000
      3      -1.5663      2.00000
      4      -1.5663      2.00000
      5       1.7402      2.00000
      6       1.7402      2.00000
      7       3.0757      2.00000
      8       3.0757      2.00000
      9       4.1053      2.00000
     10       4.1053      2.00000
     11       8.6068     -0.00000
     12       8.6068     -0.00000
     13      10.5324     -0.00000
     14      10.5324     -0.00000
     15      11.1813     -0.00000
     16      11.1813     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5741      2.00000
      2      -3.3369      2.00000
      3      -2.7478      2.00000
      4      -1.0411      2.00000
      5       2.6997      2.00000
      6       4.4982      2.00000
      7       4.7573      2.00000
      8       5.5170      2.00000
      9       5.5759      2.00000
     10       5.8088      2.00004
     11       6.5041      0.62999
     12       7.0518     -0.00023
     13       7.4391     -0.00000
     14       8.0932     -0.00000
     15       8.2296     -0.00000
     16      10.4632     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4765      2.00000
      2      -3.2661      2.00000
      3      -2.6794      2.00000
      4      -1.0173      2.00000
      5       2.7036      2.00000
      6       3.3922      2.00000
      7       4.2996      2.00000
      8       4.6317      2.00000
      9       5.1815      2.00000
     10       6.2462      2.06124
     11       6.9624     -0.00215
     12       7.1653     -0.00001
     13       8.0588     -0.00000
     14       8.6528     -0.00000
     15       9.3968     -0.00000
     16      10.3384     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1962      2.00000
      2      -3.1125      2.00000
      3      -2.4739      2.00000
      4      -1.0102      2.00000
      5       2.0445      2.00000
      6       2.7194      2.00000
      7       3.4937      2.00000
      8       3.6301      2.00000
      9       4.7854      2.00000
     10       5.0529      2.00000
     11       7.3696     -0.00000
     12       8.7540     -0.00000
     13       9.3394     -0.00000
     14       9.4394     -0.00000
     15      10.1392     -0.00000
     16      11.0247     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7803      2.00000
      2      -3.0810      2.00000
      3      -2.1071      2.00000
      4      -1.1888      2.00000
      5       1.4255      2.00000
      6       1.9880      2.00000
      7       2.8776      2.00000
      8       3.7391      2.00000
      9       3.8034      2.00000
     10       4.7650      2.00000
     11       7.4639     -0.00000
     12       8.5697     -0.00000
     13      10.0064     -0.00000
     14      10.7610     -0.00000
     15      11.0769     -0.00000
     16      11.3687     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3424      2.00000
      2      -3.3424      2.00000
      3      -1.6154      2.00000
      4      -1.6154      2.00000
      5       1.4448      2.00000
      6       1.4448      2.00000
      7       2.9993      2.00000
      8       2.9993      2.00000
      9       4.3087      2.00000
     10       4.3087      2.00000
     11       7.8876     -0.00000
     12       7.8876     -0.00000
     13      10.5894     -0.00000
     14      10.5894     -0.00000
     15      11.6997     -0.00000
     16      11.6997     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8101      2.00000
      2      -3.1999      2.00000
      3      -2.8368      2.00000
      4      -0.5758      2.00000
      5       2.9732      2.00000
      6       4.1942      2.00000
      7       4.3767      2.00000
      8       5.0449      2.00000
      9       5.5092      2.00000
     10       6.4554      1.03210
     11       6.5556      0.27958
     12       6.6539     -0.04437
     13       7.3887     -0.00000
     14       8.7222     -0.00000
     15       8.7965     -0.00000
     16      10.1598     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7074      2.00000
      2      -3.0984      2.00000
      3      -2.8101      2.00000
      4      -0.6155      2.00000
      5       2.8276      2.00000
      6       3.3628      2.00000
      7       4.4009      2.00000
      8       4.4563      2.00000
      9       5.0449      2.00000
     10       6.2296      2.06890
     11       6.8783     -0.01159
     12       7.4708     -0.00000
     13       8.1377     -0.00000
     14       8.4099     -0.00000
     15       9.3311     -0.00000
     16      10.6110     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4083      2.00000
      2      -2.8578      2.00000
      3      -2.7348      2.00000
      4      -0.8077      2.00000
      5       2.0377      2.00000
      6       3.2357      2.00000
      7       3.4981      2.00000
      8       3.5751      2.00000
      9       4.7532      2.00000
     10       5.5822      2.00000
     11       7.2454     -0.00000
     12       8.0254     -0.00000
     13       8.9021     -0.00000
     14       9.5091     -0.00000
     15      10.0905     -0.00000
     16      11.3352     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9475      2.00000
      2      -2.9834      2.00000
      3      -2.3058      2.00000
      4      -1.2149      2.00000
      5       1.5724      2.00000
      6       2.3156      2.00000
      7       3.0918      2.00000
      8       3.9329      2.00000
      9       4.3282      2.00000
     10       4.7763      2.00000
     11       7.3307     -0.00000
     12       8.0336     -0.00000
     13       9.3887     -0.00000
     14      10.5628     -0.00000
     15      10.9711     -0.00000
     16      11.3217     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4125      2.00000
      2      -3.4125      2.00000
      3      -1.7487      2.00000
      4      -1.7487      2.00000
      5       1.6616      2.00000
      6       1.6616      2.00000
      7       3.4880      2.00000
      8       3.4880      2.00000
      9       4.4110      2.00000
     10       4.4110      2.00000
     11       7.5732     -0.00000
     12       7.5732     -0.00000
     13      10.1496     -0.00000
     14      10.1496     -0.00000
     15      11.3817     -0.00000
     16      11.3817     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2426      2.00000
      2      -3.4689      2.00000
      3      -2.0675      2.00000
      4       0.0398      2.00000
      5       2.7693      2.00000
      6       3.6777      2.00000
      7       4.0902      2.00000
      8       5.1708      2.00000
      9       5.2253      2.00000
     10       5.7745      2.00001
     11       7.2686     -0.00000
     12       7.6259     -0.00000
     13       7.7124     -0.00000
     14       8.8678     -0.00000
     15       9.6456     -0.00000
     16      10.2440     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1335      2.00000
      2      -3.3612      2.00000
      3      -2.1172      2.00000
      4      -0.1296      2.00000
      5       2.7597      2.00000
      6       2.9659      2.00000
      7       4.2137      2.00000
      8       4.8959      2.00000
      9       5.3890      2.00000
     10       6.0615      2.01661
     11       6.8603     -0.01570
     12       7.4350     -0.00000
     13       8.4786     -0.00000
     14       8.8817     -0.00000
     15       9.2249     -0.00000
     16      10.9664     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8111      2.00000
      2      -3.0460      2.00000
      3      -2.3560      2.00000
      4      -0.5941      2.00000
      5       2.1954      2.00000
      6       3.1742      2.00000
      7       3.6425      2.00000
      8       4.3149      2.00000
      9       5.1799      2.00000
     10       6.2790      2.02305
     11       6.8408     -0.02126
     12       7.7347     -0.00000
     13       8.4179     -0.00000
     14       8.6650     -0.00000
     15      10.3937     -0.00000
     16      11.1706     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2938      2.00000
      2      -2.9260      2.00000
      3      -2.5165      2.00000
      4      -1.2036      2.00000
      5       2.0000      2.00000
      6       3.1992      2.00000
      7       3.5519      2.00000
      8       3.8825      2.00000
      9       4.7685      2.00000
     10       5.4197      2.00000
     11       7.5451     -0.00000
     12       7.7036     -0.00000
     13       8.4776     -0.00000
     14       9.5554     -0.00000
     15      10.0489     -0.00000
     16      11.1362     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6270      2.00000
      2      -3.6270      2.00000
      3      -1.8823      2.00000
      4      -1.8823      2.00000
      5       2.3688      2.00000
      6       2.3688      2.00000
      7       4.1259      2.00000
      8       4.1259      2.00000
      9       4.5469      2.00000
     10       4.5469      2.00000
     11       7.7813     -0.00000
     12       7.7813     -0.00000
     13       9.0449     -0.00000
     14       9.0449     -0.00000
     15      10.5518     -0.00000
     16      10.5518     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5520      2.00000
      2      -3.6544      2.00000
      3      -1.2383      2.00000
      4       0.4279      2.00000
      5       2.6011      2.00000
      6       3.3136      2.00000
      7       3.7169      2.00000
      8       4.9211      2.00000
      9       4.9619      2.00000
     10       5.8875      2.00040
     11       7.6387     -0.00000
     12       8.2506     -0.00000
     13       8.7679     -0.00000
     14       8.7829     -0.00000
     15      10.1435     -0.00000
     16      10.3770     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4395      2.00000
      2      -3.5438      2.00000
      3      -1.4464      2.00000
      4       0.1721      2.00000
      5       2.5979      2.00000
      6       3.0020      2.00000
      7       4.2092      2.00000
      8       4.4283      2.00000
      9       5.6036      2.00000
     10       5.8845      2.00037
     11       7.4008     -0.00000
     12       7.7568     -0.00000
     13       8.6457     -0.00000
     14       9.3283     -0.00000
     15       9.6040     -0.00000
     16      10.5052     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1051      2.00000
      2      -3.2181      2.00000
      3      -2.0753      2.00000
      4      -0.4065      2.00000
      5       2.5203      2.00000
      6       2.9942      2.00000
      7       4.4130      2.00000
      8       4.7720      2.00000
      9       5.4630      2.00000
     10       5.8299      2.00008
     11       6.8458     -0.01972
     12       8.0150     -0.00000
     13       8.4487     -0.00000
     14       8.6654     -0.00000
     15       9.5055     -0.00000
     16      10.5876     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5596      2.00000
      2      -2.9890      2.00000
      3      -2.6419      2.00000
      4      -1.1628      2.00000
      5       2.6697      2.00000
      6       3.4653      2.00000
      7       4.0936      2.00000
      8       4.8307      2.00000
      9       5.0264      2.00000
     10       5.9206      2.00094
     11       6.8350     -0.02315
     12       8.1504     -0.00000
     13       8.2910     -0.00000
     14       8.4243     -0.00000
     15       8.6867     -0.00000
     16      10.0121     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8284      2.00000
      2      -3.8284      2.00000
      3      -1.9628      2.00000
      4      -1.9628      2.00000
      5       3.2466      2.00000
      6       3.2466      2.00000
      7       4.1563      2.00000
      8       4.1563      2.00000
      9       5.5581      2.00000
     10       5.5581      2.00000
     11       7.3718     -0.00000
     12       7.3718     -0.00000
     13       8.3670     -0.00000
     14       8.3670     -0.00000
     15       9.1589     -0.00000
     16       9.1589     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4810      2.00000
      2      -4.1235      2.00000
      3      -0.8146      2.00000
      4       0.8233      2.00000
      5       3.1788      2.00000
      6       3.3989      2.00000
      7       3.5878      2.00000
      8       4.4565      2.00000
      9       4.6588      2.00000
     10       5.3615      2.00000
     11       7.2204     -0.00000
     12       8.3310     -0.00000
     13       8.7447     -0.00000
     14       9.5554     -0.00000
     15      10.3447     -0.00000
     16      10.7215     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3688      2.00000
      2      -4.0091      2.00000
      3      -1.1374      2.00000
      4       0.4652      2.00000
      5       3.1203      2.00000
      6       3.4330      2.00000
      7       3.7430      2.00000
      8       4.6641      2.00000
      9       4.8836      2.00000
     10       5.5352      2.00000
     11       7.1750     -0.00001
     12       8.4825     -0.00000
     13       8.7131     -0.00000
     14       8.8896     -0.00000
     15       9.9955     -0.00000
     16      10.5114     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0351      2.00000
      2      -3.6695      2.00000
      3      -1.9193      2.00000
      4      -0.3967      2.00000
      5       3.2561      2.00000
      6       3.7045      2.00000
      7       4.0957      2.00000
      8       4.9125      2.00000
      9       5.4074      2.00000
     10       5.8747      2.00029
     11       6.8845     -0.01039
     12       7.6278     -0.00000
     13       7.8474     -0.00000
     14       8.9294     -0.00000
     15       9.7059     -0.00000
     16       9.8378     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4901      2.00000
      2      -3.1536      2.00000
      3      -2.8061      2.00000
      4      -1.3965      2.00000
      5       3.6964      2.00000
      6       4.2004      2.00000
      7       4.5603      2.00000
      8       4.9792      2.00000
      9       5.7395      2.00000
     10       5.8918      2.00045
     11       6.6115      0.04069
     12       6.8353     -0.02305
     13       7.2168     -0.00000
     14       8.5955     -0.00000
     15       8.7137     -0.00000
     16       9.0608     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7587      2.00000
      2      -3.7587      2.00000
      3      -2.3191      2.00000
      4      -2.3191      2.00000
      5       4.2849      2.00000
      6       4.2849      2.00000
      7       4.8909      2.00000
      8       4.8909      2.00000
      9       5.5695      2.00000
     10       5.5695      2.00000
     11       6.6190      0.02035
     12       6.6190      0.02035
     13       7.6894     -0.00000
     14       7.6894     -0.00000
     15       8.5811     -0.00000
     16       8.5811     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4111      2.00000
      2      -3.9824      2.00000
      3      -1.1539      2.00000
      4       0.5788      2.00000
      5       2.9376      2.00000
      6       3.4875      2.00000
      7       3.6528      2.00000
      8       4.6028      2.00000
      9       4.7926      2.00000
     10       5.7632      2.00001
     11       7.3367     -0.00000
     12       8.5142     -0.00000
     13       9.0300     -0.00000
     14       9.0442     -0.00000
     15       9.9108     -0.00000
     16      10.2304     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2999      2.00000
      2      -3.8688      2.00000
      3      -1.3804      2.00000
      4       0.3204      2.00000
      5       2.8212      2.00000
      6       3.1249      2.00000
      7       3.9255      2.00000
      8       4.4571      2.00000
      9       5.5697      2.00000
     10       5.9483      2.00181
     11       7.2430     -0.00000
     12       7.6602     -0.00000
     13       8.8535     -0.00000
     14       9.3126     -0.00000
     15       9.8830     -0.00000
     16      10.3895     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9696      2.00000
      2      -3.5325      2.00000
      3      -2.0099      2.00000
      4      -0.3924      2.00000
      5       2.6620      2.00000
      6       3.3717      2.00000
      7       3.7978      2.00000
      8       5.0457      2.00000
      9       5.8204      2.00006
     10       6.1070      2.03196
     11       6.7454     -0.06114
     12       7.2263     -0.00000
     13       8.4401     -0.00000
     14       8.9781     -0.00000
     15       9.5749     -0.00000
     16      10.4255     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4327      2.00000
      2      -3.0493      2.00000
      3      -2.7810      2.00000
      4      -1.3135      2.00000
      5       2.9741      2.00000
      6       3.7441      2.00000
      7       4.0833      2.00000
      8       4.6966      2.00000
      9       5.5002      2.00000
     10       5.7564      2.00001
     11       6.7730     -0.04897
     12       7.4235     -0.00000
     13       8.1465     -0.00000
     14       8.6054     -0.00000
     15       9.0014     -0.00000
     16      10.2573     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7184      2.00000
      2      -3.7184      2.00000
      3      -2.2037      2.00000
      4      -2.2037      2.00000
      5       3.6117      2.00000
      6       3.6117      2.00000
      7       4.2897      2.00000
      8       4.2897      2.00000
      9       5.3762      2.00000
     10       5.3762      2.00000
     11       7.2718     -0.00000
     12       7.2718     -0.00000
     13       8.0839     -0.00000
     14       8.0839     -0.00000
     15       9.5318     -0.00000
     16       9.5318     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1571      2.00000
      2      -3.6768      2.00000
      3      -1.9238      2.00000
      4      -0.0953      2.00000
      5       2.8659      2.00000
      6       3.7990      2.00000
      7       4.0957      2.00000
      8       4.9361      2.00000
      9       5.0130      2.00000
     10       6.3034      1.96878
     11       7.3203     -0.00000
     12       7.8988     -0.00000
     13       7.9287     -0.00000
     14       8.9917     -0.00000
     15       9.3122     -0.00000
     16       9.9885     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0493      2.00000
      2      -3.5658      2.00000
      3      -1.9974      2.00000
      4      -0.1854      2.00000
      5       2.7296      2.00000
      6       2.9630      2.00000
      7       3.8972      2.00000
      8       5.2592      2.00000
      9       5.7164      2.00000
     10       6.3544      1.76572
     11       6.6134      0.03548
     12       7.4310     -0.00000
     13       8.2470     -0.00000
     14       9.3679     -0.00000
     15       9.8963     -0.00000
     16      10.0074     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7314      2.00000
      2      -3.2397      2.00000
      3      -2.2851      2.00000
      4      -0.5431      2.00000
      5       2.0543      2.00000
      6       2.9546      2.00000
      7       3.4885      2.00000
      8       4.7160      2.00000
      9       5.7242      2.00000
     10       5.9428      2.00160
     11       6.9939     -0.00103
     12       7.5780     -0.00000
     13       8.7539     -0.00000
     14       9.5245     -0.00000
     15      10.0856     -0.00000
     16      10.4486     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2229      2.00000
      2      -2.9174      2.00000
      3      -2.6384      2.00000
      4      -1.2078      2.00000
      5       1.9942      2.00000
      6       3.0716      2.00000
      7       3.3040      2.00000
      8       3.9154      2.00000
      9       5.0266      2.00000
     10       5.4878      2.00000
     11       7.7420     -0.00000
     12       8.1322     -0.00000
     13       9.0126     -0.00000
     14       9.7872     -0.00000
     15       9.8955     -0.00000
     16      10.6391     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5715      2.00000
      2      -3.5715      2.00000
      3      -1.9822      2.00000
      4      -1.9822      2.00000
      5       2.4860      2.00000
      6       2.4860      2.00000
      7       3.5619      2.00000
      8       3.5619      2.00000
      9       4.9861      2.00000
     10       4.9861      2.00000
     11       8.3195     -0.00000
     12       8.3195     -0.00000
     13       9.0835     -0.00000
     14       9.0835     -0.00000
     15      10.5937     -0.00000
     16      10.5937     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7561      2.00000
      2      -3.3089      2.00000
      3      -2.7307      2.00000
      4      -0.8230      2.00000
      5       3.0323      2.00000
      6       4.2882      2.00000
      7       4.6502      2.00000
      8       5.1039      2.00000
      9       5.3370      2.00000
     10       6.7518     -0.05850
     11       6.8303     -0.02476
     12       6.9324     -0.00412
     13       7.4526     -0.00000
     14       8.2638     -0.00000
     15       8.4293     -0.00000
     16       9.7138     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6548      2.00000
      2      -3.2020      2.00000
      3      -2.7163      2.00000
      4      -0.8158      2.00000
      5       2.9957      2.00000
      6       3.0444      2.00000
      7       4.1782      2.00000
      8       5.0793      2.00000
      9       5.5938      2.00000
     10       6.2351      2.06707
     11       6.5711      0.19776
     12       7.5336     -0.00000
     13       8.2924     -0.00000
     14       8.4591     -0.00000
     15       9.6111     -0.00000
     16       9.7569     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3605      2.00000
      2      -2.8973      2.00000
      3      -2.7241      2.00000
      4      -0.8762      2.00000
      5       1.9599      2.00000
      6       2.6732      2.00000
      7       3.4760      2.00000
      8       4.0014      2.00000
      9       5.1412      2.00000
     10       5.6252      2.00000
     11       7.7821     -0.00000
     12       8.0790     -0.00000
     13       9.3645     -0.00000
     14       9.6367     -0.00000
     15      10.0330     -0.00000
     16      10.3554     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9084      2.00000
      2      -2.9482      2.00000
      3      -2.3756      2.00000
      4      -1.1921      2.00000
      5       1.4727      2.00000
      6       2.3367      2.00000
      7       2.5819      2.00000
      8       3.5780      2.00000
      9       4.6115      2.00000
     10       5.3909      2.00000
     11       8.1813     -0.00000
     12       9.0292     -0.00000
     13       9.5562     -0.00000
     14       9.9974     -0.00000
     15      10.6026     -0.00000
     16      11.0186     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3834      2.00000
      2      -3.3834      2.00000
      3      -1.7645      2.00000
      4      -1.7645      2.00000
      5       1.6694      2.00000
      6       1.6694      2.00000
      7       2.8671      2.00000
      8       2.8671      2.00000
      9       4.9595      2.00000
     10       4.9595      2.00000
     11       8.6661     -0.00000
     12       8.6661     -0.00000
     13      10.0382     -0.00000
     14      10.0382     -0.00000
     15      10.8590     -0.00000
     16      10.8590     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4236      2.00000
      2      -3.2226      2.00000
      3      -3.1719      2.00000
      4      -1.0744      2.00000
      5       3.3115      2.00000
      6       4.6916      2.00000
      7       4.7275      2.00000
      8       5.4891      2.00000
      9       5.5986      2.00000
     10       5.8480      2.00014
     11       6.2088      2.07070
     12       7.0260     -0.00046
     13       7.3389     -0.00000
     14       7.8608     -0.00000
     15       8.1357     -0.00000
     16       9.8888     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3288      2.00000
      2      -3.1704      2.00000
      3      -3.0725      2.00000
      4      -1.0473      2.00000
      5       3.0881      2.00000
      6       3.5246      2.00000
      7       4.4018      2.00000
      8       4.5108      2.00000
      9       5.2838      2.00000
     10       6.1435      2.04814
     11       7.0682     -0.00014
     12       7.1258     -0.00003
     13       7.8608     -0.00000
     14       8.6175     -0.00000
     15       9.3473     -0.00000
     16       9.8803     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0585      2.00000
      2      -3.0717      2.00000
      3      -2.7662      2.00000
      4      -1.0364      2.00000
      5       2.1265      2.00000
      6       2.6459      2.00000
      7       3.1026      2.00000
      8       4.3002      2.00000
      9       4.7235      2.00000
     10       5.4062      2.00000
     11       7.4599     -0.00000
     12       8.9837     -0.00000
     13       9.1831     -0.00000
     14       9.8471     -0.00000
     15       9.9271     -0.00000
     16      10.3252     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6660      2.00000
      2      -3.0583      2.00000
      3      -2.2859      2.00000
      4      -1.2347      2.00000
      5       1.4060      2.00000
      6       1.9016      2.00000
      7       2.4314      2.00000
      8       3.4649      2.00000
      9       4.7215      2.00000
     10       5.3117      2.00000
     11       7.9507     -0.00000
     12       9.0268     -0.00000
     13       9.7885     -0.00000
     14      10.1470     -0.00000
     15      10.7814     -0.00000
     16      10.8804     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2731      2.00000
      2      -3.2731      2.00000
      3      -1.7157      2.00000
      4      -1.7157      2.00000
      5       1.3474      2.00000
      6       1.3474      2.00000
      7       2.6801      2.00000
      8       2.6801      2.00000
      9       5.0674      2.00000
     10       5.0674      2.00000
     11       8.5194     -0.00000
     12       8.5194     -0.00000
     13       9.7933     -0.00000
     14       9.7933     -0.00000
     15      11.3423     -0.00000
     16      11.3423     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6583      2.00000
      2      -3.4659      2.00000
      3      -2.8446      2.00000
      4      -0.6188      2.00000
      5       3.4901      2.00000
      6       4.3962      2.00000
      7       4.6593      2.00000
      8       5.0382      2.00000
      9       5.2187      2.00000
     10       6.1629      2.05694
     11       6.4909      0.73529
     12       6.6384     -0.02143
     13       7.1254     -0.00003
     14       8.5854     -0.00000
     15       8.6871     -0.00000
     16      10.4371     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5582      2.00000
      2      -3.3593      2.00000
      3      -2.8173      2.00000
      4      -0.6415      2.00000
      5       2.9190      2.00000
      6       3.6234      2.00000
      7       4.6434      2.00000
      8       4.7708      2.00000
      9       4.8391      2.00000
     10       6.2590      2.05039
     11       6.5785      0.16303
     12       6.9867     -0.00122
     13       8.1549     -0.00000
     14       8.4657     -0.00000
     15       9.8145     -0.00000
     16      10.3276     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2684      2.00000
      2      -3.0561      2.00000
      3      -2.7801      2.00000
      4      -0.8023      2.00000
      5       1.9751      2.00000
      6       2.8710      2.00000
      7       3.4405      2.00000
      8       4.6114      2.00000
      9       4.8064      2.00000
     10       5.5401      2.00000
     11       6.8766     -0.01195
     12       8.3003     -0.00000
     13       9.4413     -0.00000
     14       9.5909     -0.00000
     15      10.0357     -0.00000
     16      10.4033     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8281      2.00000
      2      -2.9613      2.00000
      3      -2.5042      2.00000
      4      -1.2460      2.00000
      5       1.4702      2.00000
      6       2.3055      2.00000
      7       2.7018      2.00000
      8       3.9601      2.00000
      9       4.9626      2.00000
     10       5.2542      2.00000
     11       7.4021     -0.00000
     12       8.6668     -0.00000
     13       9.6847     -0.00000
     14       9.8370     -0.00000
     15      10.1783     -0.00000
     16      11.0625     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3320      2.00000
      2      -3.3320      2.00000
      3      -1.8816      2.00000
      4      -1.8816      2.00000
      5       1.6038      2.00000
      6       1.6038      2.00000
      7       3.1344      2.00000
      8       3.1344      2.00000
      9       5.1804      2.00000
     10       5.1804      2.00000
     11       8.0151     -0.00000
     12       8.0151     -0.00000
     13       9.6703     -0.00000
     14       9.6703     -0.00000
     15      10.8742     -0.00000
     16      10.8742     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0701      2.00000
      2      -3.8344      2.00000
      3      -2.0341      2.00000
      4       0.1189      2.00000
      5       3.4075      2.00000
      6       3.8936      2.00000
      7       4.2981      2.00000
      8       4.8078      2.00000
      9       4.9041      2.00000
     10       5.6204      2.00000
     11       6.6101      0.04489
     12       7.6754     -0.00000
     13       7.7664     -0.00000
     14       9.0081     -0.00000
     15       9.6724     -0.00000
     16      10.6096     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9630      2.00000
      2      -3.7231      2.00000
      3      -2.0840      2.00000
      4      -0.0434      2.00000
      5       2.7299      2.00000
      6       3.6148      2.00000
      7       4.2813      2.00000
      8       4.9418      2.00000
      9       5.1019      2.00000
     10       6.1764      2.06253
     11       6.5751      0.17881
     12       6.7719     -0.04949
     13       8.4626     -0.00000
     14       9.2241     -0.00000
     15       9.6346     -0.00000
     16      10.7684     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6474      2.00000
      2      -3.3955      2.00000
      3      -2.3083      2.00000
      4      -0.5581      2.00000
      5       2.0586      2.00000
      6       3.2742      2.00000
      7       4.3501      2.00000
      8       4.4024      2.00000
      9       5.1510      2.00000
     10       6.1800      2.06384
     11       6.4254      1.28083
     12       7.4837     -0.00000
     13       8.6807     -0.00000
     14       9.1465     -0.00000
     15      10.1586     -0.00000
     16      10.5314     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1448      2.00000
      2      -2.9610      2.00000
      3      -2.7087      2.00000
      4      -1.3180      2.00000
      5       1.9264      2.00000
      6       3.2367      2.00000
      7       3.4809      2.00000
      8       4.5385      2.00000
      9       5.1786      2.00000
     10       5.4550      2.00000
     11       6.9050     -0.00712
     12       8.0486     -0.00000
     13       8.5559     -0.00000
     14       9.5357     -0.00000
     15       9.8096     -0.00000
     16      10.5251     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5081      2.00000
      2      -3.5081      2.00000
      3      -2.1196      2.00000
      4      -2.1196      2.00000
      5       2.3716      2.00000
      6       2.3716      2.00000
      7       4.0579      2.00000
      8       4.0579      2.00000
      9       5.2235      2.00000
     10       5.2235      2.00000
     11       7.4822     -0.00000
     12       7.4822     -0.00000
     13       9.1347     -0.00000
     14       9.1347     -0.00000
     15      10.1577     -0.00000
     16      10.1577     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3628      2.00000
      2      -4.0723      2.00000
      3      -1.2220      2.00000
      4       0.6872      2.00000
      5       3.2865      2.00000
      6       3.5394      2.00000
      7       3.8196      2.00000
      8       4.5285      2.00000
      9       5.0270      2.00000
     10       5.1104      2.00000
     11       6.9060     -0.00699
     12       8.4694     -0.00000
     13       8.5785     -0.00000
     14       8.8193     -0.00000
     15      10.0966     -0.00000
     16      10.5834     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2518      2.00000
      2      -3.9585      2.00000
      3      -1.4191      2.00000
      4       0.3460      2.00000
      5       2.8488      2.00000
      6       3.7274      2.00000
      7       4.1614      2.00000
      8       4.2524      2.00000
      9       5.2230      2.00000
     10       5.7612      2.00001
     11       6.8651     -0.01451
     12       7.4545     -0.00000
     13       8.7330     -0.00000
     14       9.3726     -0.00000
     15       9.8217     -0.00000
     16      10.3804     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9225      2.00000
      2      -3.6216      2.00000
      3      -2.0013      2.00000
      4      -0.4505      2.00000
      5       2.5881      2.00000
      6       4.0149      2.00000
      7       4.2199      2.00000
      8       4.7475      2.00000
      9       5.4020      2.00000
     10       5.9897      2.00446
     11       6.7707     -0.05005
     12       6.8941     -0.00873
     13       8.6949     -0.00000
     14       8.8288     -0.00000
     15       9.2810     -0.00000
     16      10.5499     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3875      2.00000
      2      -3.1136      2.00000
      3      -2.7716      2.00000
      4      -1.3939      2.00000
      5       2.8237      2.00000
      6       4.3302      2.00000
      7       4.4404      2.00000
      8       4.6714      2.00000
      9       5.3416      2.00000
     10       5.8822      2.00035
     11       6.4843      0.78926
     12       7.3413     -0.00000
     13       7.8237     -0.00000
     14       8.5872     -0.00000
     15       8.8363     -0.00000
     16       9.9794     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6783      2.00000
      2      -3.6783      2.00000
      3      -2.2878      2.00000
      4      -2.2878      2.00000
      5       3.4686      2.00000
      6       3.4686      2.00000
      7       4.8449      2.00000
      8       4.8449      2.00000
      9       5.5253      2.00000
     10       5.5253      2.00000
     11       6.7988     -0.03724
     12       6.7988     -0.03724
     13       8.0785     -0.00000
     14       8.0785     -0.00000
     15       9.2404     -0.00000
     16       9.2404     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.808 -67.372   0.027  -0.018  -0.000   0.044  -0.029  -0.000
-67.372 116.448  -0.045   0.029   0.000  -0.072   0.047   0.000
  0.027  -0.045   9.191   0.001  -0.000  14.637   0.002  -0.000
 -0.018   0.029   0.001   9.194  -0.000   0.002  14.642  -0.000
 -0.000   0.000  -0.000  -0.000   9.192  -0.000  -0.000  14.639
  0.044  -0.072  14.637   0.002  -0.000  23.320   0.003  -0.000
 -0.029   0.047   0.002  14.642  -0.000   0.003  23.328  -0.000
 -0.000   0.000  -0.000  -0.000  14.639  -0.000  -0.000  23.323
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.006   0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.010  -0.084   0.062  -0.000   0.011  -0.010   0.000   0.000   0.001   0.002  -0.000   0.002
  0.010   0.005   0.043  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.084   0.043   2.644  -0.071   0.000  -0.645   0.013   0.000   0.000   0.002  -0.031  -0.000  -0.006
  0.062  -0.030  -0.071   2.527   0.000   0.013  -0.632   0.000   0.000   0.057  -0.121   0.000   0.007
 -0.000   0.000   0.000   0.000   2.677   0.000   0.000  -0.676   0.100   0.000   0.000   0.015   0.000
  0.011  -0.011  -0.645   0.013   0.000   0.190  -0.002   0.000   0.000  -0.000   0.007   0.000   0.002
 -0.010   0.008   0.013  -0.632   0.000  -0.002   0.185  -0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.676   0.000   0.000   0.203  -0.025   0.000  -0.000  -0.003   0.000
  0.000  -0.000   0.000   0.000   0.100  -0.000   0.000  -0.025   0.017   0.000  -0.000   0.002   0.000
  0.001  -0.000   0.002   0.057   0.000  -0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.121   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.015   0.000   0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000  -0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0342: real time    0.0342
    STRESS:  cpu time    0.1094: real time    0.1095
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.50869    -7.50869    -7.50869
  Ewald    -193.08283  -209.32169  -234.27209     0.00000    -0.16986     0.00000
  Hartree    18.57657    13.36214    -1.07786    -0.00000     0.82018    -0.00000
  E(xc)     -79.83042   -79.86331   -80.09121    -0.00000     0.00780     0.00000
  Local    -133.99171  -113.70193   -74.11221     0.00000    -1.42135    -0.00000
  n-local   331.35700   331.18843   331.71545     0.39479     0.12097    -0.55365
  augment   -68.56047   -68.76661   -68.87489     0.00000    -0.14385     0.00000
  Kinetic   133.21521   134.73098   134.32379     0.72751     0.74163    -0.36731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17465     0.11933     0.10229     0.00000    -0.04449     0.00000
  in kB       2.20333     1.50541     1.29047     0.00000    -0.56127     0.00000
  external pressure =        1.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.00
      direct lattice vectors                 reciprocal lattice vectors
     4.397806470  0.000000000  0.000000000     0.227386086  0.000000000  0.000000000
     0.000000000  4.523606879 -0.027933868     0.000000000  0.220788842 -0.044321642
     0.000000000  1.279912975  6.375903377     0.000000000  0.000967312  0.156646340

  length of vectors
     4.397806470  4.523693126  6.503100883     0.227386086  0.225193518  0.156649326


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.446E-13 0.880E+01 -.210E+02   -.675E-14 -.125E+02 0.234E+02   0.000E+00 0.365E+01 -.248E+01   0.235E-14 -.374E-03 -.158E-03
   -.383E-13 -.394E+01 -.235E+02   0.664E-14 0.691E+01 0.284E+02   0.694E-17 -.295E+01 -.491E+01   -.368E-14 0.143E-03 -.309E-03
   -.469E-13 0.394E+01 0.235E+02   0.179E-14 -.691E+01 -.284E+02   -.694E-17 0.295E+01 0.491E+01   0.373E-14 -.143E-03 0.309E-03
   -.349E-13 -.880E+01 0.210E+02   -.221E-14 0.125E+02 -.234E+02   0.000E+00 -.365E+01 0.248E+01   -.235E-14 0.374E-03 0.158E-03
 -----------------------------------------------------------------------------------------------
   -.165E-12 0.349E-05 0.190E-04   -.528E-15 -.178E-14 0.711E-14   0.000E+00 0.000E+00 0.000E+00   0.567E-16 0.191E-09 0.127E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29835      3.85436      4.34155         0.000000     -0.004439     -0.012134
      1.09945      1.26562      4.85555         0.000000      0.024126      0.002078
      3.29835      4.53790      1.49242         0.000000     -0.024126     -0.002078
      1.09945      1.94916      2.00642         0.000000      0.004439      0.012134
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.10982751 eV

  energy  without entropy=      -16.11430224  energy(sigma->0) =      -16.11131909
 
 d Force = 0.3045483E-03[ 0.138E-03, 0.471E-03]  d Energy = 0.4143257E-03-0.110E-03
 d Force =-0.1715007E+00[-0.173E+00,-0.170E+00]  d Ewald  = 0.3500850E+00-0.522E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time    4.4839: real time    4.5504


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9244: real time    0.9286
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9397: real time    0.9489

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) :-0.3075507E-03  (-0.6349071E-03)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2044033 magnetization 

 Broyden mixing:
  rms(total) = 0.38093E-02    rms(broyden)= 0.38091E-02
  rms(prec ) = 0.73579E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49958867
  Ewald energy   TEWEN  =      -636.37032917
  -Hartree energ DENC   =       -30.89534523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.85766596
  PAW double counting   =      1133.01764143     -917.39026511
  entropy T*S    EENTRO =         0.00445065
  eigenvalues    EBANDS =        27.07818377
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11013475 eV

  energy without entropy =      -16.11458540  energy(sigma->0) =      -16.11161830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9248: real time    0.9304
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9386: real time    0.9533

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.3261595E-04  (-0.1915492E-04)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2045859 magnetization 

 Broyden mixing:
  rms(total) = 0.24143E-02    rms(broyden)= 0.24143E-02
  rms(prec ) = 0.44897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9076
  1.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49958867
  Ewald energy   TEWEN  =      -636.37032917
  -Hartree energ DENC   =       -30.92042393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86005658
  PAW double counting   =      1132.23089891     -916.60338568
  entropy T*S    EENTRO =         0.00445227
  eigenvalues    EBANDS =        27.10554717
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11010214 eV

  energy without entropy =      -16.11455440  energy(sigma->0) =      -16.11158622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0105
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9442: real time    0.9536
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9580: real time    0.9759

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.2700366E-04  (-0.4892169E-05)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2038831 magnetization 

 Broyden mixing:
  rms(total) = 0.51559E-03    rms(broyden)= 0.51559E-03
  rms(prec ) = 0.71552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5320
  0.9079  2.1561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49958867
  Ewald energy   TEWEN  =      -636.37032917
  -Hartree energ DENC   =       -30.95243341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86409516
  PAW double counting   =      1130.57116273     -914.94328317
  entropy T*S    EENTRO =         0.00445218
  eigenvalues    EBANDS =        27.14125598
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11007513 eV

  energy without entropy =      -16.11452731  energy(sigma->0) =      -16.11155919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6183: real time    0.6214
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6325: real time    0.6462

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1542561E-06  (-0.2368523E-06)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2038329 magnetization 

 Broyden mixing:
  rms(total) = 0.38893E-03    rms(broyden)= 0.38893E-03
  rms(prec ) = 0.47598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9454
  0.9758  2.4302  2.4302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49958867
  Ewald energy   TEWEN  =      -636.37032917
  -Hartree energ DENC   =       -30.95334725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86443681
  PAW double counting   =      1130.73346796     -915.10518185
  entropy T*S    EENTRO =         0.00445242
  eigenvalues    EBANDS =        27.14210484
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11007498 eV

  energy without entropy =      -16.11452740  energy(sigma->0) =      -16.11155912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5902: real time    0.5916
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5949: real time    0.6069

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1576564E-07  (-0.4543034E-07)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2038329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49958867
  Ewald energy   TEWEN  =      -636.37032917
  -Hartree energ DENC   =       -30.95324688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86464803
  PAW double counting   =      1131.14760860     -915.51874583
  entropy T*S    EENTRO =         0.00445283
  eigenvalues    EBANDS =        27.14163864
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11007496 eV

  energy without entropy =      -16.11452779  energy(sigma->0) =      -16.11155924


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.3956       2 -86.5168       3 -86.5168       4 -86.3956
 
 
 
 E-fermi :   6.4459     XC(G=0):  -9.3195     alpha+bet :-11.2617


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7740      2.00000
      2      -3.3963      2.00000
      3      -0.7874      2.00000
      4       0.0899      2.00000
      5       2.2331      2.00000
      6       3.0619      2.00000
      7       3.7033      2.00000
      8       4.2859      2.00000
      9       5.0825      2.00000
     10       6.3873      1.47259
     11       8.5324     -0.00000
     12       9.2002     -0.00000
     13       9.3084     -0.00000
     14       9.3924     -0.00000
     15       9.5908     -0.00000
     16      10.0282     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6601      2.00000
      2      -3.2867      2.00000
      3      -1.1858      2.00000
      4       0.0351      2.00000
      5       2.1067      2.00000
      6       3.2204      2.00000
      7       3.7410      2.00000
      8       4.5239      2.00000
      9       5.1670      2.00000
     10       5.9702      2.00392
     11       8.6044     -0.00000
     12       8.9996     -0.00000
     13       9.2424     -0.00000
     14       9.4979     -0.00000
     15       9.5177     -0.00000
     16       9.8089     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3209      2.00000
      2      -2.9641      2.00000
      3      -2.0771      2.00000
      4      -0.2790      2.00000
      5       1.9877      2.00000
      6       3.5630      2.00000
      7       4.0050      2.00000
      8       5.0217      2.00000
      9       5.1458      2.00000
     10       5.3919      2.00000
     11       7.8084     -0.00000
     12       7.9908     -0.00000
     13       9.1014     -0.00000
     14       9.1945     -0.00000
     15       9.8275     -0.00000
     16       9.9543     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7644      2.00000
      2      -3.0952      2.00000
      3      -2.4190      2.00000
      4      -0.9485      2.00000
      5       2.2668      2.00000
      6       3.5999      2.00000
      7       4.5476      2.00000
      8       4.6010      2.00000
      9       5.5316      2.00000
     10       5.6180      2.00000
     11       6.8914     -0.00716
     12       7.1812     -0.00000
     13       8.2962     -0.00000
     14       8.3655     -0.00000
     15       9.9687     -0.00000
     16      10.0640     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0086      2.00000
      2      -4.0086      2.00000
      3      -1.7288      2.00000
      4      -1.7288      2.00000
      5       2.8917      2.00000
      6       2.8917      2.00000
      7       5.0593      2.00000
      8       5.0593      2.00000
      9       5.3287      2.00000
     10       5.3287      2.00000
     11       6.9292     -0.00333
     12       6.9292     -0.00333
     13       7.7876     -0.00000
     14       7.7876     -0.00000
     15      10.0878     -0.00000
     16      10.0878     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6740      2.00000
      2      -3.3213      2.00000
      3      -1.1725      2.00000
      4       0.0460      2.00000
      5       2.0561      2.00000
      6       3.1805      2.00000
      7       3.8024      2.00000
      8       4.8307      2.00000
      9       5.1800      2.00000
     10       6.1706      2.06520
     11       8.4042     -0.00000
     12       8.8420     -0.00000
     13       8.9464     -0.00000
     14       9.1605     -0.00000
     15       9.6702     -0.00000
     16       9.8534     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5611      2.00000
      2      -3.2127      2.00000
      3      -1.4265      2.00000
      4      -0.0615      2.00000
      5       2.0261      2.00000
      6       2.9258      2.00000
      7       4.2438      2.00000
      8       4.4209      2.00000
      9       5.7394      2.00001
     10       5.8638      2.00031
     11       7.6249     -0.00000
     12       8.6814     -0.00000
     13       8.9444     -0.00000
     14       9.5640     -0.00000
     15       9.6681     -0.00000
     16       9.9999     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2251      2.00000
      2      -2.8935      2.00000
      3      -2.1338      2.00000
      4      -0.3804      2.00000
      5       2.0821      2.00000
      6       2.7810      2.00000
      7       4.2012      2.00000
      8       4.7535      2.00000
      9       5.3692      2.00000
     10       5.8194      2.00009
     11       7.0072     -0.00053
     12       8.2275     -0.00000
     13       8.6250     -0.00000
     14       9.5212     -0.00000
     15       9.9022     -0.00000
     16      10.4240     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6759      2.00000
      2      -3.0581      2.00000
      3      -2.3633      2.00000
      4      -0.9692      2.00000
      5       2.3543      2.00000
      6       3.0375      2.00000
      7       3.9623      2.00000
      8       4.5492      2.00000
      9       4.9139      2.00000
     10       5.7164      2.00000
     11       7.0074     -0.00053
     12       8.0674     -0.00000
     13       8.3229     -0.00000
     14       9.0395     -0.00000
     15       9.8928     -0.00000
     16      10.1758     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9362      2.00000
      2      -3.9362      2.00000
      3      -1.6951      2.00000
      4      -1.6951      2.00000
      5       2.9005      2.00000
      6       2.9005      2.00000
      7       3.9477      2.00000
      8       3.9477      2.00000
      9       5.2795      2.00000
     10       5.2795      2.00000
     11       7.4827     -0.00000
     12       7.4827     -0.00000
     13       8.6715     -0.00000
     14       8.6715     -0.00000
     15       9.8649     -0.00000
     16       9.8649     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3835      2.00000
      2      -3.1203      2.00000
      3      -1.9657      2.00000
      4      -0.2969      2.00000
      5       2.0244      2.00000
      6       3.5250      2.00000
      7       4.1970      2.00000
      8       5.4426      2.00000
      9       5.4936      2.00000
     10       5.8139      2.00007
     11       7.6463     -0.00000
     12       7.8175     -0.00000
     13       8.4127     -0.00000
     14       9.0893     -0.00000
     15       9.2129     -0.00000
     16       9.8320     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2736      2.00000
      2      -3.0147      2.00000
      3      -2.0418      2.00000
      4      -0.3835      2.00000
      5       2.1073      2.00000
      6       2.7598      2.00000
      7       4.3936      2.00000
      8       5.1203      2.00000
      9       5.4257      2.00000
     10       6.1023      2.03556
     11       6.9755     -0.00116
     12       8.0249     -0.00000
     13       8.3181     -0.00000
     14       9.2260     -0.00000
     15       9.6041     -0.00000
     16      10.3660     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9485      2.00000
      2      -2.7049      2.00000
      3      -2.3631      2.00000
      4      -0.6403      2.00000
      5       2.1882      2.00000
      6       2.3723      2.00000
      7       3.6300      2.00000
      8       4.4759      2.00000
      9       5.0624      2.00000
     10       6.1056      2.03699
     11       7.0825     -0.00006
     12       7.8204     -0.00000
     13       8.5303     -0.00000
     14       9.5729     -0.00000
     15      10.5265     -0.00000
     16      10.9669     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4246      2.00000
      2      -2.9913      2.00000
      3      -2.2182      2.00000
      4      -1.0514      2.00000
      5       2.1076      2.00000
      6       2.6870      2.00000
      7       3.3661      2.00000
      8       3.7160      2.00000
      9       4.2566      2.00000
     10       5.2530      2.00000
     11       7.8901     -0.00000
     12       8.1744     -0.00000
     13       8.7909     -0.00000
     14       9.8595     -0.00000
     15      10.3424     -0.00000
     16      11.2434     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7415      2.00000
      2      -3.7415      2.00000
      3      -1.6216      2.00000
      4      -1.6216      2.00000
      5       2.4653      2.00000
      6       2.4653      2.00000
      7       3.4048      2.00000
      8       3.4048      2.00000
      9       4.3717      2.00000
     10       4.3717      2.00000
     11       8.3468     -0.00000
     12       8.3468     -0.00000
     13       9.2442     -0.00000
     14       9.2442     -0.00000
     15      10.7406     -0.00000
     16      10.7406     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9525      2.00000
      2      -3.0780      2.00000
      3      -2.5319      2.00000
      4      -0.8437      2.00000
      5       2.3707      2.00000
      6       4.0385      2.00000
      7       4.5920      2.00000
      8       4.8242      2.00000
      9       5.6790      2.00000
     10       6.6002      0.03504
     11       6.8093     -0.02755
     12       6.9270     -0.00350
     13       8.3086     -0.00000
     14       8.4008     -0.00000
     15       8.5744     -0.00000
     16       9.7752     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8485      2.00000
      2      -3.0005      2.00000
      3      -2.5007      2.00000
      4      -0.8501      2.00000
      5       2.4748      2.00000
      6       2.9630      2.00000
      7       4.5320      2.00000
      8       4.5835      2.00000
      9       5.2231      2.00000
     10       6.1623      2.06221
     11       6.9102     -0.00495
     12       7.8791     -0.00000
     13       8.2258     -0.00000
     14       8.5306     -0.00000
     15       9.4903     -0.00000
     16      10.1497     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5446      2.00000
      2      -2.8641      2.00000
      3      -2.3908      2.00000
      4      -0.9273      2.00000
      5       2.0214      2.00000
      6       2.7631      2.00000
      7       3.3546      2.00000
      8       3.8520      2.00000
      9       4.5215      2.00000
     10       5.5568      2.00000
     11       7.4112     -0.00000
     12       8.0379     -0.00000
     13       8.8790     -0.00000
     14       9.8720     -0.00000
     15      10.1780     -0.00000
     16      11.2869     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0716      2.00000
      2      -3.0205      2.00000
      3      -2.0554      2.00000
      4      -1.1647      2.00000
      5       1.6432      2.00000
      6       2.4565      2.00000
      7       2.9822      2.00000
      8       3.4101      2.00000
      9       3.9211      2.00000
     10       4.7311      2.00000
     11       7.2638     -0.00000
     12       8.2587     -0.00000
     13       9.5480     -0.00000
     14      11.0789     -0.00000
     15      11.3011     -0.00000
     16      11.6624     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5064      2.00000
      2      -3.5064      2.00000
      3      -1.5750      2.00000
      4      -1.5750      2.00000
      5       1.8173      2.00000
      6       1.8173      2.00000
      7       3.1885      2.00000
      8       3.1885      2.00000
      9       4.0501      2.00000
     10       4.0501      2.00000
     11       7.6161     -0.00000
     12       7.6161     -0.00000
     13      10.7304     -0.00000
     14      10.7304     -0.00000
     15      11.7969     -0.00000
     16      11.7969     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6510      2.00000
      2      -3.4154      2.00000
      3      -2.4451      2.00000
      4      -1.1470      2.00000
      5       2.6827      2.00000
      6       4.1029      2.00000
      7       4.4055      2.00000
      8       5.4428      2.00000
      9       5.5570      2.00000
     10       5.8157      2.00008
     11       6.7713     -0.04363
     12       7.6379     -0.00000
     13       7.7523     -0.00000
     14       7.9611     -0.00000
     15       8.3970     -0.00000
     16       9.7514     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5524      2.00000
      2      -3.3431      2.00000
      3      -2.3909      2.00000
      4      -1.1160      2.00000
      5       2.7789      2.00000
      6       3.2498      2.00000
      7       4.1366      2.00000
      8       4.1999      2.00000
      9       5.2944      2.00000
     10       6.3107      1.90219
     11       6.9237     -0.00374
     12       7.6183     -0.00000
     13       8.0214     -0.00000
     14       8.8423     -0.00000
     15       9.4867     -0.00000
     16       9.7195     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2686      2.00000
      2      -3.1775      2.00000
      3      -2.2424      2.00000
      4      -1.0808      2.00000
      5       2.0951      2.00000
      6       2.8601      2.00000
      7       3.1768      2.00000
      8       3.9700      2.00000
      9       4.0954      2.00000
     10       5.1418      2.00000
     11       7.4360     -0.00000
     12       8.7030     -0.00000
     13       8.8269     -0.00000
     14       9.3299     -0.00000
     15      10.8104     -0.00000
     16      10.9667     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8443      2.00000
      2      -3.1230      2.00000
      3      -1.9814      2.00000
      4      -1.2060      2.00000
      5       1.5108      2.00000
      6       2.1095      2.00000
      7       3.0326      2.00000
      8       3.5432      2.00000
      9       3.6101      2.00000
     10       4.5747      2.00000
     11       7.0686     -0.00010
     12       7.9228     -0.00000
     13      10.6104     -0.00000
     14      10.7284     -0.00000
     15      11.6181     -0.00000
     16      11.9981      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3910      2.00000
      2      -3.3910      2.00000
      3      -1.5731      2.00000
      4      -1.5731      2.00000
      5       1.5895      2.00000
      6       1.5895      2.00000
      7       2.9717      2.00000
      8       2.9717      2.00000
      9       4.1276      2.00000
     10       4.1276      2.00000
     11       7.2712     -0.00000
     12       7.2712     -0.00000
     13      11.5510     -0.00000
     14      11.5510     -0.00000
     15      11.8202     -0.00000
     16      11.8202     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6831      2.00000
      2      -3.6787      2.00000
      3      -0.8157      2.00000
      4       0.4226      2.00000
      5       2.5169      2.00000
      6       3.1627      2.00000
      7       3.4882      2.00000
      8       4.4717      2.00000
      9       4.8571      2.00000
     10       6.3048      1.92340
     11       8.0507     -0.00000
     12       8.3484     -0.00000
     13       9.0602     -0.00000
     14       9.5772     -0.00000
     15      10.0571     -0.00000
     16      10.2845     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5697      2.00000
      2      -3.5673      2.00000
      3      -1.1776      2.00000
      4       0.2506      2.00000
      5       2.4100      2.00000
      6       3.3260      2.00000
      7       3.5529      2.00000
      8       4.6177      2.00000
      9       5.0399      2.00000
     10       6.1253      2.04588
     11       8.0822     -0.00000
     12       8.4628     -0.00000
     13       8.8662     -0.00000
     14       9.2713     -0.00000
     15       9.6958     -0.00000
     16      10.0644     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2320      2.00000
      2      -3.2384      2.00000
      3      -2.0261      2.00000
      4      -0.2963      2.00000
      5       2.3864      2.00000
      6       3.6985      2.00000
      7       3.8564      2.00000
      8       4.8968      2.00000
      9       5.3921      2.00000
     10       5.6396      2.00000
     11       7.7077     -0.00000
     12       7.9563     -0.00000
     13       8.3725     -0.00000
     14       8.8273     -0.00000
     15       9.6702     -0.00000
     16       9.8279     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6787      2.00000
      2      -3.0439      2.00000
      3      -2.6584      2.00000
      4      -1.1148      2.00000
      5       2.7303      2.00000
      6       3.9304      2.00000
      7       4.3878      2.00000
      8       4.7864      2.00000
      9       5.4320      2.00000
     10       5.8279      2.00011
     11       6.8117     -0.02666
     12       7.0848     -0.00006
     13       8.2092     -0.00000
     14       8.7433     -0.00000
     15       8.8569     -0.00000
     16       9.4601     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9295      2.00000
      2      -3.9295      2.00000
      3      -1.9572      2.00000
      4      -1.9572      2.00000
      5       3.3507      2.00000
      6       3.3507      2.00000
      7       4.9678      2.00000
      8       4.9678      2.00000
      9       5.4541      2.00000
     10       5.4541      2.00000
     11       6.7126     -0.06777
     12       6.7126     -0.06777
     13       8.1305     -0.00000
     14       8.1305     -0.00000
     15       9.1382     -0.00000
     16       9.1382     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6098      2.00000
      2      -3.5294      2.00000
      3      -1.1208      2.00000
      4       0.2058      2.00000
      5       2.1664      2.00000
      6       3.2556      2.00000
      7       3.6228      2.00000
      8       4.8011      2.00000
      9       5.0031      2.00000
     10       6.4913      0.62653
     11       8.1707     -0.00000
     12       8.6022     -0.00000
     13       9.2148     -0.00000
     14       9.2585     -0.00000
     15       9.6497     -0.00000
     16       9.6560     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4973      2.00000
      2      -3.4189      2.00000
      3      -1.3894      2.00000
      4       0.0926      2.00000
      5       2.1905      2.00000
      6       2.8348      2.00000
      7       3.9493      2.00000
      8       4.4974      2.00000
      9       5.7855      2.00003
     10       6.1892      2.06995
     11       7.7279     -0.00000
     12       8.2869     -0.00000
     13       8.8936     -0.00000
     14       9.3821     -0.00000
     15       9.7085     -0.00000
     16      10.0772     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1628      2.00000
      2      -3.0933      2.00000
      3      -2.0978      2.00000
      4      -0.3273      2.00000
      5       2.3325      2.00000
      6       2.6939      2.00000
      7       3.8261      2.00000
      8       5.1447      2.00000
      9       5.4342      2.00000
     10       5.9884      2.00568
     11       6.9560     -0.00184
     12       8.1108     -0.00000
     13       8.6146     -0.00000
     14       9.1455     -0.00000
     15      10.0380     -0.00000
     16      10.4616     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6168      2.00000
      2      -3.0220      2.00000
      3      -2.5361      2.00000
      4      -1.0466      2.00000
      5       2.6841      2.00000
      6       2.9623      2.00000
      7       4.0443      2.00000
      8       4.6852      2.00000
      9       4.9482      2.00000
     10       5.5418      2.00000
     11       6.7913     -0.03475
     12       8.2355     -0.00000
     13       8.4476     -0.00000
     14       9.0311     -0.00000
     15       9.9321     -0.00000
     16      10.1686     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8832      2.00000
      2      -3.8832      2.00000
      3      -1.8431      2.00000
      4      -1.8431      2.00000
      5       3.1268      2.00000
      6       3.1268      2.00000
      7       4.1127      2.00000
      8       4.1127      2.00000
      9       5.0104      2.00000
     10       5.0104      2.00000
     11       7.3382     -0.00000
     12       7.3382     -0.00000
     13       9.2550     -0.00000
     14       9.2550     -0.00000
     15       9.5699     -0.00000
     16       9.5699     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3447      2.00000
      2      -3.2520      2.00000
      3      -1.8743      2.00000
      4      -0.3297      2.00000
      5       2.0116      2.00000
      6       3.5766      2.00000
      7       4.1131      2.00000
      8       5.3112      2.00000
      9       5.4203      2.00000
     10       6.4403      1.04742
     11       7.7797     -0.00000
     12       8.0529     -0.00000
     13       8.0905     -0.00000
     14       8.9014     -0.00000
     15       8.9776     -0.00000
     16      10.1109     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2353      2.00000
      2      -3.1441      2.00000
      3      -1.9707      2.00000
      4      -0.3749      2.00000
      5       2.1098      2.00000
      6       2.6835      2.00000
      7       4.1480      2.00000
      8       5.2487      2.00000
      9       5.9521      2.00266
     10       6.2309      2.06248
     11       6.8299     -0.02050
     12       7.9068     -0.00000
     13       8.3110     -0.00000
     14       9.4598     -0.00000
     15       9.6108     -0.00000
     16      10.2303     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9119      2.00000
      2      -2.8272      2.00000
      3      -2.3273      2.00000
      4      -0.5758      2.00000
      5       2.0334      2.00000
      6       2.4308      2.00000
      7       3.3504      2.00000
      8       4.8554      2.00000
      9       5.2880      2.00000
     10       5.8799      2.00047
     11       6.9894     -0.00083
     12       8.3766     -0.00000
     13       8.6420     -0.00000
     14       9.8381     -0.00000
     15      10.3039     -0.00000
     16      10.6547     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3913      2.00000
      2      -2.9697      2.00000
      3      -2.3176      2.00000
      4      -1.0346      2.00000
      5       2.0157      2.00000
      6       2.7241      2.00000
      7       3.2206      2.00000
      8       3.8538      2.00000
      9       4.4123      2.00000
     10       5.0029      2.00000
     11       8.0017     -0.00000
     12       8.7731     -0.00000
     13       9.5452     -0.00000
     14       9.7778     -0.00000
     15      10.2650     -0.00000
     16      10.8725     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7137      2.00000
      2      -3.7137      2.00000
      3      -1.6800      2.00000
      4      -1.6800      2.00000
      5       2.4465      2.00000
      6       2.4465      2.00000
      7       3.5160      2.00000
      8       3.5160      2.00000
      9       4.2001      2.00000
     10       4.2001      2.00000
     11       8.8554     -0.00000
     12       8.8554     -0.00000
     13       9.5143     -0.00000
     14       9.5143     -0.00000
     15      10.7052     -0.00000
     16      10.7052     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9280      2.00000
      2      -3.0578      2.00000
      3      -2.5755      2.00000
      4      -0.9280      2.00000
      5       2.2511      2.00000
      6       4.0779      2.00000
      7       4.7451      2.00000
      8       5.4131      2.00000
      9       5.6056      2.00000
     10       6.5419      0.28184
     11       6.8486     -0.01529
     12       7.0268     -0.00032
     13       7.8427     -0.00000
     14       8.2369     -0.00000
     15       8.2744     -0.00000
     16      10.4835     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8245      2.00000
      2      -2.9651      2.00000
      3      -2.5645      2.00000
      4      -0.9108      2.00000
      5       2.3304      2.00000
      6       2.9354      2.00000
      7       4.4423      2.00000
      8       5.1912      2.00000
      9       5.5612      2.00000
     10       6.1314      2.04871
     11       6.5746      0.12278
     12       7.5069     -0.00000
     13       8.4508     -0.00000
     14       8.6666     -0.00000
     15       9.3924     -0.00000
     16      10.4538     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5225      2.00000
      2      -2.7895      2.00000
      3      -2.5047      2.00000
      4      -0.9230      2.00000
      5       1.8894      2.00000
      6       2.5554      2.00000
      7       3.4304      2.00000
      8       3.9191      2.00000
      9       4.8924      2.00000
     10       5.4448      2.00000
     11       7.6688     -0.00000
     12       8.1012     -0.00000
     13       9.5148     -0.00000
     14       9.7769     -0.00000
     15      10.1577     -0.00000
     16      10.7135     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0529      2.00000
      2      -2.9918      2.00000
      3      -2.1167      2.00000
      4      -1.1253      2.00000
      5       1.4927      2.00000
      6       2.3464      2.00000
      7       2.9135      2.00000
      8       3.4691      2.00000
      9       3.8945      2.00000
     10       4.7927      2.00000
     11       8.0363     -0.00000
     12       9.1472     -0.00000
     13       9.7032     -0.00000
     14      10.2737     -0.00000
     15      10.9449     -0.00000
     16      11.4133     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4905      2.00000
      2      -3.4905      2.00000
      3      -1.5793      2.00000
      4      -1.5793      2.00000
      5       1.7308      2.00000
      6       1.7308      2.00000
      7       3.0674      2.00000
      8       3.0674      2.00000
      9       4.0981      2.00000
     10       4.0981      2.00000
     11       8.5832     -0.00000
     12       8.5832     -0.00000
     13      10.5147     -0.00000
     14      10.5147     -0.00000
     15      11.1691     -0.00000
     16      11.1691     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5798      2.00000
      2      -3.3519      2.00000
      3      -2.7546      2.00000
      4      -1.0543      2.00000
      5       2.6923      2.00000
      6       4.4914      2.00000
      7       4.7382      2.00000
      8       5.5062      2.00000
      9       5.5628      2.00000
     10       5.7942      2.00004
     11       6.4916      0.62432
     12       7.0423     -0.00021
     13       7.4232     -0.00000
     14       8.0787     -0.00000
     15       8.2202     -0.00000
     16      10.4463     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4823      2.00000
      2      -3.2812      2.00000
      3      -2.6863      2.00000
      4      -1.0306      2.00000
      5       2.6957      2.00000
      6       3.3850      2.00000
      7       4.2854      2.00000
      8       4.6184      2.00000
      9       5.1696      2.00000
     10       6.2299      2.06311
     11       6.9532     -0.00196
     12       7.1538     -0.00001
     13       8.0432     -0.00000
     14       8.6422     -0.00000
     15       9.3798     -0.00000
     16      10.3214     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2026      2.00000
      2      -3.1272      2.00000
      3      -2.4816      2.00000
      4      -1.0238      2.00000
      5       2.0382      2.00000
      6       2.7069      2.00000
      7       3.4823      2.00000
      8       3.6266      2.00000
      9       4.7744      2.00000
     10       5.0341      2.00000
     11       7.3610     -0.00000
     12       8.7395     -0.00000
     13       9.3223     -0.00000
     14       9.4214     -0.00000
     15      10.1264     -0.00000
     16      11.0057     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7879      2.00000
      2      -3.0935      2.00000
      3      -2.1170      2.00000
      4      -1.2021      2.00000
      5       1.4190      2.00000
      6       1.9770      2.00000
      7       2.8699      2.00000
      8       3.7280      2.00000
      9       3.7962      2.00000
     10       4.7517      2.00000
     11       7.4500     -0.00000
     12       8.5509     -0.00000
     13       9.9980     -0.00000
     14      10.7422     -0.00000
     15      11.0619     -0.00000
     16      11.3552     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3521      2.00000
      2      -3.3521      2.00000
      3      -1.6275      2.00000
      4      -1.6275      2.00000
      5       1.4368      2.00000
      6       1.4368      2.00000
      7       2.9897      2.00000
      8       2.9897      2.00000
      9       4.2992      2.00000
     10       4.2992      2.00000
     11       7.8699     -0.00000
     12       7.8699     -0.00000
     13      10.5827     -0.00000
     14      10.5827     -0.00000
     15      11.6791     -0.00000
     16      11.6791     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8173      2.00000
      2      -3.2071      2.00000
      3      -2.8491      2.00000
      4      -0.5900      2.00000
      5       2.9606      2.00000
      6       4.1855      2.00000
      7       4.3631      2.00000
      8       5.0328      2.00000
      9       5.5019      2.00000
     10       6.4423      1.02993
     11       6.5416      0.28390
     12       6.6381     -0.04117
     13       7.3810     -0.00000
     14       8.7067     -0.00000
     15       8.7824     -0.00000
     16      10.1438     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7147      2.00000
      2      -3.1060      2.00000
      3      -2.8221      2.00000
      4      -0.6297      2.00000
      5       2.8164      2.00000
      6       3.3526      2.00000
      7       4.3953      2.00000
      8       4.4414      2.00000
      9       5.0313      2.00000
     10       6.2165      2.06885
     11       6.8629     -0.01203
     12       7.4616     -0.00000
     13       8.1263     -0.00000
     14       8.3953     -0.00000
     15       9.3156     -0.00000
     16      10.5929     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4161      2.00000
      2      -2.8704      2.00000
      3      -2.7421      2.00000
      4      -0.8216      2.00000
      5       2.0298      2.00000
      6       3.2231      2.00000
      7       3.4854      2.00000
      8       3.5694      2.00000
      9       4.7401      2.00000
     10       5.5656      2.00000
     11       7.2405     -0.00000
     12       8.0076     -0.00000
     13       8.8880     -0.00000
     14       9.4935     -0.00000
     15      10.0743     -0.00000
     16      11.3182     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9560      2.00000
      2      -2.9951      2.00000
      3      -2.3139      2.00000
      4      -1.2274      2.00000
      5       1.5651      2.00000
      6       2.3044      2.00000
      7       3.0831      2.00000
      8       3.9207      2.00000
      9       4.3185      2.00000
     10       4.7595      2.00000
     11       7.3218     -0.00000
     12       8.0200     -0.00000
     13       9.3719     -0.00000
     14      10.5485     -0.00000
     15      10.9596     -0.00000
     16      11.3036     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4223      2.00000
      2      -3.4223      2.00000
      3      -1.7590      2.00000
      4      -1.7590      2.00000
      5       1.6528      2.00000
      6       1.6528      2.00000
      7       3.4777      2.00000
      8       3.4777      2.00000
      9       4.3975      2.00000
     10       4.3975      2.00000
     11       7.5611     -0.00000
     12       7.5611     -0.00000
     13      10.1371     -0.00000
     14      10.1371     -0.00000
     15      11.3657     -0.00000
     16      11.3657     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2498      2.00000
      2      -3.4744      2.00000
      3      -2.0820      2.00000
      4       0.0248      2.00000
      5       2.7557      2.00000
      6       3.6690      2.00000
      7       4.0784      2.00000
      8       5.1642      2.00000
      9       5.2135      2.00000
     10       5.7560      2.00001
     11       7.2578     -0.00000
     12       7.6087     -0.00000
     13       7.7030     -0.00000
     14       8.8539     -0.00000
     15       9.6292     -0.00000
     16      10.2289     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1408      2.00000
      2      -3.3668      2.00000
      3      -2.1314      2.00000
      4      -0.1443      2.00000
      5       2.7478      2.00000
      6       2.9560      2.00000
      7       4.2064      2.00000
      8       4.8823      2.00000
      9       5.3764      2.00000
     10       6.0446      2.01567
     11       6.8437     -0.01656
     12       7.4264     -0.00000
     13       8.4666     -0.00000
     14       8.8678     -0.00000
     15       9.2112     -0.00000
     16      10.9476     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8188      2.00000
      2      -3.0522      2.00000
      3      -2.3690      2.00000
      4      -0.6077      2.00000
      5       2.1868      2.00000
      6       3.1636      2.00000
      7       3.6322      2.00000
      8       4.3019      2.00000
      9       5.1661      2.00000
     10       6.2609      2.03098
     11       6.8284     -0.02097
     12       7.7241     -0.00000
     13       8.4041     -0.00000
     14       8.6486     -0.00000
     15      10.3799     -0.00000
     16      11.1510     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3021      2.00000
      2      -2.9366      2.00000
      3      -2.5241      2.00000
      4      -1.2151      2.00000
      5       1.9908      2.00000
      6       3.1866      2.00000
      7       3.5447      2.00000
      8       3.8673      2.00000
      9       4.7568      2.00000
     10       5.4027      2.00000
     11       7.5375     -0.00000
     12       7.6879     -0.00000
     13       8.4623     -0.00000
     14       9.5342     -0.00000
     15      10.0312     -0.00000
     16      11.1178     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6364      2.00000
      2      -3.6364      2.00000
      3      -1.8914      2.00000
      4      -1.8914      2.00000
      5       2.3578      2.00000
      6       2.3578      2.00000
      7       4.1182      2.00000
      8       4.1182      2.00000
      9       4.5290      2.00000
     10       4.5290      2.00000
     11       7.7708     -0.00000
     12       7.7708     -0.00000
     13       9.0261     -0.00000
     14       9.0261     -0.00000
     15      10.5315     -0.00000
     16      10.5315     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5586      2.00000
      2      -3.6604      2.00000
      3      -1.2536      2.00000
      4       0.4119      2.00000
      5       2.5892      2.00000
      6       3.3054      2.00000
      7       3.7058      2.00000
      8       4.9140      2.00000
      9       4.9421      2.00000
     10       5.8745      2.00041
     11       7.6279     -0.00000
     12       8.2416     -0.00000
     13       8.7497     -0.00000
     14       8.7691     -0.00000
     15      10.1269     -0.00000
     16      10.3589     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4463      2.00000
      2      -3.5499      2.00000
      3      -1.4608      2.00000
      4       0.1566      2.00000
      5       2.5874      2.00000
      6       2.9928      2.00000
      7       4.1996      2.00000
      8       4.4144      2.00000
      9       5.5867      2.00000
     10       5.8716      2.00038
     11       7.3841     -0.00000
     12       7.7469     -0.00000
     13       8.6310     -0.00000
     14       9.3174     -0.00000
     15       9.5922     -0.00000
     16      10.4865     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1122      2.00000
      2      -3.2247      2.00000
      3      -2.0874      2.00000
      4      -0.4203      2.00000
      5       2.5109      2.00000
      6       2.9847      2.00000
      7       4.4014      2.00000
      8       4.7583      2.00000
      9       5.4504      2.00000
     10       5.8101      2.00007
     11       6.8303     -0.02040
     12       8.0023     -0.00000
     13       8.4334     -0.00000
     14       8.6512     -0.00000
     15       9.4892     -0.00000
     16      10.5689     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5673      2.00000
      2      -2.9987      2.00000
      3      -2.6499      2.00000
      4      -1.1740      2.00000
      5       2.6593      2.00000
      6       3.4554      2.00000
      7       4.0815      2.00000
      8       4.8207      2.00000
      9       5.0093      2.00000
     10       5.9020      2.00082
     11       6.8208     -0.02347
     12       8.1370     -0.00000
     13       8.2698     -0.00000
     14       8.4087     -0.00000
     15       8.6730     -0.00000
     16       9.9895     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8370      2.00000
      2      -3.8370      2.00000
      3      -1.9719      2.00000
      4      -1.9719      2.00000
      5       3.2351      2.00000
      6       3.2351      2.00000
      7       4.1454      2.00000
      8       4.1454      2.00000
      9       5.5424      2.00000
     10       5.5424      2.00000
     11       7.3544     -0.00000
     12       7.3544     -0.00000
     13       8.3533     -0.00000
     14       8.3533     -0.00000
     15       9.1383     -0.00000
     16       9.1383     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4879      2.00000
      2      -4.1288      2.00000
      3      -0.8290      2.00000
      4       0.8023      2.00000
      5       3.1678      2.00000
      6       3.3903      2.00000
      7       3.5781      2.00000
      8       4.4501      2.00000
      9       4.6346      2.00000
     10       5.3545      2.00000
     11       7.2117     -0.00000
     12       8.3169     -0.00000
     13       8.7375     -0.00000
     14       9.5397     -0.00000
     15      10.3250     -0.00000
     16      10.6955     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3758      2.00000
      2      -4.0145      2.00000
      3      -1.1509      2.00000
      4       0.4471      2.00000
      5       3.1102      2.00000
      6       3.4235      2.00000
      7       3.7327      2.00000
      8       4.6475      2.00000
      9       4.8653      2.00000
     10       5.5282      2.00000
     11       7.1652     -0.00000
     12       8.4713     -0.00000
     13       8.6966     -0.00000
     14       8.8764     -0.00000
     15       9.9801     -0.00000
     16      10.4895     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0425      2.00000
      2      -3.6753      2.00000
      3      -1.9311      2.00000
      4      -0.4101      2.00000
      5       3.2459      2.00000
      6       3.6937      2.00000
      7       4.0841      2.00000
      8       4.8929      2.00000
      9       5.3883      2.00000
     10       5.8675      2.00034
     11       6.8691     -0.01078
     12       7.6129     -0.00000
     13       7.8355     -0.00000
     14       8.9140     -0.00000
     15       9.6842     -0.00000
     16       9.8183     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4981      2.00000
      2      -3.1606      2.00000
      3      -2.8159      2.00000
      4      -1.4066      2.00000
      5       3.6857      2.00000
      6       4.1888      2.00000
      7       4.5479      2.00000
      8       4.9643      2.00000
      9       5.7204      2.00000
     10       5.8739      2.00040
     11       6.5949      0.05076
     12       6.8196     -0.02388
     13       7.2079     -0.00000
     14       8.5830     -0.00000
     15       8.6923     -0.00000
     16       9.0390     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7675      2.00000
      2      -3.7675      2.00000
      3      -2.3271      2.00000
      4      -2.3271      2.00000
      5       4.2736      2.00000
      6       4.2736      2.00000
      7       4.8803      2.00000
      8       4.8803      2.00000
      9       5.5476      2.00000
     10       5.5476      2.00000
     11       6.6034      0.02648
     12       6.6034      0.02648
     13       7.6761     -0.00000
     14       7.6761     -0.00000
     15       8.5613     -0.00000
     16       8.5614     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4176      2.00000
      2      -3.9887      2.00000
      3      -1.1678      2.00000
      4       0.5578      2.00000
      5       2.9295      2.00000
      6       3.4793      2.00000
      7       3.6426      2.00000
      8       4.5954      2.00000
      9       4.7741      2.00000
     10       5.7536      2.00001
     11       7.3251     -0.00000
     12       8.5043     -0.00000
     13       9.0145     -0.00000
     14       9.0269     -0.00000
     15       9.8904     -0.00000
     16      10.2065     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3065      2.00000
      2      -3.8752      2.00000
      3      -1.3937      2.00000
      4       0.3013      2.00000
      5       2.8125      2.00000
      6       3.1179      2.00000
      7       3.9136      2.00000
      8       4.4445      2.00000
      9       5.5563      2.00000
     10       5.9365      2.00187
     11       7.2287     -0.00000
     12       7.6486     -0.00000
     13       8.8353     -0.00000
     14       9.3023     -0.00000
     15       9.8582     -0.00000
     16      10.3705     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9767      2.00000
      2      -3.5393      2.00000
      3      -2.0215      2.00000
      4      -0.4072      2.00000
      5       2.6523      2.00000
      6       3.3651      2.00000
      7       3.7830      2.00000
      8       5.0327      2.00000
      9       5.8107      2.00007
     10       6.0894      2.03025
     11       6.7287     -0.06248
     12       7.2135     -0.00000
     13       8.4205     -0.00000
     14       8.9646     -0.00000
     15       9.5524     -0.00000
     16      10.4138     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4403      2.00000
      2      -3.0572      2.00000
      3      -2.7907      2.00000
      4      -1.3248      2.00000
      5       2.9629      2.00000
      6       3.7360      2.00000
      7       4.0680      2.00000
      8       4.6863      2.00000
      9       5.4873      2.00000
     10       5.7400      2.00001
     11       6.7570     -0.05022
     12       7.4076     -0.00000
     13       8.1303     -0.00000
     14       8.5832     -0.00000
     15       8.9863     -0.00000
     16      10.2388     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7269      2.00000
      2      -3.7269      2.00000
      3      -2.2129      2.00000
      4      -2.2129      2.00000
      5       3.5994      2.00000
      6       3.5994      2.00000
      7       4.2794      2.00000
      8       4.2794      2.00000
      9       5.3614      2.00000
     10       5.3614      2.00000
     11       7.2541     -0.00000
     12       7.2541     -0.00000
     13       8.0689     -0.00000
     14       8.0689     -0.00000
     15       9.5105     -0.00000
     16       9.5105     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1633      2.00000
      2      -3.6845      2.00000
      3      -1.9371      2.00000
      4      -0.1142      2.00000
      5       2.8613      2.00000
      6       3.7912      2.00000
      7       4.0843      2.00000
      8       4.9274      2.00000
      9       5.0013      2.00000
     10       6.2916      1.96476
     11       7.3019     -0.00000
     12       7.8836     -0.00000
     13       7.9161     -0.00000
     14       8.9741     -0.00000
     15       9.2918     -0.00000
     16       9.9655     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0557      2.00000
      2      -3.5737      2.00000
      3      -2.0104      2.00000
      4      -0.2038      2.00000
      5       2.7213      2.00000
      6       2.9584      2.00000
      7       3.8886      2.00000
      8       5.2469      2.00000
      9       5.7081      2.00000
     10       6.3382      1.78060
     11       6.5993      0.03776
     12       7.4132     -0.00000
     13       8.2308     -0.00000
     14       9.3533     -0.00000
     15       9.8821     -0.00000
     16       9.9804     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7381      2.00000
      2      -3.2480      2.00000
      3      -2.2971      2.00000
      4      -0.5596      2.00000
      5       2.0465      2.00000
      6       2.9451      2.00000
      7       3.4824      2.00000
      8       4.7044      2.00000
      9       5.7148      2.00000
     10       5.9291      2.00158
     11       6.9777     -0.00110
     12       7.5588     -0.00000
     13       8.7360     -0.00000
     14       9.5136     -0.00000
     15      10.0607     -0.00000
     16      10.4332     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2303      2.00000
      2      -2.9265      2.00000
      3      -2.6487      2.00000
      4      -1.2212      2.00000
      5       1.9850      2.00000
      6       3.0592      2.00000
      7       3.2931      2.00000
      8       3.9082      2.00000
      9       5.0135      2.00000
     10       5.4820      2.00000
     11       7.7257     -0.00000
     12       8.1107     -0.00000
     13       8.9997     -0.00000
     14       9.7632     -0.00000
     15       9.8750     -0.00000
     16      10.6281     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5799      2.00000
      2      -3.5799      2.00000
      3      -1.9932      2.00000
      4      -1.9932      2.00000
      5       2.4751      2.00000
      6       2.4751      2.00000
      7       3.5498      2.00000
      8       3.5498      2.00000
      9       4.9795      2.00000
     10       4.9795      2.00000
     11       8.3034     -0.00000
     12       8.3034     -0.00000
     13       9.0614     -0.00000
     14       9.0614     -0.00000
     15      10.5796     -0.00000
     16      10.5796     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7618      2.00000
      2      -3.3180      2.00000
      3      -2.7436      2.00000
      4      -0.8395      2.00000
      5       3.0296      2.00000
      6       4.2811      2.00000
      7       4.6407      2.00000
      8       5.0945      2.00000
      9       5.3269      2.00000
     10       6.7372     -0.05908
     11       6.8155     -0.02530
     12       6.9175     -0.00426
     13       7.4289     -0.00000
     14       8.2497     -0.00000
     15       8.4110     -0.00000
     16       9.6923     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6607      2.00000
      2      -3.2112      2.00000
      3      -2.7292      2.00000
      4      -0.8324      2.00000
      5       2.9907      2.00000
      6       3.0374      2.00000
      7       4.1710      2.00000
      8       5.0666      2.00000
      9       5.5886      2.00000
     10       6.2182      2.06833
     11       6.5579      0.19726
     12       7.5098     -0.00000
     13       8.2774     -0.00000
     14       8.4422     -0.00000
     15       9.5934     -0.00000
     16       9.7379     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3669      2.00000
      2      -2.9061      2.00000
      3      -2.7373      2.00000
      4      -0.8925      2.00000
      5       1.9531      2.00000
      6       2.6646      2.00000
      7       3.4674      2.00000
      8       3.9939      2.00000
      9       5.1276      2.00000
     10       5.6213      2.00000
     11       7.7608     -0.00000
     12       8.0599     -0.00000
     13       9.3492     -0.00000
     14       9.6194     -0.00000
     15      10.0181     -0.00000
     16      10.3361     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9157      2.00000
      2      -2.9584      2.00000
      3      -2.3872      2.00000
      4      -1.2070      2.00000
      5       1.4653      2.00000
      6       2.3252      2.00000
      7       2.5730      2.00000
      8       3.5671      2.00000
      9       4.6059      2.00000
     10       5.3869      2.00000
     11       8.1630     -0.00000
     12       9.0147     -0.00000
     13       9.5357     -0.00000
     14       9.9773     -0.00000
     15      10.5891     -0.00000
     16      10.9993     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3921      2.00000
      2      -3.3921      2.00000
      3      -1.7774      2.00000
      4      -1.7774      2.00000
      5       1.6602      2.00000
      6       1.6602      2.00000
      7       2.8558      2.00000
      8       2.8558      2.00000
      9       4.9557      2.00000
     10       4.9557      2.00000
     11       8.6512     -0.00000
     12       8.6512     -0.00000
     13      10.0168     -0.00000
     14      10.0168     -0.00000
     15      10.8431     -0.00000
     16      10.8431     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4287      2.00000
      2      -3.2383      2.00000
      3      -3.1786      2.00000
      4      -1.0906      2.00000
      5       3.3083      2.00000
      6       4.6854      2.00000
      7       4.7231      2.00000
      8       5.4785      2.00000
      9       5.5853      2.00000
     10       5.8328      2.00013
     11       6.1941      2.07057
     12       7.0066     -0.00054
     13       7.3211     -0.00000
     14       7.8487     -0.00000
     15       8.1176     -0.00000
     16       9.8642     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3340      2.00000
      2      -3.1846      2.00000
      3      -3.0806      2.00000
      4      -1.0636      2.00000
      5       3.0825      2.00000
      6       3.5175      2.00000
      7       4.3941      2.00000
      8       4.5008      2.00000
      9       5.2764      2.00000
     10       6.1276      2.04694
     11       7.0463     -0.00018
     12       7.1155     -0.00002
     13       7.8418     -0.00000
     14       8.6048     -0.00000
     15       9.3281     -0.00000
     16       9.8585     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0644      2.00000
      2      -3.0843      2.00000
      3      -2.7763      2.00000
      4      -1.0525      2.00000
      5       2.1206      2.00000
      6       2.6349      2.00000
      7       3.0938      2.00000
      8       4.2936      2.00000
      9       4.7125      2.00000
     10       5.4004      2.00000
     11       7.4405     -0.00000
     12       8.9685     -0.00000
     13       9.1597     -0.00000
     14       9.8378     -0.00000
     15       9.9070     -0.00000
     16      10.3117     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6731      2.00000
      2      -3.0695      2.00000
      3      -2.2973      2.00000
      4      -1.2496      2.00000
      5       1.3998      2.00000
      6       1.8907      2.00000
      7       2.4224      2.00000
      8       3.4513      2.00000
      9       4.7187      2.00000
     10       5.3072      2.00000
     11       7.9333     -0.00000
     12       9.0121     -0.00000
     13       9.7769     -0.00000
     14      10.1281     -0.00000
     15      10.7649     -0.00000
     16      10.8601     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2822      2.00000
      2      -3.2822      2.00000
      3      -1.7288      2.00000
      4      -1.7288      2.00000
      5       1.3393      2.00000
      6       1.3393      2.00000
      7       2.6684      2.00000
      8       2.6684      2.00000
      9       5.0639      2.00000
     10       5.0639      2.00000
     11       8.5044     -0.00000
     12       8.5044     -0.00000
     13       9.7797     -0.00000
     14       9.7797     -0.00000
     15      11.3196     -0.00000
     16      11.3196     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6651      2.00000
      2      -3.4724      2.00000
      3      -2.8577      2.00000
      4      -0.6366      2.00000
      5       3.4832      2.00000
      6       4.3875      2.00000
      7       4.6544      2.00000
      8       5.0259      2.00000
      9       5.2115      2.00000
     10       6.1448      2.05482
     11       6.4778      0.73392
     12       6.6232     -0.01813
     13       7.1145     -0.00002
     14       8.5684     -0.00000
     15       8.6677     -0.00000
     16      10.4095     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5652      2.00000
      2      -3.3658      2.00000
      3      -2.8304      2.00000
      4      -0.6591      2.00000
      5       2.9105      2.00000
      6       3.6160      2.00000
      7       4.6397      2.00000
      8       4.7624      2.00000
      9       4.8257      2.00000
     10       6.2442      2.05198
     11       6.5621      0.17739
     12       6.9720     -0.00127
     13       8.1421     -0.00000
     14       8.4506     -0.00000
     15       9.7928     -0.00000
     16      10.3056     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2758      2.00000
      2      -3.0630      2.00000
      3      -2.7931      2.00000
      4      -0.8189      2.00000
      5       1.9679      2.00000
      6       2.8616      2.00000
      7       3.4291      2.00000
      8       4.6023      2.00000
      9       4.8004      2.00000
     10       5.5273      2.00000
     11       6.8636     -0.01189
     12       8.2812     -0.00000
     13       9.4261     -0.00000
     14       9.5726     -0.00000
     15      10.0180     -0.00000
     16      10.3924     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8363      2.00000
      2      -2.9716      2.00000
      3      -2.5139      2.00000
      4      -1.2599      2.00000
      5       1.4632      2.00000
      6       2.2949      2.00000
      7       2.6900      2.00000
      8       3.9444      2.00000
      9       4.9582      2.00000
     10       5.2480      2.00000
     11       7.3891     -0.00000
     12       8.6496     -0.00000
     13       9.6671     -0.00000
     14       9.8270     -0.00000
     15      10.1672     -0.00000
     16      11.0417     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3413      2.00000
      2      -3.3413      2.00000
      3      -1.8928      2.00000
      4      -1.8928      2.00000
      5       1.5952      2.00000
      6       1.5952      2.00000
      7       3.1200      2.00000
      8       3.1200      2.00000
      9       5.1753      2.00000
     10       5.1753      2.00000
     11       8.0012     -0.00000
     12       8.0012     -0.00000
     13       9.6603     -0.00000
     14       9.6603     -0.00000
     15      10.8541     -0.00000
     16      10.8541     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0775      2.00000
      2      -3.8397      2.00000
      3      -2.0474      2.00000
      4       0.0994      2.00000
      5       3.3963      2.00000
      6       3.8843      2.00000
      7       4.2852      2.00000
      8       4.8016      2.00000
      9       4.8994      2.00000
     10       5.6039      2.00000
     11       6.5993      0.03758
     12       7.6599     -0.00000
     13       7.7563     -0.00000
     14       8.9889     -0.00000
     15       9.6510     -0.00000
     16      10.5915     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9705      2.00000
      2      -3.7286      2.00000
      3      -2.0971      2.00000
      4      -0.0619      2.00000
      5       2.7208      2.00000
      6       3.6038      2.00000
      7       4.2717      2.00000
      8       4.9349      2.00000
      9       5.0918      2.00000
     10       6.1601      2.06136
     11       6.5614      0.18053
     12       6.7600     -0.04884
     13       8.4465     -0.00000
     14       9.2111     -0.00000
     15       9.6132     -0.00000
     16      10.7492     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6554      2.00000
      2      -3.4015      2.00000
      3      -2.3206      2.00000
      4      -0.5736      2.00000
      5       2.0509      2.00000
      6       3.2607      2.00000
      7       4.3384      2.00000
      8       4.3910      2.00000
      9       5.1459      2.00000
     10       6.1608      2.06162
     11       6.4153      1.25499
     12       7.4683     -0.00000
     13       8.6616     -0.00000
     14       9.1312     -0.00000
     15      10.1448     -0.00000
     16      10.5175     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1533      2.00000
      2      -2.9692      2.00000
      3      -2.7185      2.00000
      4      -1.3297      2.00000
      5       1.9179      2.00000
      6       3.2249      2.00000
      7       3.4653      2.00000
      8       4.5243      2.00000
      9       5.1688      2.00000
     10       5.4453      2.00000
     11       6.8946     -0.00673
     12       8.0308     -0.00000
     13       8.5430     -0.00000
     14       9.5194     -0.00000
     15       9.7909     -0.00000
     16      10.5117     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5175      2.00000
      2      -3.5175      2.00000
      3      -2.1287      2.00000
      4      -2.1287      2.00000
      5       2.3615      2.00000
      6       2.3615      2.00000
      7       4.0400      2.00000
      8       4.0400      2.00000
      9       5.2159      2.00000
     10       5.2159      2.00000
     11       7.4708     -0.00000
     12       7.4708     -0.00000
     13       9.1169     -0.00000
     14       9.1169     -0.00000
     15      10.1457     -0.00000
     16      10.1457     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3701      2.00000
      2      -4.0772      2.00000
      3      -1.2362      2.00000
      4       0.6668      2.00000
      5       3.2741      2.00000
      6       3.5302      2.00000
      7       3.8077      2.00000
      8       4.5225      2.00000
      9       5.0049      2.00000
     10       5.1054      2.00000
     11       6.8976     -0.00635
     12       8.4622     -0.00000
     13       8.5624     -0.00000
     14       8.8029     -0.00000
     15      10.0799     -0.00000
     16      10.5595     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2593      2.00000
      2      -3.9636      2.00000
      3      -1.4327      2.00000
      4       0.3280      2.00000
      5       2.8394      2.00000
      6       3.7148      2.00000
      7       4.1491      2.00000
      8       4.2414      2.00000
      9       5.2135      2.00000
     10       5.7454      2.00001
     11       6.8544     -0.01389
     12       7.4422     -0.00000
     13       8.7180     -0.00000
     14       9.3637     -0.00000
     15       9.8007     -0.00000
     16      10.3636     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9303      2.00000
      2      -3.6271      2.00000
      3      -2.0134      2.00000
      4      -0.4642      2.00000
      5       2.5786      2.00000
      6       4.0015      2.00000
      7       4.2042      2.00000
      8       4.7368      2.00000
      9       5.3930      2.00000
     10       5.9700      2.00390
     11       6.7536     -0.05178
     12       6.8854     -0.00802
     13       8.6773     -0.00000
     14       8.8157     -0.00000
     15       9.2636     -0.00000
     16      10.5341     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3959      2.00000
      2      -3.1204      2.00000
      3      -2.7816      2.00000
      4      -1.4041      2.00000
      5       2.8130      2.00000
      6       4.3175      2.00000
      7       4.4261      2.00000
      8       4.6543      2.00000
      9       5.3337      2.00000
     10       5.8614      2.00029
     11       6.4717      0.78298
     12       7.3263     -0.00000
     13       7.8133     -0.00000
     14       8.5700     -0.00000
     15       8.8173     -0.00000
     16       9.9584     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6874      2.00000
      2      -3.6874      2.00000
      3      -2.2957      2.00000
      4      -2.2957      2.00000
      5       3.4568      2.00000
      6       3.4568      2.00000
      7       4.8291      2.00000
      8       4.8291      2.00000
      9       5.5107      2.00000
     10       5.5107      2.00000
     11       6.7847     -0.03760
     12       6.7847     -0.03760
     13       8.0674     -0.00000
     14       8.0674     -0.00000
     15       9.2163     -0.00000
     16       9.2163     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.812 -67.380   0.027  -0.018  -0.000   0.043  -0.029  -0.000
-67.380 116.461  -0.045   0.029   0.000  -0.072   0.047   0.000
  0.027  -0.045   9.192   0.001  -0.000  14.639   0.002  -0.000
 -0.018   0.029   0.001   9.195   0.000   0.002  14.644   0.000
 -0.000   0.000  -0.000   0.000   9.193  -0.000   0.000  14.640
  0.043  -0.072  14.639   0.002  -0.000  23.322   0.003  -0.000
 -0.029   0.047   0.002  14.644   0.000   0.003  23.330   0.000
 -0.000   0.000  -0.000   0.000  14.640  -0.000   0.000  23.325
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.006   0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.010  -0.084   0.062  -0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.010   0.005   0.043  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.084   0.043   2.640  -0.072   0.000  -0.643   0.014   0.000   0.000   0.002  -0.031   0.000  -0.006
  0.062  -0.030  -0.072   2.524   0.000   0.014  -0.630   0.000   0.000   0.057  -0.121   0.000   0.006
  0.000   0.000   0.000  -0.000   2.672  -0.000   0.000  -0.674   0.100   0.000   0.000   0.015   0.000
  0.011  -0.011  -0.643   0.014   0.000   0.189  -0.003   0.000  -0.000  -0.000   0.007  -0.000   0.002
 -0.010   0.008   0.014  -0.630   0.000  -0.003   0.185  -0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.674   0.000   0.000   0.202  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000  -0.000   0.000   0.100   0.000   0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.002   0.057  -0.000  -0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.121   0.000   0.007   0.030   0.000  -0.000  -0.003   0.014   0.000  -0.001
 -0.000   0.000   0.000   0.000   0.015   0.000  -0.000  -0.003   0.002   0.000   0.000   0.007  -0.000
  0.002   0.000  -0.006   0.006   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0110
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0490: real time    0.0490
    STRESS:  cpu time    0.1151: real time    0.1151
    FORCOR:  cpu time    0.0031: real time    0.0032
    FORHAR:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.49959    -7.49959    -7.49959
  Ewald    -192.99906  -209.04389  -234.32787    -0.00000    -0.28423    -0.00000
  Hartree    18.64163    13.45801    -1.14576    -0.00000     0.79586    -0.00000
  E(xc)     -79.81360   -79.84729   -80.07702     0.00000     0.00874    -0.00000
  Local    -134.12244  -114.03680   -73.97566     0.00000    -1.29489     0.00000
  n-local   331.29176   331.13468   331.67204     0.39282     0.11379    -0.55280
  augment   -68.56453   -68.76694   -68.88155    -0.00000    -0.14623     0.00000
  Kinetic   133.18591   134.65763   134.31175     0.72821     0.76820    -0.36063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12007     0.05580     0.07634     0.00000    -0.03875     0.00000
  in kB       1.51295     0.70316     0.96187     0.00000    -0.48831     0.00000
  external pressure =        1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.15
      direct lattice vectors                 reciprocal lattice vectors
     4.398747290  0.000000000  0.000000000     0.227337452  0.000000000  0.000000000
     0.000000000  4.526500453 -0.032519868     0.000000000  0.220604518 -0.044082313
     0.000000000  1.274274297  6.376949076     0.000000000  0.001124994  0.156589999

  length of vectors
     4.398747290  4.526617268  6.503018876     0.227337452  0.224965783  0.156594040


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.414E-13 0.875E+01 -.210E+02   0.905E-14 -.124E+02 0.235E+02   0.278E-16 0.366E+01 -.249E+01   -.330E-15 -.412E-03 0.471E-03
   -.313E-13 -.393E+01 -.235E+02   -.786E-14 0.690E+01 0.284E+02   -.694E-17 -.295E+01 -.491E+01   -.120E-15 0.237E-03 0.412E-03
   -.476E-13 0.393E+01 0.235E+02   -.130E-14 -.690E+01 -.284E+02   0.694E-17 0.295E+01 0.491E+01   0.418E-15 -.237E-03 -.412E-03
   -.294E-13 -.875E+01 0.210E+02   -.154E-15 0.124E+02 -.235E+02   -.278E-16 -.366E+01 0.249E+01   0.950E-15 0.412E-03 -.471E-03
 -----------------------------------------------------------------------------------------------
   -.150E-12 0.347E-05 0.190E-04   -.256E-15 0.178E-14 -.711E-14   0.000E+00 0.000E+00 0.000E+00   0.917E-15 0.301E-10 0.260E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29906      3.85141      4.33877         0.000000      0.010755     -0.016258
      1.09969      1.26255      4.85494         0.000000      0.016610      0.000268
      3.29906      4.53823      1.48949         0.000000     -0.016610     -0.000268
      1.09969      1.94936      2.00566         0.000000     -0.010755      0.016258
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11007496 eV

  energy  without entropy=      -16.11452779  energy(sigma->0) =      -16.11155924
 
 d Force = 0.4700688E-04[ 0.281E-04, 0.659E-04]  d Energy = 0.2474495E-03-0.200E-03
 d Force =-0.4674746E-01[-0.469E-01,-0.466E-01]  d Ewald  =-0.3057912E+00 0.259E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0039: real time    0.0039


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000247  1 .order   -0.000251   -0.000306   -0.000196
  (g-gl).g = 0.802E-03      g.g   = 0.786E-03  gl.gl    = 0.508E-03
 g(Force)  = 0.727E-04   g(Stress)= 0.714E-03 ortho     =-0.122E-04
 gamma     =   1.57817
 trial     =   0.39944
 opt step  =   1.10398  (harmonic =   1.10398) maximal distance =0.00308131
 next E    =   -16.110251   (d E  =  -0.00042)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0204: real time    0.0204
     LOOP+:  cpu time    4.2859: real time    4.3650


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0085
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9388: real time    0.9438
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9540: real time    0.9643

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) :-0.3460185E-03  (-0.1963917E-02)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.2050548 magnetization 

 Broyden mixing:
  rms(total) = 0.66837E-02    rms(broyden)= 0.66834E-02
  rms(prec ) = 0.12896E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48360701
  Ewald energy   TEWEN  =      -635.83257299
  -Hartree energ DENC   =       -31.01515884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86963457
  PAW double counting   =      1131.18934015     -915.56044945
  entropy T*S    EENTRO =         0.00440141
  eigenvalues    EBANDS =        26.65447676
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11042100 eV

  energy without entropy =      -16.11482240  energy(sigma->0) =      -16.11188813


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0152
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9340: real time    0.9357
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9601: real time    0.9630

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.9822849E-04  (-0.5947600E-04)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.2053861 magnetization 

 Broyden mixing:
  rms(total) = 0.42338E-02    rms(broyden)= 0.42338E-02
  rms(prec ) = 0.78701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9020
  1.9020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48360701
  Ewald energy   TEWEN  =      -635.83257299
  -Hartree energ DENC   =       -31.05881630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.87380478
  PAW double counting   =      1129.86137724     -914.23224551
  entropy T*S    EENTRO =         0.00440361
  eigenvalues    EBANDS =        26.70215942
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11032277 eV

  energy without entropy =      -16.11472637  energy(sigma->0) =      -16.11179064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9579: real time    0.9590
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9720: real time    0.9821

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.7921739E-04  (-0.1493601E-04)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.2041591 magnetization 

 Broyden mixing:
  rms(total) = 0.90020E-03    rms(broyden)= 0.90019E-03
  rms(prec ) = 0.12511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  0.9051  2.1622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48360701
  Ewald energy   TEWEN  =      -635.83257299
  -Hartree energ DENC   =       -31.11465239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88083316
  PAW double counting   =      1127.01055982     -911.38079904
  entropy T*S    EENTRO =         0.00440314
  eigenvalues    EBANDS =        26.76447452
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11024355 eV

  energy without entropy =      -16.11464669  energy(sigma->0) =      -16.11171126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6076: real time    0.6094
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6218: real time    0.6321

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1729271E-06  (-0.7259568E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.2040684 magnetization 

 Broyden mixing:
  rms(total) = 0.67867E-03    rms(broyden)= 0.67867E-03
  rms(prec ) = 0.82836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9405
  0.9755  2.4231  2.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48360701
  Ewald energy   TEWEN  =      -635.83257299
  -Hartree energ DENC   =       -31.11639011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88144106
  PAW double counting   =      1127.29059858     -911.66012818
  entropy T*S    EENTRO =         0.00440352
  eigenvalues    EBANDS =        26.76611032
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11024338 eV

  energy without entropy =      -16.11464690  energy(sigma->0) =      -16.11171122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5974: real time    0.5984
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6020: real time    0.6118

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3787204E-07  (-0.1377291E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.2040684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48360701
  Ewald energy   TEWEN  =      -635.83257299
  -Hartree energ DENC   =       -31.11619073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88179860
  PAW double counting   =      1128.01145402     -912.37998147
  entropy T*S    EENTRO =         0.00440421
  eigenvalues    EBANDS =        26.76526560
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11024341 eV

  energy without entropy =      -16.11464763  energy(sigma->0) =      -16.11171149


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4205       2 -86.5401       3 -86.5401       4 -86.4205
 
 
 
 E-fermi :   6.4225     XC(G=0):  -9.3102     alpha+bet :-11.2377


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7842      2.00000
      2      -3.4101      2.00000
      3      -0.8145      2.00000
      4       0.0658      2.00000
      5       2.2102      2.00000
      6       3.0490      2.00000
      7       3.6856      2.00000
      8       4.2593      2.00000
      9       5.0678      2.00000
     10       6.3633      1.47781
     11       8.5188     -0.00000
     12       9.1837     -0.00000
     13       9.2814     -0.00000
     14       9.3397     -0.00000
     15       9.5609     -0.00000
     16       9.9940     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6706      2.00000
      2      -3.3008      2.00000
      3      -1.2100      2.00000
      4       0.0099      2.00000
      5       2.0888      2.00000
      6       3.2025      2.00000
      7       3.7213      2.00000
      8       4.5006      2.00000
      9       5.1512      2.00000
     10       5.9474      2.00397
     11       8.5802     -0.00000
     12       8.9582     -0.00000
     13       9.2188     -0.00000
     14       9.4670     -0.00000
     15       9.4750     -0.00000
     16       9.7884     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3320      2.00000
      2      -2.9790      2.00000
      3      -2.0968      2.00000
      4      -0.3046      2.00000
      5       1.9768      2.00000
      6       3.5407      2.00000
      7       3.9814      2.00000
      8       5.0037      2.00000
      9       5.1226      2.00000
     10       5.3742      2.00000
     11       7.7727     -0.00000
     12       7.9518     -0.00000
     13       9.0786     -0.00000
     14       9.1665     -0.00000
     15       9.7971     -0.00000
     16       9.9098     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7765      2.00000
      2      -3.1112      2.00000
      3      -2.4357      2.00000
      4      -0.9709      2.00000
      5       2.2569      2.00000
      6       3.5859      2.00000
      7       4.5216      2.00000
      8       4.5712      2.00000
      9       5.5079      2.00000
     10       5.5971      2.00000
     11       6.8603     -0.00828
     12       7.1490     -0.00000
     13       8.2740     -0.00000
     14       8.3427     -0.00000
     15       9.9297     -0.00000
     16      10.0132     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0224      2.00000
      2      -4.0224      2.00000
      3      -1.7477      2.00000
      4      -1.7477      2.00000
      5       2.8807      2.00000
      6       2.8807      2.00000
      7       5.0336      2.00000
      8       5.0336      2.00000
      9       5.2956      2.00000
     10       5.2956      2.00000
     11       6.9081     -0.00318
     12       6.9081     -0.00318
     13       7.7629     -0.00000
     14       7.7629     -0.00000
     15      10.0422     -0.00000
     16      10.0422     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6845      2.00000
      2      -3.3350      2.00000
      3      -1.2005      2.00000
      4       0.0237      2.00000
      5       2.0376      2.00000
      6       3.1673      2.00000
      7       3.7826      2.00000
      8       4.8018      2.00000
      9       5.1653      2.00000
     10       6.1416      2.06323
     11       8.3861     -0.00000
     12       8.8057     -0.00000
     13       8.9108     -0.00000
     14       9.1414     -0.00000
     15       9.6412     -0.00000
     16       9.8295     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5718      2.00000
      2      -3.2266      2.00000
      3      -1.4520      2.00000
      4      -0.0855      2.00000
      5       2.0101      2.00000
      6       2.9115      2.00000
      7       4.2199      2.00000
      8       4.4036      2.00000
      9       5.7150      2.00001
     10       5.8382      2.00029
     11       7.5924     -0.00000
     12       8.6442     -0.00000
     13       8.9274     -0.00000
     14       9.5430     -0.00000
     15       9.6398     -0.00000
     16       9.9725     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2364      2.00000
      2      -2.9083      2.00000
      3      -2.1544      2.00000
      4      -0.4058      2.00000
      5       2.0705      2.00000
      6       2.7634      2.00000
      7       4.1845      2.00000
      8       4.7348      2.00000
      9       5.3408      2.00000
     10       5.7896      2.00007
     11       6.9820     -0.00055
     12       8.2045     -0.00000
     13       8.5842     -0.00000
     14       9.4838     -0.00000
     15       9.8698     -0.00000
     16      10.3989     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6884      2.00000
      2      -3.0746      2.00000
      3      -2.3800      2.00000
      4      -0.9917      2.00000
      5       2.3429      2.00000
      6       3.0187      2.00000
      7       3.9431      2.00000
      8       4.5334      2.00000
      9       4.8871      2.00000
     10       5.6892      2.00000
     11       6.9816     -0.00056
     12       8.0417     -0.00000
     13       8.2812     -0.00000
     14       9.0061     -0.00000
     15       9.8526     -0.00000
     16      10.1397     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9504      2.00000
      2      -3.9504      2.00000
      3      -1.7142      2.00000
      4      -1.7142      2.00000
      5       2.8873      2.00000
      6       2.8873      2.00000
      7       3.9232      2.00000
      8       3.9232      2.00000
      9       5.2611      2.00000
     10       5.2611      2.00000
     11       7.4452     -0.00000
     12       7.4452     -0.00000
     13       8.6468     -0.00000
     14       8.6468     -0.00000
     15       9.8205     -0.00000
     16       9.8205     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3946      2.00000
      2      -3.1340      2.00000
      3      -1.9929      2.00000
      4      -0.3164      2.00000
      5       2.0076      2.00000
      6       3.5112      2.00000
      7       4.1764      2.00000
      8       5.4277      2.00000
      9       5.4590      2.00000
     10       5.7827      2.00006
     11       7.6218     -0.00000
     12       7.7835     -0.00000
     13       8.3888     -0.00000
     14       9.0715     -0.00000
     15       9.1929     -0.00000
     16       9.8130     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2850      2.00000
      2      -3.0286      2.00000
      3      -2.0680      2.00000
      4      -0.4044      2.00000
      5       2.0914      2.00000
      6       2.7465      2.00000
      7       4.3774      2.00000
      8       5.0976      2.00000
      9       5.3942      2.00000
     10       6.0694      2.03159
     11       6.9490     -0.00126
     12       8.0054     -0.00000
     13       8.2941     -0.00000
     14       9.1998     -0.00000
     15       9.5806     -0.00000
     16      10.3420     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9605      2.00000
      2      -2.7199      2.00000
      3      -2.3856      2.00000
      4      -0.6636      2.00000
      5       2.1760      2.00000
      6       2.3568      2.00000
      7       3.6161      2.00000
      8       4.4511      2.00000
      9       5.0366      2.00000
     10       6.0798      2.03593
     11       7.0550     -0.00007
     12       7.7928     -0.00000
     13       8.4997     -0.00000
     14       9.5417     -0.00000
     15      10.5033     -0.00000
     16      10.9314     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4379      2.00000
      2      -3.0097      2.00000
      3      -2.2349      2.00000
      4      -1.0740      2.00000
      5       2.0904      2.00000
      6       2.6762      2.00000
      7       3.3424      2.00000
      8       3.7025      2.00000
      9       4.2370      2.00000
     10       5.2320      2.00000
     11       7.8502     -0.00000
     12       8.1423     -0.00000
     13       8.7621     -0.00000
     14       9.8198     -0.00000
     15      10.3043     -0.00000
     16      11.2105     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7567      2.00000
      2      -3.7567      2.00000
      3      -1.6411      2.00000
      4      -1.6411      2.00000
      5       2.4450      2.00000
      6       2.4450      2.00000
      7       3.3935      2.00000
      8       3.3935      2.00000
      9       4.3513      2.00000
     10       4.3513      2.00000
     11       8.3092     -0.00000
     12       8.3092     -0.00000
     13       9.2079     -0.00000
     14       9.2079     -0.00000
     15      10.7040     -0.00000
     16      10.7040     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9638      2.00000
      2      -3.0988      2.00000
      3      -2.5503      2.00000
      4      -0.8612      2.00000
      5       2.3505      2.00000
      6       4.0246      2.00000
      7       4.5617      2.00000
      8       4.8015      2.00000
      9       5.6614      2.00000
     10       6.5746      0.04163
     11       6.7794     -0.03007
     12       6.8978     -0.00395
     13       8.2885     -0.00000
     14       8.3817     -0.00000
     15       8.5570     -0.00000
     16       9.7617     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8601      2.00000
      2      -3.0223      2.00000
      3      -2.5182      2.00000
      4      -0.8685      2.00000
      5       2.4546      2.00000
      6       2.9498      2.00000
      7       4.5133      2.00000
      8       4.5546      2.00000
      9       5.1994      2.00000
     10       6.1372      2.06153
     11       6.8873     -0.00490
     12       7.8597     -0.00000
     13       8.1973     -0.00000
     14       8.5063     -0.00000
     15       9.4708     -0.00000
     16      10.1274     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5571      2.00000
      2      -2.8882      2.00000
      3      -2.4056      2.00000
      4      -0.9478      2.00000
      5       2.0099      2.00000
      6       2.7427      2.00000
      7       3.3369      2.00000
      8       3.8355      2.00000
      9       4.4967      2.00000
     10       5.5308      2.00000
     11       7.3872     -0.00000
     12       8.0127     -0.00000
     13       8.8536     -0.00000
     14       9.8403     -0.00000
     15      10.1478     -0.00000
     16      11.2590     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0857      2.00000
      2      -3.0414      2.00000
      3      -2.0722      2.00000
      4      -1.1864      2.00000
      5       1.6301      2.00000
      6       2.4348      2.00000
      7       2.9768      2.00000
      8       3.3891      2.00000
      9       3.9066      2.00000
     10       4.6997      2.00000
     11       7.2376     -0.00000
     12       8.2296     -0.00000
     13       9.5150     -0.00000
     14      11.0422     -0.00000
     15      11.2743     -0.00000
     16      11.6279     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5231      2.00000
      2      -3.5231      2.00000
      3      -1.5951      2.00000
      4      -1.5951      2.00000
      5       1.8001      2.00000
      6       1.8001      2.00000
      7       3.1831      2.00000
      8       3.1831      2.00000
      9       4.0209      2.00000
     10       4.0209      2.00000
     11       7.5868     -0.00000
     12       7.5868     -0.00000
     13      10.6946     -0.00000
     14      10.6946     -0.00000
     15      11.7651     -0.00000
     16      11.7651     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6613      2.00000
      2      -3.4409      2.00000
      3      -2.4589      2.00000
      4      -1.1641      2.00000
      5       2.6590      2.00000
      6       4.0747      2.00000
      7       4.3932      2.00000
      8       5.4239      2.00000
      9       5.5326      2.00000
     10       5.7878      2.00007
     11       6.7484     -0.04341
     12       7.6209     -0.00000
     13       7.7160     -0.00000
     14       7.9418     -0.00000
     15       8.3835     -0.00000
     16       9.7405     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5631      2.00000
      2      -3.3689      2.00000
      3      -2.4048      2.00000
      4      -1.1336      2.00000
      5       2.7548      2.00000
      6       3.2379      2.00000
      7       4.1095      2.00000
      8       4.1754      2.00000
      9       5.2798      2.00000
     10       6.2861      1.90690
     11       6.9032     -0.00352
     12       7.5858     -0.00000
     13       8.0022     -0.00000
     14       8.8232     -0.00000
     15       9.4591     -0.00000
     16       9.7019     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2803      2.00000
      2      -3.2031      2.00000
      3      -2.2567      2.00000
      4      -1.1002      2.00000
      5       2.0841      2.00000
      6       2.8343      2.00000
      7       3.1580      2.00000
      8       3.9569      2.00000
      9       4.0767      2.00000
     10       5.1119      2.00000
     11       7.4148     -0.00000
     12       8.6800     -0.00000
     13       8.8047     -0.00000
     14       9.2961     -0.00000
     15      10.7783     -0.00000
     16      10.9401     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8581      2.00000
      2      -3.1456      2.00000
      3      -1.9983      2.00000
      4      -1.2270      2.00000
      5       1.4989      2.00000
      6       2.0894      2.00000
      7       3.0283      2.00000
      8       3.5352      2.00000
      9       3.5810      2.00000
     10       4.5389      2.00000
     11       7.0462     -0.00009
     12       7.8968     -0.00000
     13      10.5831     -0.00000
     14      10.6976     -0.00000
     15      11.5871     -0.00000
     16      11.9708      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4085      2.00000
      2      -3.4085      2.00000
      3      -1.5934      2.00000
      4      -1.5934      2.00000
      5       1.5742      2.00000
      6       1.5742      2.00000
      7       2.9656      2.00000
      8       2.9656      2.00000
      9       4.0962      2.00000
     10       4.0962      2.00000
     11       7.2460     -0.00000
     12       7.2460     -0.00000
     13      11.5219     -0.00000
     14      11.5219     -0.00000
     15      11.7919     -0.00000
     16      11.7919     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6938      2.00000
      2      -3.6908      2.00000
      3      -0.8419      2.00000
      4       0.3927      2.00000
      5       2.4971      2.00000
      6       3.1492      2.00000
      7       3.4702      2.00000
      8       4.4391      2.00000
      9       4.8435      2.00000
     10       6.2867      1.90477
     11       8.0270     -0.00000
     12       8.3315     -0.00000
     13       9.0303     -0.00000
     14       9.5482     -0.00000
     15      10.0237     -0.00000
     16      10.2463     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5806      2.00000
      2      -3.5796      2.00000
      3      -1.2016      2.00000
      4       0.2216      2.00000
      5       2.3946      2.00000
      6       3.3077      2.00000
      7       3.5334      2.00000
      8       4.5888      2.00000
      9       5.0223      2.00000
     10       6.1059      2.04772
     11       8.0562     -0.00000
     12       8.4412     -0.00000
     13       8.8312     -0.00000
     14       9.2433     -0.00000
     15       9.6620     -0.00000
     16      10.0435     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2436      2.00000
      2      -3.2516      2.00000
      3      -2.0461      2.00000
      4      -0.3217      2.00000
      5       2.3747      2.00000
      6       3.6748      2.00000
      7       3.8342      2.00000
      8       4.8742      2.00000
      9       5.3740      2.00000
     10       5.6133      2.00000
     11       7.6730     -0.00000
     12       7.9231     -0.00000
     13       8.3488     -0.00000
     14       8.7981     -0.00000
     15       9.6382     -0.00000
     16       9.7973     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6913      2.00000
      2      -3.0600      2.00000
      3      -2.6736      2.00000
      4      -1.1354      2.00000
      5       2.7178      2.00000
      6       3.9106      2.00000
      7       4.3630      2.00000
      8       4.7669      2.00000
      9       5.4041      2.00000
     10       5.7986      2.00009
     11       6.7817     -0.02919
     12       7.0552     -0.00007
     13       8.1791     -0.00000
     14       8.7130     -0.00000
     15       8.8326     -0.00000
     16       9.4246     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9438      2.00000
      2      -3.9438      2.00000
      3      -1.9743      2.00000
      4      -1.9743      2.00000
      5       3.3365      2.00000
      6       3.3365      2.00000
      7       4.9466      2.00000
      8       4.9466      2.00000
      9       5.4183      2.00000
     10       5.4183      2.00000
     11       6.6878     -0.06816
     12       6.6878     -0.06816
     13       8.0996     -0.00000
     14       8.0996     -0.00000
     15       9.1085     -0.00000
     16       9.1085     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6201      2.00000
      2      -3.5434      2.00000
      3      -1.1469      2.00000
      4       0.1773      2.00000
      5       2.1528      2.00000
      6       3.2426      2.00000
      7       3.6018      2.00000
      8       4.7726      2.00000
      9       4.9879      2.00000
     10       6.4727      0.58943
     11       8.1376     -0.00000
     12       8.5831     -0.00000
     13       9.1870     -0.00000
     14       9.2244     -0.00000
     15       9.6128     -0.00000
     16       9.6214     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5078      2.00000
      2      -3.4332      2.00000
      3      -1.4135      2.00000
      4       0.0637      2.00000
      5       2.1784      2.00000
      6       2.8206      2.00000
      7       3.9289      2.00000
      8       4.4755      2.00000
      9       5.7604      2.00003
     10       6.1714      2.07064
     11       7.6977     -0.00000
     12       8.2549     -0.00000
     13       8.8651     -0.00000
     14       9.3616     -0.00000
     15       9.6683     -0.00000
     16      10.0498     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1740      2.00000
      2      -3.1084      2.00000
      3      -2.1180      2.00000
      4      -0.3545      2.00000
      5       2.3233      2.00000
      6       2.6756      2.00000
      7       3.8082      2.00000
      8       5.1195      2.00000
      9       5.4178      2.00000
     10       5.9559      2.00472
     11       6.9323     -0.00186
     12       8.0820     -0.00000
     13       8.5825     -0.00000
     14       9.1063     -0.00000
     15       9.9949     -0.00000
     16      10.4443     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6291      2.00000
      2      -3.0382      2.00000
      3      -2.5532      2.00000
      4      -1.0693      2.00000
      5       2.6740      2.00000
      6       2.9412      2.00000
      7       4.0283      2.00000
      8       4.6685      2.00000
      9       4.9225      2.00000
     10       5.5149      2.00000
     11       6.7614     -0.03758
     12       8.1986     -0.00000
     13       8.4175     -0.00000
     14       8.9978     -0.00000
     15       9.8896     -0.00000
     16      10.1418     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8972      2.00000
      2      -3.8972      2.00000
      3      -1.8623      2.00000
      4      -1.8623      2.00000
      5       3.1117      2.00000
      6       3.1117      2.00000
      7       4.0927      2.00000
      8       4.0927      2.00000
      9       4.9889      2.00000
     10       4.9889      2.00000
     11       7.3018     -0.00000
     12       7.3018     -0.00000
     13       9.2296     -0.00000
     14       9.2296     -0.00000
     15       9.5298     -0.00000
     16       9.5298     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3550      2.00000
      2      -3.2680      2.00000
      3      -1.9000      2.00000
      4      -0.3541      2.00000
      5       2.0031      2.00000
      6       3.5636      2.00000
      7       4.0909      2.00000
      8       5.2943      2.00000
      9       5.3923      2.00000
     10       6.4133      1.07762
     11       7.7526     -0.00000
     12       8.0196     -0.00000
     13       8.0564     -0.00000
     14       8.8784     -0.00000
     15       8.9544     -0.00000
     16      10.0788     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2458      2.00000
      2      -3.1604      2.00000
      3      -1.9953      2.00000
      4      -0.4004      2.00000
      5       2.1013      2.00000
      6       2.6703      2.00000
      7       4.1296      2.00000
      8       5.2261      2.00000
      9       5.9298      2.00272
     10       6.1972      2.06751
     11       6.8089     -0.01980
     12       7.8758     -0.00000
     13       8.2820     -0.00000
     14       9.4288     -0.00000
     15       9.5830     -0.00000
     16      10.2000     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9231      2.00000
      2      -2.8442      2.00000
      3      -2.3488      2.00000
      4      -0.6026      2.00000
      5       2.0211      2.00000
      6       2.4211      2.00000
      7       3.3348      2.00000
      8       4.8286      2.00000
      9       5.2722      2.00000
     10       5.8578      2.00048
     11       6.9589     -0.00099
     12       8.3379     -0.00000
     13       8.6115     -0.00000
     14       9.8007     -0.00000
     15      10.2816     -0.00000
     16      10.6236     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4038      2.00000
      2      -2.9870      2.00000
      3      -2.3366      2.00000
      4      -1.0594      2.00000
      5       1.9989      2.00000
      6       2.7130      2.00000
      7       3.2045      2.00000
      8       3.8326      2.00000
      9       4.3992      2.00000
     10       4.9856      2.00000
     11       7.9623     -0.00000
     12       8.7309     -0.00000
     13       9.5130     -0.00000
     14       9.7390     -0.00000
     15      10.2258     -0.00000
     16      10.8520     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7282      2.00000
      2      -3.7282      2.00000
      3      -1.7015      2.00000
      4      -1.7015      2.00000
      5       2.4268      2.00000
      6       2.4268      2.00000
      7       3.5038      2.00000
      8       3.5038      2.00000
      9       4.1846      2.00000
     10       4.1846      2.00000
     11       8.8119     -0.00000
     12       8.8119     -0.00000
     13       9.4749     -0.00000
     14       9.4749     -0.00000
     15      10.6774     -0.00000
     16      10.6774     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9381      2.00000
      2      -3.0793      2.00000
      3      -2.5952      2.00000
      4      -0.9498      2.00000
      5       2.2425      2.00000
      6       4.0652      2.00000
      7       4.7222      2.00000
      8       5.3808      2.00000
      9       5.5859      2.00000
     10       6.5167      0.29247
     11       6.8186     -0.01702
     12       6.9983     -0.00036
     13       7.8187     -0.00000
     14       8.2141     -0.00000
     15       8.2577     -0.00000
     16      10.4528     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8350      2.00000
      2      -2.9875      2.00000
      3      -2.5833      2.00000
      4      -0.9332      2.00000
      5       2.3215      2.00000
      6       2.9220      2.00000
      7       4.4229      2.00000
      8       5.1647      2.00000
      9       5.5345      2.00000
     10       6.1050      2.04727
     11       6.5532      0.11504
     12       7.4866     -0.00000
     13       8.4240     -0.00000
     14       8.6343     -0.00000
     15       9.3688     -0.00000
     16      10.4247     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5339      2.00000
      2      -2.8143      2.00000
      3      -2.5206      2.00000
      4      -0.9471      2.00000
      5       1.8786      2.00000
      6       2.5415      2.00000
      7       3.4169      2.00000
      8       3.8966      2.00000
      9       4.8750      2.00000
     10       5.4206      2.00000
     11       7.6360     -0.00000
     12       8.0761     -0.00000
     13       9.4810     -0.00000
     14       9.7583     -0.00000
     15      10.1205     -0.00000
     16      10.6837     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0658      2.00000
      2      -3.0114      2.00000
      3      -2.1365      2.00000
      4      -1.1500      2.00000
      5       1.4802      2.00000
      6       2.3264      2.00000
      7       2.9008      2.00000
      8       3.4549      2.00000
      9       3.8806      2.00000
     10       4.7756      2.00000
     11       7.9983     -0.00000
     12       9.1062     -0.00000
     13       9.6669     -0.00000
     14      10.2606     -0.00000
     15      10.9173     -0.00000
     16      11.3779     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5061      2.00000
      2      -3.5061      2.00000
      3      -1.6021      2.00000
      4      -1.6021      2.00000
      5       1.7143      2.00000
      6       1.7143      2.00000
      7       3.0529      2.00000
      8       3.0529      2.00000
      9       4.0855      2.00000
     10       4.0855      2.00000
     11       8.5418     -0.00000
     12       8.5418     -0.00000
     13      10.4830     -0.00000
     14      10.4830     -0.00000
     15      11.1480     -0.00000
     16      11.1480     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5896      2.00000
      2      -3.3782      2.00000
      3      -2.7666      2.00000
      4      -1.0776      2.00000
      5       2.6793      2.00000
      6       4.4794      2.00000
      7       4.7047      2.00000
      8       5.4872      2.00000
      9       5.5397      2.00000
     10       5.7686      2.00004
     11       6.4696      0.61343
     12       7.0255     -0.00017
     13       7.3950     -0.00000
     14       8.0531     -0.00000
     15       8.2040     -0.00000
     16      10.4164     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4925      2.00000
      2      -3.3076      2.00000
      3      -2.6984      2.00000
      4      -1.0542      2.00000
      5       2.6820      2.00000
      6       3.3723      2.00000
      7       4.2604      2.00000
      8       4.5950      2.00000
      9       5.1490      2.00000
     10       6.2012      2.06587
     11       6.9368     -0.00167
     12       7.1336     -0.00001
     13       8.0159     -0.00000
     14       8.6236     -0.00000
     15       9.3498     -0.00000
     16      10.2912     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2139      2.00000
      2      -3.1529      2.00000
      3      -2.4950      2.00000
      4      -1.0477      2.00000
      5       2.0271      2.00000
      6       2.6851      2.00000
      7       3.4622      2.00000
      8       3.6206      2.00000
      9       4.7549      2.00000
     10       5.0010      2.00000
     11       7.3461     -0.00000
     12       8.7141     -0.00000
     13       9.2918     -0.00000
     14       9.3898     -0.00000
     15      10.1039     -0.00000
     16      10.9723     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8013      2.00000
      2      -3.1153      2.00000
      3      -2.1343      2.00000
      4      -1.2256      2.00000
      5       1.4075      2.00000
      6       1.9576      2.00000
      7       2.8562      2.00000
      8       3.7084      2.00000
      9       3.7836      2.00000
     10       4.7285      2.00000
     11       7.4255     -0.00000
     12       8.5178     -0.00000
     13       9.9831     -0.00000
     14      10.7090     -0.00000
     15      11.0351     -0.00000
     16      11.3315     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3690      2.00000
      2      -3.3690      2.00000
      3      -1.6488      2.00000
      4      -1.6488      2.00000
      5       1.4226      2.00000
      6       1.4226      2.00000
      7       2.9728      2.00000
      8       2.9728      2.00000
      9       4.2826      2.00000
     10       4.2826      2.00000
     11       7.8387     -0.00000
     12       7.8387     -0.00000
     13      10.5708     -0.00000
     14      10.5708     -0.00000
     15      11.6428     -0.00000
     16      11.6428     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8298      2.00000
      2      -3.2198      2.00000
      3      -2.8706      2.00000
      4      -0.6150      2.00000
      5       2.9385      2.00000
      6       4.1701      2.00000
      7       4.3392      2.00000
      8       5.0116      2.00000
      9       5.4889      2.00000
     10       6.4194      1.02638
     11       6.5167      0.29238
     12       6.6102     -0.03502
     13       7.3674     -0.00000
     14       8.6793     -0.00000
     15       8.7578     -0.00000
     16      10.1154     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7274      2.00000
      2      -3.1197      2.00000
      3      -2.8428      2.00000
      4      -0.6548      2.00000
      5       2.7969      2.00000
      6       3.3348      2.00000
      7       4.3854      2.00000
      8       4.4156      2.00000
      9       5.0075      2.00000
     10       6.1932      2.06882
     11       6.8357     -0.01285
     12       7.4454     -0.00000
     13       8.1063     -0.00000
     14       8.3698     -0.00000
     15       9.2885     -0.00000
     16      10.5609     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4296      2.00000
      2      -2.8927      2.00000
      3      -2.7547      2.00000
      4      -0.8460      2.00000
      5       2.0160      2.00000
      6       3.2010      2.00000
      7       3.4623      2.00000
      8       3.5603      2.00000
      9       4.7172      2.00000
     10       5.5365      2.00000
     11       7.2318     -0.00000
     12       7.9764     -0.00000
     13       8.8631     -0.00000
     14       9.4658     -0.00000
     15      10.0459     -0.00000
     16      11.2882     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9711      2.00000
      2      -3.0157      2.00000
      3      -2.3282      2.00000
      4      -1.2494      2.00000
      5       1.5523      2.00000
      6       2.2848      2.00000
      7       3.0676      2.00000
      8       3.8995      2.00000
      9       4.3012      2.00000
     10       4.7302      2.00000
     11       7.3062     -0.00000
     12       7.9961     -0.00000
     13       9.3424     -0.00000
     14      10.5231     -0.00000
     15      10.9392     -0.00000
     16      11.2717     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4397      2.00000
      2      -3.4397      2.00000
      3      -1.7771      2.00000
      4      -1.7771      2.00000
      5       1.6372      2.00000
      6       1.6372      2.00000
      7       3.4594      2.00000
      8       3.4594      2.00000
      9       4.3742      2.00000
     10       4.3742      2.00000
     11       7.5400     -0.00000
     12       7.5400     -0.00000
     13      10.1150     -0.00000
     14      10.1150     -0.00000
     15      11.3375     -0.00000
     16      11.3375     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2623      2.00000
      2      -3.4839      2.00000
      3      -2.1075      2.00000
      4      -0.0017      2.00000
      5       2.7319      2.00000
      6       3.6535      2.00000
      7       4.0577      2.00000
      8       5.1525      2.00000
      9       5.1928      2.00000
     10       5.7237      2.00001
     11       7.2386     -0.00000
     12       7.5785     -0.00000
     13       7.6866     -0.00000
     14       8.8296     -0.00000
     15       9.6002     -0.00000
     16      10.2021     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1535      2.00000
      2      -3.3766      2.00000
      3      -2.1563      2.00000
      4      -0.1703      2.00000
      5       2.7268      2.00000
      6       2.9388      2.00000
      7       4.1936      2.00000
      8       4.8585      2.00000
      9       5.3545      2.00000
     10       6.0148      2.01410
     11       6.8146     -0.01813
     12       7.4112     -0.00000
     13       8.4453     -0.00000
     14       8.8434     -0.00000
     15       9.1871     -0.00000
     16      10.9145     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8322      2.00000
      2      -3.0630      2.00000
      3      -2.3917      2.00000
      4      -0.6317      2.00000
      5       2.1717      2.00000
      6       3.1449      2.00000
      7       3.6140      2.00000
      8       4.2793      2.00000
      9       5.1421      2.00000
     10       6.2289      2.04296
     11       6.8066     -0.02050
     12       7.7056     -0.00000
     13       8.3795     -0.00000
     14       8.6198     -0.00000
     15      10.3555     -0.00000
     16      11.1162     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3168      2.00000
      2      -2.9553      2.00000
      3      -2.5376      2.00000
      4      -1.2354      2.00000
      5       1.9746      2.00000
      6       3.1643      2.00000
      7       3.5320      2.00000
      8       3.8406      2.00000
      9       4.7364      2.00000
     10       5.3728      2.00000
     11       7.5238     -0.00000
     12       7.6606     -0.00000
     13       8.4355     -0.00000
     14       9.4969     -0.00000
     15       9.9999     -0.00000
     16      11.0853     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6528      2.00000
      2      -3.6528      2.00000
      3      -1.9075      2.00000
      4      -1.9075      2.00000
      5       2.3386      2.00000
      6       2.3386      2.00000
      7       4.1046      2.00000
      8       4.1046      2.00000
      9       4.4978      2.00000
     10       4.4978      2.00000
     11       7.7524     -0.00000
     12       7.7524     -0.00000
     13       8.9929     -0.00000
     14       8.9929     -0.00000
     15      10.4955     -0.00000
     16      10.4955     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5702      2.00000
      2      -3.6708      2.00000
      3      -1.2803      2.00000
      4       0.3836      2.00000
      5       2.5683      2.00000
      6       3.2910      2.00000
      7       3.6863      2.00000
      8       4.9017      2.00000
      9       4.9072      2.00000
     10       5.8520      2.00042
     11       7.6090     -0.00000
     12       8.2257     -0.00000
     13       8.7179     -0.00000
     14       8.7448     -0.00000
     15      10.0978     -0.00000
     16      10.3270     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4581      2.00000
      2      -3.5607      2.00000
      3      -1.4859      2.00000
      4       0.1293      2.00000
      5       2.5691      2.00000
      6       2.9766      2.00000
      7       4.1827      2.00000
      8       4.3897      2.00000
      9       5.5575      2.00000
     10       5.8491      2.00039
     11       7.3546     -0.00000
     12       7.7296     -0.00000
     13       8.6051     -0.00000
     14       9.2981     -0.00000
     15       9.5712     -0.00000
     16      10.4537     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1247      2.00000
      2      -3.2363      2.00000
      3      -2.1087      2.00000
      4      -0.4446      2.00000
      5       2.4944      2.00000
      6       2.9680      2.00000
      7       4.3808      2.00000
      8       4.7344      2.00000
      9       5.4285      2.00000
     10       5.7753      2.00005
     11       6.8031     -0.02161
     12       7.9800     -0.00000
     13       8.4065     -0.00000
     14       8.6262     -0.00000
     15       9.4604     -0.00000
     16      10.5358     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5808      2.00000
      2      -3.0156      2.00000
      3      -2.6639      2.00000
      4      -1.1936      2.00000
      5       2.6409      2.00000
      6       3.4378      2.00000
      7       4.0603      2.00000
      8       4.8031      2.00000
      9       4.9794      2.00000
     10       5.8694      2.00065
     11       6.7958     -0.02403
     12       8.1134     -0.00000
     13       8.2325     -0.00000
     14       8.3811     -0.00000
     15       8.6492     -0.00000
     16       9.9500     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8522      2.00000
      2      -3.8522      2.00000
      3      -1.9877      2.00000
      4      -1.9877      2.00000
      5       3.2148      2.00000
      6       3.2148      2.00000
      7       4.1261      2.00000
      8       4.1261      2.00000
      9       5.5146      2.00000
     10       5.5146      2.00000
     11       7.3238     -0.00000
     12       7.3238     -0.00000
     13       8.3293     -0.00000
     14       8.3293     -0.00000
     15       9.1023     -0.00000
     16       9.1023     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5001      2.00000
      2      -4.1380      2.00000
      3      -0.8544      2.00000
      4       0.7653      2.00000
      5       3.1486      2.00000
      6       3.3751      2.00000
      7       3.5609      2.00000
      8       4.4389      2.00000
      9       4.5919      2.00000
     10       5.3422      2.00000
     11       7.1963     -0.00000
     12       8.2920     -0.00000
     13       8.7253     -0.00000
     14       9.5121     -0.00000
     15      10.2903     -0.00000
     16      10.6495     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3882      2.00000
      2      -4.0239      2.00000
      3      -1.1747      2.00000
      4       0.4151      2.00000
      5       3.0926      2.00000
      6       3.4067      2.00000
      7       3.7148      2.00000
      8       4.6176      2.00000
      9       4.8340      2.00000
     10       5.5160      2.00000
     11       7.1479     -0.00000
     12       8.4515     -0.00000
     13       8.6676     -0.00000
     14       8.8531     -0.00000
     15       9.9531     -0.00000
     16      10.4505     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0555      2.00000
      2      -3.6856      2.00000
      3      -1.9517      2.00000
      4      -0.4337      2.00000
      5       3.2278      2.00000
      6       3.6746      2.00000
      7       4.0637      2.00000
      8       4.8584      2.00000
      9       5.3549      2.00000
     10       5.8550      2.00045
     11       6.8419     -0.01153
     12       7.5866     -0.00000
     13       7.8148     -0.00000
     14       8.8867     -0.00000
     15       9.6455     -0.00000
     16       9.7841     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5121      2.00000
      2      -3.1728      2.00000
      3      -2.8331      2.00000
      4      -1.4244      2.00000
      5       3.6669      2.00000
      6       4.1682      2.00000
      7       4.5261      2.00000
      8       4.9381      2.00000
      9       5.6867      2.00000
     10       5.8426      2.00032
     11       6.5656      0.06965
     12       6.7920     -0.02536
     13       7.1924     -0.00000
     14       8.5602     -0.00000
     15       8.6553     -0.00000
     16       9.0005     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7830      2.00000
      2      -3.7830      2.00000
      3      -2.3413      2.00000
      4      -2.3413      2.00000
      5       4.2537      2.00000
      6       4.2537      2.00000
      7       4.8617      2.00000
      8       4.8617      2.00000
      9       5.5091      2.00000
     10       5.5091      2.00000
     11       6.5760      0.03758
     12       6.5760      0.03758
     13       7.6525     -0.00000
     14       7.6525     -0.00000
     15       8.5266     -0.00000
     16       8.5266     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4292      2.00000
      2      -3.9996      2.00000
      3      -1.1922      2.00000
      4       0.5208      2.00000
      5       2.9153      2.00000
      6       3.4648      2.00000
      7       3.6249      2.00000
      8       4.5826      2.00000
      9       4.7415      2.00000
     10       5.7368      2.00001
     11       7.3047     -0.00000
     12       8.4866     -0.00000
     13       8.9872     -0.00000
     14       8.9971     -0.00000
     15       9.8543     -0.00000
     16      10.1644     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3183      2.00000
      2      -3.8865      2.00000
      3      -1.4169      2.00000
      4       0.2676      2.00000
      5       2.7973      2.00000
      6       3.1055      2.00000
      7       3.8928      2.00000
      8       4.4223      2.00000
      9       5.5324      2.00000
     10       5.9159      2.00199
     11       7.2035     -0.00000
     12       7.6281     -0.00000
     13       8.8033     -0.00000
     14       9.2842     -0.00000
     15       9.8145     -0.00000
     16      10.3368     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9891      2.00000
      2      -3.5513      2.00000
      3      -2.0420      2.00000
      4      -0.4334      2.00000
      5       2.6352      2.00000
      6       3.3534      2.00000
      7       3.7573      2.00000
      8       5.0100      2.00000
      9       5.7930      2.00008
     10       6.0591      2.02757
     11       6.6992     -0.06471
     12       7.1911     -0.00000
     13       8.3857     -0.00000
     14       8.9408     -0.00000
     15       9.5129     -0.00000
     16      10.3932     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4538      2.00000
      2      -3.0711      2.00000
      3      -2.8078      2.00000
      4      -1.3448      2.00000
      5       2.9432      2.00000
      6       3.7216      2.00000
      7       4.0412      2.00000
      8       4.6681      2.00000
      9       5.4641      2.00000
     10       5.7119      2.00001
     11       6.7290     -0.05238
     12       7.3798     -0.00000
     13       8.1016     -0.00000
     14       8.5440     -0.00000
     15       8.9596     -0.00000
     16      10.2056     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7419      2.00000
      2      -3.7419      2.00000
      3      -2.2290      2.00000
      4      -2.2290      2.00000
      5       3.5777      2.00000
      6       3.5777      2.00000
      7       4.2614      2.00000
      8       4.2614      2.00000
      9       5.3356      2.00000
     10       5.3356      2.00000
     11       7.2228     -0.00000
     12       7.2228     -0.00000
     13       8.0426     -0.00000
     14       8.0426     -0.00000
     15       9.4729     -0.00000
     16       9.4729     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1742      2.00000
      2      -3.6979      2.00000
      3      -1.9603      2.00000
      4      -0.1473      2.00000
      5       2.8534      2.00000
      6       3.7775      2.00000
      7       4.0642      2.00000
      8       4.9123      2.00000
      9       4.9805      2.00000
     10       6.2707      1.95767
     11       7.2695     -0.00000
     12       7.8567     -0.00000
     13       7.8939     -0.00000
     14       8.9435     -0.00000
     15       9.2559     -0.00000
     16       9.9251     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0668      2.00000
      2      -3.5874      2.00000
      3      -2.0331      2.00000
      4      -0.2363      2.00000
      5       2.7067      2.00000
      6       2.9502      2.00000
      7       3.8734      2.00000
      8       5.2254      2.00000
      9       5.6933      2.00000
     10       6.3099      1.80562
     11       6.5744      0.04204
     12       7.3821     -0.00000
     13       8.2024     -0.00000
     14       9.3275     -0.00000
     15       9.8564     -0.00000
     16       9.9338     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7500      2.00000
      2      -3.2624      2.00000
      3      -2.3181      2.00000
      4      -0.5887      2.00000
      5       2.0328      2.00000
      6       2.9285      2.00000
      7       3.4717      2.00000
      8       4.6840      2.00000
      9       5.6976      2.00000
     10       5.9060      2.00159
     11       6.9492     -0.00125
     12       7.5253     -0.00000
     13       8.7044     -0.00000
     14       9.4939     -0.00000
     15      10.0173     -0.00000
     16      10.4063     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2434      2.00000
      2      -2.9426      2.00000
      3      -2.6668      2.00000
      4      -1.2448      2.00000
      5       1.9688      2.00000
      6       3.0375      2.00000
      7       3.2740      2.00000
      8       3.8954      2.00000
      9       4.9907      2.00000
     10       5.4719      2.00000
     11       7.6971     -0.00000
     12       8.0728     -0.00000
     13       8.9768     -0.00000
     14       9.7210     -0.00000
     15       9.8387     -0.00000
     16      10.6088     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5948      2.00000
      2      -3.5948      2.00000
      3      -2.0126      2.00000
      4      -2.0126      2.00000
      5       2.4560      2.00000
      6       2.4560      2.00000
      7       3.5286      2.00000
      8       3.5286      2.00000
      9       4.9679      2.00000
     10       4.9679      2.00000
     11       8.2749     -0.00000
     12       8.2749     -0.00000
     13       9.0227     -0.00000
     14       9.0227     -0.00000
     15      10.5542     -0.00000
     16      10.5542     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7718      2.00000
      2      -3.3340      2.00000
      3      -2.7662      2.00000
      4      -0.8684      2.00000
      5       3.0248      2.00000
      6       4.2686      2.00000
      7       4.6239      2.00000
      8       5.0779      2.00000
      9       5.3092      2.00000
     10       6.7112     -0.06018
     11       6.7894     -0.02627
     12       6.8914     -0.00451
     13       7.3876     -0.00000
     14       8.2250     -0.00000
     15       8.3791     -0.00000
     16       9.6546     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6710      2.00000
      2      -3.2273      2.00000
      3      -2.7518      2.00000
      4      -0.8614      2.00000
      5       2.9814      2.00000
      6       3.0257      2.00000
      7       4.1585      2.00000
      8       5.0441      2.00000
      9       5.5795      2.00000
     10       6.1886      2.06990
     11       6.5346      0.19680
     12       7.4682     -0.00000
     13       8.2508     -0.00000
     14       8.4124     -0.00000
     15       9.5615     -0.00000
     16       9.7053     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3780      2.00000
      2      -2.9217      2.00000
      3      -2.7605      2.00000
      4      -0.9212      2.00000
      5       1.9411      2.00000
      6       2.6495      2.00000
      7       3.4522      2.00000
      8       3.9807      2.00000
      9       5.1038      2.00000
     10       5.6141      2.00000
     11       7.7234     -0.00000
     12       8.0265     -0.00000
     13       9.3218     -0.00000
     14       9.5891     -0.00000
     15       9.9923     -0.00000
     16      10.3023     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9285      2.00000
      2      -2.9763      2.00000
      3      -2.4074      2.00000
      4      -1.2331      2.00000
      5       1.4524      2.00000
      6       2.3051      2.00000
      7       2.5574      2.00000
      8       3.5479      2.00000
      9       4.5962      2.00000
     10       5.3798      2.00000
     11       8.1305     -0.00000
     12       8.9888     -0.00000
     13       9.4999     -0.00000
     14       9.9423     -0.00000
     15      10.5654     -0.00000
     16      10.9657     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4073      2.00000
      2      -3.4073      2.00000
      3      -1.7999      2.00000
      4      -1.7999      2.00000
      5       1.6442      2.00000
      6       1.6442      2.00000
      7       2.8360      2.00000
      8       2.8360      2.00000
      9       4.9490      2.00000
     10       4.9490      2.00000
     11       8.6246     -0.00000
     12       8.6246     -0.00000
     13       9.9793     -0.00000
     14       9.9793     -0.00000
     15      10.8156     -0.00000
     16      10.8156     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4374      2.00000
      2      -3.2658      2.00000
      3      -3.1901      2.00000
      4      -1.1191      2.00000
      5       3.3027      2.00000
      6       4.6744      2.00000
      7       4.7152      2.00000
      8       5.4596      2.00000
      9       5.5616      2.00000
     10       5.8061      2.00012
     11       6.1684      2.07031
     12       6.9726     -0.00070
     13       7.2897     -0.00000
     14       7.8274     -0.00000
     15       8.0860     -0.00000
     16       9.8211     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3432      2.00000
      2      -3.2100      2.00000
      3      -3.0945      2.00000
      4      -1.0921      2.00000
      5       3.0727      2.00000
      6       3.5051      2.00000
      7       4.3796      2.00000
      8       4.4839      2.00000
      9       5.2635      2.00000
     10       6.0997      2.04485
     11       7.0081     -0.00028
     12       7.0973     -0.00002
     13       7.8085     -0.00000
     14       8.5824     -0.00000
     15       9.2941     -0.00000
     16       9.8202     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0747      2.00000
      2      -3.1067      2.00000
      3      -2.7937      2.00000
      4      -1.0808      2.00000
      5       2.1104      2.00000
      6       2.6154      2.00000
      7       3.0785      2.00000
      8       4.2816      2.00000
      9       4.6934      2.00000
     10       5.3902      2.00000
     11       7.4066     -0.00000
     12       8.9417     -0.00000
     13       9.1186     -0.00000
     14       9.8209     -0.00000
     15       9.8721     -0.00000
     16      10.2877     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6856      2.00000
      2      -3.0891      2.00000
      3      -2.3174      2.00000
      4      -1.2760      2.00000
      5       1.3888      2.00000
      6       1.8716      2.00000
      7       2.4068      2.00000
      8       3.4275      2.00000
      9       4.7137      2.00000
     10       5.2992      2.00000
     11       7.9026     -0.00000
     12       8.9857     -0.00000
     13       9.7566     -0.00000
     14      10.0951     -0.00000
     15      10.7360     -0.00000
     16      10.8247     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2981      2.00000
      2      -3.2981      2.00000
      3      -1.7518      2.00000
      4      -1.7518      2.00000
      5       1.3252      2.00000
      6       1.3252      2.00000
      7       2.6477      2.00000
      8       2.6477      2.00000
      9       5.0577      2.00000
     10       5.0577      2.00000
     11       8.4777     -0.00000
     12       8.4777     -0.00000
     13       9.7565     -0.00000
     14       9.7565     -0.00000
     15      11.2798     -0.00000
     16      11.2798     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6770      2.00000
      2      -3.4836      2.00000
      3      -2.8807      2.00000
      4      -0.6679      2.00000
      5       3.4710      2.00000
      6       4.3722      2.00000
      7       4.6455      2.00000
      8       5.0043      2.00000
      9       5.1988      2.00000
     10       6.1131      2.05101
     11       6.4546      0.73256
     12       6.5966     -0.01199
     13       7.0953     -0.00002
     14       8.5387     -0.00000
     15       8.6337     -0.00000
     16      10.3610     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5774      2.00000
      2      -3.3773      2.00000
      3      -2.8533      2.00000
      4      -0.6901      2.00000
      5       2.8955      2.00000
      6       3.6031      2.00000
      7       4.6333      2.00000
      8       4.7469      2.00000
      9       4.8029      2.00000
     10       6.2180      2.05464
     11       6.5333      0.20323
     12       6.9461     -0.00135
     13       8.1196     -0.00000
     14       8.4241     -0.00000
     15       9.7548     -0.00000
     16      10.2668     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2888      2.00000
      2      -3.0751      2.00000
      3      -2.8159      2.00000
      4      -0.8480      2.00000
      5       1.9553      2.00000
      6       2.8450      2.00000
      7       3.4090      2.00000
      8       4.5857      2.00000
      9       4.7903      2.00000
     10       5.5049      2.00000
     11       6.8409     -0.01174
     12       8.2476     -0.00000
     13       9.3992     -0.00000
     14       9.5402     -0.00000
     15       9.9870     -0.00000
     16      10.3732     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8507      2.00000
      2      -2.9898      2.00000
      3      -2.5309      2.00000
      4      -1.2846      2.00000
      5       1.4511      2.00000
      6       2.2763      2.00000
      7       2.6695      2.00000
      8       3.9168      2.00000
      9       4.9504      2.00000
     10       5.2372      2.00000
     11       7.3664     -0.00000
     12       8.6193     -0.00000
     13       9.6357     -0.00000
     14       9.8100     -0.00000
     15      10.1479     -0.00000
     16      11.0050     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3578      2.00000
      2      -3.3578      2.00000
      3      -1.9125      2.00000
      4      -1.9125      2.00000
      5       1.5802      2.00000
      6       1.5802      2.00000
      7       3.0949      2.00000
      8       3.0949      2.00000
      9       5.1662      2.00000
     10       5.1662      2.00000
     11       7.9765     -0.00000
     12       7.9765     -0.00000
     13       9.6429     -0.00000
     14       9.6429     -0.00000
     15      10.8188     -0.00000
     16      10.8188     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0906      2.00000
      2      -3.8490      2.00000
      3      -2.0708      2.00000
      4       0.0650      2.00000
      5       3.3767      2.00000
      6       3.8678      2.00000
      7       4.2626      2.00000
      8       4.7907      2.00000
      9       4.8912      2.00000
     10       5.5749      2.00000
     11       6.5803      0.02560
     12       7.6327     -0.00000
     13       7.7387     -0.00000
     14       8.9554     -0.00000
     15       9.6133     -0.00000
     16      10.5590     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9838      2.00000
      2      -3.7381      2.00000
      3      -2.1201      2.00000
      4      -0.0945      2.00000
      5       2.7049      2.00000
      6       3.5845      2.00000
      7       4.2547      2.00000
      8       4.9226      2.00000
      9       5.0746      2.00000
     10       6.1314      2.05917
     11       6.5372      0.18443
     12       6.7394     -0.04759
     13       8.4182     -0.00000
     14       9.1883     -0.00000
     15       9.5754     -0.00000
     16      10.7151     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6693      2.00000
      2      -3.4120      2.00000
      3      -2.3422      2.00000
      4      -0.6008      2.00000
      5       2.0374      2.00000
      6       3.2372      2.00000
      7       4.3174      2.00000
      8       4.3712      2.00000
      9       5.1370      2.00000
     10       6.1272      2.05736
     11       6.3976      1.20919
     12       7.4412     -0.00000
     13       8.6278     -0.00000
     14       9.1042     -0.00000
     15      10.1205     -0.00000
     16      10.4929     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1683      2.00000
      2      -2.9836      2.00000
      3      -2.7356      2.00000
      4      -1.3505      2.00000
      5       1.9029      2.00000
      6       3.2040      2.00000
      7       3.4378      2.00000
      8       4.4992      2.00000
      9       5.1514      2.00000
     10       5.4286      2.00000
     11       6.8765     -0.00608
     12       7.9995     -0.00000
     13       8.5204     -0.00000
     14       9.4904     -0.00000
     15       9.7579     -0.00000
     16      10.4884     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5340      2.00000
      2      -3.5340      2.00000
      3      -2.1446      2.00000
      4      -2.1446      2.00000
      5       2.3437      2.00000
      6       2.3437      2.00000
      7       4.0087      2.00000
      8       4.0087      2.00000
      9       5.2026      2.00000
     10       5.2026      2.00000
     11       7.4508     -0.00000
     12       7.4508     -0.00000
     13       9.0857     -0.00000
     14       9.0857     -0.00000
     15      10.1244     -0.00000
     16      10.1244     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3830      2.00000
      2      -4.0857      2.00000
      3      -1.2611      2.00000
      4       0.6308      2.00000
      5       3.2524      2.00000
      6       3.5142      2.00000
      7       3.7868      2.00000
      8       4.5120      2.00000
      9       4.9657      2.00000
     10       5.0969      2.00000
     11       6.8828     -0.00536
     12       8.4495     -0.00000
     13       8.5341     -0.00000
     14       8.7742     -0.00000
     15      10.0505     -0.00000
     16      10.5174     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2723      2.00000
      2      -3.9724      2.00000
      3      -1.4566      2.00000
      4       0.2962      2.00000
      5       2.8228      2.00000
      6       3.6927      2.00000
      7       4.1274      2.00000
      8       4.2220      2.00000
      9       5.1966      2.00000
     10       5.7180      2.00001
     11       6.8354     -0.01290
     12       7.4207     -0.00000
     13       8.6916     -0.00000
     14       9.3479     -0.00000
     15       9.7636     -0.00000
     16      10.3340     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9439      2.00000
      2      -3.6368      2.00000
      3      -2.0346      2.00000
      4      -0.4884      2.00000
      5       2.5620      2.00000
      6       3.9777      2.00000
      7       4.1768      2.00000
      8       4.7179      2.00000
      9       5.3770      2.00000
     10       5.9355      2.00308
     11       6.7238     -0.05473
     12       6.8701     -0.00689
     13       8.6460     -0.00000
     14       8.7927     -0.00000
     15       9.2329     -0.00000
     16      10.5060     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4105      2.00000
      2      -3.1325      2.00000
      3      -2.7993      2.00000
      4      -1.4220      2.00000
      5       2.7941      2.00000
      6       4.2951      2.00000
      7       4.4006      2.00000
      8       4.6246      2.00000
      9       5.3199      2.00000
     10       5.8247      2.00020
     11       6.4497      0.77237
     12       7.2999     -0.00000
     13       7.7950     -0.00000
     14       8.5393     -0.00000
     15       8.7841     -0.00000
     16       9.9212     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7035      2.00000
      2      -3.7035      2.00000
      3      -2.3097      2.00000
      4      -2.3097      2.00000
      5       3.4361      2.00000
      6       3.4361      2.00000
      7       4.8011      2.00000
      8       4.8011      2.00000
      9       5.4853      2.00000
     10       5.4853      2.00000
     11       6.7598     -0.03829
     12       6.7598     -0.03829
     13       8.0479     -0.00000
     14       8.0479     -0.00000
     15       9.1738     -0.00000
     16       9.1738     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.820 -67.393   0.027  -0.018  -0.000   0.043  -0.029  -0.000
-67.393 116.483  -0.044   0.030   0.000  -0.071   0.047   0.000
  0.027  -0.044   9.193   0.001   0.000  14.641   0.002   0.000
 -0.018   0.030   0.001   9.196  -0.000   0.002  14.646  -0.000
 -0.000   0.000   0.000  -0.000   9.194   0.000  -0.000  14.642
  0.043  -0.071  14.641   0.002   0.000  23.325   0.003   0.000
 -0.029   0.047   0.002  14.646  -0.000   0.003  23.333  -0.000
 -0.000   0.000   0.000  -0.000  14.642   0.000  -0.000  23.328
  0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.085   0.063   0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.085   0.043   2.633  -0.074   0.000  -0.641   0.015   0.000  -0.000   0.001  -0.031   0.000  -0.006
  0.063  -0.030  -0.074   2.517   0.000   0.015  -0.627   0.000   0.000   0.056  -0.121   0.000   0.006
  0.000   0.000   0.000   0.000   2.662   0.000   0.000  -0.670   0.099  -0.000   0.000   0.014   0.000
  0.011  -0.011  -0.641   0.015   0.000   0.188  -0.003   0.000   0.000   0.000   0.006   0.000   0.002
 -0.010   0.008   0.015  -0.627   0.000  -0.003   0.184  -0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.670   0.000   0.000   0.200  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.099   0.000   0.000  -0.025   0.017   0.000  -0.000   0.002  -0.000
  0.001  -0.000   0.001   0.056   0.000   0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.121   0.000   0.006   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.006   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0099: real time    0.0099
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48361    -7.48361    -7.48361
  Ewald    -192.85207  -208.55548  -234.42551     0.00000    -0.48713     0.00000
  Hartree    18.75561    13.62682    -1.26512    -0.00000     0.75190    -0.00000
  E(xc)     -79.78452   -79.81916   -80.05236     0.00000     0.00973    -0.00000
  Local    -134.35212  -114.62533   -73.73736     0.00000    -1.07125    -0.00000
  n-local   331.17722   331.03876   331.59599     0.38931     0.10308    -0.55093
  augment   -68.57096   -68.76679   -68.89267    -0.00000    -0.15065    -0.00000
  Kinetic   133.13401   134.52801   134.29062     0.72949     0.81592    -0.34859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02356    -0.05677     0.02998     0.00000    -0.02841     0.00000
  in kB       0.29626    -0.71381     0.37699     0.00000    -0.35723     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.42
      direct lattice vectors                 reciprocal lattice vectors
     4.400406713  0.000000000  0.000000000     0.227251721  0.000000000  0.000000000
     0.000000000  4.531604156 -0.040608683     0.000000000  0.220281147 -0.043661515
     0.000000000  1.264328762  6.378793486     0.000000000  0.001402354  0.156491500

  length of vectors
     4.400406713  4.531786104  6.502886556     0.227251721  0.224566498  0.156497784


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.461E-13 0.866E+01 -.212E+02   0.101E-14 -.123E+02 0.236E+02   0.278E-16 0.368E+01 -.250E+01   -.112E-14 -.712E-03 0.820E-03
   -.361E-13 -.391E+01 -.236E+02   -.310E-14 0.688E+01 0.285E+02   -.694E-17 -.296E+01 -.490E+01   0.139E-14 0.414E-03 0.716E-03
   -.538E-13 0.391E+01 0.236E+02   -.106E-14 -.688E+01 -.285E+02   0.694E-17 0.296E+01 0.490E+01   -.170E-14 -.414E-03 -.716E-03
   -.348E-13 -.866E+01 0.212E+02   0.340E-14 0.123E+02 -.236E+02   -.278E-16 -.368E+01 0.250E+01   0.141E-14 0.712E-03 -.820E-03
 -----------------------------------------------------------------------------------------------
   -.171E-12 0.345E-05 0.190E-04   0.252E-15 -.178E-14 0.711E-14   0.000E+00 0.000E+00 0.444E-15   -.221E-16 0.487E-10 0.224E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30031      3.84622      4.33387         0.000000      0.037325     -0.023234
      1.10010      1.25714      4.85385         0.000000      0.004180     -0.003293
      3.30031      4.53880      1.48434         0.000000     -0.004180      0.003293
      1.10010      1.94971      2.00432         0.000000     -0.037325      0.023234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11024341 eV

  energy  without entropy=      -16.11464763  energy(sigma->0) =      -16.11171149
 
 d Force =-0.6917910E-05[-0.634E-04, 0.496E-04]  d Energy = 0.1684534E-03-0.175E-03
 d Force =-0.8325231E-01[-0.837E-01,-0.828E-01]  d Ewald  =-0.5377562E+00 0.455E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0039
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0171: real time    0.0171
     LOOP+:  cpu time    4.3071: real time    4.3615


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0041: real time    0.0056
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9017: real time    0.9089
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9175: real time    0.9262

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1537285E-03  (-0.2412357E-03)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2042544 magnetization 

 Broyden mixing:
  rms(total) = 0.19567E-02    rms(broyden)= 0.19566E-02
  rms(prec ) = 0.37954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48049331
  Ewald energy   TEWEN  =      -635.66829427
  -Hartree energ DENC   =       -31.17559104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88105429
  PAW double counting   =      1128.08540634     -912.45388143
  entropy T*S    EENTRO =         0.00436456
  eigenvalues    EBANDS =        26.65636278
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11039711 eV

  energy without entropy =      -16.11476167  energy(sigma->0) =      -16.11185196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9505: real time    0.9516
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9745

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.4248087E-05  (-0.7122709E-05)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2043291 magnetization 

 Broyden mixing:
  rms(total) = 0.12131E-02    rms(broyden)= 0.12131E-02
  rms(prec ) = 0.23376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3638
  1.3638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48049331
  Ewald energy   TEWEN  =      -635.66829427
  -Hartree energ DENC   =       -31.18569396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88183357
  PAW double counting   =      1128.29904808     -912.66764887
  entropy T*S    EENTRO =         0.00436639
  eigenvalues    EBANDS =        26.66737311
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11039286 eV

  energy without entropy =      -16.11475925  energy(sigma->0) =      -16.11184832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6012: real time    0.6024
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6150: real time    0.6267

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.6039124E-05  (-0.9209430E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2041286 magnetization 

 Broyden mixing:
  rms(total) = 0.24547E-03    rms(broyden)= 0.24547E-03
  rms(prec ) = 0.47053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6777
  0.9559  2.3995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48049331
  Ewald energy   TEWEN  =      -635.66829427
  -Hartree energ DENC   =       -31.19778505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88307512
  PAW double counting   =      1127.93164718     -912.30039056
  entropy T*S    EENTRO =         0.00436810
  eigenvalues    EBANDS =        26.68085266
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11038682 eV

  energy without entropy =      -16.11475492  energy(sigma->0) =      -16.11184285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5800: real time    0.5818
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5937: real time    0.6045

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1139277E-06  (-0.1625242E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2040240 magnetization 

 Broyden mixing:
  rms(total) = 0.17764E-03    rms(broyden)= 0.17764E-03
  rms(prec ) = 0.21448E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2368
  2.3858  0.9188  0.4057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48049331
  Ewald energy   TEWEN  =      -635.66829427
  -Hartree energ DENC   =       -31.20005497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88339332
  PAW double counting   =      1127.89838369     -912.26702059
  entropy T*S    EENTRO =         0.00436864
  eigenvalues    EBANDS =        26.68333387
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11038670 eV

  energy without entropy =      -16.11475534  energy(sigma->0) =      -16.11184292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5923: real time    0.5940
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5970: real time    0.6086

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4396838E-07  (-0.1416296E-07)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2040240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.48049331
  Ewald energy   TEWEN  =      -635.66829427
  -Hartree energ DENC   =       -31.19982531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88338141
  PAW double counting   =      1127.98689551     -912.35542624
  entropy T*S    EENTRO =         0.00436865
  eigenvalues    EBANDS =        26.68298608
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11038675 eV

  energy without entropy =      -16.11475540  energy(sigma->0) =      -16.11184297


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4252       2 -86.5441       3 -86.5441       4 -86.4252
 
 
 
 E-fermi :   6.4181     XC(G=0):  -9.3079     alpha+bet :-11.2330


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7877      2.00000
      2      -3.4150      2.00000
      3      -0.8189      2.00000
      4       0.0619      2.00000
      5       2.2077      2.00000
      6       3.0429      2.00000
      7       3.6848      2.00000
      8       4.2591      2.00000
      9       5.0606      2.00000
     10       6.3569      1.49189
     11       8.5127     -0.00000
     12       9.1775     -0.00000
     13       9.2734     -0.00000
     14       9.3311     -0.00000
     15       9.5557     -0.00000
     16       9.9897     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6741      2.00000
      2      -3.3057      2.00000
      3      -1.2145      2.00000
      4       0.0057      2.00000
      5       2.0861      2.00000
      6       3.1974      2.00000
      7       3.7194      2.00000
      8       4.5004      2.00000
      9       5.1463      2.00000
     10       5.9411      2.00381
     11       8.5728     -0.00000
     12       8.9507     -0.00000
     13       9.2140     -0.00000
     14       9.4607     -0.00000
     15       9.4682     -0.00000
     16       9.7846     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3356      2.00000
      2      -2.9840      2.00000
      3      -2.1014      2.00000
      4      -0.3096      2.00000
      5       1.9740      2.00000
      6       3.5370      2.00000
      7       3.9785      2.00000
      8       5.0020      2.00000
      9       5.1182      2.00000
     10       5.3718      2.00000
     11       7.7671     -0.00000
     12       7.9473     -0.00000
     13       9.0773     -0.00000
     14       9.1640     -0.00000
     15       9.7897     -0.00000
     16       9.9031     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7804      2.00000
      2      -3.1156      2.00000
      3      -2.4409      2.00000
      4      -0.9762      2.00000
      5       2.2541      2.00000
      6       3.5833      2.00000
      7       4.5180      2.00000
      8       4.5652      2.00000
      9       5.5047      2.00000
     10       5.5953      2.00000
     11       6.8581     -0.00795
     12       7.1475     -0.00000
     13       8.2751     -0.00000
     14       8.3443     -0.00000
     15       9.9202     -0.00000
     16      10.0039     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0265      2.00000
      2      -4.0265      2.00000
      3      -1.7531      2.00000
      4      -1.7531      2.00000
      5       2.8777      2.00000
      6       2.8777      2.00000
      7       5.0289      2.00000
      8       5.0289      2.00000
      9       5.2910      2.00000
     10       5.2910      2.00000
     11       6.9089     -0.00284
     12       6.9089     -0.00284
     13       7.7650     -0.00000
     14       7.7650     -0.00000
     15      10.0325     -0.00000
     16      10.0325     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6880      2.00000
      2      -3.3397      2.00000
      3      -1.2049      2.00000
      4       0.0208      2.00000
      5       2.0354      2.00000
      6       3.1612      2.00000
      7       3.7806      2.00000
      8       4.8000      2.00000
      9       5.1582      2.00000
     10       6.1346      2.06222
     11       8.3806     -0.00000
     12       8.7967     -0.00000
     13       8.9052     -0.00000
     14       9.1357     -0.00000
     15       9.6356     -0.00000
     16       9.8262     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5753      2.00000
      2      -3.2314      2.00000
      3      -1.4565      2.00000
      4      -0.0890      2.00000
      5       2.0076      2.00000
      6       2.9074      2.00000
      7       4.2173      2.00000
      8       4.3996      2.00000
      9       5.7109      2.00001
     10       5.8317      2.00027
     11       7.5861     -0.00000
     12       8.6366     -0.00000
     13       8.9248     -0.00000
     14       9.5390     -0.00000
     15       9.6333     -0.00000
     16       9.9671     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2401      2.00000
      2      -2.9132      2.00000
      3      -2.1590      2.00000
      4      -0.4102      2.00000
      5       2.0676      2.00000
      6       2.7596      2.00000
      7       4.1834      2.00000
      8       4.7309      2.00000
      9       5.3346      2.00000
     10       5.7850      2.00007
     11       6.9799     -0.00052
     12       8.2046     -0.00000
     13       8.5769     -0.00000
     14       9.4776     -0.00000
     15       9.8631     -0.00000
     16      10.3953     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6923      2.00000
      2      -3.0791      2.00000
      3      -2.3850      2.00000
      4      -0.9968      2.00000
      5       2.3397      2.00000
      6       3.0156      2.00000
      7       3.9383      2.00000
      8       4.5324      2.00000
      9       4.8827      2.00000
     10       5.6851      2.00000
     11       6.9809     -0.00051
     12       8.0427     -0.00000
     13       8.2765     -0.00000
     14       9.0012     -0.00000
     15       9.8447     -0.00000
     16      10.1374     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9545      2.00000
      2      -3.9545      2.00000
      3      -1.7194      2.00000
      4      -1.7194      2.00000
      5       2.8841      2.00000
      6       2.8841      2.00000
      7       3.9187      2.00000
      8       3.9187      2.00000
      9       5.2597      2.00000
     10       5.2597      2.00000
     11       7.4420     -0.00000
     12       7.4420     -0.00000
     13       8.6470     -0.00000
     14       8.6470     -0.00000
     15       9.8135     -0.00000
     16       9.8135     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3982      2.00000
      2      -3.1386      2.00000
      3      -1.9969      2.00000
      4      -0.3177      2.00000
      5       2.0042      2.00000
      6       3.5050      2.00000
      7       4.1724      2.00000
      8       5.4205      2.00000
      9       5.4514      2.00000
     10       5.7786      2.00006
     11       7.6153     -0.00000
     12       7.7781     -0.00000
     13       8.3827     -0.00000
     14       9.0669     -0.00000
     15       9.1907     -0.00000
     16       9.8098     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2886      2.00000
      2      -3.0333      2.00000
      3      -2.0721      2.00000
      4      -0.4063      2.00000
      5       2.0879      2.00000
      6       2.7420      2.00000
      7       4.3724      2.00000
      8       5.0923      2.00000
      9       5.3871      2.00000
     10       6.0637      2.03106
     11       6.9438     -0.00128
     12       8.0030     -0.00000
     13       8.2893     -0.00000
     14       9.1944     -0.00000
     15       9.5756     -0.00000
     16      10.3368     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9643      2.00000
      2      -2.7246      2.00000
      3      -2.3900      2.00000
      4      -0.6667      2.00000
      5       2.1724      2.00000
      6       2.3529      2.00000
      7       3.6131      2.00000
      8       4.4461      2.00000
      9       5.0306      2.00000
     10       6.0755      2.03596
     11       7.0519     -0.00007
     12       7.7872     -0.00000
     13       8.4974     -0.00000
     14       9.5360     -0.00000
     15      10.4989     -0.00000
     16      10.9253     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4419      2.00000
      2      -3.0141      2.00000
      3      -2.2397      2.00000
      4      -1.0783      2.00000
      5       2.0862      2.00000
      6       2.6733      2.00000
      7       3.3378      2.00000
      8       3.7010      2.00000
      9       4.2321      2.00000
     10       5.2292      2.00000
     11       7.8444     -0.00000
     12       8.1377     -0.00000
     13       8.7582     -0.00000
     14       9.8167     -0.00000
     15      10.3005     -0.00000
     16      11.2082     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7610      2.00000
      2      -3.7610      2.00000
      3      -1.6458      2.00000
      4      -1.6458      2.00000
      5       2.4409      2.00000
      6       2.4409      2.00000
      7       3.3906      2.00000
      8       3.3906      2.00000
      9       4.3486      2.00000
     10       4.3486      2.00000
     11       8.3029     -0.00000
     12       8.3029     -0.00000
     13       9.2043     -0.00000
     14       9.2043     -0.00000
     15      10.7034     -0.00000
     16      10.7034     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9677      2.00000
      2      -3.1033      2.00000
      3      -2.5538      2.00000
      4      -0.8616      2.00000
      5       2.3451      2.00000
      6       4.0182      2.00000
      7       4.5554      2.00000
      8       4.7960      2.00000
      9       5.6538      2.00000
     10       6.5676      0.04932
     11       6.7741     -0.03042
     12       6.8927     -0.00400
     13       8.2828     -0.00000
     14       8.3797     -0.00000
     15       8.5533     -0.00000
     16       9.7608     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8640      2.00000
      2      -3.0267      2.00000
      3      -2.5218      2.00000
      4      -0.8692      2.00000
      5       2.4492      2.00000
      6       2.9445      2.00000
      7       4.5069      2.00000
      8       4.5490      2.00000
      9       5.1941      2.00000
     10       6.1310      2.06080
     11       6.8836     -0.00483
     12       7.8553     -0.00000
     13       8.1898     -0.00000
     14       8.5023     -0.00000
     15       9.4679     -0.00000
     16      10.1232     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5611      2.00000
      2      -2.8925      2.00000
      3      -2.4099      2.00000
      4      -0.9496      2.00000
      5       2.0055      2.00000
      6       2.7373      2.00000
      7       3.3321      2.00000
      8       3.8320      2.00000
      9       4.4910      2.00000
     10       5.5269      2.00000
     11       7.3826     -0.00000
     12       8.0069     -0.00000
     13       8.8498     -0.00000
     14       9.8339     -0.00000
     15      10.1436     -0.00000
     16      11.2531     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0899      2.00000
      2      -3.0457      2.00000
      3      -2.0768      2.00000
      4      -1.1897      2.00000
      5       1.6259      2.00000
      6       2.4303      2.00000
      7       2.9753      2.00000
      8       3.3843      2.00000
      9       3.9035      2.00000
     10       4.6933      2.00000
     11       7.2330     -0.00000
     12       8.2250     -0.00000
     13       9.5101     -0.00000
     14      11.0382     -0.00000
     15      11.2711     -0.00000
     16      11.6219     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5275      2.00000
      2      -3.5275      2.00000
      3      -1.5994      2.00000
      4      -1.5994      2.00000
      5       1.7959      2.00000
      6       1.7959      2.00000
      7       3.1827      2.00000
      8       3.1827      2.00000
      9       4.0139      2.00000
     10       4.0139      2.00000
     11       7.5821     -0.00000
     12       7.5821     -0.00000
     13      10.6904     -0.00000
     14      10.6904     -0.00000
     15      11.7617     -0.00000
     16      11.7617     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6654      2.00000
      2      -3.4448      2.00000
      3      -2.4628      2.00000
      4      -1.1641      2.00000
      5       2.6520      2.00000
      6       4.0701      2.00000
      7       4.3866      2.00000
      8       5.4173      2.00000
      9       5.5254      2.00000
     10       5.7817      2.00007
     11       6.7428     -0.04395
     12       7.6156     -0.00000
     13       7.7093     -0.00000
     14       7.9403     -0.00000
     15       8.3799     -0.00000
     16       9.7407     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5672      2.00000
      2      -3.3727      2.00000
      3      -2.4088      2.00000
      4      -1.1339      2.00000
      5       2.7477      2.00000
      6       3.2321      2.00000
      7       4.1049      2.00000
      8       4.1698      2.00000
      9       5.2744      2.00000
     10       6.2824      1.90448
     11       6.8966     -0.00370
     12       7.5795     -0.00000
     13       7.9970     -0.00000
     14       8.8181     -0.00000
     15       9.4551     -0.00000
     16       9.7000     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2846      2.00000
      2      -3.2070      2.00000
      3      -2.2611      2.00000
      4      -1.1014      2.00000
      5       2.0791      2.00000
      6       2.8281      2.00000
      7       3.1529      2.00000
      8       3.9522      2.00000
      9       4.0735      2.00000
     10       5.1075      2.00000
     11       7.4097     -0.00000
     12       8.6774     -0.00000
     13       8.7976     -0.00000
     14       9.2897     -0.00000
     15      10.7731     -0.00000
     16      10.9342     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8625      2.00000
      2      -3.1498      2.00000
      3      -2.0028      2.00000
      4      -1.2298      2.00000
      5       1.4945      2.00000
      6       2.0852      2.00000
      7       3.0267      2.00000
      8       3.5348      2.00000
      9       3.5729      2.00000
     10       4.5313      2.00000
     11       7.0420     -0.00009
     12       7.8932     -0.00000
     13      10.5768     -0.00000
     14      10.6933     -0.00000
     15      11.5818     -0.00000
     16      11.9655      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4129      2.00000
      2      -3.4129      2.00000
      3      -1.5974      2.00000
      4      -1.5974      2.00000
      5       1.5701      2.00000
      6       1.5701      2.00000
      7       2.9652      2.00000
      8       2.9652      2.00000
      9       4.0881      2.00000
     10       4.0881      2.00000
     11       7.2423     -0.00000
     12       7.2423     -0.00000
     13      11.5188     -0.00000
     14      11.5188     -0.00000
     15      11.7859     -0.00000
     16      11.7859     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6975      2.00000
      2      -3.6948      2.00000
      3      -0.8459      2.00000
      4       0.3876      2.00000
      5       2.4940      2.00000
      6       3.1429      2.00000
      7       3.4698      2.00000
      8       4.4366      2.00000
      9       4.8369      2.00000
     10       6.2827      1.90312
     11       8.0205     -0.00000
     12       8.3260     -0.00000
     13       9.0220     -0.00000
     14       9.5445     -0.00000
     15      10.0177     -0.00000
     16      10.2402     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5844      2.00000
      2      -3.5837      2.00000
      3      -1.2059      2.00000
      4       0.2166      2.00000
      5       2.3913      2.00000
      6       3.3023      2.00000
      7       3.5324      2.00000
      8       4.5859      2.00000
      9       5.0182      2.00000
     10       6.1008      2.04739
     11       8.0492     -0.00000
     12       8.4352     -0.00000
     13       8.8253     -0.00000
     14       9.2391     -0.00000
     15       9.6570     -0.00000
     16      10.0398     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2474      2.00000
      2      -3.2558      2.00000
      3      -2.0508      2.00000
      4      -0.3268      2.00000
      5       2.3712      2.00000
      6       3.6704      2.00000
      7       3.8323      2.00000
      8       4.8721      2.00000
      9       5.3724      2.00000
     10       5.6061      2.00000
     11       7.6683     -0.00000
     12       7.9195     -0.00000
     13       8.3425     -0.00000
     14       8.7949     -0.00000
     15       9.6346     -0.00000
     16       9.7944     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6954      2.00000
      2      -3.0645      2.00000
      3      -2.6781      2.00000
      4      -1.1404      2.00000
      5       2.7142      2.00000
      6       3.9069      2.00000
      7       4.3601      2.00000
      8       4.7634      2.00000
      9       5.4001      2.00000
     10       5.7936      2.00009
     11       6.7796     -0.02829
     12       7.0537     -0.00007
     13       8.1785     -0.00000
     14       8.7061     -0.00000
     15       8.8322     -0.00000
     16       9.4190     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9481      2.00000
      2      -3.9481      2.00000
      3      -1.9790      2.00000
      4      -1.9790      2.00000
      5       3.3327      2.00000
      6       3.3327      2.00000
      7       4.9435      2.00000
      8       4.9435      2.00000
      9       5.4128      2.00000
     10       5.4128      2.00000
     11       6.6872     -0.06713
     12       6.6872     -0.06713
     13       8.0996     -0.00000
     14       8.0996     -0.00000
     15       9.1022     -0.00000
     16       9.1022     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6236      2.00000
      2      -3.5481      2.00000
      3      -1.1508      2.00000
      4       0.1734      2.00000
      5       2.1509      2.00000
      6       3.2365      2.00000
      7       3.6001      2.00000
      8       4.7698      2.00000
      9       4.9808      2.00000
     10       6.4684      0.58856
     11       8.1287     -0.00000
     12       8.5760     -0.00000
     13       9.1786     -0.00000
     14       9.2191     -0.00000
     15       9.6073     -0.00000
     16       9.6177     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5114      2.00000
      2      -3.4379      2.00000
      3      -1.4176      2.00000
      4       0.0593      2.00000
      5       2.1762      2.00000
      6       2.8169      2.00000
      7       3.9269      2.00000
      8       4.4701      2.00000
      9       5.7558      2.00003
     10       6.1670      2.07063
     11       7.6919     -0.00000
     12       8.2458     -0.00000
     13       8.8611     -0.00000
     14       9.3566     -0.00000
     15       9.6612     -0.00000
     16      10.0455     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1777      2.00000
      2      -3.1132      2.00000
      3      -2.1224      2.00000
      4      -0.3596      2.00000
      5       2.3210      2.00000
      6       2.6722      2.00000
      7       3.8071      2.00000
      8       5.1153      2.00000
      9       5.4132      2.00000
     10       5.9498      2.00456
     11       6.9304     -0.00175
     12       8.0807     -0.00000
     13       8.5735     -0.00000
     14       9.1009     -0.00000
     15       9.9866     -0.00000
     16      10.4427     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6330      2.00000
      2      -3.0425      2.00000
      3      -2.5583      2.00000
      4      -1.0748      2.00000
      5       2.6715      2.00000
      6       2.9379      2.00000
      7       4.0275      2.00000
      8       4.6642      2.00000
      9       4.9177      2.00000
     10       5.5113      2.00000
     11       6.7598     -0.03637
     12       8.1952     -0.00000
     13       8.4174     -0.00000
     14       8.9887     -0.00000
     15       9.8807     -0.00000
     16      10.1414     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9013      2.00000
      2      -3.9013      2.00000
      3      -1.8676      2.00000
      4      -1.8676      2.00000
      5       3.1089      2.00000
      6       3.1089      2.00000
      7       4.0889      2.00000
      8       4.0889      2.00000
      9       4.9866      2.00000
     10       4.9866      2.00000
     11       7.2990     -0.00000
     12       7.2990     -0.00000
     13       9.2293     -0.00000
     14       9.2293     -0.00000
     15       9.5213     -0.00000
     16       9.5213     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3583      2.00000
      2      -3.2733      2.00000
      3      -1.9039      2.00000
      4      -0.3559      2.00000
      5       2.0016      2.00000
      6       3.5577      2.00000
      7       4.0869      2.00000
      8       5.2866      2.00000
      9       5.3879      2.00000
     10       6.4072      1.09175
     11       7.7453     -0.00000
     12       8.0137     -0.00000
     13       8.0479     -0.00000
     14       8.8725     -0.00000
     15       8.9524     -0.00000
     16      10.0741     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2492      2.00000
      2      -3.1658      2.00000
      3      -1.9993      2.00000
      4      -0.4029      2.00000
      5       2.0998      2.00000
      6       2.6661      2.00000
      7       4.1247      2.00000
      8       5.2206      2.00000
      9       5.9237      2.00262
     10       6.1910      2.06816
     11       6.8052     -0.01958
     12       7.8693     -0.00000
     13       8.2767     -0.00000
     14       9.4221     -0.00000
     15       9.5768     -0.00000
     16      10.1949     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9266      2.00000
      2      -2.8497      2.00000
      3      -2.3529      2.00000
      4      -0.6066      2.00000
      5       2.0178      2.00000
      6       2.4193      2.00000
      7       3.3315      2.00000
      8       4.8229      2.00000
      9       5.2682      2.00000
     10       5.8544      2.00050
     11       6.9547     -0.00098
     12       8.3280     -0.00000
     13       8.6092     -0.00000
     14       9.7923     -0.00000
     15      10.2784     -0.00000
     16      10.6174     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4075      2.00000
      2      -2.9911      2.00000
      3      -2.3423      2.00000
      4      -1.0646      2.00000
      5       1.9955      2.00000
      6       2.7110      2.00000
      7       3.2027      2.00000
      8       3.8282      2.00000
      9       4.3967      2.00000
     10       4.9828      2.00000
     11       7.9579     -0.00000
     12       8.7211     -0.00000
     13       9.5088     -0.00000
     14       9.7334     -0.00000
     15      10.2200     -0.00000
     16      10.8499     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7321      2.00000
      2      -3.7321      2.00000
      3      -1.7071      2.00000
      4      -1.7071      2.00000
      5       2.4233      2.00000
      6       2.4233      2.00000
      7       3.5025      2.00000
      8       3.5025      2.00000
      9       4.1816      2.00000
     10       4.1816      2.00000
     11       8.8062     -0.00000
     12       8.8062     -0.00000
     13       9.4667     -0.00000
     14       9.4667     -0.00000
     15      10.6761     -0.00000
     16      10.6761     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9415      2.00000
      2      -3.0851      2.00000
      3      -2.5985      2.00000
      4      -0.9507      2.00000
      5       2.2406      2.00000
      6       4.0593      2.00000
      7       4.7166      2.00000
      8       5.3732      2.00000
      9       5.5776      2.00000
     10       6.5100      0.30588
     11       6.8122     -0.01758
     12       6.9929     -0.00037
     13       7.8142     -0.00000
     14       8.2123     -0.00000
     15       8.2536     -0.00000
     16      10.4469     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8384      2.00000
      2      -2.9933      2.00000
      3      -2.5867      2.00000
      4      -0.9345      2.00000
      5       2.3195      2.00000
      6       2.9171      2.00000
      7       4.4165      2.00000
      8       5.1584      2.00000
      9       5.5277      2.00000
     10       6.0993      2.04667
     11       6.5499      0.11074
     12       7.4813     -0.00000
     13       8.4180     -0.00000
     14       8.6280     -0.00000
     15       9.3643     -0.00000
     16      10.4191     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5375      2.00000
      2      -2.8192      2.00000
      3      -2.5252      2.00000
      4      -0.9496      2.00000
      5       1.8748      2.00000
      6       2.5387      2.00000
      7       3.4126      2.00000
      8       3.8916      2.00000
      9       4.8723      2.00000
     10       5.4155      2.00000
     11       7.6294     -0.00000
     12       8.0701     -0.00000
     13       9.4746     -0.00000
     14       9.7545     -0.00000
     15      10.1130     -0.00000
     16      10.6777     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0696      2.00000
      2      -3.0155      2.00000
      3      -2.1421      2.00000
      4      -1.1543      2.00000
      5       1.4768      2.00000
      6       2.3226      2.00000
      7       2.8983      2.00000
      8       3.4517      2.00000
      9       3.8790      2.00000
     10       4.7713      2.00000
     11       7.9901     -0.00000
     12       9.0983     -0.00000
     13       9.6605     -0.00000
     14      10.2573     -0.00000
     15      10.9137     -0.00000
     16      11.3726     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5101      2.00000
      2      -3.5101      2.00000
      3      -1.6075      2.00000
      4      -1.6075      2.00000
      5       1.7107      2.00000
      6       1.7107      2.00000
      7       3.0514      2.00000
      8       3.0514      2.00000
      9       4.0821      2.00000
     10       4.0821      2.00000
     11       8.5329     -0.00000
     12       8.5329     -0.00000
     13      10.4775     -0.00000
     14      10.4775     -0.00000
     15      11.1459     -0.00000
     16      11.1459     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5937      2.00000
      2      -3.3825      2.00000
      3      -2.7694      2.00000
      4      -1.0795      2.00000
      5       2.6760      2.00000
      6       4.4728      2.00000
      7       4.6974      2.00000
      8       5.4807      2.00000
      9       5.5320      2.00000
     10       5.7629      2.00004
     11       6.4655      0.61150
     12       7.0212     -0.00017
     13       7.3900     -0.00000
     14       8.0500     -0.00000
     15       8.2002     -0.00000
     16      10.4103     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4966      2.00000
      2      -3.3118      2.00000
      3      -2.7015      2.00000
      4      -1.0563      2.00000
      5       2.6783      2.00000
      6       3.3666      2.00000
      7       4.2544      2.00000
      8       4.5892      2.00000
      9       5.1436      2.00000
     10       6.1965      2.06601
     11       6.9306     -0.00174
     12       7.1296     -0.00001
     13       8.0106     -0.00000
     14       8.6187     -0.00000
     15       9.3444     -0.00000
     16      10.2852     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2181      2.00000
      2      -3.1570      2.00000
      3      -2.4988      2.00000
      4      -1.0505      2.00000
      5       2.0224      2.00000
      6       2.6803      2.00000
      7       3.4573      2.00000
      8       3.6182      2.00000
      9       4.7508      2.00000
     10       4.9949      2.00000
     11       7.3433     -0.00000
     12       8.7074     -0.00000
     13       9.2860     -0.00000
     14       9.3824     -0.00000
     15      10.0988     -0.00000
     16      10.9660     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8056      2.00000
      2      -3.1194      2.00000
      3      -2.1388      2.00000
      4      -1.2295      2.00000
      5       1.4037      2.00000
      6       1.9539      2.00000
      7       2.8529      2.00000
      8       3.7055      2.00000
      9       3.7802      2.00000
     10       4.7228      2.00000
     11       7.4209     -0.00000
     12       8.5113     -0.00000
     13       9.9796     -0.00000
     14      10.7021     -0.00000
     15      11.0297     -0.00000
     16      11.3274     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3733      2.00000
      2      -3.3733      2.00000
      3      -1.6534      2.00000
      4      -1.6534      2.00000
      5       1.4192      2.00000
      6       1.4192      2.00000
      7       2.9700      2.00000
      8       2.9700      2.00000
      9       4.2783      2.00000
     10       4.2783      2.00000
     11       7.8326     -0.00000
     12       7.8326     -0.00000
     13      10.5677     -0.00000
     14      10.5677     -0.00000
     15      11.6375     -0.00000
     16      11.6375     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8343      2.00000
      2      -3.2233      2.00000
      3      -2.8728      2.00000
      4      -0.6179      2.00000
      5       2.9318      2.00000
      6       4.1629      2.00000
      7       4.3351      2.00000
      8       5.0069      2.00000
      9       5.4826      2.00000
     10       6.4134      1.04007
     11       6.5118      0.29521
     12       6.6062     -0.03566
     13       7.3646     -0.00000
     14       8.6750     -0.00000
     15       8.7517     -0.00000
     16      10.1104     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7319      2.00000
      2      -3.1233      2.00000
      3      -2.8452      2.00000
      4      -0.6579      2.00000
      5       2.7906      2.00000
      6       3.3281      2.00000
      7       4.3814      2.00000
      8       4.4113      2.00000
      9       5.0035      2.00000
     10       6.1871      2.06927
     11       6.8304     -0.01304
     12       7.4409     -0.00000
     13       8.1029     -0.00000
     14       8.3647     -0.00000
     15       9.2828     -0.00000
     16      10.5545     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4342      2.00000
      2      -2.8966      2.00000
      3      -2.7574      2.00000
      4      -0.8496      2.00000
      5       2.0111      2.00000
      6       3.1949      2.00000
      7       3.4577      2.00000
      8       3.5572      2.00000
      9       4.7131      2.00000
     10       5.5310      2.00000
     11       7.2300     -0.00000
     12       7.9708     -0.00000
     13       8.8581     -0.00000
     14       9.4606     -0.00000
     15      10.0404     -0.00000
     16      11.2821     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9757      2.00000
      2      -3.0199      2.00000
      3      -2.3317      2.00000
      4      -1.2532      2.00000
      5       1.5483      2.00000
      6       2.2812      2.00000
      7       3.0645      2.00000
      8       3.8931      2.00000
      9       4.2979      2.00000
     10       4.7241      2.00000
     11       7.3040     -0.00000
     12       7.9926     -0.00000
     13       9.3381     -0.00000
     14      10.5191     -0.00000
     15      10.9354     -0.00000
     16      11.2664     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4443      2.00000
      2      -3.4443      2.00000
      3      -1.7808      2.00000
      4      -1.7808      2.00000
      5       1.6339      2.00000
      6       1.6339      2.00000
      7       3.4561      2.00000
      8       3.4561      2.00000
      9       4.3678      2.00000
     10       4.3678      2.00000
     11       7.5373     -0.00000
     12       7.5373     -0.00000
     13      10.1115     -0.00000
     14      10.1115     -0.00000
     15      11.3339     -0.00000
     16      11.3339     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2666      2.00000
      2      -3.4868      2.00000
      3      -2.1106      2.00000
      4      -0.0052      2.00000
      5       2.7252      2.00000
      6       3.6466      2.00000
      7       4.0538      2.00000
      8       5.1467      2.00000
      9       5.1905      2.00000
     10       5.7188      2.00001
     11       7.2336     -0.00000
     12       7.5741     -0.00000
     13       7.6822     -0.00000
     14       8.8242     -0.00000
     15       9.5956     -0.00000
     16      10.1968     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1578      2.00000
      2      -3.3796      2.00000
      3      -2.1597      2.00000
      4      -0.1740      2.00000
      5       2.7205      2.00000
      6       2.9333      2.00000
      7       4.1896      2.00000
      8       4.8536      2.00000
      9       5.3509      2.00000
     10       6.0096      2.01389
     11       6.8094     -0.01836
     12       7.4073     -0.00000
     13       8.4420     -0.00000
     14       8.8388     -0.00000
     15       9.1822     -0.00000
     16      10.9076     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8366      2.00000
      2      -3.0661      2.00000
      3      -2.3959      2.00000
      4      -0.6357      2.00000
      5       2.1672      2.00000
      6       3.1391      2.00000
      7       3.6102      2.00000
      8       4.2751      2.00000
      9       5.1378      2.00000
     10       6.2225      2.04534
     11       6.8034     -0.02014
     12       7.7036     -0.00000
     13       8.3764     -0.00000
     14       8.6157     -0.00000
     15      10.3517     -0.00000
     16      11.1095     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3213      2.00000
      2      -2.9599      2.00000
      3      -2.5411      2.00000
      4      -1.2392      2.00000
      5       1.9708      2.00000
      6       3.1604      2.00000
      7       3.5281      2.00000
      8       3.8353      2.00000
      9       4.7313      2.00000
     10       5.3673      2.00000
     11       7.5223     -0.00000
     12       7.6582     -0.00000
     13       8.4331     -0.00000
     14       9.4937     -0.00000
     15       9.9972     -0.00000
     16      11.0806     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6575      2.00000
      2      -3.6575      2.00000
      3      -1.9111      2.00000
      4      -1.9111      2.00000
      5       2.3350      2.00000
      6       2.3350      2.00000
      7       4.1007      2.00000
      8       4.1007      2.00000
      9       4.4918      2.00000
     10       4.4918      2.00000
     11       7.7509     -0.00000
     12       7.7509     -0.00000
     13       8.9903     -0.00000
     14       8.9903     -0.00000
     15      10.4928     -0.00000
     16      10.4928     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5742      2.00000
      2      -3.6742      2.00000
      3      -1.2841      2.00000
      4       0.3792      2.00000
      5       2.5639      2.00000
      6       3.2845      2.00000
      7       3.6843      2.00000
      8       4.8956      2.00000
      9       4.9036      2.00000
     10       5.8484      2.00043
     11       7.6040     -0.00000
     12       8.2207     -0.00000
     13       8.7135     -0.00000
     14       8.7391     -0.00000
     15      10.0952     -0.00000
     16      10.3219     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4621      2.00000
      2      -3.5641      2.00000
      3      -1.4900      2.00000
      4       0.1249      2.00000
      5       2.5645      2.00000
      6       2.9721      2.00000
      7       4.1794      2.00000
      8       4.3854      2.00000
      9       5.5537      2.00000
     10       5.8440      2.00038
     11       7.3495     -0.00000
     12       7.7252     -0.00000
     13       8.5998     -0.00000
     14       9.2942     -0.00000
     15       9.5680     -0.00000
     16      10.4505     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1288      2.00000
      2      -3.2398      2.00000
      3      -2.1134      2.00000
      4      -0.4490      2.00000
      5       2.4897      2.00000
      6       2.9644      2.00000
      7       4.3779      2.00000
      8       4.7299      2.00000
      9       5.4245      2.00000
     10       5.7699      2.00005
     11       6.7997     -0.02126
     12       7.9755     -0.00000
     13       8.4035     -0.00000
     14       8.6238     -0.00000
     15       9.4573     -0.00000
     16      10.5303     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5852      2.00000
      2      -3.0202      2.00000
      3      -2.6678      2.00000
      4      -1.1980      2.00000
      5       2.6366      2.00000
      6       3.4341      2.00000
      7       4.0557      2.00000
      8       4.8008      2.00000
      9       4.9739      2.00000
     10       5.8637      2.00063
     11       6.7943     -0.02303
     12       8.1116     -0.00000
     13       8.2303     -0.00000
     14       8.3784     -0.00000
     15       8.6463     -0.00000
     16       9.9473     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8568      2.00000
      2      -3.8568      2.00000
      3      -1.9918      2.00000
      4      -1.9918      2.00000
      5       3.2105      2.00000
      6       3.2105      2.00000
      7       4.1221      2.00000
      8       4.1221      2.00000
      9       5.5100      2.00000
     10       5.5100      2.00000
     11       7.3220     -0.00000
     12       7.3220     -0.00000
     13       8.3276     -0.00000
     14       8.3276     -0.00000
     15       9.0996     -0.00000
     16       9.0996     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5046      2.00000
      2      -4.1406      2.00000
      3      -0.8579      2.00000
      4       0.7590      2.00000
      5       3.1464      2.00000
      6       3.3679      2.00000
      7       3.5578      2.00000
      8       4.4336      2.00000
      9       4.5866      2.00000
     10       5.3385      2.00000
     11       7.1963     -0.00000
     12       8.2859     -0.00000
     13       8.7200     -0.00000
     14       9.5098     -0.00000
     15      10.2863     -0.00000
     16      10.6417     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3927      2.00000
      2      -4.0267      2.00000
      3      -1.1787      2.00000
      4       0.4093      2.00000
      5       3.0894      2.00000
      6       3.4019      2.00000
      7       3.7111      2.00000
      8       4.6125      2.00000
      9       4.8283      2.00000
     10       5.5121      2.00000
     11       7.1468     -0.00000
     12       8.4463     -0.00000
     13       8.6622     -0.00000
     14       8.8503     -0.00000
     15       9.9487     -0.00000
     16      10.4445     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0600      2.00000
      2      -3.6885      2.00000
      3      -1.9564      2.00000
      4      -0.4386      2.00000
      5       3.2239      2.00000
      6       3.6718      2.00000
      7       4.0599      2.00000
      8       4.8534      2.00000
      9       5.3485      2.00000
     10       5.8514      2.00046
     11       6.8376     -0.01153
     12       7.5850     -0.00000
     13       7.8126     -0.00000
     14       8.8820     -0.00000
     15       9.6403     -0.00000
     16       9.7802     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5168      2.00000
      2      -3.1762      2.00000
      3      -2.8379      2.00000
      4      -1.4286      2.00000
      5       3.6626      2.00000
      6       4.1657      2.00000
      7       4.5223      2.00000
      8       4.9334      2.00000
      9       5.6798      2.00000
     10       5.8372      2.00032
     11       6.5639      0.06071
     12       6.7893     -0.02474
     13       7.1895     -0.00000
     14       8.5564     -0.00000
     15       8.6520     -0.00000
     16       8.9968     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7878      2.00000
      2      -3.7878      2.00000
      3      -2.3450      2.00000
      4      -2.3450      2.00000
      5       4.2493      2.00000
      6       4.2493      2.00000
      7       4.8584      2.00000
      8       4.8584      2.00000
      9       5.5038      2.00000
     10       5.5038      2.00000
     11       6.5729      0.03387
     12       6.5729      0.03387
     13       7.6489     -0.00000
     14       7.6489     -0.00000
     15       8.5235     -0.00000
     16       8.5235     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4333      2.00000
      2      -4.0029      2.00000
      3      -1.1954      2.00000
      4       0.5150      2.00000
      5       2.9126      2.00000
      6       3.4581      2.00000
      7       3.6230      2.00000
      8       4.5767      2.00000
      9       4.7368      2.00000
     10       5.7323      2.00001
     11       7.3027     -0.00000
     12       8.4809     -0.00000
     13       8.9842     -0.00000
     14       8.9893     -0.00000
     15       9.8483     -0.00000
     16      10.1578     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3224      2.00000
      2      -3.8898      2.00000
      3      -1.4205      2.00000
      4       0.2619      2.00000
      5       2.7941      2.00000
      6       3.1018      2.00000
      7       3.8892      2.00000
      8       4.4176      2.00000
      9       5.5263      2.00000
     10       5.9117      2.00201
     11       7.2000     -0.00000
     12       7.6245     -0.00000
     13       8.7972     -0.00000
     14       9.2795     -0.00000
     15       9.8084     -0.00000
     16      10.3303     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9933      2.00000
      2      -3.5548      2.00000
      3      -2.0463      2.00000
      4      -0.4387      2.00000
      5       2.6324      2.00000
      6       3.3499      2.00000
      7       3.7538      2.00000
      8       5.0066      2.00000
      9       5.7877      2.00008
     10       6.0538      2.02725
     11       6.6959     -0.06435
     12       7.1858     -0.00000
     13       8.3822     -0.00000
     14       8.9380     -0.00000
     15       9.5063     -0.00000
     16      10.3903     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4582      2.00000
      2      -3.0750      2.00000
      3      -2.8123      2.00000
      4      -1.3495      2.00000
      5       2.9404      2.00000
      6       3.7180      2.00000
      7       4.0378      2.00000
      8       4.6657      2.00000
      9       5.4589      2.00000
     10       5.7061      2.00001
     11       6.7266     -0.05144
     12       7.3733     -0.00000
     13       8.0988     -0.00000
     14       8.5406     -0.00000
     15       8.9551     -0.00000
     16      10.2030     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7465      2.00000
      2      -3.7465      2.00000
      3      -2.2333      2.00000
      4      -2.2333      2.00000
      5       3.5744      2.00000
      6       3.5744      2.00000
      7       4.2589      2.00000
      8       4.2589      2.00000
      9       5.3298      2.00000
     10       5.3298      2.00000
     11       7.2203     -0.00000
     12       7.2203     -0.00000
     13       8.0370     -0.00000
     14       8.0370     -0.00000
     15       9.4700     -0.00000
     16       9.4700     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1780      2.00000
      2      -3.7020      2.00000
      3      -1.9632      2.00000
      4      -0.1516      2.00000
      5       2.8512      2.00000
      6       3.7711      2.00000
      7       4.0610      2.00000
      8       4.9056      2.00000
      9       4.9771      2.00000
     10       6.2663      1.95763
     11       7.2630     -0.00000
     12       7.8526     -0.00000
     13       7.8870     -0.00000
     14       8.9353     -0.00000
     15       9.2508     -0.00000
     16       9.9183     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0706      2.00000
      2      -3.5915      2.00000
      3      -2.0363      2.00000
      4      -0.2409      2.00000
      5       2.7024      2.00000
      6       2.9476      2.00000
      7       3.8698      2.00000
      8       5.2203      2.00000
      9       5.6889      2.00000
     10       6.3047      1.80914
     11       6.5700      0.04201
     12       7.3743     -0.00000
     13       8.1979     -0.00000
     14       9.3216     -0.00000
     15       9.8514     -0.00000
     16       9.9248     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7539      2.00000
      2      -3.2666      2.00000
      3      -2.3219      2.00000
      4      -0.5939      2.00000
      5       2.0293      2.00000
      6       2.9253      2.00000
      7       3.4695      2.00000
      8       4.6804      2.00000
      9       5.6937      2.00000
     10       5.9011      2.00157
     11       6.9450     -0.00124
     12       7.5166     -0.00000
     13       8.7008     -0.00000
     14       9.4905     -0.00000
     15      10.0092     -0.00000
     16      10.4008     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2475      2.00000
      2      -2.9465      2.00000
      3      -2.6716      2.00000
      4      -1.2501      2.00000
      5       1.9658      2.00000
      6       3.0344      2.00000
      7       3.2711      2.00000
      8       3.8940      2.00000
      9       4.9857      2.00000
     10       5.4684      2.00000
     11       7.6904     -0.00000
     12       8.0674     -0.00000
     13       8.9719     -0.00000
     14       9.7155     -0.00000
     15       9.8354     -0.00000
     16      10.6066     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5990      2.00000
      2      -3.5990      2.00000
      3      -2.0176      2.00000
      4      -2.0176      2.00000
      5       2.4528      2.00000
      6       2.4528      2.00000
      7       3.5265      2.00000
      8       3.5265      2.00000
      9       4.9639      2.00000
     10       4.9639      2.00000
     11       8.2678     -0.00000
     12       8.2678     -0.00000
     13       9.0189     -0.00000
     14       9.0189     -0.00000
     15      10.5525     -0.00000
     16      10.5525     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7754      2.00000
      2      -3.3390      2.00000
      3      -2.7690      2.00000
      4      -0.8714      2.00000
      5       3.0234      2.00000
      6       4.2624      2.00000
      7       4.6207      2.00000
      8       5.0745      2.00000
      9       5.3015      2.00000
     10       6.7049     -0.06095
     11       6.7852     -0.02623
     12       6.8859     -0.00461
     13       7.3759     -0.00000
     14       8.2183     -0.00000
     15       8.3749     -0.00000
     16       9.6472     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6746      2.00000
      2      -3.2323      2.00000
      3      -2.7548      2.00000
      4      -0.8646      2.00000
      5       2.9786      2.00000
      6       3.0212      2.00000
      7       4.1555      2.00000
      8       5.0392      2.00000
      9       5.5762      2.00000
     10       6.1826      2.07018
     11       6.5296      0.19985
     12       7.4565     -0.00000
     13       8.2447     -0.00000
     14       8.4060     -0.00000
     15       9.5551     -0.00000
     16       9.6991     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3817      2.00000
      2      -2.9263      2.00000
      3      -2.7645      2.00000
      4      -0.9254      2.00000
      5       1.9371      2.00000
      6       2.6455      2.00000
      7       3.4498      2.00000
      8       3.9786      2.00000
      9       5.0994      2.00000
     10       5.6118      2.00000
     11       7.7125     -0.00000
     12       8.0199     -0.00000
     13       9.3164     -0.00000
     14       9.5837     -0.00000
     15       9.9864     -0.00000
     16      10.2951     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9323      2.00000
      2      -2.9798      2.00000
      3      -2.4131      2.00000
      4      -1.2384      2.00000
      5       1.4491      2.00000
      6       2.3011      2.00000
      7       2.5552      2.00000
      8       3.5462      2.00000
      9       4.5931      2.00000
     10       5.3774      2.00000
     11       8.1211     -0.00000
     12       8.9832     -0.00000
     13       9.4946     -0.00000
     14       9.9348     -0.00000
     15      10.5619     -0.00000
     16      10.9590     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4112      2.00000
      2      -3.4112      2.00000
      3      -1.8056      2.00000
      4      -1.8056      2.00000
      5       1.6410      2.00000
      6       1.6410      2.00000
      7       2.8338      2.00000
      8       2.8338      2.00000
      9       4.9466      2.00000
     10       4.9466      2.00000
     11       8.6172     -0.00000
     12       8.6172     -0.00000
     13       9.9725     -0.00000
     14       9.9725     -0.00000
     15      10.8120     -0.00000
     16      10.8120     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4414      2.00000
      2      -3.2702      2.00000
      3      -3.1929      2.00000
      4      -1.1220      2.00000
      5       3.3013      2.00000
      6       4.6678      2.00000
      7       4.7145      2.00000
      8       5.4515      2.00000
      9       5.5551      2.00000
     10       5.7995      2.00011
     11       6.1649      2.07042
     12       6.9639     -0.00078
     13       7.2830     -0.00000
     14       7.8212     -0.00000
     15       8.0816     -0.00000
     16       9.8111     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3471      2.00000
      2      -3.2134      2.00000
      3      -3.0985      2.00000
      4      -1.0953      2.00000
      5       3.0695      2.00000
      6       3.4996      2.00000
      7       4.3771      2.00000
      8       4.4808      2.00000
      9       5.2592      2.00000
     10       6.0945      2.04448
     11       6.9990     -0.00032
     12       7.0901     -0.00002
     13       7.8018     -0.00000
     14       8.5759     -0.00000
     15       9.2884     -0.00000
     16       9.8115     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0787      2.00000
      2      -3.1095      2.00000
      3      -2.7988      2.00000
      4      -1.0847      2.00000
      5       2.1058      2.00000
      6       2.6104      2.00000
      7       3.0760      2.00000
      8       4.2805      2.00000
      9       4.6897      2.00000
     10       5.3868      2.00000
     11       7.3977     -0.00000
     12       8.9341     -0.00000
     13       9.1099     -0.00000
     14       9.8169     -0.00000
     15       9.8647     -0.00000
     16      10.2823     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6897      2.00000
      2      -3.0924      2.00000
      3      -2.3229      2.00000
      4      -1.2809      2.00000
      5       1.3851      2.00000
      6       1.8681      2.00000
      7       2.4038      2.00000
      8       3.4245      2.00000
      9       4.7121      2.00000
     10       5.2965      2.00000
     11       7.8945     -0.00000
     12       8.9793     -0.00000
     13       9.7518     -0.00000
     14      10.0877     -0.00000
     15      10.7300     -0.00000
     16      10.8185     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3020      2.00000
      2      -3.3020      2.00000
      3      -1.7573      2.00000
      4      -1.7573      2.00000
      5       1.3222      2.00000
      6       1.3222      2.00000
      7       2.6447      2.00000
      8       2.6447      2.00000
      9       5.0557      2.00000
     10       5.0557      2.00000
     11       8.4707     -0.00000
     12       8.4707     -0.00000
     13       9.7512     -0.00000
     14       9.7512     -0.00000
     15      11.2725     -0.00000
     16      11.2725     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6816      2.00000
      2      -3.4867      2.00000
      3      -2.8832      2.00000
      4      -0.6721      2.00000
      5       3.4673      2.00000
      6       4.3647      2.00000
      7       4.6445      2.00000
      8       4.9989      2.00000
      9       5.1929      2.00000
     10       6.1060      2.04978
     11       6.4497      0.73591
     12       6.5928     -0.01301
     13       7.0908     -0.00002
     14       8.5307     -0.00000
     15       8.6283     -0.00000
     16      10.3499     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5819      2.00000
      2      -3.3804      2.00000
      3      -2.8560      2.00000
      4      -0.6945      2.00000
      5       2.8906      2.00000
      6       3.5980      2.00000
      7       4.6307      2.00000
      8       4.7446      2.00000
      9       4.7982      2.00000
     10       6.2115      2.05649
     11       6.5275      0.21020
     12       6.9398     -0.00141
     13       8.1152     -0.00000
     14       8.4182     -0.00000
     15       9.7465     -0.00000
     16      10.2577     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2934      2.00000
      2      -3.0781      2.00000
      3      -2.8196      2.00000
      4      -0.8528      2.00000
      5       1.9510      2.00000
      6       2.8404      2.00000
      7       3.4058      2.00000
      8       4.5809      2.00000
      9       4.7898      2.00000
     10       5.4993      2.00000
     11       6.8358     -0.01189
     12       8.2413     -0.00000
     13       9.3946     -0.00000
     14       9.5322     -0.00000
     15       9.9795     -0.00000
     16      10.3686     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8552      2.00000
      2      -2.9933      2.00000
      3      -2.5352      2.00000
      4      -1.2895      2.00000
      5       1.4478      2.00000
      6       2.2729      2.00000
      7       2.6658      2.00000
      8       3.9124      2.00000
      9       4.9476      2.00000
     10       5.2339      2.00000
     11       7.3610     -0.00000
     12       8.6123     -0.00000
     13       9.6315     -0.00000
     14       9.8062     -0.00000
     15      10.1448     -0.00000
     16      10.9992     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3621      2.00000
      2      -3.3621      2.00000
      3      -1.9170      2.00000
      4      -1.9170      2.00000
      5       1.5773      2.00000
      6       1.5773      2.00000
      7       3.0908      2.00000
      8       3.0908      2.00000
      9       5.1632      2.00000
     10       5.1632      2.00000
     11       7.9704     -0.00000
     12       7.9704     -0.00000
     13       9.6401     -0.00000
     14       9.6401     -0.00000
     15      10.8149     -0.00000
     16      10.8149     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0953      2.00000
      2      -3.8514      2.00000
      3      -2.0734      2.00000
      4       0.0598      2.00000
      5       3.3713      2.00000
      6       3.8602      2.00000
      7       4.2573      2.00000
      8       4.7857      2.00000
      9       4.8905      2.00000
     10       5.5696      2.00000
     11       6.5786      0.01869
     12       7.6289     -0.00000
     13       7.7339     -0.00000
     14       8.9469     -0.00000
     15       9.6071     -0.00000
     16      10.5551     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9885      2.00000
      2      -3.7406      2.00000
      3      -2.1231      2.00000
      4      -0.0998      2.00000
      5       2.7001      2.00000
      6       3.5787      2.00000
      7       4.2489      2.00000
      8       4.9203      2.00000
      9       5.0713      2.00000
     10       6.1262      2.05883
     11       6.5328      0.18430
     12       6.7365     -0.04687
     13       8.4127     -0.00000
     14       9.1835     -0.00000
     15       9.5683     -0.00000
     16      10.7070     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6741      2.00000
      2      -3.4147      2.00000
      3      -2.3459      2.00000
      4      -0.6060      2.00000
      5       2.0338      2.00000
      6       3.2322      2.00000
      7       4.3110      2.00000
      8       4.3675      2.00000
      9       5.1358      2.00000
     10       6.1203      2.05630
     11       6.3951      1.19337
     12       7.4377     -0.00000
     13       8.6241     -0.00000
     14       9.0975     -0.00000
     15      10.1168     -0.00000
     16      10.4869     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1731      2.00000
      2      -2.9870      2.00000
      3      -2.7398      2.00000
      4      -1.3549      2.00000
      5       1.9000      2.00000
      6       3.2005      2.00000
      7       3.4333      2.00000
      8       4.4932      2.00000
      9       5.1472      2.00000
     10       5.4244      2.00000
     11       6.8731     -0.00596
     12       7.9955     -0.00000
     13       8.5176     -0.00000
     14       9.4875     -0.00000
     15       9.7543     -0.00000
     16      10.4857     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5388      2.00000
      2      -3.5388      2.00000
      3      -2.1483      2.00000
      4      -2.1483      2.00000
      5       2.3409      2.00000
      6       2.3409      2.00000
      7       4.0033      2.00000
      8       4.0033      2.00000
      9       5.1981      2.00000
     10       5.1981      2.00000
     11       7.4467     -0.00000
     12       7.4467     -0.00000
     13       9.0843     -0.00000
     14       9.0843     -0.00000
     15      10.1226     -0.00000
     16      10.1226     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3876      2.00000
      2      -4.0881      2.00000
      3      -1.2643      2.00000
      4       0.6248      2.00000
      5       3.2484      2.00000
      6       3.5068      2.00000
      7       3.7825      2.00000
      8       4.5070      2.00000
      9       4.9602      2.00000
     10       5.0947      2.00000
     11       6.8833     -0.00486
     12       8.4446     -0.00000
     13       8.5279     -0.00000
     14       8.7709     -0.00000
     15      10.0478     -0.00000
     16      10.5106     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2770      2.00000
      2      -3.9748      2.00000
      3      -1.4602      2.00000
      4       0.2905      2.00000
      5       2.8188      2.00000
      6       3.6858      2.00000
      7       4.1224      2.00000
      8       4.2186      2.00000
      9       5.1932      2.00000
     10       5.7129      2.00001
     11       6.8345     -0.01216
     12       7.4177     -0.00000
     13       8.6854     -0.00000
     14       9.3441     -0.00000
     15       9.7583     -0.00000
     16      10.3308     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9487      2.00000
      2      -3.6394      2.00000
      3      -2.0391      2.00000
      4      -0.4933      2.00000
      5       2.5589      2.00000
      6       3.9708      2.00000
      7       4.1716      2.00000
      8       4.7151      2.00000
      9       5.3736      2.00000
     10       5.9300      2.00301
     11       6.7201     -0.05439
     12       6.8686     -0.00651
     13       8.6427     -0.00000
     14       8.7879     -0.00000
     15       9.2299     -0.00000
     16      10.5005     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4154      2.00000
      2      -3.1356      2.00000
      3      -2.8040      2.00000
      4      -1.4261      2.00000
      5       2.7913      2.00000
      6       4.2915      2.00000
      7       4.3937      2.00000
      8       4.6194      2.00000
      9       5.3164      2.00000
     10       5.8188      2.00019
     11       6.4468      0.75951
     12       7.2970     -0.00000
     13       7.7932     -0.00000
     14       8.5378     -0.00000
     15       8.7799     -0.00000
     16       9.9174     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7085      2.00000
      2      -3.7085      2.00000
      3      -2.3131      2.00000
      4      -2.3131      2.00000
      5       3.4332      2.00000
      6       3.4332      2.00000
      7       4.7945      2.00000
      8       4.7945      2.00000
      9       5.4801      2.00000
     10       5.4801      2.00000
     11       6.7575     -0.03736
     12       6.7575     -0.03736
     13       8.0465     -0.00000
     14       8.0465     -0.00000
     15       9.1698     -0.00000
     16       9.1698     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.821 -67.395   0.027  -0.018  -0.000   0.043  -0.029  -0.000
-67.395 116.487  -0.044   0.030   0.000  -0.071   0.047   0.000
  0.027  -0.044   9.193   0.001  -0.000  14.641   0.002  -0.000
 -0.018   0.030   0.001   9.197  -0.000   0.002  14.646  -0.000
 -0.000   0.000  -0.000  -0.000   9.195  -0.000  -0.000  14.643
  0.043  -0.071  14.641   0.002  -0.000  23.326   0.003  -0.000
 -0.029   0.047   0.002  14.646  -0.000   0.003  23.334  -0.000
 -0.000   0.000  -0.000  -0.000  14.643  -0.000  -0.000  23.329
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.006   0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.085   0.063   0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.085   0.043   2.633  -0.074   0.000  -0.641   0.015   0.000   0.000   0.001  -0.031  -0.000  -0.006
  0.063  -0.030  -0.074   2.517  -0.000   0.015  -0.627   0.000   0.000   0.056  -0.121   0.000   0.006
  0.000  -0.000   0.000   0.000   2.663   0.000   0.000  -0.671   0.099   0.000   0.000   0.014   0.000
  0.011  -0.011  -0.641   0.015  -0.000   0.188  -0.003   0.000   0.000   0.000   0.006   0.000   0.002
 -0.010   0.008   0.015  -0.627   0.000  -0.003   0.184  -0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.671   0.000   0.000   0.201  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.099  -0.000  -0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.001   0.056   0.000   0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.121   0.000   0.006   0.030  -0.000  -0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.014   0.000   0.000  -0.003   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.006   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1094: real time    0.1094
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.48049    -7.48049    -7.48049
  Ewald    -192.67420  -208.47678  -234.51781    -0.00000    -0.50506    -0.00000
  Hartree    18.83604    13.68390    -1.32038    -0.00000     0.74357    -0.00000
  E(xc)     -79.78305   -79.81880   -80.05114    -0.00000     0.00967     0.00000
  Local    -134.60287  -114.77140   -73.59366    -0.00000    -1.04818     0.00000
  n-local   331.17360   331.04120   331.58873     0.38912     0.10486    -0.55182
  augment   -68.56863   -68.76887   -68.89181     0.00000    -0.15158    -0.00000
  Kinetic   133.11363   134.53876   134.28730     0.72923     0.81876    -0.34945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01403    -0.05249     0.02073     0.00000    -0.02795     0.00000
  in kB       0.17630    -0.65967     0.26056     0.00000    -0.35128     0.00000
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.48
      direct lattice vectors                 reciprocal lattice vectors
     4.401421617  0.000000000  0.000000000     0.227199320  0.000000000  0.000000000
     0.000000000  4.530984140 -0.043112679     0.000000000  0.220288449 -0.043526178
     0.000000000  1.260643594  6.380188620     0.000000000  0.001488549  0.156441060

  length of vectors
     4.401421617  4.531189246  6.503539736     0.227199320  0.224547387  0.156448142


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.498E-13 0.866E+01 -.212E+02   0.361E-14 -.123E+02 0.237E+02   0.000E+00 0.368E+01 -.251E+01   -.168E-14 0.324E-04 -.748E-04
   -.383E-13 -.393E+01 -.237E+02   0.156E-14 0.690E+01 0.286E+02   0.000E+00 -.297E+01 -.490E+01   0.296E-14 -.103E-03 -.808E-04
   -.514E-13 0.393E+01 0.237E+02   -.442E-14 -.690E+01 -.286E+02   0.000E+00 0.297E+01 0.490E+01   -.288E-14 0.103E-03 0.808E-04
   -.335E-13 -.866E+01 0.212E+02   -.676E-15 0.123E+02 -.237E+02   0.000E+00 -.368E+01 0.251E+01   0.156E-14 -.324E-04 0.748E-04
 -----------------------------------------------------------------------------------------------
   -.173E-12 0.344E-05 0.190E-04   0.668E-16 0.000E+00 -.711E-14   0.000E+00 0.888E-15 -.444E-15   -.352E-16 0.389E-10 -.382E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30107      3.84391      4.33239         0.000000      0.037388     -0.024077
      1.10036      1.25477      4.85426         0.000000      0.005627     -0.003053
      3.30107      4.53685      1.48282         0.000000     -0.005627      0.003053
      1.10036      1.94772      2.00468         0.000000     -0.037388      0.024077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11038675 eV

  energy  without entropy=      -16.11475540  energy(sigma->0) =      -16.11184297
 
 d Force = 0.9064838E-04[ 0.919E-04, 0.894E-04]  d Energy = 0.1433335E-03-0.527E-04
 d Force =-0.7321152E-01[-0.733E-01,-0.731E-01]  d Ewald  =-0.1642787E+00 0.911E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000143  1 .order   -0.000142   -0.000144   -0.000140
  (g-gl).g = 0.209E-03      g.g   = 0.265E-03  gl.gl    = 0.786E-03
 g(Force)  = 0.189E-03   g(Stress)= 0.759E-04 ortho     = 0.414E-05
 gamma     =   0.26636
 trial     =   0.54035
 opt step  =   2.16140  (harmonic =  20.48951) maximal distance =0.00311036
 next E    =   -16.112971   (d E  =  -0.00273)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0040
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    3.8829: real time    3.9489


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0044: real time    0.0120
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8444: real time    0.8456
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8604: real time    0.8692

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.5054535E-03  (-0.2176907E-02)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2046751 magnetization 

 Broyden mixing:
  rms(total) = 0.58887E-02    rms(broyden)= 0.58884E-02
  rms(prec ) = 0.11390E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.47119514
  Ewald energy   TEWEN  =      -635.17551769
  -Hartree energ DENC   =       -31.37722379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88104511
  PAW double counting   =      1128.12893546     -912.49733354
  entropy T*S    EENTRO =         0.00424665
  eigenvalues    EBANDS =        26.35545745
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11089216 eV

  energy without entropy =      -16.11513881  energy(sigma->0) =      -16.11230771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9514: real time    0.9533
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9652: real time    0.9789

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.4081396E-04  (-0.6457037E-04)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2049207 magnetization 

 Broyden mixing:
  rms(total) = 0.36821E-02    rms(broyden)= 0.36821E-02
  rms(prec ) = 0.70405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3534
  1.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.47119514
  Ewald energy   TEWEN  =      -635.17551769
  -Hartree energ DENC   =       -31.40738756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88345567
  PAW double counting   =      1128.67674679     -913.04553727
  entropy T*S    EENTRO =         0.00425324
  eigenvalues    EBANDS =        26.38845840
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11085134 eV

  energy without entropy =      -16.11510459  energy(sigma->0) =      -16.11226909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9286: real time    0.9297
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9524

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.5363170E-04  (-0.8884632E-05)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2041938 magnetization 

 Broyden mixing:
  rms(total) = 0.79051E-03    rms(broyden)= 0.79051E-03
  rms(prec ) = 0.14236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6349
  0.9263  2.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.47119514
  Ewald energy   TEWEN  =      -635.17551769
  -Hartree energ DENC   =       -31.44365335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88726840
  PAW double counting   =      1127.40795264     -911.77720050
  entropy T*S    EENTRO =         0.00425901
  eigenvalues    EBANDS =        26.42904216
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11079771 eV

  energy without entropy =      -16.11505672  energy(sigma->0) =      -16.11221738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5992: real time    0.6010
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6131: real time    0.6267

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.8903884E-06  (-0.7000869E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2040292 magnetization 

 Broyden mixing:
  rms(total) = 0.46126E-03    rms(broyden)= 0.46126E-03
  rms(prec ) = 0.57454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6699
  1.0376  2.3358  1.6364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.47119514
  Ewald energy   TEWEN  =      -635.17551769
  -Hartree energ DENC   =       -31.45011778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88814595
  PAW double counting   =      1127.41775322     -911.78664792
  entropy T*S    EENTRO =         0.00426046
  eigenvalues    EBANDS =        26.43603044
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11079682 eV

  energy without entropy =      -16.11505728  energy(sigma->0) =      -16.11221697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5852: real time    0.5864
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5897: real time    0.6011

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1987781E-06  (-0.1070171E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2040292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.47119514
  Ewald energy   TEWEN  =      -635.17551769
  -Hartree energ DENC   =       -31.44941123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88822950
  PAW double counting   =      1127.75763669     -912.12602739
  entropy T*S    EENTRO =         0.00426052
  eigenvalues    EBANDS =        26.43490318
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11079702 eV

  energy without entropy =      -16.11505754  energy(sigma->0) =      -16.11221719


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4393       2 -86.5562       3 -86.5562       4 -86.4393
 
 
 
 E-fermi :   6.4049     XC(G=0):  -9.3013     alpha+bet :-11.2191


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7982      2.00000
      2      -3.4296      2.00000
      3      -0.8323      2.00000
      4       0.0502      2.00000
      5       2.2002      2.00000
      6       3.0248      2.00000
      7       3.6823      2.00000
      8       4.2584      2.00000
      9       5.0391      2.00000
     10       6.3379      1.53308
     11       8.4945     -0.00000
     12       9.1578     -0.00000
     13       9.2496     -0.00000
     14       9.3068     -0.00000
     15       9.5399     -0.00000
     16       9.9766     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6847      2.00000
      2      -3.3204      2.00000
      3      -1.2284      2.00000
      4      -0.0070      2.00000
      5       2.0781      2.00000
      6       3.1819      2.00000
      7       3.7139      2.00000
      8       4.4998      2.00000
      9       5.1317      2.00000
     10       5.9223      2.00339
     11       8.5503     -0.00000
     12       8.9284     -0.00000
     13       9.1993     -0.00000
     14       9.4419     -0.00000
     15       9.4481     -0.00000
     16       9.7730     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3467      2.00000
      2      -2.9990      2.00000
      3      -2.1154      2.00000
      4      -0.3246      2.00000
      5       1.9657      2.00000
      6       3.5257      2.00000
      7       3.9698      2.00000
      8       4.9959      2.00000
      9       5.1058      2.00000
     10       5.3642      2.00000
     11       7.7503     -0.00000
     12       7.9340     -0.00000
     13       9.0731     -0.00000
     14       9.1561     -0.00000
     15       9.7676     -0.00000
     16       9.8834     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7921      2.00000
      2      -3.1291      2.00000
      3      -2.4564      2.00000
      4      -0.9924      2.00000
      5       2.2456      2.00000
      6       3.5753      2.00000
      7       4.5070      2.00000
      8       4.5474      2.00000
      9       5.4949      2.00000
     10       5.5896      2.00000
     11       6.8517     -0.00699
     12       7.1430     -0.00000
     13       8.2785     -0.00000
     14       8.3490     -0.00000
     15       9.8919     -0.00000
     16       9.9762     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0390      2.00000
      2      -4.0390      2.00000
      3      -1.7692      2.00000
      4      -1.7692      2.00000
      5       2.8688      2.00000
      6       2.8688      2.00000
      7       5.0146      2.00000
      8       5.0147      2.00000
      9       5.2772      2.00000
     10       5.2772      2.00000
     11       6.9113     -0.00200
     12       6.9113     -0.00200
     13       7.7712     -0.00000
     14       7.7712     -0.00000
     15      10.0035     -0.00000
     16      10.0035     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6986      2.00000
      2      -3.3541      2.00000
      3      -1.2181      2.00000
      4       0.0118      2.00000
      5       2.0287      2.00000
      6       3.1429      2.00000
      7       3.7746      2.00000
      8       4.7946      2.00000
      9       5.1367      2.00000
     10       6.1134      2.05903
     11       8.3638     -0.00000
     12       8.7695     -0.00000
     13       8.8884     -0.00000
     14       9.1182     -0.00000
     15       9.6192     -0.00000
     16       9.8163     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5861      2.00000
      2      -3.2459      2.00000
      3      -1.4700      2.00000
      4      -0.0996      2.00000
      5       1.9999      2.00000
      6       2.8949      2.00000
      7       4.2092      2.00000
      8       4.3875      2.00000
      9       5.6984      2.00001
     10       5.8123      2.00023
     11       7.5669     -0.00000
     12       8.6141     -0.00000
     13       8.9167     -0.00000
     14       9.5266     -0.00000
     15       9.6139     -0.00000
     16       9.9508     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2512      2.00000
      2      -2.9280      2.00000
      3      -2.1729      2.00000
      4      -0.4236      2.00000
      5       2.0590      2.00000
      6       2.7483      2.00000
      7       4.1798      2.00000
      8       4.7190      2.00000
      9       5.3156      2.00000
     10       5.7712      2.00007
     11       6.9736     -0.00044
     12       8.2047     -0.00000
     13       8.5550     -0.00000
     14       9.4588     -0.00000
     15       9.8433     -0.00000
     16      10.3845     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7041      2.00000
      2      -3.0925      2.00000
      3      -2.4003      2.00000
      4      -1.0121      2.00000
      5       2.3301      2.00000
      6       3.0062      2.00000
      7       3.9238      2.00000
      8       4.5292      2.00000
      9       4.8697      2.00000
     10       5.6724      2.00000
     11       6.9788     -0.00038
     12       8.0456     -0.00000
     13       8.2623     -0.00000
     14       8.9866     -0.00000
     15       9.8212     -0.00000
     16      10.1307     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9672      2.00000
      2      -3.9672      2.00000
      3      -1.7350      2.00000
      4      -1.7350      2.00000
      5       2.8745      2.00000
      6       2.8746      2.00000
      7       3.9052      2.00000
      8       3.9052      2.00000
      9       5.2553      2.00000
     10       5.2553      2.00000
     11       7.4326     -0.00000
     12       7.4326     -0.00000
     13       8.6476     -0.00000
     14       8.6476     -0.00000
     15       9.7925     -0.00000
     16       9.7925     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4092      2.00000
      2      -3.1526      2.00000
      3      -2.0087      2.00000
      4      -0.3217      2.00000
      5       1.9940      2.00000
      6       3.4864      2.00000
      7       4.1602      2.00000
      8       5.3988      2.00000
      9       5.4289      2.00000
     10       5.7666      2.00006
     11       7.5957     -0.00000
     12       7.7616     -0.00000
     13       8.3643     -0.00000
     14       9.0529     -0.00000
     15       9.1839     -0.00000
     16       9.8004     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2997      2.00000
      2      -3.0474      2.00000
      3      -2.0844      2.00000
      4      -0.4120      2.00000
      5       2.0775      2.00000
      6       2.7283      2.00000
      7       4.3574      2.00000
      8       5.0763      2.00000
      9       5.3658      2.00000
     10       6.0466      2.02953
     11       6.9283     -0.00135
     12       7.9956     -0.00000
     13       8.2749     -0.00000
     14       9.1782     -0.00000
     15       9.5605     -0.00000
     16      10.3214     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9759      2.00000
      2      -2.7390      2.00000
      3      -2.4032      2.00000
      4      -0.6762      2.00000
      5       2.1614      2.00000
      6       2.3413      2.00000
      7       3.6039      2.00000
      8       4.4311      2.00000
      9       5.0125      2.00000
     10       6.0624      2.03603
     11       7.0424     -0.00006
     12       7.7707     -0.00000
     13       8.4903     -0.00000
     14       9.5188     -0.00000
     15      10.4857     -0.00000
     16      10.9069     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4541      2.00000
      2      -3.0275      2.00000
      3      -2.2543      2.00000
      4      -1.0911      2.00000
      5       2.0736      2.00000
      6       2.6647      2.00000
      7       3.3237      2.00000
      8       3.6967      2.00000
      9       4.2173      2.00000
     10       5.2210      2.00000
     11       7.8270     -0.00000
     12       8.1239     -0.00000
     13       8.7463     -0.00000
     14       9.8075     -0.00000
     15      10.2889     -0.00000
     16      11.2012     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7739      2.00000
      2      -3.7739      2.00000
      3      -1.6602      2.00000
      4      -1.6602      2.00000
      5       2.4286      2.00000
      6       2.4286      2.00000
      7       3.3819      2.00000
      8       3.3819      2.00000
      9       4.3404      2.00000
     10       4.3404      2.00000
     11       8.2843     -0.00000
     12       8.2843     -0.00000
     13       9.1932     -0.00000
     14       9.1932     -0.00000
     15      10.7017     -0.00000
     16      10.7017     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9793      2.00000
      2      -3.1169      2.00000
      3      -2.5643      2.00000
      4      -0.8627      2.00000
      5       2.3290      2.00000
      6       3.9989      2.00000
      7       4.5367      2.00000
      8       4.7795      2.00000
      9       5.6311      2.00000
     10       6.5465      0.07452
     11       6.7583     -0.03143
     12       6.8776     -0.00417
     13       8.2658     -0.00000
     14       8.3740     -0.00000
     15       8.5421     -0.00000
     16       9.7582     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8758      2.00000
      2      -3.0403      2.00000
      3      -2.5329      2.00000
      4      -0.8715      2.00000
      5       2.4330      2.00000
      6       2.9284      2.00000
      7       4.4872      2.00000
      8       4.5327      2.00000
      9       5.1782      2.00000
     10       6.1122      2.05849
     11       6.8725     -0.00463
     12       7.8420     -0.00000
     13       8.1674     -0.00000
     14       8.4904     -0.00000
     15       9.4593     -0.00000
     16      10.1109     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5733      2.00000
      2      -2.9056      2.00000
      3      -2.4227      2.00000
      4      -0.9552      2.00000
      5       1.9921      2.00000
      6       2.7210      2.00000
      7       3.3178      2.00000
      8       3.8214      2.00000
      9       4.4739      2.00000
     10       5.5153      2.00000
     11       7.3689     -0.00000
     12       7.9895     -0.00000
     13       8.8386     -0.00000
     14       9.8144     -0.00000
     15      10.1310     -0.00000
     16      11.2351     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1027      2.00000
      2      -3.0590      2.00000
      3      -2.0907      2.00000
      4      -1.1995      2.00000
      5       1.6132      2.00000
      6       2.4169      2.00000
      7       2.9707      2.00000
      8       3.3696      2.00000
      9       3.8946      2.00000
     10       4.6741      2.00000
     11       7.2195     -0.00000
     12       8.2114     -0.00000
     13       9.4952     -0.00000
     14      11.0260     -0.00000
     15      11.2614     -0.00000
     16      11.6039     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5408      2.00000
      2      -3.5408      2.00000
      3      -1.6123      2.00000
      4      -1.6123      2.00000
      5       1.7834      2.00000
      6       1.7834      2.00000
      7       3.1816      2.00000
      8       3.1816      2.00000
      9       3.9929      2.00000
     10       3.9929      2.00000
     11       7.5680     -0.00000
     12       7.5680     -0.00000
     13      10.6777     -0.00000
     14      10.6777     -0.00000
     15      11.7514     -0.00000
     16      11.7514     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6779      2.00000
      2      -3.4563      2.00000
      3      -2.4746      2.00000
      4      -1.1640      2.00000
      5       2.6309      2.00000
      6       4.0563      2.00000
      7       4.3665      2.00000
      8       5.3973      2.00000
      9       5.5036      2.00000
     10       5.7633      2.00006
     11       6.7261     -0.04554
     12       7.5998     -0.00000
     13       7.6895     -0.00000
     14       7.9359     -0.00000
     15       8.3689     -0.00000
     16       9.7415     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5798      2.00000
      2      -3.3844      2.00000
      3      -2.4210      2.00000
      4      -1.1347      2.00000
      5       2.7263      2.00000
      6       3.2143      2.00000
      7       4.0913      2.00000
      8       4.1530      2.00000
      9       5.2581      2.00000
     10       6.2711      1.89695
     11       6.8765     -0.00426
     12       7.5605     -0.00000
     13       7.9815     -0.00000
     14       8.8028     -0.00000
     15       9.4433     -0.00000
     16       9.6941     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2975      2.00000
      2      -3.2190      2.00000
      3      -2.2742      2.00000
      4      -1.1052      2.00000
      5       2.0638      2.00000
      6       2.8092      2.00000
      7       3.1377      2.00000
      8       3.9384      2.00000
      9       4.0640      2.00000
     10       5.0943      2.00000
     11       7.3947     -0.00000
     12       8.6694     -0.00000
     13       8.7762     -0.00000
     14       9.2705     -0.00000
     15      10.7575     -0.00000
     16      10.9165     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8759      2.00000
      2      -3.1626      2.00000
      3      -2.0163      2.00000
      4      -1.2383      2.00000
      5       1.4814      2.00000
      6       2.0727      2.00000
      7       3.0220      2.00000
      8       3.5336      2.00000
      9       3.5487      2.00000
     10       4.5085      2.00000
     11       7.0296     -0.00009
     12       7.8827     -0.00000
     13      10.5578     -0.00000
     14      10.6805     -0.00000
     15      11.5657     -0.00000
     16      11.9492      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4265      2.00000
      2      -3.4265      2.00000
      3      -1.6096      2.00000
      4      -1.6096      2.00000
      5       1.5578      2.00000
      6       1.5578      2.00000
      7       2.9640      2.00000
      8       2.9640      2.00000
      9       4.0639      2.00000
     10       4.0639      2.00000
     11       7.2312     -0.00000
     12       7.2312     -0.00000
     13      11.5092     -0.00000
     14      11.5092     -0.00000
     15      11.7677     -0.00000
     16      11.7677     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7088      2.00000
      2      -3.7069      2.00000
      3      -0.8581      2.00000
      4       0.3725      2.00000
      5       2.4848      2.00000
      6       3.1239      2.00000
      7       3.4686      2.00000
      8       4.4290      2.00000
      9       4.8171      2.00000
     10       6.2708      1.89810
     11       8.0012     -0.00000
     12       8.3091     -0.00000
     13       8.9970     -0.00000
     14       9.5335     -0.00000
     15       9.9996     -0.00000
     16      10.2217     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5958      2.00000
      2      -3.5960      2.00000
      3      -1.2191      2.00000
      4       0.2015      2.00000
      5       2.3814      2.00000
      6       3.2856      2.00000
      7       3.5291      2.00000
      8       4.5774      2.00000
      9       5.0058      2.00000
     10       6.0855      2.04645
     11       8.0283     -0.00000
     12       8.4170     -0.00000
     13       8.8076     -0.00000
     14       9.2263     -0.00000
     15       9.6420     -0.00000
     16      10.0288     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2593      2.00000
      2      -3.2684      2.00000
      3      -2.0649      2.00000
      4      -0.3421      2.00000
      5       2.3606      2.00000
      6       3.6572      2.00000
      7       3.8265      2.00000
      8       4.8657      2.00000
      9       5.3673      2.00000
     10       5.5845      2.00000
     11       7.6540     -0.00000
     12       7.9086     -0.00000
     13       8.3238     -0.00000
     14       8.7856     -0.00000
     15       9.6234     -0.00000
     16       9.7860     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7078      2.00000
      2      -3.0782      2.00000
      3      -2.6916      2.00000
      4      -1.1553      2.00000
      5       2.7032      2.00000
      6       3.8959      2.00000
      7       4.3513      2.00000
      8       4.7529      2.00000
      9       5.3883      2.00000
     10       5.7784      2.00009
     11       6.7735     -0.02567
     12       7.0491     -0.00005
     13       8.1768     -0.00000
     14       8.6858     -0.00000
     15       8.8309     -0.00000
     16       9.4021     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9613      2.00000
      2      -3.9613      2.00000
      3      -1.9931      2.00000
      4      -1.9931      2.00000
      5       3.3214      2.00000
      6       3.3214      2.00000
      7       4.9341      2.00000
      8       4.9341      2.00000
      9       5.3964      2.00000
     10       5.3964      2.00000
     11       6.6856     -0.06328
     12       6.6856     -0.06328
     13       8.0994     -0.00000
     14       8.0994     -0.00000
     15       9.0834     -0.00000
     16       9.0834     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6342      2.00000
      2      -3.5623      2.00000
      3      -1.1629      2.00000
      4       0.1618      2.00000
      5       2.1455      2.00000
      6       3.2182      2.00000
      7       3.5949      2.00000
      8       4.7614      2.00000
      9       4.9594      2.00000
     10       6.4554      0.58676
     11       8.1020     -0.00000
     12       8.5546     -0.00000
     13       9.1533     -0.00000
     14       9.2032     -0.00000
     15       9.5910     -0.00000
     16       9.6069     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5221      2.00000
      2      -3.4522      2.00000
      3      -1.4303      2.00000
      4       0.0462      2.00000
      5       2.1698      2.00000
      6       2.8058      2.00000
      7       3.9208      2.00000
      8       4.4535      2.00000
      9       5.7418      2.00003
     10       6.1536      2.07063
     11       7.6741     -0.00000
     12       8.2188     -0.00000
     13       8.8494     -0.00000
     14       9.3415     -0.00000
     15       9.6399     -0.00000
     16      10.0325     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1888      2.00000
      2      -3.1278      2.00000
      3      -2.1358      2.00000
      4      -0.3751      2.00000
      5       2.3140      2.00000
      6       2.6618      2.00000
      7       3.8037      2.00000
      8       5.1024      2.00000
      9       5.3992      2.00000
     10       5.9314      2.00411
     11       6.9246     -0.00147
     12       8.0769     -0.00000
     13       8.5467     -0.00000
     14       9.0847     -0.00000
     15       9.9620     -0.00000
     16      10.4375     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6447      2.00000
      2      -3.0556      2.00000
      3      -2.5736      2.00000
      4      -1.0910      2.00000
      5       2.6637      2.00000
      6       2.9279      2.00000
      7       4.0250      2.00000
      8       4.6515      2.00000
      9       4.9033      2.00000
     10       5.5005      2.00000
     11       6.7550     -0.03278
     12       8.1848     -0.00000
     13       8.4169     -0.00000
     14       8.9616     -0.00000
     15       9.8540     -0.00000
     16      10.1403     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9138      2.00000
      2      -3.9138      2.00000
      3      -1.8835      2.00000
      4      -1.8835      2.00000
      5       3.1005      2.00000
      6       3.1005      2.00000
      7       4.0774      2.00000
      8       4.0774      2.00000
      9       4.9798      2.00000
     10       4.9798      2.00000
     11       7.2907     -0.00000
     12       7.2907     -0.00000
     13       9.2280     -0.00000
     14       9.2280     -0.00000
     15       9.4962     -0.00000
     16       9.4962     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3685      2.00000
      2      -3.2894      2.00000
      3      -1.9155      2.00000
      4      -0.3613      2.00000
      5       1.9972      2.00000
      6       3.5399      2.00000
      7       4.0748      2.00000
      8       5.2633      2.00000
      9       5.3747      2.00000
     10       6.3889      1.13441
     11       7.7232     -0.00000
     12       7.9960     -0.00000
     13       8.0227     -0.00000
     14       8.8549     -0.00000
     15       8.9466     -0.00000
     16      10.0603     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2596      2.00000
      2      -3.1819      2.00000
      3      -2.0112      2.00000
      4      -0.4103      2.00000
      5       2.0951      2.00000
      6       2.6533      2.00000
      7       4.1099      2.00000
      8       5.2037      2.00000
      9       5.9053      2.00234
     10       6.1721      2.06967
     11       6.7940     -0.01897
     12       7.8498     -0.00000
     13       8.2609     -0.00000
     14       9.4019     -0.00000
     15       9.5578     -0.00000
     16      10.1799     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9374      2.00000
      2      -2.8660      2.00000
      3      -2.3655      2.00000
      4      -0.6187      2.00000
      5       2.0080      2.00000
      6       2.4139      2.00000
      7       3.3216      2.00000
      8       4.8057      2.00000
      9       5.2563      2.00000
     10       5.8442      2.00054
     11       6.9421     -0.00097
     12       8.2984     -0.00000
     13       8.6021     -0.00000
     14       9.7670     -0.00000
     15      10.2692     -0.00000
     16      10.5988     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4189      2.00000
      2      -3.0036      2.00000
      3      -2.3592      2.00000
      4      -1.0804      2.00000
      5       1.9853      2.00000
      6       2.7050      2.00000
      7       3.1972      2.00000
      8       3.8149      2.00000
      9       4.3890      2.00000
     10       4.9744      2.00000
     11       7.9449     -0.00000
     12       8.6919     -0.00000
     13       9.4952     -0.00000
     14       9.7171     -0.00000
     15      10.2023     -0.00000
     16      10.8433     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7442      2.00000
      2      -3.7442      2.00000
      3      -1.7241      2.00000
      4      -1.7241      2.00000
      5       2.4128      2.00000
      6       2.4128      2.00000
      7       3.4984      2.00000
      8       3.4984      2.00000
      9       4.1726      2.00000
     10       4.1726      2.00000
     11       8.7890     -0.00000
     12       8.7890     -0.00000
     13       9.4422     -0.00000
     14       9.4422     -0.00000
     15      10.6720     -0.00000
     16      10.6720     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9519      2.00000
      2      -3.1026      2.00000
      3      -2.6083      2.00000
      4      -0.9532      2.00000
      5       2.2351      2.00000
      6       4.0414      2.00000
      7       4.6999      2.00000
      8       5.3504      2.00000
      9       5.5523      2.00000
     10       6.4899      0.34737
     11       6.7928     -0.01934
     12       6.9768     -0.00040
     13       7.8005     -0.00000
     14       8.2068     -0.00000
     15       8.2413     -0.00000
     16      10.4293     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8489      2.00000
      2      -3.0107      2.00000
      3      -2.5970      2.00000
      4      -0.9383      2.00000
      5       2.3136      2.00000
      6       2.9022      2.00000
      7       4.3970      2.00000
      8       5.1393      2.00000
      9       5.5072      2.00000
     10       6.0820      2.04482
     11       6.5400      0.09785
     12       7.4653     -0.00000
     13       8.3996     -0.00000
     14       8.6093     -0.00000
     15       9.3509     -0.00000
     16      10.4023     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5484      2.00000
      2      -2.8341      2.00000
      3      -2.5391      2.00000
      4      -0.9573      2.00000
      5       1.8632      2.00000
      6       2.5302      2.00000
      7       3.3998      2.00000
      8       3.8764      2.00000
      9       4.8641      2.00000
     10       5.4002      2.00000
     11       7.6099     -0.00000
     12       8.0521     -0.00000
     13       9.4552     -0.00000
     14       9.7429     -0.00000
     15      10.0903     -0.00000
     16      10.6596     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0811      2.00000
      2      -3.0280      2.00000
      3      -2.1591      2.00000
      4      -1.1674      2.00000
      5       1.4665      2.00000
      6       2.3111      2.00000
      7       2.8907      2.00000
      8       3.4422      2.00000
      9       3.8744      2.00000
     10       4.7582      2.00000
     11       7.9654     -0.00000
     12       9.0747     -0.00000
     13       9.6410     -0.00000
     14      10.2471     -0.00000
     15      10.9025     -0.00000
     16      11.3567     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5222      2.00000
      2      -3.5222      2.00000
      3      -1.6239      2.00000
      4      -1.6239      2.00000
      5       1.7000      2.00000
      6       1.7000      2.00000
      7       3.0469      2.00000
      8       3.0469      2.00000
      9       4.0719      2.00000
     10       4.0719      2.00000
     11       8.5061     -0.00000
     12       8.5061     -0.00000
     13      10.4609     -0.00000
     14      10.4609     -0.00000
     15      11.1394     -0.00000
     16      11.1394     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6059      2.00000
      2      -3.3952      2.00000
      3      -2.7781      2.00000
      4      -1.0849      2.00000
      5       2.6659      2.00000
      6       4.4528      2.00000
      7       4.6760      2.00000
      8       5.4609      2.00000
      9       5.5087      2.00000
     10       5.7455      2.00003
     11       6.4530      0.60556
     12       7.0082     -0.00017
     13       7.3752     -0.00000
     14       8.0407     -0.00000
     15       8.1890     -0.00000
     16      10.3922     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5090      2.00000
      2      -3.3244      2.00000
      3      -2.7109      2.00000
      4      -1.0624      2.00000
      5       2.6668      2.00000
      6       3.3496      2.00000
      7       4.2363      2.00000
      8       4.5718      2.00000
      9       5.1275      2.00000
     10       6.1825      2.06636
     11       6.9116     -0.00199
     12       7.1173     -0.00001
     13       7.9946     -0.00000
     14       8.6041     -0.00000
     15       9.3285     -0.00000
     16      10.2671     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2308      2.00000
      2      -3.1691      2.00000
      3      -2.5103      2.00000
      4      -1.0589      2.00000
      5       2.0082      2.00000
      6       2.6657      2.00000
      7       3.4424      2.00000
      8       3.6113      2.00000
      9       4.7383      2.00000
     10       4.9769      2.00000
     11       7.3350     -0.00000
     12       8.6869     -0.00000
     13       9.2685     -0.00000
     14       9.3604     -0.00000
     15      10.0835     -0.00000
     16      10.9473     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8186      2.00000
      2      -3.1316      2.00000
      3      -2.1526      2.00000
      4      -1.2412      2.00000
      5       1.3920      2.00000
      6       1.9427      2.00000
      7       2.8430      2.00000
      8       3.6969      2.00000
      9       3.7698      2.00000
     10       4.7058      2.00000
     11       7.4071     -0.00000
     12       8.4918     -0.00000
     13       9.9690     -0.00000
     14      10.6815     -0.00000
     15      11.0132     -0.00000
     16      11.3150     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3863      2.00000
      2      -3.3863      2.00000
      3      -1.6672      2.00000
      4      -1.6672      2.00000
      5       1.4091      2.00000
      6       1.4091      2.00000
      7       2.9618      2.00000
      8       2.9618      2.00000
      9       4.2651      2.00000
     10       4.2651      2.00000
     11       7.8146     -0.00000
     12       7.8146     -0.00000
     13      10.5583     -0.00000
     14      10.5583     -0.00000
     15      11.6214     -0.00000
     16      11.6214     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8478      2.00000
      2      -3.2340      2.00000
      3      -2.8794      2.00000
      4      -0.6266      2.00000
      5       2.9116      2.00000
      6       4.1414      2.00000
      7       4.3228      2.00000
      8       4.9929      2.00000
      9       5.4636      2.00000
     10       6.3951      1.08228
     11       6.4972      0.30302
     12       6.5944     -0.03762
     13       7.3559     -0.00000
     14       8.6621     -0.00000
     15       8.7335     -0.00000
     16      10.0954     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7456      2.00000
      2      -3.1343      2.00000
      3      -2.8522      2.00000
      4      -0.6672      2.00000
      5       2.7716      2.00000
      6       3.3082      2.00000
      7       4.3679      2.00000
      8       4.3998      2.00000
      9       4.9916      2.00000
     10       6.1686      2.07030
     11       6.8147     -0.01360
     12       7.4272     -0.00000
     13       8.0928     -0.00000
     14       8.3495     -0.00000
     15       9.2657     -0.00000
     16      10.5354     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4482      2.00000
      2      -2.9084      2.00000
      3      -2.7657      2.00000
      4      -0.8603      2.00000
      5       1.9960      2.00000
      6       3.1763      2.00000
      7       3.4434      2.00000
      8       3.5483      2.00000
      9       4.7011      2.00000
     10       5.5147      2.00000
     11       7.2248     -0.00000
     12       7.9538     -0.00000
     13       8.8432     -0.00000
     14       9.4450     -0.00000
     15      10.0238     -0.00000
     16      11.2640     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9900      2.00000
      2      -3.0325      2.00000
      3      -2.3424      2.00000
      4      -1.2646      2.00000
      5       1.5364      2.00000
      6       2.2704      2.00000
      7       3.0550      2.00000
      8       3.8740      2.00000
      9       4.2882      2.00000
     10       4.7058      2.00000
     11       7.2973     -0.00000
     12       7.9823     -0.00000
     13       9.3250     -0.00000
     14      10.5070     -0.00000
     15      10.9238     -0.00000
     16      11.2505     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4584      2.00000
      2      -3.4584      2.00000
      3      -1.7922      2.00000
      4      -1.7922      2.00000
      5       1.6238      2.00000
      6       1.6238      2.00000
      7       3.4461      2.00000
      8       3.4461      2.00000
      9       4.3490      2.00000
     10       4.3490      2.00000
     11       7.5294     -0.00000
     12       7.5294     -0.00000
     13      10.1010     -0.00000
     14      10.1010     -0.00000
     15      11.3231     -0.00000
     16      11.3231     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2795      2.00000
      2      -3.4956      2.00000
      3      -2.1202      2.00000
      4      -0.0156      2.00000
      5       2.7053      2.00000
      6       3.6258      2.00000
      7       4.0418      2.00000
      8       5.1293      2.00000
      9       5.1834      2.00000
     10       5.7041      2.00001
     11       7.2184     -0.00000
     12       7.5608     -0.00000
     13       7.6691     -0.00000
     14       8.8081     -0.00000
     15       9.5817     -0.00000
     16      10.1808     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1709      2.00000
      2      -3.3886      2.00000
      3      -2.1701      2.00000
      4      -0.1852      2.00000
      5       2.7016      2.00000
      6       2.9169      2.00000
      7       4.1775      2.00000
      8       4.8390      2.00000
      9       5.3403      2.00000
     10       5.9937      2.01329
     11       6.7938     -0.01905
     12       7.3955     -0.00000
     13       8.4321     -0.00000
     14       8.8250     -0.00000
     15       9.1673     -0.00000
     16      10.8867     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8500      2.00000
      2      -3.0754      2.00000
      3      -2.4084      2.00000
      4      -0.6474      2.00000
      5       2.1534      2.00000
      6       3.1217      2.00000
      7       3.5986      2.00000
      8       4.2625      2.00000
      9       5.1253      2.00000
     10       6.2034      2.05176
     11       6.7936     -0.01909
     12       7.6977     -0.00000
     13       8.3670     -0.00000
     14       8.6036     -0.00000
     15      10.3401     -0.00000
     16      11.0893     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3352      2.00000
      2      -2.9735      2.00000
      3      -2.5516      2.00000
      4      -1.2507      2.00000
      5       1.9594      2.00000
      6       3.1485      2.00000
      7       3.5161      2.00000
      8       3.8196      2.00000
      9       4.7163      2.00000
     10       5.3507      2.00000
     11       7.5175     -0.00000
     12       7.6513     -0.00000
     13       8.4260     -0.00000
     14       9.4843     -0.00000
     15       9.9889     -0.00000
     16      11.0666     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6718      2.00000
      2      -3.6718      2.00000
      3      -1.9221      2.00000
      4      -1.9221      2.00000
      5       2.3243      2.00000
      6       2.3243      2.00000
      7       4.0888      2.00000
      8       4.0888      2.00000
      9       4.4737      2.00000
     10       4.4737      2.00000
     11       7.7466     -0.00000
     12       7.7466     -0.00000
     13       8.9820     -0.00000
     14       8.9820     -0.00000
     15      10.4847     -0.00000
     16      10.4847     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5863      2.00000
      2      -3.6844      2.00000
      3      -1.2954      2.00000
      4       0.3658      2.00000
      5       2.5507      2.00000
      6       3.2646      2.00000
      7       3.6779      2.00000
      8       4.8773      2.00000
      9       4.8929      2.00000
     10       5.8378      2.00046
     11       7.5890     -0.00000
     12       8.2055     -0.00000
     13       8.7003     -0.00000
     14       8.7219     -0.00000
     15      10.0871     -0.00000
     16      10.3065     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4743      2.00000
      2      -3.5744      2.00000
      3      -1.5024      2.00000
      4       0.1114      2.00000
      5       2.5508      2.00000
      6       2.9583      2.00000
      7       4.1693      2.00000
      8       4.3726      2.00000
      9       5.5426      2.00000
     10       5.8286      2.00036
     11       7.3341     -0.00000
     12       7.7122     -0.00000
     13       8.5838     -0.00000
     14       9.2822     -0.00000
     15       9.5584     -0.00000
     16      10.4406     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1414      2.00000
      2      -3.2506      2.00000
      3      -2.1274      2.00000
      4      -0.4622      2.00000
      5       2.4755      2.00000
      6       2.9534      2.00000
      7       4.3691      2.00000
      8       4.7165      2.00000
      9       5.4124      2.00000
     10       5.7538      2.00004
     11       6.7899     -0.02019
     12       7.9620     -0.00000
     13       8.3945     -0.00000
     14       8.6167     -0.00000
     15       9.4476     -0.00000
     16      10.5139     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5984      2.00000
      2      -3.0341      2.00000
      3      -2.6797      2.00000
      4      -1.2109      2.00000
      5       2.6238      2.00000
      6       3.4228      2.00000
      7       4.0420      2.00000
      8       4.7939      2.00000
      9       4.9577      2.00000
     10       5.8463      2.00057
     11       6.7899     -0.02020
     12       8.1060     -0.00000
     13       8.2236     -0.00000
     14       8.3705     -0.00000
     15       8.6376     -0.00000
     16       9.9392     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8706      2.00000
      2      -3.8706      2.00000
      3      -2.0041      2.00000
      4      -2.0041      2.00000
      5       3.1976      2.00000
      6       3.1976      2.00000
      7       4.1103      2.00000
      8       4.1103      2.00000
      9       5.4959      2.00000
     10       5.4959      2.00000
     11       7.3165     -0.00000
     12       7.3165     -0.00000
     13       8.3226     -0.00000
     14       8.3226     -0.00000
     15       9.0917     -0.00000
     16       9.0917     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5180      2.00000
      2      -4.1487      2.00000
      3      -0.8687      2.00000
      4       0.7402      2.00000
      5       3.1397      2.00000
      6       3.3464      2.00000
      7       3.5485      2.00000
      8       4.4176      2.00000
      9       4.5705      2.00000
     10       5.3273      2.00000
     11       7.1963     -0.00000
     12       8.2675     -0.00000
     13       8.7042     -0.00000
     14       9.5026     -0.00000
     15      10.2741     -0.00000
     16      10.6184     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4063      2.00000
      2      -4.0349      2.00000
      3      -1.1911      2.00000
      4       0.3919      2.00000
      5       3.0797      2.00000
      6       3.3875      2.00000
      7       3.7002      2.00000
      8       4.5975      2.00000
      9       4.8113      2.00000
     10       5.5004      2.00000
     11       7.1434     -0.00000
     12       8.4305     -0.00000
     13       8.6457     -0.00000
     14       8.8420     -0.00000
     15       9.9355     -0.00000
     16      10.4266     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0739      2.00000
      2      -3.6972      2.00000
      3      -1.9708      2.00000
      4      -0.4534      2.00000
      5       3.2119      2.00000
      6       3.6630      2.00000
      7       4.0487      2.00000
      8       4.8386      2.00000
      9       5.3292      2.00000
     10       5.8406      2.00049
     11       6.8244     -0.01151
     12       7.5800     -0.00000
     13       7.8057     -0.00000
     14       8.8679     -0.00000
     15       9.6249     -0.00000
     16       9.7685     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5312      2.00000
      2      -3.1865      2.00000
      3      -2.8523      2.00000
      4      -1.4412      2.00000
      5       3.6497      2.00000
      6       4.1578      2.00000
      7       4.5109      2.00000
      8       4.9193      2.00000
      9       5.6589      2.00000
     10       5.8209      2.00029
     11       6.5589      0.03596
     12       6.7815     -0.02290
     13       7.1811     -0.00000
     14       8.5447     -0.00000
     15       8.6422     -0.00000
     16       8.9855     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8026      2.00000
      2      -3.8026      2.00000
      3      -2.3560      2.00000
      4      -2.3560      2.00000
      5       4.2362      2.00000
      6       4.2362      2.00000
      7       4.8485      2.00000
      8       4.8485      2.00000
      9       5.4877      2.00000
     10       5.4877      2.00000
     11       6.5639      0.02248
     12       6.5639      0.02248
     13       7.6381     -0.00000
     14       7.6381     -0.00000
     15       8.5142     -0.00000
     16       8.5142     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4458      2.00000
      2      -4.0127      2.00000
      3      -1.2051      2.00000
      4       0.4976      2.00000
      5       2.9043      2.00000
      6       3.4376      2.00000
      7       3.6175      2.00000
      8       4.5590      2.00000
      9       4.7228      2.00000
     10       5.7189      2.00001
     11       7.2968     -0.00000
     12       8.4636     -0.00000
     13       8.9661     -0.00000
     14       8.9748     -0.00000
     15       9.8304     -0.00000
     16      10.1381     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3351      2.00000
      2      -3.8998      2.00000
      3      -1.4316      2.00000
      4       0.2446      2.00000
      5       2.7845      2.00000
      6       3.0906      2.00000
      7       3.8784      2.00000
      8       4.4037      2.00000
      9       5.5081      2.00000
     10       5.8991      2.00203
     11       7.1896     -0.00000
     12       7.6136     -0.00000
     13       8.7789     -0.00000
     14       9.2653     -0.00000
     15       9.7899     -0.00000
     16      10.3107     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0063      2.00000
      2      -3.5653      2.00000
      3      -2.0595      2.00000
      4      -0.4548      2.00000
      5       2.6238      2.00000
      6       3.3393      2.00000
      7       3.7436      2.00000
      8       4.9963      2.00000
      9       5.7716      2.00007
     10       6.0379      2.02628
     11       6.6858     -0.06320
     12       7.1698     -0.00000
     13       8.3717     -0.00000
     14       8.9296     -0.00000
     15       9.4864     -0.00000
     16      10.3818     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4716      2.00000
      2      -3.0867      2.00000
      3      -2.8261      2.00000
      4      -1.3638      2.00000
      5       2.9320      2.00000
      6       3.7069      2.00000
      7       4.0280      2.00000
      8       4.6583      2.00000
      9       5.4434      2.00000
     10       5.6886      2.00001
     11       6.7197     -0.04853
     12       7.3537     -0.00000
     13       8.0905     -0.00000
     14       8.5303     -0.00000
     15       8.9414     -0.00000
     16      10.1949     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7603      2.00000
      2      -3.7603      2.00000
      3      -2.2460      2.00000
      4      -2.2460      2.00000
      5       3.5642      2.00000
      6       3.5642      2.00000
      7       4.2516      2.00000
      8       4.2516      2.00000
      9       5.3125      2.00000
     10       5.3125      2.00000
     11       7.2126     -0.00000
     12       7.2126     -0.00000
     13       8.0203     -0.00000
     14       8.0203     -0.00000
     15       9.4611     -0.00000
     16       9.4611     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1895      2.00000
      2      -3.7142      2.00000
      3      -1.9722      2.00000
      4      -0.1642      2.00000
      5       2.8445      2.00000
      6       3.7517      2.00000
      7       4.0513      2.00000
      8       4.8855      2.00000
      9       4.9667      2.00000
     10       6.2529      1.95801
     11       7.2439     -0.00000
     12       7.8403     -0.00000
     13       7.8662     -0.00000
     14       8.9110     -0.00000
     15       9.2357     -0.00000
     16       9.8980     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0823      2.00000
      2      -3.6039      2.00000
      3      -2.0460      2.00000
      4      -0.2546      2.00000
      5       2.6894      2.00000
      6       2.9396      2.00000
      7       3.8591      2.00000
      8       5.2049      2.00000
      9       5.6753      2.00000
     10       6.2892      1.82000
     11       6.5568      0.04186
     12       7.3511     -0.00000
     13       8.1844     -0.00000
     14       9.3037     -0.00000
     15       9.8366     -0.00000
     16       9.8981     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7658      2.00000
      2      -3.2794      2.00000
      3      -2.3335      2.00000
      4      -0.6096      2.00000
      5       2.0190      2.00000
      6       2.9157      2.00000
      7       3.4631      2.00000
      8       4.6693      2.00000
      9       5.6818      2.00000
     10       5.8866      2.00152
     11       6.9322     -0.00123
     12       7.4906     -0.00000
     13       8.6900     -0.00000
     14       9.4801     -0.00000
     15       9.9853     -0.00000
     16      10.3843     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2599      2.00000
      2      -2.9583      2.00000
      3      -2.6863      2.00000
      4      -1.2660      2.00000
      5       1.9566      2.00000
      6       3.0251      2.00000
      7       3.2621      2.00000
      8       3.8896      2.00000
      9       4.9710      2.00000
     10       5.4576      2.00000
     11       7.6703     -0.00000
     12       8.0512     -0.00000
     13       8.9569     -0.00000
     14       9.6988     -0.00000
     15       9.8252     -0.00000
     16      10.6001     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6117      2.00000
      2      -3.6117      2.00000
      3      -2.0326      2.00000
      4      -2.0326      2.00000
      5       2.4430      2.00000
      6       2.4430      2.00000
      7       3.5205      2.00000
      8       3.5205      2.00000
      9       4.9520      2.00000
     10       4.9520      2.00000
     11       8.2463     -0.00000
     12       8.2463     -0.00000
     13       9.0075     -0.00000
     14       9.0075     -0.00000
     15      10.5471     -0.00000
     16      10.5471     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7863      2.00000
      2      -3.3541      2.00000
      3      -2.7773      2.00000
      4      -0.8800      2.00000
      5       3.0192      2.00000
      6       4.2438      2.00000
      7       4.6108      2.00000
      8       5.0642      2.00000
      9       5.2783      2.00000
     10       6.6857     -0.06323
     11       6.7723     -0.02610
     12       6.8696     -0.00490
     13       7.3411     -0.00000
     14       8.1985     -0.00000
     15       8.3625     -0.00000
     16       9.6253     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6856      2.00000
      2      -3.2474      2.00000
      3      -2.7637      2.00000
      4      -0.8742      2.00000
      5       2.9696      2.00000
      6       3.0081      2.00000
      7       4.1465      2.00000
      8       5.0245      2.00000
      9       5.5664      2.00000
     10       6.1647      2.07073
     11       6.5146      0.20882
     12       7.4217     -0.00000
     13       8.2260     -0.00000
     14       8.3871     -0.00000
     15       9.5358     -0.00000
     16       9.6810     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3931      2.00000
      2      -2.9403      2.00000
      3      -2.7761      2.00000
      4      -0.9379      2.00000
      5       1.9247      2.00000
      6       2.6334      2.00000
      7       3.4423      2.00000
      8       3.9722      2.00000
      9       5.0864      2.00000
     10       5.6047      2.00000
     11       7.6799     -0.00000
     12       8.0002     -0.00000
     13       9.3000     -0.00000
     14       9.5672     -0.00000
     15       9.9690     -0.00000
     16      10.2736     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9440      2.00000
      2      -2.9905      2.00000
      3      -2.4301      2.00000
      4      -1.2541      2.00000
      5       1.4392      2.00000
      6       2.2890      2.00000
      7       2.5485      2.00000
      8       3.5414      2.00000
      9       4.5840      2.00000
     10       5.3700      2.00000
     11       8.0926     -0.00000
     12       8.9666     -0.00000
     13       9.4784     -0.00000
     14       9.9124     -0.00000
     15      10.5514     -0.00000
     16      10.9389     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4229      2.00000
      2      -3.4229      2.00000
      3      -1.8226      2.00000
      4      -1.8226      2.00000
      5       1.6314      2.00000
      6       1.6314      2.00000
      7       2.8272      2.00000
      8       2.8272      2.00000
      9       4.9392      2.00000
     10       4.9392      2.00000
     11       8.5949     -0.00000
     12       8.5949     -0.00000
     13       9.9520     -0.00000
     14       9.9520     -0.00000
     15      10.8016     -0.00000
     16      10.8016     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4535      2.00000
      2      -3.2842      2.00000
      3      -3.2006      2.00000
      4      -1.1307      2.00000
      5       3.2967      2.00000
      6       4.6477      2.00000
      7       4.7122      2.00000
      8       5.4271      2.00000
      9       5.5356      2.00000
     10       5.7795      2.00009
     11       6.1546      2.07071
     12       6.9379     -0.00107
     13       7.2632     -0.00000
     14       7.8025     -0.00000
     15       8.0689     -0.00000
     16       9.7816     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3593      2.00000
      2      -3.2240      2.00000
      3      -3.1102      2.00000
      4      -1.1046      2.00000
      5       3.0595      2.00000
      6       3.4829      2.00000
      7       4.3693      2.00000
      8       4.4713      2.00000
      9       5.2466      2.00000
     10       6.0791      2.04347
     11       6.9716     -0.00046
     12       7.0682     -0.00003
     13       7.7819     -0.00000
     14       8.5562     -0.00000
     15       9.2715     -0.00000
     16       9.7855     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0911      2.00000
      2      -3.1182      2.00000
      3      -2.8141      2.00000
      4      -1.0963      2.00000
      5       2.0921      2.00000
      6       2.5953      2.00000
      7       3.0684      2.00000
      8       4.2771      2.00000
      9       4.6787      2.00000
     10       5.3766      2.00000
     11       7.3713     -0.00000
     12       8.9110     -0.00000
     13       9.0841     -0.00000
     14       9.8043     -0.00000
     15       9.8431     -0.00000
     16      10.2660     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7022      2.00000
      2      -3.1025      2.00000
      3      -2.3395      2.00000
      4      -1.2958      2.00000
      5       1.3741      2.00000
      6       1.8578      2.00000
      7       2.3950      2.00000
      8       3.4158      2.00000
      9       4.7072      2.00000
     10       5.2885      2.00000
     11       7.8702     -0.00000
     12       8.9601     -0.00000
     13       9.7372     -0.00000
     14      10.0657     -0.00000
     15      10.7116     -0.00000
     16      10.7997     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3138      2.00000
      2      -3.3138      2.00000
      3      -1.7740      2.00000
      4      -1.7740      2.00000
      5       1.3131      2.00000
      6       1.3131      2.00000
      7       2.6360      2.00000
      8       2.6360      2.00000
      9       5.0495      2.00000
     10       5.0495      2.00000
     11       8.4495     -0.00000
     12       8.4495     -0.00000
     13       9.7356     -0.00000
     14       9.7356     -0.00000
     15      11.2503     -0.00000
     16      11.2503     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6953      2.00000
      2      -3.4960      2.00000
      3      -2.8907      2.00000
      4      -0.6846      2.00000
      5       3.4560      2.00000
      6       4.3422      2.00000
      7       4.6414      2.00000
      8       4.9830      2.00000
      9       5.1753      2.00000
     10       6.0848      2.04610
     11       6.4353      0.74583
     12       6.5811     -0.01606
     13       7.0771     -0.00002
     14       8.5069     -0.00000
     15       8.6122     -0.00000
     16      10.3167     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5958      2.00000
      2      -3.3899      2.00000
      3      -2.8643      2.00000
      4      -0.7076      2.00000
      5       2.8755      2.00000
      6       3.5825      2.00000
      7       4.6222      2.00000
      8       4.7371      2.00000
      9       4.7852      2.00000
     10       6.1918      2.06129
     11       6.5103      0.23052
     12       6.9207     -0.00161
     13       8.1021     -0.00000
     14       8.4005     -0.00000
     15       9.7216     -0.00000
     16      10.2303     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3074      2.00000
      2      -3.0871      2.00000
      3      -2.8305      2.00000
      4      -0.8673      2.00000
      5       1.9379      2.00000
      6       2.8267      2.00000
      7       3.3960      2.00000
      8       4.5666      2.00000
      9       4.7881      2.00000
     10       5.4826      2.00000
     11       6.8205     -0.01231
     12       8.2221     -0.00000
     13       9.3805     -0.00000
     14       9.5085     -0.00000
     15       9.9571     -0.00000
     16      10.3549     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8692      2.00000
      2      -3.0037      2.00000
      3      -2.5482      2.00000
      4      -1.3044      2.00000
      5       1.4380      2.00000
      6       2.2628      2.00000
      7       2.6548      2.00000
      8       3.8994      2.00000
      9       4.9390      2.00000
     10       5.2243      2.00000
     11       7.3451     -0.00000
     12       8.5913     -0.00000
     13       9.6189     -0.00000
     14       9.7949     -0.00000
     15      10.1356     -0.00000
     16      10.9817     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3752      2.00000
      2      -3.3752      2.00000
      3      -1.9308      2.00000
      4      -1.9308      2.00000
      5       1.5686      2.00000
      6       1.5686      2.00000
      7       3.0786      2.00000
      8       3.0786      2.00000
      9       5.1541      2.00000
     10       5.1541      2.00000
     11       7.9523     -0.00000
     12       7.9523     -0.00000
     13       9.6318     -0.00000
     14       9.6318     -0.00000
     15      10.8033     -0.00000
     16      10.8033     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1095      2.00000
      2      -3.8587      2.00000
      3      -2.0815      2.00000
      4       0.0441      2.00000
      5       3.3552      2.00000
      6       3.8375      2.00000
      7       4.2414      2.00000
      8       4.7705      2.00000
      9       4.8887      2.00000
     10       5.5539      2.00000
     11       6.5734     -0.00034
     12       7.6174     -0.00000
     13       7.7195     -0.00000
     14       8.9216     -0.00000
     15       9.5886     -0.00000
     16      10.5422     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0028      2.00000
      2      -3.7481      2.00000
      3      -2.1320      2.00000
      4      -0.1157      2.00000
      5       2.6857      2.00000
      6       3.5610      2.00000
      7       4.2313      2.00000
      8       4.9130      2.00000
      9       5.0618      2.00000
     10       6.1105      2.05776
     11       6.5196      0.18443
     12       6.7282     -0.04457
     13       8.3964     -0.00000
     14       9.1689     -0.00000
     15       9.5469     -0.00000
     16      10.6826     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6886      2.00000
      2      -3.4228      2.00000
      3      -2.3573      2.00000
      4      -0.6213      2.00000
      5       2.0230      2.00000
      6       3.2174      2.00000
      7       4.2918      2.00000
      8       4.3563      2.00000
      9       5.1321      2.00000
     10       6.0998      2.05302
     11       6.3877      1.14479
     12       7.4272     -0.00000
     13       8.6130     -0.00000
     14       9.0775     -0.00000
     15      10.1055     -0.00000
     16      10.4688     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1878      2.00000
      2      -2.9974      2.00000
      3      -2.7524      2.00000
      4      -1.3682      2.00000
      5       1.8914      2.00000
      6       3.1897      2.00000
      7       3.4198      2.00000
      8       4.4750      2.00000
      9       5.1343      2.00000
     10       5.4120      2.00000
     11       6.8630     -0.00560
     12       7.9832     -0.00000
     13       8.5093     -0.00000
     14       9.4788     -0.00000
     15       9.7436     -0.00000
     16      10.4776     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5533      2.00000
      2      -3.5533      2.00000
      3      -2.1595      2.00000
      4      -2.1595      2.00000
      5       2.3325      2.00000
      6       2.3325      2.00000
      7       3.9871      2.00000
      8       3.9871      2.00000
      9       5.1844      2.00000
     10       5.1844      2.00000
     11       7.4343     -0.00000
     12       7.4343     -0.00000
     13       9.0798     -0.00000
     14       9.0798     -0.00000
     15      10.1171     -0.00000
     16      10.1171     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4017      2.00000
      2      -4.0952      2.00000
      3      -1.2738      2.00000
      4       0.6069      2.00000
      5       3.2362      2.00000
      6       3.4845      2.00000
      7       3.7696      2.00000
      8       4.4920      2.00000
      9       4.9439      2.00000
     10       5.0881      2.00000
     11       6.8846     -0.00360
     12       8.4298     -0.00000
     13       8.5090     -0.00000
     14       8.7607     -0.00000
     15      10.0398     -0.00000
     16      10.4903     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2912      2.00000
      2      -3.9821      2.00000
      3      -1.4712      2.00000
      4       0.2736      2.00000
      5       2.8067      2.00000
      6       3.6652      2.00000
      7       4.1073      2.00000
      8       4.2082      2.00000
      9       5.1831      2.00000
     10       5.6979      2.00001
     11       6.8315     -0.01015
     12       7.4088     -0.00000
     13       8.6669     -0.00000
     14       9.3326     -0.00000
     15       9.7422     -0.00000
     16      10.3211     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9631      2.00000
      2      -3.6472      2.00000
      3      -2.0527      2.00000
      4      -0.5078      2.00000
      5       2.5493      2.00000
      6       3.9504      2.00000
      7       4.1561      2.00000
      8       4.7065      2.00000
      9       5.3633      2.00000
     10       5.9134      2.00280
     11       6.7093     -0.05331
     12       6.8643     -0.00546
     13       8.6327     -0.00000
     14       8.7734     -0.00000
     15       9.2207     -0.00000
     16      10.4842     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4303      2.00000
      2      -3.1452      2.00000
      3      -2.8183      2.00000
      4      -1.4382      2.00000
      5       2.7829      2.00000
      6       4.2804      2.00000
      7       4.3730      2.00000
      8       4.6039      2.00000
      9       5.3060      2.00000
     10       5.8007      2.00017
     11       6.4385      0.71997
     12       7.2883     -0.00000
     13       7.7877     -0.00000
     14       8.5332     -0.00000
     15       8.7676     -0.00000
     16       9.9060     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7236      2.00000
      2      -3.7236      2.00000
      3      -2.3235      2.00000
      4      -2.3235      2.00000
      5       3.4244      2.00000
      6       3.4244      2.00000
      7       4.7747      2.00000
      8       4.7747      2.00000
      9       5.4643      2.00000
     10       5.4643      2.00000
     11       6.7506     -0.03464
     12       6.7506     -0.03464
     13       8.0425     -0.00000
     14       8.0425     -0.00000
     15       9.1580     -0.00000
     16       9.1580     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.826 -67.403   0.027  -0.018  -0.000   0.043  -0.029  -0.000
-67.403 116.500  -0.045   0.030   0.000  -0.072   0.048   0.000
  0.027  -0.045   9.194   0.001  -0.000  14.642   0.002  -0.000
 -0.018   0.030   0.001   9.197  -0.000   0.002  14.647  -0.000
 -0.000   0.000  -0.000  -0.000   9.195  -0.000  -0.000  14.644
  0.043  -0.072  14.642   0.002  -0.000  23.328   0.003  -0.000
 -0.029   0.048   0.002  14.647  -0.000   0.003  23.336  -0.000
 -0.000   0.000  -0.000  -0.000  14.644  -0.000  -0.000  23.331
 -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.085   0.063   0.000   0.011  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.085   0.043   2.632  -0.074   0.000  -0.640   0.015   0.000   0.000   0.001  -0.031   0.000  -0.006
  0.063  -0.030  -0.074   2.516   0.000   0.015  -0.627   0.000   0.000   0.056  -0.120   0.000   0.007
  0.000   0.000   0.000  -0.000   2.664   0.000   0.000  -0.671   0.100   0.000   0.000   0.014   0.000
  0.011  -0.011  -0.640   0.015   0.000   0.188  -0.003   0.000   0.000   0.000   0.006   0.000   0.002
 -0.010   0.008   0.015  -0.627   0.000  -0.003   0.184   0.000   0.000  -0.014   0.030  -0.000  -0.001
  0.000   0.000   0.000   0.000  -0.671   0.000   0.000   0.201  -0.025   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.100   0.000   0.000  -0.025   0.017   0.000   0.000   0.002  -0.000
  0.001  -0.000   0.001   0.056   0.000   0.000  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.031  -0.120   0.000   0.006   0.030   0.000  -0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000   0.000   0.014  -0.000  -0.000  -0.003   0.002  -0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0342: real time    0.0342
    STRESS:  cpu time    0.1095: real time    0.1095
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.47120    -7.47120    -7.47120
  Ewald    -192.14065  -208.24073  -234.79463    -0.00000    -0.56141     0.00000
  Hartree    19.08052    13.85685    -1.48771    -0.00000     0.71774    -0.00000
  E(xc)     -79.77864   -79.81734   -80.04722     0.00000     0.00910     0.00000
  Local    -135.36054  -115.21003   -73.16050    -0.00000    -0.97900    -0.00000
  n-local   331.16634   331.05024   331.56946     0.38869     0.11299    -0.55442
  augment   -68.56287   -68.77616   -68.89044     0.00000    -0.15473     0.00000
  Kinetic   133.05363   134.57257   134.27910     0.72882     0.82770    -0.35206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01342    -0.03579    -0.00315     0.00000    -0.02761     0.00000
  in kB      -0.16846    -0.44932    -0.03948     0.00000    -0.34662     0.00000
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.64
      direct lattice vectors                 reciprocal lattice vectors
     4.404466328  0.000000000  0.000000000     0.227042262  0.000000000  0.000000000
     0.000000000  4.529124094 -0.050624667     0.000000000  0.220311259 -0.043120645
     0.000000000  1.249588090  6.384374023     0.000000000  0.001746950  0.156290504

  length of vectors
     4.404466328  4.529407016  6.505513205     0.227042262  0.224491516  0.156300267


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.481E-13 0.865E+01 -.214E+02   -.120E-14 -.123E+02 0.239E+02   0.278E-16 0.370E+01 -.252E+01   0.618E-15 0.351E-04 0.357E-03
   -.373E-13 -.399E+01 -.240E+02   0.277E-14 0.698E+01 0.288E+02   0.694E-17 -.298E+01 -.489E+01   0.667E-15 -.134E-03 0.354E-03
   -.484E-13 0.399E+01 0.240E+02   -.249E-14 -.698E+01 -.288E+02   -.694E-17 0.298E+01 0.489E+01   -.601E-15 0.134E-03 -.354E-03
   -.332E-13 -.865E+01 0.214E+02   0.123E-14 0.123E+02 -.239E+02   -.278E-16 -.370E+01 0.252E+01   -.885E-15 -.351E-04 -.357E-03
 -----------------------------------------------------------------------------------------------
   -.167E-12 0.341E-05 0.190E-04   0.311E-15 0.178E-14 -.711E-14   0.000E+00 -.444E-15 -.888E-15   -.202E-15 0.686E-10 -.130E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30335      3.83698      4.32797         0.000000      0.037911     -0.026752
      1.10112      1.24769      4.85549         0.000000      0.009691     -0.002060
      3.30335      4.53102      1.47826         0.000000     -0.009691      0.002060
      1.10112      1.94173      2.00578         0.000000     -0.037911      0.026752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11079702 eV

  energy  without entropy=      -16.11505754  energy(sigma->0) =      -16.11221719
 
 d Force = 0.2877922E-03[ 0.299E-03, 0.276E-03]  d Energy = 0.4102722E-03-0.122E-03
 d Force =-0.2209073E+00[-0.222E+00,-0.220E+00]  d Ewald  =-0.4927766E+00 0.272E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.1666: real time    4.2348


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8407: real time    0.8442
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8662

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.1104704E-02  (-0.8659828E-02)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2052425 magnetization 

 Broyden mixing:
  rms(total) = 0.11739E-01    rms(broyden)= 0.11739E-01
  rms(prec ) = 0.22622E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.45279096
  Ewald energy   TEWEN  =      -634.19056693
  -Hartree energ DENC   =       -31.80884891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88345193
  PAW double counting   =      1127.95715682     -912.32532535
  entropy T*S    EENTRO =         0.00401063
  eigenvalues    EBANDS =        25.78513154
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11190153 eV

  energy without entropy =      -16.11591215  energy(sigma->0) =      -16.11323840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0128
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9602: real time    0.9807
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9741: real time    1.0051

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.1593279E-03  (-0.2569923E-03)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2057891 magnetization 

 Broyden mixing:
  rms(total) = 0.73489E-02    rms(broyden)= 0.73489E-02
  rms(prec ) = 0.14010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3316
  1.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.45279096
  Ewald energy   TEWEN  =      -634.19056693
  -Hartree energ DENC   =       -31.86819772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88824578
  PAW double counting   =      1129.11754788     -913.48649420
  entropy T*S    EENTRO =         0.00402683
  eigenvalues    EBANDS =        25.85019513
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11174220 eV

  energy without entropy =      -16.11576903  energy(sigma->0) =      -16.11308447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9654: real time    0.9757
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9793: real time    1.0006

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.2096152E-03  (-0.3458215E-04)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2043505 magnetization 

 Broyden mixing:
  rms(total) = 0.16058E-02    rms(broyden)= 0.16058E-02
  rms(prec ) = 0.29173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6364
  0.9270  2.3457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.45279096
  Ewald energy   TEWEN  =      -634.19056693
  -Hartree energ DENC   =       -31.93978490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89575219
  PAW double counting   =      1126.58335394     -910.95324866
  entropy T*S    EENTRO =         0.00403990
  eigenvalues    EBANDS =        25.93043366
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11153258 eV

  energy without entropy =      -16.11557248  energy(sigma->0) =      -16.11287922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0129
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9274: real time    0.9676
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9412: real time    0.9921

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.3082352E-05  (-0.3181538E-05)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2039465 magnetization 

 Broyden mixing:
  rms(total) = 0.10788E-02    rms(broyden)= 0.10788E-02
  rms(prec ) = 0.12830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4930
  2.3232  1.0780  1.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.45279096
  Ewald energy   TEWEN  =      -634.19056693
  -Hartree energ DENC   =       -31.95346962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89754981
  PAW double counting   =      1126.57355558     -910.94276448
  entropy T*S    EENTRO =         0.00404250
  eigenvalues    EBANDS =        25.94523068
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11152950 eV

  energy without entropy =      -16.11557200  energy(sigma->0) =      -16.11287700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5882: real time    0.5892
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5929: real time    0.6036

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7274051E-06  (-0.1493189E-06)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2039465 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.45279096
  Ewald energy   TEWEN  =      -634.19056693
  -Hartree energ DENC   =       -31.95233152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89759524
  PAW double counting   =      1127.28476642     -911.65311351
  entropy T*S    EENTRO =         0.00404232
  eigenvalues    EBANDS =        25.94327564
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11153023 eV

  energy without entropy =      -16.11557254  energy(sigma->0) =      -16.11287767


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4672       2 -86.5801       3 -86.5801       4 -86.4672
 
 
 
 E-fermi :   6.3784     XC(G=0):  -9.2882     alpha+bet :-11.1914


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8191      2.00000
      2      -3.4583      2.00000
      3      -0.8590      2.00000
      4       0.0271      2.00000
      5       2.1852      2.00000
      6       2.9885      2.00000
      7       3.6773      2.00000
      8       4.2569      2.00000
      9       4.9966      2.00000
     10       6.2999      1.61138
     11       8.4585     -0.00000
     12       9.1140     -0.00000
     13       9.2028     -0.00000
     14       9.2640     -0.00000
     15       9.5087     -0.00000
     16       9.9507     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7059      2.00000
      2      -3.3493      2.00000
      3      -1.2560      2.00000
      4      -0.0321      2.00000
      5       2.0620      2.00000
      6       3.1510      2.00000
      7       3.7028      2.00000
      8       4.4986      2.00000
      9       5.1027      2.00000
     10       5.8848      2.00267
     11       8.5057     -0.00000
     12       8.8838     -0.00000
     13       9.1696     -0.00000
     14       9.4062     -0.00000
     15       9.4088     -0.00000
     16       9.7501     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3687      2.00000
      2      -3.0286      2.00000
      3      -2.1433      2.00000
      4      -0.3543      2.00000
      5       1.9491      2.00000
      6       3.5032      2.00000
      7       3.9524      2.00000
      8       4.9796      2.00000
      9       5.0856      2.00000
     10       5.3493      2.00000
     11       7.7171     -0.00000
     12       7.9078     -0.00000
     13       9.0643     -0.00000
     14       9.1396     -0.00000
     15       9.7248     -0.00000
     16       9.8457     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8154      2.00000
      2      -3.1557      2.00000
      3      -2.4871      2.00000
      4      -1.0244      2.00000
      5       2.2287      2.00000
      6       3.5595      2.00000
      7       4.4852      2.00000
      8       4.5121      2.00000
      9       5.4751      2.00000
     10       5.5777      2.00000
     11       6.8395     -0.00529
     12       7.1344     -0.00000
     13       8.2854     -0.00000
     14       8.3587     -0.00000
     15       9.8363     -0.00000
     16       9.9220     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0640      2.00000
      2      -4.0640      2.00000
      3      -1.8008      2.00000
      4      -1.8008      2.00000
      5       2.8511      2.00000
      6       2.8512      2.00000
      7       4.9864      2.00000
      8       4.9864      2.00000
      9       5.2500      2.00000
     10       5.2500      2.00000
     11       6.9158     -0.00096
     12       6.9159     -0.00096
     13       7.7841     -0.00000
     14       7.7841     -0.00000
     15       9.9465     -0.00000
     16       9.9465     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7197      2.00000
      2      -3.3824      2.00000
      3      -1.2443      2.00000
      4      -0.0061      2.00000
      5       2.0152      2.00000
      6       3.1065      2.00000
      7       3.7626      2.00000
      8       4.7838      2.00000
      9       5.0942      2.00000
     10       6.0715      2.05219
     11       8.3306     -0.00000
     12       8.7156     -0.00000
     13       8.8552     -0.00000
     14       9.0837     -0.00000
     15       9.5873     -0.00000
     16       9.7967     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6075      2.00000
      2      -3.2744      2.00000
      3      -1.4970      2.00000
      4      -0.1205      2.00000
      5       1.9846      2.00000
      6       2.8700      2.00000
      7       4.1934      2.00000
      8       4.3631      2.00000
      9       5.6730      2.00001
     10       5.7749      2.00017
     11       7.5290     -0.00000
     12       8.5698     -0.00000
     13       8.9005     -0.00000
     14       9.5021     -0.00000
     15       9.5761     -0.00000
     16       9.9189     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2735      2.00000
      2      -2.9571      2.00000
      3      -2.2006      2.00000
      4      -0.4502      2.00000
      5       2.0419      2.00000
      6       2.7259      2.00000
      7       4.1726      2.00000
      8       4.6956      2.00000
      9       5.2781      2.00000
     10       5.7435      2.00007
     11       6.9609     -0.00030
     12       8.2053     -0.00000
     13       8.5125     -0.00000
     14       9.4212     -0.00000
     15       9.8047     -0.00000
     16      10.3632     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7276      2.00000
      2      -3.1192      2.00000
      3      -2.4305      2.00000
      4      -1.0424      2.00000
      5       2.3112      2.00000
      6       2.9875      2.00000
      7       3.8953      2.00000
      8       4.5226      2.00000
      9       4.8440      2.00000
     10       5.6470      2.00000
     11       6.9745     -0.00021
     12       8.0514     -0.00000
     13       8.2350     -0.00000
     14       8.9571     -0.00000
     15       9.7750     -0.00000
     16      10.1184     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9923      2.00000
      2      -3.9923      2.00000
      3      -1.7658      2.00000
      4      -1.7658      2.00000
      5       2.8555      2.00000
      6       2.8555      2.00000
      7       3.8784      2.00000
      8       3.8784      2.00000
      9       5.2463      2.00000
     10       5.2463      2.00000
     11       7.4143     -0.00000
     12       7.4143     -0.00000
     13       8.6486     -0.00000
     14       8.6486     -0.00000
     15       9.7521     -0.00000
     16       9.7521     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4310      2.00000
      2      -3.1803      2.00000
      3      -2.0322      2.00000
      4      -0.3297      2.00000
      5       1.9737      2.00000
      6       3.4493      2.00000
      7       4.1359      2.00000
      8       5.3557      2.00000
      9       5.3846      2.00000
     10       5.7430      2.00007
     11       7.5568     -0.00000
     12       7.7291     -0.00000
     13       8.3280     -0.00000
     14       9.0249     -0.00000
     15       9.1704     -0.00000
     16       9.7823     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3218      2.00000
      2      -3.0752      2.00000
      3      -2.1087      2.00000
      4      -0.4235      2.00000
      5       2.0569      2.00000
      6       2.7010      2.00000
      7       4.3276      2.00000
      8       5.0445      2.00000
      9       5.3241      2.00000
     10       6.0126      2.02667
     11       6.8975     -0.00150
     12       7.9806     -0.00000
     13       8.2466     -0.00000
     14       9.1462     -0.00000
     15       9.5308     -0.00000
     16      10.2910     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9988      2.00000
      2      -2.7674      2.00000
      3      -2.4293      2.00000
      4      -0.6951      2.00000
      5       2.1396      2.00000
      6       2.3184      2.00000
      7       3.5856      2.00000
      8       4.4017      2.00000
      9       4.9768      2.00000
     10       6.0361      2.03607
     11       7.0237     -0.00005
     12       7.7384     -0.00000
     13       8.4764     -0.00000
     14       9.4851     -0.00000
     15      10.4593     -0.00000
     16      10.8705     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4782      2.00000
      2      -3.0542      2.00000
      3      -2.2832      2.00000
      4      -1.1165      2.00000
      5       2.0486      2.00000
      6       2.6477      2.00000
      7       3.2958      2.00000
      8       3.6884      2.00000
      9       4.1880      2.00000
     10       5.2046      2.00000
     11       7.7930     -0.00000
     12       8.0968     -0.00000
     13       8.7230     -0.00000
     14       9.7894     -0.00000
     15      10.2657     -0.00000
     16      11.1874     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7995      2.00000
      2      -3.7995      2.00000
      3      -1.6887      2.00000
      4      -1.6887      2.00000
      5       2.4042      2.00000
      6       2.4042      2.00000
      7       3.3645      2.00000
      8       3.3645      2.00000
      9       4.3244      2.00000
     10       4.3244      2.00000
     11       8.2483     -0.00000
     12       8.2483     -0.00000
     13       9.1711     -0.00000
     14       9.1711     -0.00000
     15      10.6984     -0.00000
     16      10.6984     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0025      2.00000
      2      -3.1439      2.00000
      3      -2.5849      2.00000
      4      -0.8649      2.00000
      5       2.2972      2.00000
      6       3.9605      2.00000
      7       4.5002      2.00000
      8       4.7467      2.00000
      9       5.5859      2.00000
     10       6.5046      0.13325
     11       6.7271     -0.03341
     12       6.8476     -0.00449
     13       8.2317     -0.00000
     14       8.3629     -0.00000
     15       8.5199     -0.00000
     16       9.7536     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8992      2.00000
      2      -3.0672      2.00000
      3      -2.5547      2.00000
      4      -0.8760      2.00000
      5       2.4011      2.00000
      6       2.8964      2.00000
      7       4.4470      2.00000
      8       4.5023      2.00000
      9       5.1469      2.00000
     10       6.0747      2.05361
     11       6.8500     -0.00427
     12       7.8161     -0.00000
     13       8.1228     -0.00000
     14       8.4667     -0.00000
     15       9.4424     -0.00000
     16      10.0868     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5976      2.00000
      2      -2.9317      2.00000
      3      -2.4482      2.00000
      4      -0.9664      2.00000
      5       1.9656      2.00000
      6       2.6888      2.00000
      7       3.2894      2.00000
      8       3.8007      2.00000
      9       4.4405      2.00000
     10       5.4924      2.00000
     11       7.3419     -0.00000
     12       7.9546     -0.00000
     13       8.8167     -0.00000
     14       9.7756     -0.00000
     15      10.1058     -0.00000
     16      11.1993     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1280      2.00000
      2      -3.0853      2.00000
      3      -2.1183      2.00000
      4      -1.2191      2.00000
      5       1.5883      2.00000
      6       2.3903      2.00000
      7       2.9619      2.00000
      8       3.3400      2.00000
      9       3.8775      2.00000
     10       4.6365      2.00000
     11       7.1932     -0.00000
     12       8.1849     -0.00000
     13       9.4652     -0.00000
     14      11.0016     -0.00000
     15      11.2418     -0.00000
     16      11.5681     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5671      2.00000
      2      -3.5671      2.00000
      3      -1.6380      2.00000
      4      -1.6380      2.00000
      5       1.7587      2.00000
      6       1.7587      2.00000
      7       3.1795      2.00000
      8       3.1795      2.00000
      9       3.9515      2.00000
     10       3.9515      2.00000
     11       7.5406     -0.00000
     12       7.5406     -0.00000
     13      10.6522     -0.00000
     14      10.6522     -0.00000
     15      11.7307     -0.00000
     16      11.7307     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7026      2.00000
      2      -3.4794      2.00000
      3      -2.4981      2.00000
      4      -1.1637      2.00000
      5       2.5895      2.00000
      6       4.0293      2.00000
      7       4.3266      2.00000
      8       5.3574      2.00000
      9       5.4601      2.00000
     10       5.7266      2.00004
     11       6.6931     -0.04861
     12       7.5683     -0.00000
     13       7.6500     -0.00000
     14       7.9275     -0.00000
     15       8.3472     -0.00000
     16       9.7434     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6048      2.00000
      2      -3.4076      2.00000
      3      -2.4453      2.00000
      4      -1.1362      2.00000
      5       2.6843      2.00000
      6       3.1790      2.00000
      7       4.0649      2.00000
      8       4.1195      2.00000
      9       5.2259      2.00000
     10       6.2485      1.88201
     11       6.8367     -0.00559
     12       7.5226     -0.00000
     13       7.9511     -0.00000
     14       8.7723     -0.00000
     15       9.4201     -0.00000
     16       9.6830     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2      -3.2427      2.00000
      3      -2.3005      2.00000
      4      -1.1127      2.00000
      5       2.0336      2.00000
      6       2.7715      2.00000
      7       3.1080      2.00000
      8       3.9112      2.00000
      9       4.0453      2.00000
     10       5.0685      2.00000
     11       7.3653     -0.00000
     12       8.6538     -0.00000
     13       8.7334     -0.00000
     14       9.2323     -0.00000
     15      10.7266     -0.00000
     16      10.8812     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9025      2.00000
      2      -3.1879      2.00000
      3      -2.0434      2.00000
      4      -1.2554      2.00000
      5       1.4555      2.00000
      6       2.0478      2.00000
      7       3.0126      2.00000
      8       3.5013      2.00000
      9       3.5316      2.00000
     10       4.4636      2.00000
     11       7.0054     -0.00009
     12       7.8621     -0.00000
     13      10.5196     -0.00000
     14      10.6547     -0.00000
     15      11.5335     -0.00000
     16      11.9168      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4533      2.00000
      2      -3.4533      2.00000
      3      -1.6340      2.00000
      4      -1.6340      2.00000
      5       1.5335      2.00000
      6       1.5335      2.00000
      7       2.9616      2.00000
      8       2.9616      2.00000
      9       4.0163      2.00000
     10       4.0163      2.00000
     11       7.2096     -0.00000
     12       7.2096     -0.00000
     13      11.4899     -0.00000
     14      11.4899     -0.00000
     15      11.7314     -0.00000
     16      11.7314     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7313      2.00000
      2      -3.7308      2.00000
      3      -0.8823      2.00000
      4       0.3424      2.00000
      5       2.4666      2.00000
      6       3.0861      2.00000
      7       3.4663      2.00000
      8       4.4139      2.00000
      9       4.7781      2.00000
     10       6.2471      1.88770
     11       7.9632     -0.00000
     12       8.2758     -0.00000
     13       8.9477     -0.00000
     14       9.5117     -0.00000
     15       9.9642     -0.00000
     16      10.1850     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6185      2.00000
      2      -3.6201      2.00000
      3      -1.2454      2.00000
      4       0.1715      2.00000
      5       2.3619      2.00000
      6       3.2526      2.00000
      7       3.5227      2.00000
      8       4.5605      2.00000
      9       4.9806      2.00000
     10       6.0555      2.04478
     11       7.9872     -0.00000
     12       8.3811     -0.00000
     13       8.7718     -0.00000
     14       9.2017     -0.00000
     15       9.6124     -0.00000
     16      10.0071     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2828      2.00000
      2      -3.2933      2.00000
      3      -2.0930      2.00000
      4      -0.3723      2.00000
      5       2.3398      2.00000
      6       3.6308      2.00000
      7       3.8150      2.00000
      8       4.8532      2.00000
      9       5.3570      2.00000
     10       5.5416      2.00000
     11       7.6257     -0.00000
     12       7.8869     -0.00000
     13       8.2872     -0.00000
     14       8.7679     -0.00000
     15       9.6002     -0.00000
     16       9.7705     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7326      2.00000
      2      -3.1054      2.00000
      3      -2.7183      2.00000
      4      -1.1848      2.00000
      5       2.6816      2.00000
      6       3.8741      2.00000
      7       4.3336      2.00000
      8       4.7315      2.00000
      9       5.3653      2.00000
     10       5.7479      2.00008
     11       6.7617     -0.02076
     12       7.0398     -0.00003
     13       8.1740     -0.00000
     14       8.6458     -0.00000
     15       8.8280     -0.00000
     16       9.3695     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.9875      2.00000
      2      -3.9875      2.00000
      3      -2.0211      2.00000
      4      -2.0211      2.00000
      5       3.2990      2.00000
      6       3.2990      2.00000
      7       4.9153      2.00000
      8       4.9153      2.00000
      9       5.3635      2.00000
     10       5.3635      2.00000
     11       6.6828     -0.05335
     12       6.6828     -0.05335
     13       8.0990     -0.00000
     14       8.0990     -0.00000
     15       9.0468     -0.00000
     16       9.0468     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6554      2.00000
      2      -3.5901      2.00000
      3      -1.1869      2.00000
      4       0.1390      2.00000
      5       2.1346      2.00000
      6       3.1818      2.00000
      7       3.5850      2.00000
      8       4.7444      2.00000
      9       4.9171      2.00000
     10       6.4291      0.58626
     11       8.0494     -0.00000
     12       8.5120     -0.00000
     13       9.1034     -0.00000
     14       9.1709     -0.00000
     15       9.5594     -0.00000
     16       9.5864     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5436      2.00000
      2      -3.4802      2.00000
      3      -1.4555      2.00000
      4       0.0204      2.00000
      5       2.1569      2.00000
      6       2.7836      2.00000
      7       3.9089      2.00000
      8       4.4208      2.00000
      9       5.7133      2.00003
     10       6.1272      2.07062
     11       7.6385     -0.00000
     12       8.1656     -0.00000
     13       8.8260     -0.00000
     14       9.3121     -0.00000
     15       9.5979     -0.00000
     16      10.0071     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2110      2.00000
      2      -3.1565      2.00000
      3      -2.1625      2.00000
      4      -0.4056      2.00000
      5       2.3002      2.00000
      6       2.6410      2.00000
      7       3.7973      2.00000
      8       5.0769      2.00000
      9       5.3714      2.00000
     10       5.8947      2.00331
     11       6.9130     -0.00103
     12       8.0692     -0.00000
     13       8.4944     -0.00000
     14       9.0526     -0.00000
     15       9.9135     -0.00000
     16      10.4273     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6682      2.00000
      2      -3.0817      2.00000
      3      -2.6039      2.00000
      4      -1.1231      2.00000
      5       2.6483      2.00000
      6       2.9081      2.00000
      7       4.0198      2.00000
      8       4.6266      2.00000
      9       4.8744      2.00000
     10       5.4793      2.00000
     11       6.7461     -0.02602
     12       8.1641     -0.00000
     13       8.4157     -0.00000
     14       8.9082     -0.00000
     15       9.8015     -0.00000
     16      10.1376     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9387      2.00000
      2      -3.9387      2.00000
      3      -1.9149      2.00000
      4      -1.9149      2.00000
      5       3.0838      2.00000
      6       3.0838      2.00000
      7       4.0542      2.00000
      8       4.0542      2.00000
      9       4.9669      2.00000
     10       4.9669      2.00000
     11       7.2747     -0.00000
     12       7.2747     -0.00000
     13       9.2229     -0.00000
     14       9.2229     -0.00000
     15       9.4486     -0.00000
     16       9.4486     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3889      2.00000
      2      -3.3209      2.00000
      3      -1.9387      2.00000
      4      -0.3718      2.00000
      5       1.9883      2.00000
      6       3.5043      2.00000
      7       4.0509      2.00000
      8       5.2174      2.00000
      9       5.3479      2.00000
     10       6.3521      1.22073
     11       7.6798     -0.00000
     12       7.9606     -0.00000
     13       7.9726     -0.00000
     14       8.8200     -0.00000
     15       8.9356     -0.00000
     16      10.0338     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2802      2.00000
      2      -3.2137      2.00000
      3      -2.0349      2.00000
      4      -0.4247      2.00000
      5       2.0858      2.00000
      6       2.6279      2.00000
      7       4.0807      2.00000
      8       5.1703      2.00000
      9       5.8683      2.00184
     10       6.1346      2.07091
     11       6.7715     -0.01787
     12       7.8108     -0.00000
     13       8.2304     -0.00000
     14       9.3619     -0.00000
     15       9.5202     -0.00000
     16      10.1510     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9588      2.00000
      2      -2.8983      2.00000
      3      -2.3905      2.00000
      4      -0.6425      2.00000
      5       1.9886      2.00000
      6       2.4031      2.00000
      7       3.3022      2.00000
      8       4.7715      2.00000
      9       5.2325      2.00000
     10       5.8239      2.00063
     11       6.9173     -0.00093
     12       8.2400     -0.00000
     13       8.5876     -0.00000
     14       9.7164     -0.00000
     15      10.2513     -0.00000
     16      10.5620     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4415      2.00000
      2      -3.0285      2.00000
      3      -2.3925      2.00000
      4      -1.1115      2.00000
      5       1.9649      2.00000
      6       2.6932      2.00000
      7       3.1865      2.00000
      8       3.7885      2.00000
      9       4.3741      2.00000
     10       4.9579      2.00000
     11       7.9191     -0.00000
     12       8.6343     -0.00000
     13       9.4645     -0.00000
     14       9.6876     -0.00000
     15      10.1675     -0.00000
     16      10.8302     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7682      2.00000
      2      -3.7682      2.00000
      3      -1.7575      2.00000
      4      -1.7575      2.00000
      5       2.3919      2.00000
      6       2.3919      2.00000
      7       3.4902      2.00000
      8       3.4902      2.00000
      9       4.1550      2.00000
     10       4.1550      2.00000
     11       8.7547     -0.00000
     12       8.7547     -0.00000
     13       9.3941     -0.00000
     14       9.3941     -0.00000
     15      10.6633     -0.00000
     16      10.6633     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9725      2.00000
      2      -3.1371      2.00000
      3      -2.6278      2.00000
      4      -0.9581      2.00000
      5       2.2242      2.00000
      6       4.0057      2.00000
      7       4.6667      2.00000
      8       5.3050      2.00000
      9       5.5023      2.00000
     10       6.4502      0.43378
     11       6.7541     -0.02321
     12       6.9449     -0.00046
     13       7.7732     -0.00000
     14       8.1963     -0.00000
     15       8.2169     -0.00000
     16      10.3953     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8698      2.00000
      2      -3.0451      2.00000
      3      -2.6175      2.00000
      4      -0.9456      2.00000
      5       2.3018      2.00000
      6       2.8726      2.00000
      7       4.3585      2.00000
      8       5.1012      2.00000
      9       5.4667      2.00000
     10       6.0475      2.04113
     11       6.5205      0.07311
     12       7.4337     -0.00000
     13       8.3621     -0.00000
     14       8.5731     -0.00000
     15       9.3243     -0.00000
     16      10.3697     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5701      2.00000
      2      -2.8637      2.00000
      3      -2.5664      2.00000
      4      -0.9725      2.00000
      5       1.8403      2.00000
      6       2.5131      2.00000
      7       3.3748      2.00000
      8       3.8461      2.00000
      9       4.8477      2.00000
     10       5.3701      2.00000
     11       7.5714     -0.00000
     12       8.0162     -0.00000
     13       9.4163     -0.00000
     14       9.7199     -0.00000
     15      10.0456     -0.00000
     16      10.6238     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1040      2.00000
      2      -3.0527      2.00000
      3      -2.1928      2.00000
      4      -1.1932      2.00000
      5       1.4461      2.00000
      6       2.2882      2.00000
      7       2.8759      2.00000
      8       3.4234      2.00000
      9       3.8657      2.00000
     10       4.7321      2.00000
     11       7.9169     -0.00000
     12       9.0278     -0.00000
     13       9.6023     -0.00000
     14      10.2267     -0.00000
     15      10.8797     -0.00000
     16      11.3248     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5463      2.00000
      2      -3.5463      2.00000
      3      -1.6563      2.00000
      4      -1.6563      2.00000
      5       1.6788      2.00000
      6       1.6788      2.00000
      7       3.0382      2.00000
      8       3.0382      2.00000
      9       4.0517      2.00000
     10       4.0517      2.00000
     11       8.4535     -0.00000
     12       8.4535     -0.00000
     13      10.4274     -0.00000
     14      10.4274     -0.00000
     15      11.1266     -0.00000
     16      11.1266     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6302      2.00000
      2      -3.4207      2.00000
      3      -2.7954      2.00000
      4      -1.0955      2.00000
      5       2.6458      2.00000
      6       4.4130      2.00000
      7       4.6340      2.00000
      8       5.4215      2.00000
      9       5.4622      2.00000
     10       5.7109      2.00002
     11       6.4283      0.59252
     12       6.9821     -0.00017
     13       7.3455     -0.00000
     14       8.0225     -0.00000
     15       8.1671     -0.00000
     16      10.3565     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5335      2.00000
      2      -3.3496      2.00000
      3      -2.7296      2.00000
      4      -1.0743      2.00000
      5       2.6441      2.00000
      6       3.3158      2.00000
      7       4.2003      2.00000
      8       4.5376      2.00000
      9       5.0958      2.00000
     10       6.1547      2.06692
     11       6.8734     -0.00259
     12       7.0930     -0.00001
     13       7.9630     -0.00000
     14       8.5751     -0.00000
     15       9.2972     -0.00000
     16      10.2314     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2559      2.00000
      2      -3.1933      2.00000
      3      -2.5334      2.00000
      4      -1.0752      2.00000
      5       1.9799      2.00000
      6       2.6367      2.00000
      7       3.4128      2.00000
      8       3.5978      2.00000
      9       4.7135      2.00000
     10       4.9417      2.00000
     11       7.3185     -0.00000
     12       8.6463     -0.00000
     13       9.2336     -0.00000
     14       9.3169     -0.00000
     15      10.0531     -0.00000
     16      10.9098     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8445      2.00000
      2      -3.1559      2.00000
      3      -2.1800      2.00000
      4      -1.2643      2.00000
      5       1.3688      2.00000
      6       1.9205      2.00000
      7       2.8234      2.00000
      8       3.6798      2.00000
      9       3.7497      2.00000
     10       4.6723      2.00000
     11       7.3802     -0.00000
     12       8.4537     -0.00000
     13       9.9480     -0.00000
     14      10.6401     -0.00000
     15      10.9799     -0.00000
     16      11.2903     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4120      2.00000
      2      -3.4120      2.00000
      3      -1.6948      2.00000
      4      -1.6948      2.00000
      5       1.3892      2.00000
      6       1.3892      2.00000
      7       2.9454      2.00000
      8       2.9454      2.00000
      9       4.2392      2.00000
     10       4.2392      2.00000
     11       7.7795     -0.00000
     12       7.7795     -0.00000
     13      10.5395     -0.00000
     14      10.5395     -0.00000
     15      11.5889     -0.00000
     16      11.5889     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8747      2.00000
      2      -3.2553      2.00000
      3      -2.8923      2.00000
      4      -0.6438      2.00000
      5       2.8716      2.00000
      6       4.0986      2.00000
      7       4.2989      2.00000
      8       4.9654      2.00000
      9       5.4258      2.00000
     10       6.3585      1.16805
     11       6.4687      0.31540
     12       6.5710     -0.04165
     13       7.3385     -0.00000
     14       8.6368     -0.00000
     15       8.6977     -0.00000
     16      10.0657     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7727      2.00000
      2      -3.1562      2.00000
      3      -2.8659      2.00000
      4      -0.6856      2.00000
      5       2.7340      2.00000
      6       3.2687      2.00000
      7       4.3367      2.00000
      8       4.3818      2.00000
      9       4.9680      2.00000
     10       6.1315      2.07089
     11       6.7835     -0.01473
     12       7.3998     -0.00000
     13       8.0732     -0.00000
     14       8.3193     -0.00000
     15       9.2321     -0.00000
     16      10.4972     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4758      2.00000
      2      -2.9319      2.00000
      3      -2.7822      2.00000
      4      -0.8816      2.00000
      5       1.9663      2.00000
      6       3.1391      2.00000
      7       3.4138      2.00000
      8       3.5324      2.00000
      9       4.6777      2.00000
     10       5.4825      2.00000
     11       7.2143     -0.00000
     12       7.9202     -0.00000
     13       8.8138     -0.00000
     14       9.4139     -0.00000
     15       9.9906     -0.00000
     16      11.2279     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0182      2.00000
      2      -3.0575      2.00000
      3      -2.3638      2.00000
      4      -1.2874      2.00000
      5       1.5128      2.00000
      6       2.2489      2.00000
      7       3.0358      2.00000
      8       3.8365      2.00000
      9       4.2688      2.00000
     10       4.6702      2.00000
     11       7.2844     -0.00000
     12       7.9626     -0.00000
     13       9.2989     -0.00000
     14      10.4830     -0.00000
     15      10.9003     -0.00000
     16      11.2190     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4862      2.00000
      2      -3.4862      2.00000
      3      -1.8148      2.00000
      4      -1.8148      2.00000
      5       1.6037      2.00000
      6       1.6037      2.00000
      7       3.4262      2.00000
      8       3.4262      2.00000
      9       4.3122      2.00000
     10       4.3122      2.00000
     11       7.5141     -0.00000
     12       7.5141     -0.00000
     13      10.0802     -0.00000
     14      10.0802     -0.00000
     15      11.3011     -0.00000
     16      11.3011     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3051      2.00000
      2      -3.5132      2.00000
      3      -2.1392      2.00000
      4      -0.0366      2.00000
      5       2.6660      2.00000
      6       3.5846      2.00000
      7       4.0180      2.00000
      8       5.0946      2.00000
      9       5.1699      2.00000
     10       5.6754      2.00001
     11       7.1882     -0.00000
     12       7.5346     -0.00000
     13       7.6434     -0.00000
     14       8.7762     -0.00000
     15       9.5542     -0.00000
     16      10.1488     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1968      2.00000
      2      -3.4064      2.00000
      3      -2.1906      2.00000
      4      -0.2075      2.00000
      5       2.6643      2.00000
      6       2.8845      2.00000
      7       4.1533      2.00000
      8       4.8105      2.00000
      9       5.3196      2.00000
     10       5.9621      2.01217
     11       6.7629     -0.02038
     12       7.3721     -0.00000
     13       8.4125     -0.00000
     14       8.7978     -0.00000
     15       9.1378     -0.00000
     16      10.8450     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8766      2.00000
      2      -3.0940      2.00000
      3      -2.4332      2.00000
      4      -0.6709      2.00000
      5       2.1263      2.00000
      6       3.0872      2.00000
      7       3.5754      2.00000
      8       4.2380      2.00000
      9       5.1009      2.00000
     10       6.1651      2.06149
     11       6.7744     -0.01706
     12       7.6861     -0.00000
     13       8.3485     -0.00000
     14       8.5799     -0.00000
     15      10.3171     -0.00000
     16      11.0492     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3628      2.00000
      2      -3.0007      2.00000
      3      -2.5727      2.00000
      4      -1.2737      2.00000
      5       1.9370      2.00000
      6       3.1249      2.00000
      7       3.4916      2.00000
      8       3.7890      2.00000
      9       4.6870      2.00000
     10       5.3179      2.00000
     11       7.5082     -0.00000
     12       7.6381     -0.00000
     13       8.4118     -0.00000
     14       9.4659     -0.00000
     15       9.9722     -0.00000
     16      11.0394     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7001      2.00000
      2      -3.7001      2.00000
      3      -1.9440      2.00000
      4      -1.9440      2.00000
      5       2.3031      2.00000
      6       2.3031      2.00000
      7       4.0644      2.00000
      8       4.0644      2.00000
      9       4.4389      2.00000
     10       4.4389      2.00000
     11       7.7386     -0.00000
     12       7.7386     -0.00000
     13       8.9653     -0.00000
     14       8.9653     -0.00000
     15      10.4691     -0.00000
     16      10.4691     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6103      2.00000
      2      -3.7045      2.00000
      3      -1.3179      2.00000
      4       0.3390      2.00000
      5       2.5246      2.00000
      6       3.2251      2.00000
      7       3.6653      2.00000
      8       4.8411      2.00000
      9       4.8717      2.00000
     10       5.8173      2.00053
     11       7.5595     -0.00000
     12       8.1755     -0.00000
     13       8.6742     -0.00000
     14       8.6878     -0.00000
     15      10.0709     -0.00000
     16      10.2758     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4986      2.00000
      2      -3.5948      2.00000
      3      -1.5270      2.00000
      4       0.0845      2.00000
      5       2.5237      2.00000
      6       2.9309      2.00000
      7       4.1491      2.00000
      8       4.3469      2.00000
      9       5.5208      2.00000
     10       5.7988      2.00033
     11       7.3035     -0.00000
     12       7.6870     -0.00000
     13       8.5521     -0.00000
     14       9.2587     -0.00000
     15       9.5395     -0.00000
     16      10.4208     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1664      2.00000
      2      -3.2718      2.00000
      3      -2.1554      2.00000
      4      -0.4886      2.00000
      5       2.4475      2.00000
      6       2.9317      2.00000
      7       4.3506      2.00000
      8       4.6903      2.00000
      9       5.3885      2.00000
     10       5.7219      2.00004
     11       6.7710     -0.01800
     12       7.9356     -0.00000
     13       8.3767     -0.00000
     14       8.6030     -0.00000
     15       9.4281     -0.00000
     16      10.4818     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6246      2.00000
      2      -3.0617      2.00000
      3      -2.7033      2.00000
      4      -1.2366      2.00000
      5       2.5984      2.00000
      6       3.4004      2.00000
      7       4.0146      2.00000
      8       4.7800      2.00000
      9       4.9256      2.00000
     10       5.8115      2.00046
     11       6.7813     -0.01525
     12       8.0946     -0.00000
     13       8.2114     -0.00000
     14       8.3555     -0.00000
     15       8.6204     -0.00000
     16       9.9239     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.8981      2.00000
      2      -3.8981      2.00000
      3      -2.0284      2.00000
      4      -2.0284      2.00000
      5       3.1721      2.00000
      6       3.1721      2.00000
      7       4.0869      2.00000
      8       4.0869      2.00000
      9       5.4678      2.00000
     10       5.4678      2.00000
     11       7.3052     -0.00000
     12       7.3052     -0.00000
     13       8.3138     -0.00000
     14       8.3138     -0.00000
     15       9.0767     -0.00000
     16       9.0767     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5447      2.00000
      2      -4.1645      2.00000
      3      -0.8900      2.00000
      4       0.7027      2.00000
      5       3.1262      2.00000
      6       3.3036      2.00000
      7       3.5309      2.00000
      8       4.3860      2.00000
      9       4.5390      2.00000
     10       5.3051      2.00000
     11       7.1963     -0.00000
     12       8.2308     -0.00000
     13       8.6731     -0.00000
     14       9.4887     -0.00000
     15      10.2497     -0.00000
     16      10.5719     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4332      2.00000
      2      -4.0511      2.00000
      3      -1.2155      2.00000
      4       0.3573      2.00000
      5       3.0602      2.00000
      6       3.3587      2.00000
      7       3.6795      2.00000
      8       4.5681      2.00000
      9       4.7775      2.00000
     10       5.4774      2.00000
     11       7.1368     -0.00000
     12       8.3991     -0.00000
     13       8.6127     -0.00000
     14       8.8258     -0.00000
     15       9.9094     -0.00000
     16      10.3910     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1015      2.00000
      2      -3.7145      2.00000
      3      -1.9994      2.00000
      4      -0.4828      2.00000
      5       3.1881      2.00000
      6       3.6454      2.00000
      7       4.0271      2.00000
      8       4.8097      2.00000
      9       5.2908      2.00000
     10       5.8191      2.00056
     11       6.7983     -0.01145
     12       7.5702     -0.00000
     13       7.7922     -0.00000
     14       8.8398     -0.00000
     15       9.5945     -0.00000
     16       9.7451     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5597      2.00000
      2      -3.2069      2.00000
      3      -2.8809      2.00000
      4      -1.4663      2.00000
      5       3.6242      2.00000
      6       4.1418      2.00000
      7       4.4888      2.00000
      8       4.8918      2.00000
      9       5.6170      2.00000
     10       5.7885      2.00025
     11       6.5490     -0.00468
     12       6.7663     -0.01937
     13       7.1650     -0.00000
     14       8.5217     -0.00000
     15       8.6229     -0.00000
     16       8.9631     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8319      2.00000
      2      -3.8319      2.00000
      3      -2.3778      2.00000
      4      -2.3778      2.00000
      5       4.2101      2.00000
      6       4.2101      2.00000
      7       4.8291      2.00000
      8       4.8291      2.00000
      9       5.4550      2.00000
     10       5.4550      2.00000
     11       6.5470     -0.00046
     12       6.5470     -0.00046
     13       7.6170     -0.00000
     14       7.6170     -0.00000
     15       8.4956     -0.00000
     16       8.4956     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4707      2.00000
      2      -4.0321      2.00000
      3      -1.2247      2.00000
      4       0.4633      2.00000
      5       2.8881      2.00000
      6       3.3969      2.00000
      7       3.6066      2.00000
      8       4.5240      2.00000
      9       4.6952      2.00000
     10       5.6919      2.00001
     11       7.2852     -0.00000
     12       8.4289     -0.00000
     13       8.9205     -0.00000
     14       8.9561     -0.00000
     15       9.7946     -0.00000
     16      10.0995     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3602      2.00000
      2      -3.9195      2.00000
      3      -1.4536      2.00000
      4       0.2104      2.00000
      5       2.7653      2.00000
      6       3.0686      2.00000
      7       3.8571      2.00000
      8       4.3763      2.00000
      9       5.4718      2.00000
     10       5.8736      2.00208
     11       7.1688     -0.00000
     12       7.5919     -0.00000
     13       8.7429     -0.00000
     14       9.2376     -0.00000
     15       9.7533     -0.00000
     16      10.2719     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0321      2.00000
      2      -3.5860      2.00000
      3      -2.0858      2.00000
      4      -0.4865      2.00000
      5       2.6065      2.00000
      6       3.3186      2.00000
      7       3.7237      2.00000
      8       4.9758      2.00000
      9       5.7391      2.00006
     10       6.0062      2.02438
     11       6.6660     -0.06063
     12       7.1387     -0.00000
     13       8.3509     -0.00000
     14       8.9131     -0.00000
     15       9.4468     -0.00000
     16      10.3649     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4983      2.00000
      2      -3.1098      2.00000
      3      -2.8535      2.00000
      4      -1.3920      2.00000
      5       2.9150      2.00000
      6       3.6852      2.00000
      7       4.0091      2.00000
      8       4.6433      2.00000
      9       5.4125      2.00000
     10       5.6539      2.00000
     11       6.7065     -0.04241
     12       7.3153     -0.00000
     13       8.0738     -0.00000
     14       8.5099     -0.00000
     15       8.9144     -0.00000
     16      10.1785     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7878      2.00000
      2      -3.7878      2.00000
      3      -2.2712      2.00000
      4      -2.2712      2.00000
      5       3.5439      2.00000
      6       3.5439      2.00000
      7       4.2373      2.00000
      8       4.2373      2.00000
      9       5.2784      2.00000
     10       5.2784      2.00000
     11       7.1973     -0.00000
     12       7.1973     -0.00000
     13       7.9878     -0.00000
     14       7.9878     -0.00000
     15       9.4429     -0.00000
     16       9.4429     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2125      2.00000
      2      -3.7384      2.00000
      3      -1.9901      2.00000
      4      -0.1889      2.00000
      5       2.8313      2.00000
      6       3.7131      2.00000
      7       4.0318      2.00000
      8       4.8458      2.00000
      9       4.9460      2.00000
     10       6.2256      1.96074
     11       7.2065     -0.00000
     12       7.8155     -0.00000
     13       7.8247     -0.00000
     14       8.8632     -0.00000
     15       9.2065     -0.00000
     16       9.8583     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1054      2.00000
      2      -3.6283      2.00000
      3      -2.0653      2.00000
      4      -0.2816      2.00000
      5       2.6637      2.00000
      6       2.9240      2.00000
      7       3.8380      2.00000
      8       5.1742      2.00000
      9       5.6478      2.00000
     10       6.2582      1.84111
     11       6.5305      0.04171
     12       7.3057     -0.00000
     13       8.1579     -0.00000
     14       9.2679     -0.00000
     15       9.8069     -0.00000
     16       9.8464     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7897      2.00000
      2      -3.3045      2.00000
      3      -2.3565      2.00000
      4      -0.6405      2.00000
      5       1.9985      2.00000
      6       2.8968      2.00000
      7       3.4506      2.00000
      8       4.6468      2.00000
      9       5.6579      2.00000
     10       5.8582      2.00146
     11       6.9070     -0.00119
     12       7.4395     -0.00000
     13       8.6681     -0.00000
     14       9.4588     -0.00000
     15       9.9388     -0.00000
     16      10.3518     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2846      2.00000
      2      -2.9818      2.00000
      3      -2.7152      2.00000
      4      -1.2975      2.00000
      5       1.9384      2.00000
      6       3.0069      2.00000
      7       3.2446      2.00000
      8       3.8810      2.00000
      9       4.9421      2.00000
     10       5.4363      2.00000
     11       7.6298     -0.00000
     12       8.0198     -0.00000
     13       8.9266     -0.00000
     14       9.6657     -0.00000
     15       9.8047     -0.00000
     16      10.5881     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6369      2.00000
      2      -3.6369      2.00000
      3      -2.0623      2.00000
      4      -2.0623      2.00000
      5       2.4235      2.00000
      6       2.4235      2.00000
      7       3.5089      2.00000
      8       3.5089      2.00000
      9       4.9284      2.00000
     10       4.9284      2.00000
     11       8.2033     -0.00000
     12       8.2033     -0.00000
     13       8.9850     -0.00000
     14       8.9850     -0.00000
     15      10.5363     -0.00000
     16      10.5363     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8080      2.00000
      2      -3.3840      2.00000
      3      -2.7937      2.00000
      4      -0.8967      2.00000
      5       3.0107      2.00000
      6       4.2065      2.00000
      7       4.5905      2.00000
      8       5.0443      2.00000
      9       5.2322      2.00000
     10       6.6472     -0.06722
     11       6.7466     -0.02581
     12       6.8373     -0.00553
     13       7.2724     -0.00000
     14       8.1595     -0.00000
     15       8.3384     -0.00000
     16       9.5831     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7075      2.00000
      2      -3.2775      2.00000
      3      -2.7811      2.00000
      4      -0.8929      2.00000
      5       2.9485      2.00000
      6       2.9848      2.00000
      7       4.1286      2.00000
      8       4.9950      2.00000
      9       5.5470      2.00000
     10       6.1292      2.07078
     11       6.4848      0.22587
     12       7.3529     -0.00000
     13       8.1878     -0.00000
     14       8.3504     -0.00000
     15       9.4971     -0.00000
     16       9.6468     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4156      2.00000
      2      -2.9686      2.00000
      3      -2.7986      2.00000
      4      -0.9624      2.00000
      5       1.9003      2.00000
      6       2.6094      2.00000
      7       3.4273      2.00000
      8       3.9595      2.00000
      9       5.0609      2.00000
     10       5.5902      2.00000
     11       7.6154     -0.00000
     12       7.9610     -0.00000
     13       9.2674     -0.00000
     14       9.5341     -0.00000
     15       9.9351     -0.00000
     16      10.2311     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9673      2.00000
      2      -3.0118      2.00000
      3      -2.4637      2.00000
      4      -1.2852      2.00000
      5       1.4194      2.00000
      6       2.2651      2.00000
      7       2.5354      2.00000
      8       3.5318      2.00000
      9       4.5663      2.00000
     10       5.3552      2.00000
     11       8.0359     -0.00000
     12       8.9329     -0.00000
     13       9.4463     -0.00000
     14       9.8690     -0.00000
     15      10.5306     -0.00000
     16      10.8990     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4463      2.00000
      2      -3.4463      2.00000
      3      -1.8561      2.00000
      4      -1.8561      2.00000
      5       1.6123      2.00000
      6       1.6123      2.00000
      7       2.8144      2.00000
      8       2.8144      2.00000
      9       4.9247      2.00000
     10       4.9247      2.00000
     11       8.5499     -0.00000
     12       8.5499     -0.00000
     13       9.9118     -0.00000
     14       9.9118     -0.00000
     15      10.7815     -0.00000
     16      10.7815     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4775      2.00000
      2      -3.3145      2.00000
      3      -3.2132      2.00000
      4      -1.1475      2.00000
      5       3.2872      2.00000
      6       4.6076      2.00000
      7       4.7079      2.00000
      8       5.3784      2.00000
      9       5.4965      2.00000
     10       5.7397      2.00006
     11       6.1345      2.07091
     12       6.8861     -0.00195
     13       7.2245     -0.00000
     14       7.7656     -0.00000
     15       8.0439     -0.00000
     16       9.7240     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3835      2.00000
      2      -3.2475      2.00000
      3      -3.1307      2.00000
      4      -1.1229      2.00000
      5       3.0391      2.00000
      6       3.4497      2.00000
      7       4.3530      2.00000
      8       4.4535      2.00000
      9       5.2218      2.00000
     10       6.0486      2.04161
     11       6.9178     -0.00092
     12       7.0249     -0.00005
     13       7.7421     -0.00000
     14       8.5174     -0.00000
     15       9.2379     -0.00000
     16       9.7348     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1158      2.00000
      2      -3.1359      2.00000
      3      -2.8439      2.00000
      4      -1.1192      2.00000
      5       2.0647      2.00000
      6       2.5653      2.00000
      7       3.0534      2.00000
      8       4.2705      2.00000
      9       4.6569      2.00000
     10       5.3562      2.00000
     11       7.3195     -0.00000
     12       8.8648     -0.00000
     13       9.0329     -0.00000
     14       9.7739     -0.00000
     15       9.8053     -0.00000
     16      10.2339     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7270      2.00000
      2      -3.1226      2.00000
      3      -2.3722      2.00000
      4      -1.3252      2.00000
      5       1.3522      2.00000
      6       1.8372      2.00000
      7       2.3777      2.00000
      8       3.3985      2.00000
      9       4.6974      2.00000
     10       5.2724      2.00000
     11       7.8220     -0.00000
     12       8.9217     -0.00000
     13       9.7086     -0.00000
     14      10.0227     -0.00000
     15      10.6747     -0.00000
     16      10.7630     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3373      2.00000
      2      -3.3373      2.00000
      3      -1.8069      2.00000
      4      -1.8069      2.00000
      5       1.2952      2.00000
      6       1.2952      2.00000
      7       2.6189      2.00000
      8       2.6189      2.00000
      9       5.0372      2.00000
     10       5.0372      2.00000
     11       8.4069     -0.00000
     12       8.4069     -0.00000
     13       9.7058     -0.00000
     14       9.7058     -0.00000
     15      11.2061     -0.00000
     16      11.2061     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7227      2.00000
      2      -3.5148      2.00000
      3      -2.9056      2.00000
      4      -0.7091      2.00000
      5       3.4331      2.00000
      6       4.2974      2.00000
      7       4.6346      2.00000
      8       4.9526      2.00000
      9       5.1403      2.00000
     10       6.0429      2.03906
     11       6.4066      0.76451
     12       6.5581     -0.02223
     13       7.0501     -0.00002
     14       8.4598     -0.00000
     15       8.5806     -0.00000
     16      10.2510     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6233      2.00000
      2      -3.4087      2.00000
      3      -2.8804      2.00000
      4      -0.7333      2.00000
      5       2.8454      2.00000
      6       3.5516      2.00000
      7       4.6031      2.00000
      8       4.7183      2.00000
      9       4.7659      2.00000
     10       6.1528      2.06764
     11       6.4767      0.26945
     12       6.8830     -0.00209
     13       8.0763     -0.00000
     14       8.3650     -0.00000
     15       9.6726     -0.00000
     16      10.1762     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3352      2.00000
      2      -3.1051      2.00000
      3      -2.8520      2.00000
      4      -0.8959      2.00000
      5       1.9120      2.00000
      6       2.7995      2.00000
      7       3.3766      2.00000
      8       4.5380      2.00000
      9       4.7849      2.00000
     10       5.4500      2.00000
     11       6.7909     -0.01300
     12       8.1837     -0.00000
     13       9.3521     -0.00000
     14       9.4619     -0.00000
     15       9.9121     -0.00000
     16      10.3281     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8968      2.00000
      2      -3.0246      2.00000
      3      -2.5740      2.00000
      4      -1.3339      2.00000
      5       1.4185      2.00000
      6       2.2425      2.00000
      7       2.6332      2.00000
      8       3.8738      2.00000
      9       4.9213      2.00000
     10       5.2056      2.00000
     11       7.3142     -0.00000
     12       8.5496     -0.00000
     13       9.5934     -0.00000
     14       9.7733     -0.00000
     15      10.1178     -0.00000
     16      10.9466     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4013      2.00000
      2      -3.4013      2.00000
      3      -1.9581      2.00000
      4      -1.9581      2.00000
      5       1.5513      2.00000
      6       1.5513      2.00000
      7       3.0546      2.00000
      8       3.0546      2.00000
      9       5.1358      2.00000
     10       5.1358      2.00000
     11       7.9167     -0.00000
     12       7.9167     -0.00000
     13       9.6159     -0.00000
     14       9.6159     -0.00000
     15      10.7797     -0.00000
     16      10.7797     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1377      2.00000
      2      -3.8733      2.00000
      3      -2.0977      2.00000
      4       0.0132      2.00000
      5       3.3229      2.00000
      6       3.7924      2.00000
      7       4.2103      2.00000
      8       4.7403      2.00000
      9       4.8854      2.00000
     10       5.5227      2.00000
     11       6.5632     -0.03063
     12       7.5946     -0.00000
     13       7.6908     -0.00000
     14       8.8714     -0.00000
     15       9.5521     -0.00000
     16      10.5119     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0312      2.00000
      2      -3.7631      2.00000
      3      -2.1499      2.00000
      4      -0.1472      2.00000
      5       2.6569      2.00000
      6       3.5260      2.00000
      7       4.1965      2.00000
      8       4.8974      2.00000
      9       5.0446      2.00000
     10       6.0790      2.05556
     11       6.4926      0.18700
     12       6.7128     -0.03959
     13       8.3641     -0.00000
     14       9.1398     -0.00000
     15       9.5045     -0.00000
     16      10.6338     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7173      2.00000
      2      -3.4388      2.00000
      3      -2.3800      2.00000
      4      -0.6518      2.00000
      5       2.0016      2.00000
      6       3.1880      2.00000
      7       4.2537      2.00000
      8       4.3342      2.00000
      9       5.1250      2.00000
     10       6.0590      2.04640
     11       6.3733      1.04368
     12       7.4063     -0.00000
     13       8.5912     -0.00000
     14       9.0378     -0.00000
     15      10.0832     -0.00000
     16      10.4327     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2170      2.00000
      2      -3.0181      2.00000
      3      -2.7775      2.00000
      4      -1.3945      2.00000
      5       1.8744      2.00000
      6       3.1680      2.00000
      7       3.3934      2.00000
      8       4.4391      2.00000
      9       5.1083      2.00000
     10       5.3878      2.00000
     11       6.8433     -0.00489
     12       7.9589     -0.00000
     13       8.4930     -0.00000
     14       9.4616     -0.00000
     15       9.7225     -0.00000
     16      10.4619     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5821      2.00000
      2      -3.5820      2.00000
      3      -2.1817      2.00000
      4      -2.1817      2.00000
      5       2.3157      2.00000
      6       2.3157      2.00000
      7       3.9554      2.00000
      8       3.9554      2.00000
      9       5.1571      2.00000
     10       5.1571      2.00000
     11       7.4103     -0.00000
     12       7.4103     -0.00000
     13       9.0708     -0.00000
     14       9.0708     -0.00000
     15      10.1068     -0.00000
     16      10.1068     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4296      2.00000
      2      -4.1092      2.00000
      3      -1.2929      2.00000
      4       0.5713      2.00000
      5       3.2116      2.00000
      6       3.4401      2.00000
      7       3.7449      2.00000
      8       4.4622      2.00000
      9       4.9118      2.00000
     10       5.0752      2.00000
     11       6.8873     -0.00190
     12       8.4004     -0.00000
     13       8.4716     -0.00000
     14       8.7406     -0.00000
     15      10.0241     -0.00000
     16      10.4500     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3193      2.00000
      2      -3.9965      2.00000
      3      -1.4930      2.00000
      4       0.2398      2.00000
      5       2.7827      2.00000
      6       3.6245      2.00000
      7       4.0774      2.00000
      8       4.1877      2.00000
      9       5.1632      2.00000
     10       5.6682      2.00001
     11       6.8254     -0.00697
     12       7.3915     -0.00000
     13       8.6300     -0.00000
     14       9.3101     -0.00000
     15       9.7104     -0.00000
     16      10.3018     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9918      2.00000
      2      -3.6627      2.00000
      3      -2.0798      2.00000
      4      -0.5367      2.00000
      5       2.5303      2.00000
      6       3.9102      2.00000
      7       4.1254      2.00000
      8       4.6895      2.00000
      9       5.3429      2.00000
     10       5.8804      2.00242
     11       6.6881     -0.05090
     12       6.8558     -0.00378
     13       8.6129     -0.00000
     14       8.7447     -0.00000
     15       9.2023     -0.00000
     16      10.4520     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4597      2.00000
      2      -3.1643      2.00000
      3      -2.8465      2.00000
      4      -1.4623      2.00000
      5       2.7661      2.00000
      6       4.2581      2.00000
      7       4.3323      2.00000
      8       4.5736      2.00000
      9       5.2852      2.00000
     10       5.7646      2.00013
     11       6.4224      0.63802
     12       7.2712     -0.00000
     13       7.7770     -0.00000
     14       8.5237     -0.00000
     15       8.7433     -0.00000
     16       9.8838     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7535      2.00000
      2      -3.7535      2.00000
      3      -2.3440      2.00000
      4      -2.3440      2.00000
      5       3.4069      2.00000
      6       3.4069      2.00000
      7       4.7359      2.00000
      8       4.7359      2.00000
      9       5.4329      2.00000
     10       5.4329      2.00000
     11       6.7370     -0.02942
     12       6.7370     -0.02942
     13       8.0345     -0.00000
     14       8.0345     -0.00000
     15       9.1349     -0.00000
     16       9.1349     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.835 -67.418   0.027  -0.018  -0.000   0.044  -0.029  -0.000
-67.418 116.527  -0.045   0.030   0.000  -0.072   0.048   0.000
  0.027  -0.045   9.196   0.001  -0.000  14.645   0.002  -0.000
 -0.018   0.030   0.001   9.199   0.000   0.002  14.650   0.000
 -0.000   0.000  -0.000   0.000   9.197  -0.000   0.000  14.647
  0.044  -0.072  14.645   0.002  -0.000  23.332   0.003  -0.000
 -0.029   0.048   0.002  14.650   0.000   0.003  23.340   0.000
 -0.000   0.000  -0.000   0.000  14.647  -0.000   0.000  23.335
 -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.087   0.064   0.000   0.012  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.043  -0.030  -0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.087   0.043   2.632  -0.075   0.000  -0.640   0.015   0.000   0.000   0.001  -0.031   0.000  -0.006
  0.064  -0.030  -0.075   2.515  -0.000   0.015  -0.627   0.000   0.000   0.057  -0.120   0.000   0.007
  0.000   0.000   0.000   0.000   2.666  -0.000   0.000  -0.673   0.100   0.000   0.000   0.014   0.000
  0.012  -0.011  -0.640   0.015  -0.000   0.188  -0.003   0.000   0.000   0.000   0.007  -0.000   0.002
 -0.010   0.008   0.015  -0.627   0.000  -0.003   0.184   0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.673   0.000   0.000   0.201  -0.025   0.000  -0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.100   0.000  -0.000  -0.025   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000   0.001   0.057  -0.000   0.000  -0.014   0.000   0.000   0.008  -0.003  -0.000   0.001
  0.002  -0.001  -0.031  -0.120   0.000   0.007   0.030  -0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.014   0.000  -0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1096: real time    0.1097
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.45279    -7.45279    -7.45279
  Ewald    -191.07399  -207.76879  -235.34798     0.00000    -0.68556    -0.00000
  Hartree    19.57130    14.20521    -1.82444    -0.00000     0.66015    -0.00000
  E(xc)     -79.76986   -79.81447   -80.03993    -0.00000     0.00794     0.00000
  Local    -136.87446  -116.08689   -72.29670     0.00000    -0.82181     0.00000
  n-local   331.14917   331.06522   331.53388     0.38852     0.12794    -0.55936
  augment   -68.55057   -68.78985   -68.88761    -0.00000    -0.16101     0.00000
  Kinetic   132.93331   134.64055   134.26198     0.72942     0.84757    -0.35711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06790    -0.00182    -0.05358     0.00000    -0.02479     0.00000
  in kB      -0.85018    -0.02276    -0.67089     0.00000    -0.31038     0.00000
  external pressure =       -0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.95
      direct lattice vectors                 reciprocal lattice vectors
     4.410555751  0.000000000  0.000000000     0.226728797  0.000000000  0.000000000
     0.000000000  4.525404001 -0.065648643     0.000000000  0.220360943 -0.042311717
     0.000000000  1.227477081  6.392744828     0.000000000  0.002262940  0.155992820

  length of vectors
     4.410555751  4.525880148  6.509522750     0.226728797  0.224386333  0.156009233


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.542E-13 0.863E+01 -.218E+02   -.373E-14 -.123E+02 0.243E+02   0.000E+00 0.374E+01 -.253E+01   -.581E-15 0.880E-04 0.187E-03
   -.407E-13 -.410E+01 -.244E+02   0.264E-14 0.713E+01 0.293E+02   0.000E+00 -.301E+01 -.489E+01   0.336E-15 -.357E-03 0.215E-03
   -.481E-13 0.410E+01 0.244E+02   -.424E-14 -.713E+01 -.293E+02   0.000E+00 0.301E+01 0.489E+01   -.463E-15 0.357E-03 -.215E-03
   -.326E-13 -.863E+01 0.218E+02   0.472E-14 0.123E+02 -.243E+02   0.000E+00 -.374E+01 0.253E+01   0.667E-15 -.880E-04 -.187E-03
 -----------------------------------------------------------------------------------------------
   -.176E-12 0.336E-05 0.191E-04   -.615E-15 -.178E-14 0.000E+00   0.000E+00 -.444E-15 0.000E+00   -.420E-16 0.152E-09 -.282E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30792      3.82313      4.31911         0.000000      0.038667     -0.031897
      1.10264      1.23352      4.85794         0.000000      0.018087     -0.000010
      3.30792      4.51936      1.46916         0.000000     -0.018087      0.000010
      1.10264      1.92975      2.00799         0.000000     -0.038667      0.031897
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11153023 eV

  energy  without entropy=      -16.11557254  energy(sigma->0) =      -16.11287767
 
 d Force = 0.6453237E-03[ 0.691E-03, 0.600E-03]  d Energy = 0.7332069E-03-0.879E-04
 d Force =-0.4469872E+00[-0.450E+00,-0.444E+00]  d Ewald  =-0.9849508E+00 0.538E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0064: real time    0.0064
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.5385: real time    4.6757


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0083
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8469: real time    0.8512
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8618: real time    0.8714

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2483596E-02  (-0.3434011E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2061849 magnetization 

 Broyden mixing:
  rms(total) = 0.23410E-01    rms(broyden)= 0.23409E-01
  rms(prec ) = 0.44787E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.41674313
  Ewald energy   TEWEN  =      -632.22364503
  -Hartree energ DENC   =       -32.68759124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88757917
  PAW double counting   =      1127.74770363     -912.11550169
  entropy T*S    EENTRO =         0.00358319
  eigenvalues    EBANDS =        24.66297680
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11401310 eV

  energy without entropy =      -16.11759628  energy(sigma->0) =      -16.11520749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9586: real time    0.9631
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9722: real time    0.9859

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.6059544E-03  (-0.1020389E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2075001 magnetization 

 Broyden mixing:
  rms(total) = 0.14683E-01    rms(broyden)= 0.14683E-01
  rms(prec ) = 0.27831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2942
  1.2942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.41674313
  Ewald energy   TEWEN  =      -632.22364503
  -Hartree energ DENC   =       -32.80239647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89714869
  PAW double counting   =      1130.26924507     -914.63849840
  entropy T*S    EENTRO =         0.00362128
  eigenvalues    EBANDS =        24.78937467
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11340714 eV

  energy without entropy =      -16.11702843  energy(sigma->0) =      -16.11461424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9282: real time    0.9314
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9420: real time    0.9541

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.8149537E-03  (-0.1318162E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2046775 magnetization 

 Broyden mixing:
  rms(total) = 0.33240E-02    rms(broyden)= 0.33240E-02
  rms(prec ) = 0.61267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6393
  0.9283  2.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.41674313
  Ewald energy   TEWEN  =      -632.22364503
  -Hartree energ DENC   =       -32.94187111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91183006
  PAW double counting   =      1125.14421501     -909.51541027
  entropy T*S    EENTRO =         0.00364918
  eigenvalues    EBANDS =        24.94625968
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11259219 eV

  energy without entropy =      -16.11624136  energy(sigma->0) =      -16.11380858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9744: real time    0.9798
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    1.0042

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.1434862E-04  (-0.1341833E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038219 magnetization 

 Broyden mixing:
  rms(total) = 0.21565E-02    rms(broyden)= 0.21565E-02
  rms(prec ) = 0.25658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  2.3278  1.0689  1.0689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.41674313
  Ewald energy   TEWEN  =      -632.22364503
  -Hartree energ DENC   =       -32.97206930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91560620
  PAW double counting   =      1124.99527182     -909.36515525
  entropy T*S    EENTRO =         0.00365313
  eigenvalues    EBANDS =        24.97893256
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11257784 eV

  energy without entropy =      -16.11623097  energy(sigma->0) =      -16.11379555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6214: real time    0.6234
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6269: real time    0.6374

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2853663E-05  (-0.5854313E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.41674313
  Ewald energy   TEWEN  =      -632.22364503
  -Hartree energ DENC   =       -32.96997149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91564191
  PAW double counting   =      1126.40421836     -910.77239803
  entropy T*S    EENTRO =         0.00365216
  eigenvalues    EBANDS =        24.97516483
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11258069 eV

  energy without entropy =      -16.11623285  energy(sigma->0) =      -16.11379808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.5224       2 -86.6270       3 -86.6270       4 -86.5224
 
 
 
 E-fermi :   6.3259     XC(G=0):  -9.2623     alpha+bet :-11.1373


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8608      2.00000
      2      -3.5140      2.00000
      3      -0.9120      2.00000
      4      -0.0182      2.00000
      5       2.1557      2.00000
      6       2.9165      2.00000
      7       3.6674      2.00000
      8       4.2535      2.00000
      9       4.9135      2.00000
     10       6.2243      1.74851
     11       8.3880     -0.00000
     12       9.0104     -0.00000
     13       9.1134     -0.00000
     14       9.1999     -0.00000
     15       9.4473     -0.00000
     16       9.8996     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7482      2.00000
      2      -3.4055      2.00000
      3      -1.3108      2.00000
      4      -0.0813      2.00000
      5       2.0303      2.00000
      6       3.0895      2.00000
      7       3.6803      2.00000
      8       4.4953      2.00000
      9       5.0461      2.00000
     10       5.8112      2.00166
     11       8.4178     -0.00000
     12       8.7949     -0.00000
     13       9.1083     -0.00000
     14       9.3342     -0.00000
     15       9.3418     -0.00000
     16       9.7056     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4126      2.00000
      2      -3.0860      2.00000
      3      -2.1987      2.00000
      4      -0.4122      2.00000
      5       1.9166      2.00000
      6       3.4585      2.00000
      7       3.9179      2.00000
      8       4.9304      2.00000
      9       5.0619      2.00000
     10       5.3191      2.00000
     11       7.6523     -0.00000
     12       7.8572     -0.00000
     13       9.0445     -0.00000
     14       9.1039     -0.00000
     15       9.6449     -0.00000
     16       9.7772     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8619      2.00000
      2      -3.2088      2.00000
      3      -2.5467      2.00000
      4      -1.0866      2.00000
      5       2.1955      2.00000
      6       3.5280      2.00000
      7       4.4423      2.00000
      8       4.4430      2.00000
      9       5.4346      2.00000
     10       5.5515      2.00000
     11       6.8175     -0.00279
     12       7.1186     -0.00000
     13       8.2998     -0.00000
     14       8.3789     -0.00000
     15       9.7284     -0.00000
     16       9.8179     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1137      2.00000
      2      -4.1137      2.00000
      3      -1.8625      2.00000
      4      -1.8625      2.00000
      5       2.8163      2.00000
      6       2.8163      2.00000
      7       4.9308      2.00000
      8       4.9308      2.00000
      9       5.1961      2.00000
     10       5.1961      2.00000
     11       6.9241     -0.00020
     12       6.9241     -0.00020
     13       7.8114     -0.00000
     14       7.8114     -0.00000
     15       9.8364     -0.00000
     16       9.8364     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7618      2.00000
      2      -3.4374      2.00000
      3      -1.2960      2.00000
      4      -0.0414      2.00000
      5       1.9884      2.00000
      6       3.0341      2.00000
      7       3.7393      2.00000
      8       4.7621      2.00000
      9       5.0109      2.00000
     10       5.9896      2.03873
     11       8.2655     -0.00000
     12       8.6097     -0.00000
     13       8.7901     -0.00000
     14       9.0162     -0.00000
     15       9.5271     -0.00000
     16       9.7578     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6501      2.00000
      2      -3.3298      2.00000
      3      -1.5503      2.00000
      4      -0.1617      2.00000
      5       1.9543      2.00000
      6       2.8200      2.00000
      7       4.1630      2.00000
      8       4.3139      2.00000
      9       5.6185      2.00001
     10       5.7061      2.00011
     11       7.4546     -0.00000
     12       8.4834     -0.00000
     13       8.8679     -0.00000
     14       9.4530     -0.00000
     15       9.5041     -0.00000
     16       9.8580     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3177      2.00000
      2      -3.0137      2.00000
      3      -2.2554      2.00000
      4      -0.5024      2.00000
      5       2.0083      2.00000
      6       2.6816      2.00000
      7       4.1578      2.00000
      8       4.6499      2.00000
      9       5.2045      2.00000
     10       5.6881      2.00006
     11       6.9354     -0.00014
     12       8.2070     -0.00000
     13       8.4320     -0.00000
     14       9.3461     -0.00000
     15       9.7307     -0.00000
     16      10.3216     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7744      2.00000
      2      -3.1722      2.00000
      3      -2.4892      2.00000
      4      -1.1015      2.00000
      5       2.2739      2.00000
      6       2.9507      2.00000
      7       3.8394      2.00000
      8       4.5081      2.00000
      9       4.7943      2.00000
     10       5.5958      2.00000
     11       6.9659     -0.00006
     12       8.0614     -0.00000
     13       8.1859     -0.00000
     14       8.8980     -0.00000
     15       9.6857     -0.00000
     16      10.0977     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0423      2.00000
      2      -4.0423      2.00000
      3      -1.8260      2.00000
      4      -1.8260      2.00000
      5       2.8180      2.00000
      6       2.8180      2.00000
      7       3.8261      2.00000
      8       3.8261      2.00000
      9       5.2270      2.00000
     10       5.2270      2.00000
     11       7.3792     -0.00000
     12       7.3792     -0.00000
     13       8.6497     -0.00000
     14       8.6497     -0.00000
     15       9.6764     -0.00000
     16       9.6764     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4743      2.00000
      2      -3.2345      2.00000
      3      -2.0781      2.00000
      4      -0.3459      2.00000
      5       1.9337      2.00000
      6       3.3757      2.00000
      7       4.0877      2.00000
      8       5.2709      2.00000
      9       5.2988      2.00000
     10       5.6973      2.00008
     11       7.4790     -0.00000
     12       7.6654     -0.00000
     13       8.2566     -0.00000
     14       8.9693     -0.00000
     15       9.1443     -0.00000
     16       9.7486     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3657      2.00000
      2      -3.1299      2.00000
      3      -2.1565      2.00000
      4      -0.4465      2.00000
      5       2.0166      2.00000
      6       2.6470      2.00000
      7       4.2687      2.00000
      8       4.9816      2.00000
      9       5.2441      2.00000
     10       5.9457      2.02173
     11       6.8364     -0.00182
     12       7.9492     -0.00000
     13       8.1924     -0.00000
     14       9.0834     -0.00000
     15       9.4737     -0.00000
     16      10.2319     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0442      2.00000
      2      -2.8231      2.00000
      3      -2.4808      2.00000
      4      -0.7327      2.00000
      5       2.0959      2.00000
      6       2.2741      2.00000
      7       3.5490      2.00000
      8       4.3450      2.00000
      9       4.9072      2.00000
     10       5.9828      2.03578
     11       6.9863     -0.00003
     12       7.6769     -0.00000
     13       8.4500     -0.00000
     14       9.4196     -0.00000
     15      10.4063     -0.00000
     16      10.7987     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5262      2.00000
      2      -3.1070      2.00000
      3      -2.3399      2.00000
      4      -1.1667      2.00000
      5       1.9995      2.00000
      6       2.6143      2.00000
      7       3.2406      2.00000
      8       3.6727      2.00000
      9       4.1305      2.00000
     10       5.1717      2.00000
     11       7.7285     -0.00000
     12       8.0440     -0.00000
     13       8.6779     -0.00000
     14       9.7543     -0.00000
     15      10.2193     -0.00000
     16      11.1595     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8503      2.00000
      2      -3.8503      2.00000
      3      -1.7448      2.00000
      4      -1.7448      2.00000
      5       2.3562      2.00000
      6       2.3562      2.00000
      7       3.3298      2.00000
      8       3.3298      2.00000
      9       4.2934      2.00000
     10       4.2934      2.00000
     11       8.1802     -0.00000
     12       8.1802     -0.00000
     13       9.1266     -0.00000
     14       9.1266     -0.00000
     15      10.6922     -0.00000
     16      10.6922     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0483      2.00000
      2      -3.1976      2.00000
      3      -2.6254      2.00000
      4      -0.8693      2.00000
      5       2.2353      2.00000
      6       3.8845      2.00000
      7       4.4303      2.00000
      8       4.6817      2.00000
      9       5.4960      2.00000
     10       6.4216      0.28363
     11       6.6658     -0.03713
     12       6.7889     -0.00508
     13       8.1633     -0.00000
     14       8.3417     -0.00000
     15       8.4764     -0.00000
     16       9.7464     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9455      2.00000
      2      -3.1206      2.00000
      3      -2.5975      2.00000
      4      -0.8849      2.00000
      5       2.3388      2.00000
      6       2.8333      2.00000
      7       4.3652      2.00000
      8       4.4469      2.00000
      9       5.0855      2.00000
     10       6.0001      2.04348
     11       6.8044     -0.00369
     12       7.7667     -0.00000
     13       8.0345     -0.00000
     14       8.4196     -0.00000
     15       9.4094     -0.00000
     16      10.0405     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6454      2.00000
      2      -2.9832      2.00000
      3      -2.4986      2.00000
      4      -0.9888      2.00000
      5       1.9132      2.00000
      6       2.6256      2.00000
      7       3.2337      2.00000
      8       3.7600      2.00000
      9       4.3768      2.00000
     10       5.4474      2.00000
     11       7.2901     -0.00000
     12       7.8845     -0.00000
     13       8.7749     -0.00000
     14       9.6986     -0.00000
     15      10.0558     -0.00000
     16      11.1279     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1780      2.00000
      2      -3.1370      2.00000
      3      -2.1731      2.00000
      4      -1.2584      2.00000
      5       1.5391      2.00000
      6       2.3380      2.00000
      7       2.9451      2.00000
      8       3.2799      2.00000
      9       3.8469      2.00000
     10       4.5637      2.00000
     11       7.1432     -0.00000
     12       8.1346     -0.00000
     13       9.4050     -0.00000
     14      10.9518     -0.00000
     15      11.2014     -0.00000
     16      11.4971     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6191      2.00000
      2      -3.6191      2.00000
      3      -1.6892      2.00000
      4      -1.6892      2.00000
      5       1.7104      2.00000
      6       1.7104      2.00000
      7       3.1759      2.00000
      8       3.1759      2.00000
      9       3.8708      2.00000
     10       3.8708      2.00000
     11       7.4888     -0.00000
     12       7.4888     -0.00000
     13      10.6002     -0.00000
     14      10.6002     -0.00000
     15      11.6891     -0.00000
     16      11.6891     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7512      2.00000
      2      -3.5253      2.00000
      3      -2.5445      2.00000
      4      -1.1628      2.00000
      5       2.5094      2.00000
      6       3.9782      2.00000
      7       4.2480      2.00000
      8       5.2781      2.00000
      9       5.3733      2.00000
     10       5.6537      2.00002
     11       6.6284     -0.05414
     12       7.5062     -0.00000
     13       7.5714     -0.00000
     14       7.9118     -0.00000
     15       8.3051     -0.00000
     16       9.7486     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6539      2.00000
      2      -3.4537      2.00000
      3      -2.4932      2.00000
      4      -1.1390      2.00000
      5       2.6028      2.00000
      6       3.1093      2.00000
      7       4.0146      2.00000
      8       4.0533      2.00000
      9       5.1623      2.00000
     10       6.2028      1.85357
     11       6.7585     -0.00911
     12       7.4471     -0.00000
     13       7.8923     -0.00000
     14       8.7112     -0.00000
     15       9.3746     -0.00000
     16       9.6629     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3737      2.00000
      2      -3.2898      2.00000
      3      -2.3525      2.00000
      4      -1.1277      2.00000
      5       1.9740      2.00000
      6       2.6961      2.00000
      7       3.0512      2.00000
      8       3.8589      2.00000
      9       4.0092      2.00000
     10       5.0187      2.00000
     11       7.3089     -0.00000
     12       8.6232     -0.00000
     13       8.6482     -0.00000
     14       9.1565     -0.00000
     15      10.6654     -0.00000
     16      10.8113     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9547      2.00000
      2      -3.2379      2.00000
      3      -2.0975      2.00000
      4      -1.2897      2.00000
      5       1.4045      2.00000
      6       1.9991      2.00000
      7       2.9940      2.00000
      8       3.4103      2.00000
      9       3.5286      2.00000
     10       4.3760      2.00000
     11       6.9594     -0.00007
     12       7.8227     -0.00000
     13      10.4427     -0.00000
     14      10.6026     -0.00000
     15      11.4688     -0.00000
     16      11.8519      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5059      2.00000
      2      -3.5059      2.00000
      3      -1.6829      2.00000
      4      -1.6829      2.00000
      5       1.4860      2.00000
      6       1.4860      2.00000
      7       2.9574      2.00000
      8       2.9574      2.00000
      9       3.9244      2.00000
     10       3.9244      2.00000
     11       7.1684     -0.00000
     12       7.1684     -0.00000
     13      11.4500     -0.00000
     14      11.4500     -0.00000
     15      11.6593     -0.00000
     16      11.6593     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7759      2.00000
      2      -3.7772      2.00000
      3      -0.9304      2.00000
      4       0.2833      2.00000
      5       2.4309      2.00000
      6       3.0110      2.00000
      7       3.4621      2.00000
      8       4.3836      2.00000
      9       4.7016      2.00000
     10       6.2001      1.86517
     11       7.8900     -0.00000
     12       8.2098     -0.00000
     13       8.8516     -0.00000
     14       9.4688     -0.00000
     15       9.8963     -0.00000
     16      10.1127     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6637      2.00000
      2      -3.6671      2.00000
      3      -1.2977      2.00000
      4       0.1126      2.00000
      5       2.3235      2.00000
      6       3.1869      2.00000
      7       3.5100      2.00000
      8       4.5279      2.00000
      9       4.9295      2.00000
     10       5.9976      2.04234
     11       7.9078     -0.00000
     12       8.3105     -0.00000
     13       8.6991     -0.00000
     14       9.1552     -0.00000
     15       9.5546     -0.00000
     16       9.9654     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3295      2.00000
      2      -3.3419      2.00000
      3      -2.1489      2.00000
      4      -0.4316      2.00000
      5       2.2993      2.00000
      6       3.5786      2.00000
      7       3.7922      2.00000
      8       4.8293      2.00000
      9       5.3352      2.00000
     10       5.4573      2.00000
     11       7.5696     -0.00000
     12       7.8432     -0.00000
     13       8.2169     -0.00000
     14       8.7356     -0.00000
     15       9.5517     -0.00000
     16       9.7436     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7817      2.00000
      2      -3.1594      2.00000
      3      -2.7705      2.00000
      4      -1.2425      2.00000
      5       2.6395      2.00000
      6       3.8312      2.00000
      7       4.2984      2.00000
      8       4.6872      2.00000
      9       5.3213      2.00000
     10       5.6862      2.00006
     11       6.7400     -0.01263
     12       7.0214     -0.00001
     13       8.1706     -0.00000
     14       8.5696     -0.00000
     15       8.8202     -0.00000
     16       9.3084     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.0395      2.00000
      2      -4.0395      2.00000
      3      -2.0757      2.00000
      4      -2.0757      2.00000
      5       3.2554      2.00000
      6       3.2554      2.00000
      7       4.8777      2.00000
      8       4.8777      2.00000
      9       5.2981      2.00000
     10       5.2981      2.00000
     11       6.6788     -0.03166
     12       6.6788     -0.03166
     13       8.0969     -0.00000
     14       8.0969     -0.00000
     15       8.9780     -0.00000
     16       8.9780     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6976      2.00000
      2      -3.6440      2.00000
      3      -1.2351      2.00000
      4       0.0948      2.00000
      5       2.1133      2.00000
      6       3.1093      2.00000
      7       3.5662      2.00000
      8       4.7094      2.00000
      9       4.8344      2.00000
     10       6.3751      0.59657
     11       7.9467     -0.00000
     12       8.4275     -0.00000
     13       9.0059     -0.00000
     14       9.1048     -0.00000
     15       9.4998     -0.00000
     16       9.5490     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5863      2.00000
      2      -3.5347      2.00000
      3      -1.5058      2.00000
      4      -0.0300      2.00000
      5       2.1316      2.00000
      6       2.7393      2.00000
      7       3.8866      2.00000
      8       4.3563      2.00000
      9       5.6548      2.00002
     10       6.0750      2.07066
     11       7.5669     -0.00000
     12       8.0625     -0.00000
     13       8.7791     -0.00000
     14       9.2558     -0.00000
     15       9.5163     -0.00000
     16       9.9580     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2553      2.00000
      2      -3.2123      2.00000
      3      -2.2157      2.00000
      4      -0.4653      2.00000
      5       2.2732      2.00000
      6       2.5997      2.00000
      7       3.7856      2.00000
      8       5.0265      2.00000
      9       5.3165      2.00000
     10       5.8213      2.00209
     11       6.8892     -0.00050
     12       8.0530     -0.00000
     13       8.3950     -0.00000
     14       8.9894     -0.00000
     15       9.8197     -0.00000
     16      10.4067     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7149      2.00000
      2      -3.1335      2.00000
      3      -2.6628      2.00000
      4      -1.1857      2.00000
      5       2.6177      2.00000
      6       2.8691      2.00000
      7       4.0084      2.00000
      8       4.5790      2.00000
      9       4.8163      2.00000
     10       5.4381      2.00000
     11       6.7301     -0.01492
     12       8.1233     -0.00000
     13       8.4114     -0.00000
     14       8.8052     -0.00000
     15       9.6994     -0.00000
     16      10.1299     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9883      2.00000
      2      -3.9883      2.00000
      3      -1.9761      2.00000
      4      -1.9761      2.00000
      5       3.0510      2.00000
      6       3.0510      2.00000
      7       4.0068      2.00000
      8       4.0068      2.00000
      9       4.9435      2.00000
     10       4.9435      2.00000
     11       7.2444     -0.00000
     12       7.2444     -0.00000
     13       9.1973     -0.00000
     14       9.1973     -0.00000
     15       9.3692     -0.00000
     16       9.3692     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4294      2.00000
      2      -3.3824      2.00000
      3      -1.9848      2.00000
      4      -0.3916      2.00000
      5       1.9710      2.00000
      6       3.4336      2.00000
      7       4.0040      2.00000
      8       5.1271      2.00000
      9       5.2934      2.00000
     10       6.2781      1.39143
     11       7.5949     -0.00000
     12       7.8736     -0.00000
     13       7.8903     -0.00000
     14       8.7524     -0.00000
     15       8.9155     -0.00000
     16       9.9842     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3213      2.00000
      2      -3.2755      2.00000
      3      -2.0820      2.00000
      4      -0.4527      2.00000
      5       2.0674      2.00000
      6       2.5778      2.00000
      7       4.0232      2.00000
      8       5.1041      2.00000
      9       5.7939      2.00110
     10       6.0605      2.06812
     11       6.7255     -0.01609
     12       7.7329     -0.00000
     13       8.1736     -0.00000
     14       9.2830     -0.00000
     15       9.4463     -0.00000
     16      10.0980     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0015      2.00000
      2      -2.9611      2.00000
      3      -2.4401      2.00000
      4      -0.6893      2.00000
      5       1.9499      2.00000
      6       2.3821      2.00000
      7       3.2651      2.00000
      8       4.7036      2.00000
      9       5.1850      2.00000
     10       5.7836      2.00086
     11       6.8692     -0.00083
     12       8.1270     -0.00000
     13       8.5571     -0.00000
     14       9.6159     -0.00000
     15      10.2175     -0.00000
     16      10.4900     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4866      2.00000
      2      -3.0780      2.00000
      3      -2.4576      2.00000
      4      -1.1724      2.00000
      5       1.9243      2.00000
      6       2.6698      2.00000
      7       3.1660      2.00000
      8       3.7360      2.00000
      9       4.3457      2.00000
     10       4.9260      2.00000
     11       7.8684     -0.00000
     12       8.5228     -0.00000
     13       9.3910     -0.00000
     14       9.6388     -0.00000
     15      10.0991     -0.00000
     16      10.8031     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8160      2.00000
      2      -3.8160      2.00000
      3      -1.8228      2.00000
      4      -1.8228      2.00000
      5       2.3501      2.00000
      6       2.3501      2.00000
      7       3.4742      2.00000
      8       3.4742      2.00000
      9       4.1218      2.00000
     10       4.1218      2.00000
     11       8.6859     -0.00000
     12       8.6859     -0.00000
     13       9.3012     -0.00000
     14       9.3012     -0.00000
     15      10.6433     -0.00000
     16      10.6433     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0135      2.00000
      2      -3.2050      2.00000
      3      -2.6662      2.00000
      4      -0.9668      2.00000
      5       2.2026      2.00000
      6       3.9347      2.00000
      7       4.6009      2.00000
      8       5.2154      2.00000
      9       5.4036      2.00000
     10       6.3727      0.61512
     11       6.6771     -0.03236
     12       6.8820     -0.00060
     13       7.7192     -0.00000
     14       8.1685     -0.00000
     15       8.1771     -0.00000
     16      10.3317     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9114      2.00000
      2      -3.1128      2.00000
      3      -2.6576      2.00000
      4      -0.9594      2.00000
      5       2.2785      2.00000
      6       2.8139      2.00000
      7       4.2831      2.00000
      8       5.0253      2.00000
      9       5.3877      2.00000
     10       5.9785      2.03396
     11       6.4825      0.02861
     12       7.3721     -0.00000
     13       8.2843     -0.00000
     14       8.5053     -0.00000
     15       9.2717     -0.00000
     16      10.3083     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6132      2.00000
      2      -2.9228      2.00000
      3      -2.6191      2.00000
      4      -1.0022      2.00000
      5       1.7949      2.00000
      6       2.4785      2.00000
      7       3.3272      2.00000
      8       3.7864      2.00000
      9       4.8151      2.00000
     10       5.3113      2.00000
     11       7.4970     -0.00000
     12       7.9450     -0.00000
     13       9.3382     -0.00000
     14       9.6743     -0.00000
     15       9.9583     -0.00000
     16      10.5530     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1494      2.00000
      2      -3.1018      2.00000
      3      -2.2587      2.00000
      4      -1.2442      2.00000
      5       1.4057      2.00000
      6       2.2429      2.00000
      7       2.8476      2.00000
      8       3.3866      2.00000
      9       3.8503      2.00000
     10       4.6804      2.00000
     11       7.8236     -0.00000
     12       8.9362     -0.00000
     13       9.5254     -0.00000
     14      10.1856     -0.00000
     15      10.8326     -0.00000
     16      11.2609     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5940      2.00000
      2      -3.5940      2.00000
      3      -1.7200      2.00000
      4      -1.7200      2.00000
      5       1.6367      2.00000
      6       1.6367      2.00000
      7       3.0220      2.00000
      8       3.0220      2.00000
      9       4.0124      2.00000
     10       4.0124      2.00000
     11       8.3518     -0.00000
     12       8.3518     -0.00000
     13      10.3597     -0.00000
     14      10.3597     -0.00000
     15      11.1008     -0.00000
     16      11.1008     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6783      2.00000
      2      -3.4715      2.00000
      3      -2.8293      2.00000
      4      -1.1151      2.00000
      5       2.6059      2.00000
      6       4.3343      2.00000
      7       4.5541      2.00000
      8       5.3431      2.00000
      9       5.3698      2.00000
     10       5.6422      2.00001
     11       6.3797      0.56204
     12       6.9301     -0.00017
     13       7.2861     -0.00000
     14       7.9883     -0.00000
     15       8.1250     -0.00000
     16      10.2877     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5821      2.00000
      2      -3.3998      2.00000
      3      -2.7664      2.00000
      4      -1.0967      2.00000
      5       2.5985      2.00000
      6       3.2489      2.00000
      7       4.1293      2.00000
      8       4.4720      2.00000
      9       5.0345      2.00000
     10       6.1003      2.06761
     11       6.7962     -0.00438
     12       7.0450     -0.00000
     13       7.9006     -0.00000
     14       8.5187     -0.00000
     15       9.2367     -0.00000
     16      10.1622     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3057      2.00000
      2      -3.2414      2.00000
      3      -2.5790      2.00000
      4      -1.1069      2.00000
      5       1.9241      2.00000
      6       2.5789      2.00000
      7       3.3543      2.00000
      8       3.5726      2.00000
      9       4.6645      2.00000
     10       4.8750      2.00000
     11       7.2863     -0.00000
     12       8.5660     -0.00000
     13       9.1646     -0.00000
     14       9.2320     -0.00000
     15       9.9927     -0.00000
     16      10.8351     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8955      2.00000
      2      -3.2040      2.00000
      3      -2.2344      2.00000
      4      -1.3099      2.00000
      5       1.3231      2.00000
      6       1.8767      2.00000
      7       2.7842      2.00000
      8       3.6469      2.00000
      9       3.7115      2.00000
     10       4.6074      2.00000
     11       7.3287     -0.00000
     12       8.3807     -0.00000
     13       9.9068     -0.00000
     14      10.5575     -0.00000
     15      10.9116     -0.00000
     16      11.2412     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4627      2.00000
      2      -3.4627      2.00000
      3      -1.7496      2.00000
      4      -1.7496      2.00000
      5       1.3498      2.00000
      6       1.3498      2.00000
      7       2.9137      2.00000
      8       2.9137      2.00000
      9       4.1891      2.00000
     10       4.1891      2.00000
     11       7.7124     -0.00000
     12       7.7124     -0.00000
     13      10.5023     -0.00000
     14      10.5023     -0.00000
     15      11.5231     -0.00000
     16      11.5231     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9277      2.00000
      2      -3.2983      2.00000
      3      -2.9174      2.00000
      4      -0.6773      2.00000
      5       2.7934      2.00000
      6       4.0140      2.00000
      7       4.2531      2.00000
      8       4.9119      2.00000
      9       5.3501      2.00000
     10       6.2849      1.33896
     11       6.4139      0.32897
     12       6.5253     -0.04971
     13       7.3034     -0.00000
     14       8.5875     -0.00000
     15       8.6286     -0.00000
     16      10.0068     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8261      2.00000
      2      -3.2003      2.00000
      3      -2.8927      2.00000
      4      -0.7216      2.00000
      5       2.6601      2.00000
      6       3.1914      2.00000
      7       4.2686      2.00000
      8       4.3546      2.00000
      9       4.9222      2.00000
     10       6.0573      2.06729
     11       6.7222     -0.01696
     12       7.3446     -0.00000
     13       8.0359     -0.00000
     14       8.2599     -0.00000
     15       9.1672     -0.00000
     16      10.4217     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5303      2.00000
      2      -2.9789      2.00000
      3      -2.8149      2.00000
      4      -0.9235      2.00000
      5       1.9080      2.00000
      6       3.0644      2.00000
      7       3.3530      2.00000
      8       3.5053      2.00000
      9       4.6340      2.00000
     10       5.4193      2.00000
     11       7.1938     -0.00000
     12       7.8539     -0.00000
     13       8.7568     -0.00000
     14       9.3526     -0.00000
     15       9.9249     -0.00000
     16      11.1563     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0737      2.00000
      2      -3.1069      2.00000
      3      -2.4065      2.00000
      4      -1.3327      2.00000
      5       1.4666      2.00000
      6       2.2064      2.00000
      7       2.9969      2.00000
      8       3.7645      2.00000
      9       4.2307      2.00000
     10       4.6024      2.00000
     11       7.2601     -0.00000
     12       7.9264     -0.00000
     13       9.2463     -0.00000
     14      10.4350     -0.00000
     15      10.8528     -0.00000
     16      11.1572     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5410      2.00000
      2      -3.5410      2.00000
      3      -1.8601      2.00000
      4      -1.8601      2.00000
      5       1.5645      2.00000
      6       1.5645      2.00000
      7       3.3859      2.00000
      8       3.3859      2.00000
      9       4.2422      2.00000
     10       4.2422      2.00000
     11       7.4863     -0.00000
     12       7.4863     -0.00000
     13      10.0392     -0.00000
     14      10.0392     -0.00000
     15      11.2560     -0.00000
     16      11.2560     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3558      2.00000
      2      -3.5480      2.00000
      3      -2.1763      2.00000
      4      -0.0785      2.00000
      5       2.5898      2.00000
      6       3.5028      2.00000
      7       3.9708      2.00000
      8       5.0260      2.00000
      9       5.1448      2.00000
     10       5.6202      2.00001
     11       7.1278     -0.00000
     12       7.4832     -0.00000
     13       7.5942     -0.00000
     14       8.7132     -0.00000
     15       9.4998     -0.00000
     16      10.0850     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2479      2.00000
      2      -3.4418      2.00000
      3      -2.2309      2.00000
      4      -0.2523      2.00000
      5       2.5911      2.00000
      6       2.8212      2.00000
      7       4.1039      2.00000
      8       4.7560      2.00000
      9       5.2802      2.00000
     10       5.8996      2.01023
     11       6.7027     -0.02284
     12       7.3267     -0.00000
     13       8.3739     -0.00000
     14       8.7446     -0.00000
     15       9.0798     -0.00000
     16      10.7618     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9291      2.00000
      2      -3.1309      2.00000
      3      -2.4822      2.00000
      4      -0.7178      2.00000
      5       2.0733      2.00000
      6       3.0193      2.00000
      7       3.5287      2.00000
      8       4.1910      2.00000
      9       5.0550      2.00000
     10       6.0887      2.07042
     11       6.7367     -0.01336
     12       7.6641     -0.00000
     13       8.3120     -0.00000
     14       8.5350     -0.00000
     15      10.2710     -0.00000
     16      10.9698     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4172      2.00000
      2      -3.0544      2.00000
      3      -2.6142      2.00000
      4      -1.3193      2.00000
      5       1.8930      2.00000
      6       3.0783      2.00000
      7       3.4408      2.00000
      8       3.7309      2.00000
      9       4.6312      2.00000
     10       5.2536      2.00000
     11       7.4900     -0.00000
     12       7.6146     -0.00000
     13       8.3837     -0.00000
     14       9.4316     -0.00000
     15       9.9374     -0.00000
     16      10.9879     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7560      2.00000
      2      -3.7560      2.00000
      3      -1.9874      2.00000
      4      -1.9874      2.00000
      5       2.2616      2.00000
      6       2.2616      2.00000
      7       4.0132      2.00000
      8       4.0132      2.00000
      9       4.3742      2.00000
     10       4.3742      2.00000
     11       7.7252     -0.00000
     12       7.7252     -0.00000
     13       8.9310     -0.00000
     14       8.9310     -0.00000
     15      10.4407     -0.00000
     16      10.4407     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6579      2.00000
      2      -3.7439      2.00000
      3      -1.3622      2.00000
      4       0.2853      2.00000
      5       2.4733      2.00000
      6       3.1469      2.00000
      7       3.6402      2.00000
      8       4.7699      2.00000
      9       4.8304      2.00000
     10       5.7789      2.00076
     11       7.5027     -0.00000
     12       8.1166     -0.00000
     13       8.6202     -0.00000
     14       8.6231     -0.00000
     15      10.0370     -0.00000
     16      10.2150     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5467      2.00000
      2      -3.6347      2.00000
      3      -1.5756      2.00000
      4       0.0308      2.00000
      5       2.4705      2.00000
      6       2.8766      2.00000
      7       4.1085      2.00000
      8       4.2956      2.00000
      9       5.4789      2.00000
     10       5.7426      2.00030
     11       7.2428     -0.00000
     12       7.6398     -0.00000
     13       8.4893     -0.00000
     14       9.2127     -0.00000
     15       9.5023     -0.00000
     16      10.3802     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2160      2.00000
      2      -3.3134      2.00000
      3      -2.2106      2.00000
      4      -0.5410      2.00000
      5       2.3930      2.00000
      6       2.8892      2.00000
      7       4.3103      2.00000
      8       4.6407      2.00000
      9       5.3413      2.00000
     10       5.6598      2.00003
     11       6.7356     -0.01361
     12       7.8848     -0.00000
     13       8.3423     -0.00000
     14       8.5770     -0.00000
     15       9.3877     -0.00000
     16      10.4200     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6764      2.00000
      2      -3.1164      2.00000
      3      -2.7495      2.00000
      4      -1.2873      2.00000
      5       2.5491      2.00000
      6       3.3567      2.00000
      7       3.9607      2.00000
      8       4.7511      2.00000
      9       4.8633      2.00000
     10       5.7416      2.00029
     11       6.7647     -0.00812
     12       8.0698     -0.00000
     13       8.1913     -0.00000
     14       8.3292     -0.00000
     15       8.5868     -0.00000
     16       9.8967     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9526      2.00000
      2      -3.9526      2.00000
      3      -2.0762      2.00000
      4      -2.0762      2.00000
      5       3.1223      2.00000
      6       3.1223      2.00000
      7       4.0409      2.00000
      8       4.0409      2.00000
      9       5.4111      2.00000
     10       5.4111      2.00000
     11       7.2819     -0.00000
     12       7.2819     -0.00000
     13       8.2995     -0.00000
     14       8.2995     -0.00000
     15       9.0500     -0.00000
     16       9.0500     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5976      2.00000
      2      -4.1956      2.00000
      3      -0.9325      2.00000
      4       0.6282      2.00000
      5       3.0983      2.00000
      6       3.2189      2.00000
      7       3.4997      2.00000
      8       4.3238      2.00000
      9       4.4780      2.00000
     10       5.2621      2.00000
     11       7.1965     -0.00000
     12       8.1577     -0.00000
     13       8.6129     -0.00000
     14       9.4618     -0.00000
     15      10.2004     -0.00000
     16      10.4793     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4865      2.00000
      2      -4.0828      2.00000
      3      -1.2642      2.00000
      4       0.2887      2.00000
      5       3.0204      2.00000
      6       3.3008      2.00000
      7       3.6424      2.00000
      8       4.5115      2.00000
      9       4.7108      2.00000
     10       5.4326      2.00000
     11       7.1233     -0.00000
     12       8.3364     -0.00000
     13       8.5465     -0.00000
     14       8.7953     -0.00000
     15       9.8577     -0.00000
     16      10.3215     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1560      2.00000
      2      -3.7483      2.00000
      3      -2.0561      2.00000
      4      -0.5410      2.00000
      5       3.1411      2.00000
      6       3.6087      2.00000
      7       3.9868      2.00000
      8       4.7549      2.00000
      9       5.2148      2.00000
     10       5.7771      2.00073
     11       6.7468     -0.01123
     12       7.5509     -0.00000
     13       7.7652     -0.00000
     14       8.7840     -0.00000
     15       9.5358     -0.00000
     16       9.6990     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6160      2.00000
      2      -3.2471      2.00000
      3      -2.9373      2.00000
      4      -1.5157      2.00000
      5       3.5740      2.00000
      6       4.1086      2.00000
      7       4.4465      2.00000
      8       4.8395      2.00000
      9       5.5333      2.00000
     10       5.7243      2.00018
     11       6.5297     -0.05403
     12       6.7380     -0.01309
     13       7.1353     -0.00000
     14       8.4763     -0.00000
     15       8.5853     -0.00000
     16       8.9180     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8898      2.00000
      2      -3.8898      2.00000
      3      -2.4208      2.00000
      4      -2.4208      2.00000
      5       4.1589      2.00000
      6       4.1589      2.00000
      7       4.7915      2.00000
      8       4.7915      2.00000
      9       5.3877      2.00000
     10       5.3877      2.00000
     11       6.5181     -0.04118
     12       6.5181     -0.04118
     13       7.5763     -0.00000
     14       7.5763     -0.00000
     15       8.4580     -0.00000
     16       8.4580     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5202      2.00000
      2      -4.0698      2.00000
      3      -1.2639      2.00000
      4       0.3963      2.00000
      5       2.8568      2.00000
      6       3.3159      2.00000
      7       3.5857      2.00000
      8       4.4554      2.00000
      9       4.6412      2.00000
     10       5.6377      2.00001
     11       7.2623     -0.00000
     12       8.3592     -0.00000
     13       8.8328     -0.00000
     14       8.9181     -0.00000
     15       9.7234     -0.00000
     16      10.0252     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4102      2.00000
      2      -3.9578      2.00000
      3      -1.4978      2.00000
      4       0.1434      2.00000
      5       2.7270      2.00000
      6       3.0259      2.00000
      7       3.8155      2.00000
      8       4.3233      2.00000
      9       5.4006      2.00000
     10       5.8218      2.00211
     11       7.1274     -0.00000
     12       7.5483     -0.00000
     13       8.6725     -0.00000
     14       9.1846     -0.00000
     15       9.6815     -0.00000
     16      10.1954     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0833      2.00000
      2      -3.6262      2.00000
      3      -2.1382      2.00000
      4      -0.5489      2.00000
      5       2.5719      2.00000
      6       3.2783      2.00000
      7       3.6862      2.00000
      8       4.9357      2.00000
      9       5.6728      2.00004
     10       5.9429      2.02085
     11       6.6273     -0.05464
     12       7.0798     -0.00000
     13       8.3104     -0.00000
     14       8.8810     -0.00000
     15       9.3682     -0.00000
     16      10.3314     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5513      2.00000
      2      -3.1554      2.00000
      3      -2.9075      2.00000
      4      -1.4474      2.00000
      5       2.8803      2.00000
      6       3.6432      2.00000
      7       3.9737      2.00000
      8       4.6127      2.00000
      9       5.3516      2.00000
     10       5.5853      2.00000
     11       6.6829     -0.02999
     12       7.2412     -0.00000
     13       8.0409     -0.00000
     14       8.4691     -0.00000
     15       8.8607     -0.00000
     16      10.1442     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8424      2.00000
      2      -3.8424      2.00000
      3      -2.3206      2.00000
      4      -2.3206      2.00000
      5       3.5026      2.00000
      6       3.5026      2.00000
      7       4.2105      2.00000
      8       4.2105      2.00000
      9       5.2118      2.00000
     10       5.2118      2.00000
     11       7.1671     -0.00000
     12       7.1671     -0.00000
     13       7.9262     -0.00000
     14       7.9262     -0.00000
     15       9.4047     -0.00000
     16       9.4047     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2583      2.00000
      2      -3.7852      2.00000
      3      -2.0262      2.00000
      4      -0.2362      2.00000
      5       2.8053      2.00000
      6       3.6360      2.00000
      7       3.9931      2.00000
      8       4.7680      2.00000
      9       4.9050      2.00000
     10       6.1687      1.97265
     11       7.1343     -0.00000
     12       7.7412     -0.00000
     13       7.7656     -0.00000
     14       8.7710     -0.00000
     15       9.1513     -0.00000
     16       9.7829     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1517      2.00000
      2      -3.6757      2.00000
      3      -2.1041      2.00000
      4      -0.3337      2.00000
      5       2.6127      2.00000
      6       2.8932      2.00000
      7       3.7965      2.00000
      8       5.1136      2.00000
      9       5.5917      2.00000
     10       6.1962      1.88108
     11       6.4778      0.04186
     12       7.2181     -0.00000
     13       8.1061     -0.00000
     14       9.1965     -0.00000
     15       9.7308     -0.00000
     16       9.7666     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8372      2.00000
      2      -3.3534      2.00000
      3      -2.4023      2.00000
      4      -0.7010      2.00000
      5       1.9581      2.00000
      6       2.8598      2.00000
      7       3.4267      2.00000
      8       4.6011      2.00000
      9       5.6094      2.00000
     10       5.8036      2.00139
     11       6.8578     -0.00110
     12       7.3402     -0.00000
     13       8.6233     -0.00000
     14       9.4128     -0.00000
     15       9.8517     -0.00000
     16      10.2889     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3338      2.00000
      2      -3.0283      2.00000
      3      -2.7719      2.00000
      4      -1.3590      2.00000
      5       1.9020      2.00000
      6       2.9712      2.00000
      7       3.2106      2.00000
      8       3.8638      2.00000
      9       4.8867      2.00000
     10       5.3938      2.00000
     11       7.5481     -0.00000
     12       7.9604     -0.00000
     13       8.8652     -0.00000
     14       9.6001     -0.00000
     15       9.7629     -0.00000
     16      10.5670     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6872      2.00000
      2      -3.6872      2.00000
      3      -2.1203      2.00000
      4      -2.1203      2.00000
      5       2.3841      2.00000
      6       2.3841      2.00000
      7       3.4874      2.00000
      8       3.4874      2.00000
      9       4.8825      2.00000
     10       4.8825      2.00000
     11       8.1181     -0.00000
     12       8.1181     -0.00000
     13       8.9413     -0.00000
     14       8.9413     -0.00000
     15      10.5140     -0.00000
     16      10.5140     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8514      2.00000
      2      -3.4430      2.00000
      3      -2.8257      2.00000
      4      -0.9283      2.00000
      5       2.9935      2.00000
      6       4.1322      2.00000
      7       4.5478      2.00000
      8       5.0067      2.00000
      9       5.1415      2.00000
     10       6.5691     -0.07089
     11       6.6960     -0.02511
     12       6.7732     -0.00692
     13       7.1387     -0.00000
     14       8.0840     -0.00000
     15       8.2929     -0.00000
     16       9.5045     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7514      2.00000
      2      -3.3367      2.00000
      3      -2.8151      2.00000
      4      -0.9284      2.00000
      5       2.8958      2.00000
      6       2.9485      2.00000
      7       4.0938      2.00000
      8       4.9355      2.00000
      9       5.5088      2.00000
     10       6.0591      2.06778
     11       6.4266      0.25554
     12       7.2192     -0.00000
     13       8.1079     -0.00000
     14       8.2823     -0.00000
     15       9.4191     -0.00000
     16       9.5856     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4607      2.00000
      2      -3.0261      2.00000
      3      -2.8408      2.00000
      4      -1.0099      2.00000
      5       1.8522      2.00000
      6       2.5618      2.00000
      7       3.3974      2.00000
      8       3.9351      2.00000
      9       5.0122      2.00000
     10       5.5608      2.00000
     11       7.4888     -0.00000
     12       7.8836     -0.00000
     13       9.2027     -0.00000
     14       9.4669     -0.00000
     15       9.8714     -0.00000
     16      10.1482     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0139      2.00000
      2      -3.0545      2.00000
      3      -2.5291      2.00000
      4      -1.3460      2.00000
      5       1.3805      2.00000
      6       2.2178      2.00000
      7       2.5099      2.00000
      8       3.5133      2.00000
      9       4.5323      2.00000
     10       5.3254      2.00000
     11       7.9234     -0.00000
     12       8.8640     -0.00000
     13       9.3820     -0.00000
     14       9.7878     -0.00000
     15      10.4897     -0.00000
     16      10.8207     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4930      2.00000
      2      -3.4930      2.00000
      3      -1.9216      2.00000
      4      -1.9216      2.00000
      5       1.5744      2.00000
      6       1.5744      2.00000
      7       2.7901      2.00000
      8       2.7901      2.00000
      9       4.8963      2.00000
     10       4.8963      2.00000
     11       8.4587     -0.00000
     12       8.4587     -0.00000
     13       9.8338     -0.00000
     14       9.8338     -0.00000
     15      10.7444     -0.00000
     16      10.7444     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5254      2.00000
      2      -3.3794      2.00000
      3      -3.2324      2.00000
      4      -1.1794      2.00000
      5       3.2668      2.00000
      6       4.5279      2.00000
      7       4.6998      2.00000
      8       5.2816      2.00000
      9       5.4190      2.00000
     10       5.6609      2.00003
     11       6.0958      2.06903
     12       6.7841     -0.00560
     13       7.1501     -0.00000
     14       7.6929     -0.00000
     15       7.9961     -0.00000
     16       9.6146     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4317      2.00000
      2      -3.3025      2.00000
      3      -3.1621      2.00000
      4      -1.1577      2.00000
      5       2.9969      2.00000
      6       3.3837      2.00000
      7       4.3169      2.00000
      8       4.4219      2.00000
      9       5.1741      2.00000
     10       5.9891      2.03853
     11       6.8134     -0.00304
     12       6.9390     -0.00013
     13       7.6624     -0.00000
     14       8.4418     -0.00000
     15       9.1724     -0.00000
     16       9.6381     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1648      2.00000
      2      -3.1735      2.00000
      3      -2.8998      2.00000
      4      -1.1633      2.00000
      5       2.0102      2.00000
      6       2.5057      2.00000
      7       3.0239      2.00000
      8       4.2575      2.00000
      9       4.6147      2.00000
     10       5.3159      2.00000
     11       7.2193     -0.00000
     12       8.7727     -0.00000
     13       8.9328     -0.00000
     14       9.6899     -0.00000
     15       9.7544     -0.00000
     16      10.1712     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7763      2.00000
      2      -3.1629      2.00000
      3      -2.4360      2.00000
      4      -1.3825      2.00000
      5       1.3090      2.00000
      6       1.7965      2.00000
      7       2.3445      2.00000
      8       3.3650      2.00000
      9       4.6782      2.00000
     10       5.2403      2.00000
     11       7.7274     -0.00000
     12       8.8447     -0.00000
     13       9.6534     -0.00000
     14       9.9409     -0.00000
     15      10.5999     -0.00000
     16      10.6928     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3841      2.00000
      2      -3.3841      2.00000
      3      -1.8714      2.00000
      4      -1.8714      2.00000
      5       1.2599      2.00000
      6       1.2599      2.00000
      7       2.5859      2.00000
      8       2.5859      2.00000
      9       5.0125      2.00000
     10       5.0125      2.00000
     11       8.3213     -0.00000
     12       8.3213     -0.00000
     13       9.6514     -0.00000
     14       9.6514     -0.00000
     15      11.1186     -0.00000
     16      11.1186     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7769      2.00000
      2      -3.5522      2.00000
      3      -2.9343      2.00000
      4      -0.7561      2.00000
      5       3.3859      2.00000
      6       4.2086      2.00000
      7       4.6174      2.00000
      8       4.8988      2.00000
      9       5.0706      2.00000
     10       5.9611      2.02706
     11       6.3500      0.79759
     12       6.5131     -0.03432
     13       6.9967     -0.00002
     14       8.3679     -0.00000
     15       8.5197     -0.00000
     16      10.1225     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6778      2.00000
      2      -3.4466      2.00000
      3      -2.9117      2.00000
      4      -0.7828      2.00000
      5       2.7851      2.00000
      6       3.4900      2.00000
      7       4.5561      2.00000
      8       4.6682      2.00000
      9       4.7509      2.00000
     10       6.0761      2.07074
     11       6.4126      0.33705
     12       6.8085     -0.00338
     13       8.0260     -0.00000
     14       8.2934     -0.00000
     15       9.5765     -0.00000
     16      10.0707     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3902      2.00000
      2      -3.1417      2.00000
      3      -2.8936      2.00000
      4      -0.9515      2.00000
      5       1.8611      2.00000
      6       2.7454      2.00000
      7       3.3385      2.00000
      8       4.4805      2.00000
      9       4.7784      2.00000
     10       5.3876      2.00000
     11       6.7352     -0.01371
     12       8.1064     -0.00000
     13       9.2925     -0.00000
     14       9.3735     -0.00000
     15       9.8218     -0.00000
     16      10.2771     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9517      2.00000
      2      -3.0662      2.00000
      3      -2.6246      2.00000
      4      -1.3917      2.00000
      5       1.3801      2.00000
      6       2.2019      2.00000
      7       2.5918      2.00000
      8       3.8242      2.00000
      9       4.8832      2.00000
     10       5.1710      2.00000
     11       7.2557     -0.00000
     12       8.4680     -0.00000
     13       9.5406     -0.00000
     14       9.7333     -0.00000
     15      10.0839     -0.00000
     16      10.8761     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4530      2.00000
      2      -3.4530      2.00000
      3      -2.0118      2.00000
      4      -2.0118      2.00000
      5       1.5173      2.00000
      6       1.5173      2.00000
      7       3.0084      2.00000
      8       3.0084      2.00000
      9       5.0989      2.00000
     10       5.0989      2.00000
     11       7.8482     -0.00000
     12       7.8482     -0.00000
     13       9.5869     -0.00000
     14       9.5869     -0.00000
     15      10.7312     -0.00000
     16      10.7312     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1933      2.00000
      2      -3.9020      2.00000
      3      -2.1297      2.00000
      4      -0.0472      2.00000
      5       3.2587      2.00000
      6       3.7031      2.00000
      7       4.1502      2.00000
      8       4.6806      2.00000
      9       4.8801      2.00000
     10       5.4615      2.00000
     11       6.5435     -0.06405
     12       7.5495     -0.00000
     13       7.6342     -0.00000
     14       8.7734     -0.00000
     15       9.4812     -0.00000
     16      10.4355     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0871      2.00000
      2      -3.7925      2.00000
      3      -2.1854      2.00000
      4      -0.2089      2.00000
      5       2.6003      2.00000
      6       3.4569      2.00000
      7       4.1286      2.00000
      8       4.8614      2.00000
      9       5.0169      2.00000
     10       6.0161      2.05089
     11       6.4376      0.19861
     12       6.6857     -0.02893
     13       8.3012     -0.00000
     14       9.0815     -0.00000
     15       9.4216     -0.00000
     16      10.5367     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7742      2.00000
      2      -3.4704      2.00000
      3      -2.4251      2.00000
      4      -0.7118      2.00000
      5       1.9596      2.00000
      6       3.1304      2.00000
      7       4.1786      2.00000
      8       4.2910      2.00000
      9       5.1117      2.00000
     10       5.9787      2.03403
     11       6.3460      0.83064
     12       7.3648     -0.00000
     13       8.5487     -0.00000
     14       8.9595     -0.00000
     15      10.0398     -0.00000
     16      10.3616     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2747      2.00000
      2      -3.0594      2.00000
      3      -2.8266      2.00000
      4      -1.4463      2.00000
      5       1.8408      2.00000
      6       3.1239      2.00000
      7       3.3435      2.00000
      8       4.3691      2.00000
      9       5.0553      2.00000
     10       5.3420      2.00000
     11       6.8058     -0.00358
     12       7.9113     -0.00000
     13       8.4610     -0.00000
     14       9.4280     -0.00000
     15       9.6811     -0.00000
     16      10.4317     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6390      2.00000
      2      -3.6390      2.00000
      3      -2.2256      2.00000
      4      -2.2256      2.00000
      5       2.2824      2.00000
      6       2.2824      2.00000
      7       3.8940      2.00000
      8       3.8940      2.00000
      9       5.1028      2.00000
     10       5.1028      2.00000
     11       7.3647     -0.00000
     12       7.3647     -0.00000
     13       9.0519     -0.00000
     14       9.0519     -0.00000
     15      10.0880     -0.00000
     16      10.0880     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4846      2.00000
      2      -4.1368      2.00000
      3      -1.3307      2.00000
      4       0.5006      2.00000
      5       3.1617      2.00000
      6       3.3525      2.00000
      7       3.6999      2.00000
      8       4.4034      2.00000
      9       4.8497      2.00000
     10       5.0505      2.00000
     11       6.8928     -0.00046
     12       8.3423     -0.00000
     13       8.3981     -0.00000
     14       8.7008     -0.00000
     15       9.9943     -0.00000
     16      10.3708     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3747      2.00000
      2      -4.0248      2.00000
      3      -1.5365      2.00000
      4       0.1728      2.00000
      5       2.7353      2.00000
      6       3.5455      2.00000
      7       4.0186      2.00000
      8       4.1479      2.00000
      9       5.1252      2.00000
     10       5.6105      2.00001
     11       6.8121     -0.00313
     12       7.3587     -0.00000
     13       8.5564     -0.00000
     14       9.2668     -0.00000
     15       9.6482     -0.00000
     16      10.2640     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0484      2.00000
      2      -3.6932      2.00000
      3      -2.1336      2.00000
      4      -0.5940      2.00000
      5       2.4930      2.00000
      6       3.8322      2.00000
      7       4.0653      2.00000
      8       4.6562      2.00000
      9       5.3028      2.00000
     10       5.8148      2.00180
     11       6.6479     -0.04517
     12       6.8396     -0.00170
     13       8.5732     -0.00000
     14       8.6883     -0.00000
     15       9.1654     -0.00000
     16      10.3895     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5178      2.00000
      2      -3.2022      2.00000
      3      -2.9021      2.00000
      4      -1.5100      2.00000
      5       2.7328      2.00000
      6       4.2136      2.00000
      7       4.2531      2.00000
      8       4.5157      2.00000
      9       5.2435      2.00000
     10       5.6924      2.00007
     11       6.3927      0.46797
     12       7.2385     -0.00000
     13       7.7566     -0.00000
     14       8.5030     -0.00000
     15       8.6964     -0.00000
     16       9.8419     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8125      2.00000
      2      -3.8125      2.00000
      3      -2.3846      2.00000
      4      -2.3846      2.00000
      5       3.3721      2.00000
      6       3.3721      2.00000
      7       4.6609      2.00000
      8       4.6609      2.00000
      9       5.3707      2.00000
     10       5.3707      2.00000
     11       6.7108     -0.02022
     12       6.7108     -0.02022
     13       8.0188     -0.00000
     14       8.0188     -0.00000
     15       9.0904     -0.00000
     16       9.0904     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.852 -67.448   0.028  -0.018  -0.000   0.044  -0.029  -0.000
-67.448 116.579  -0.046   0.030   0.000  -0.073   0.048   0.000
  0.028  -0.046   9.199   0.001  -0.000  14.650   0.002  -0.000
 -0.018   0.030   0.001   9.202  -0.000   0.002  14.655  -0.000
 -0.000   0.000  -0.000  -0.000   9.200  -0.000  -0.000  14.652
  0.044  -0.073  14.650   0.002  -0.000  23.340   0.003  -0.000
 -0.029   0.048   0.002  14.655  -0.000   0.003  23.348  -0.000
 -0.000   0.000  -0.000  -0.000  14.652  -0.000  -0.000  23.343
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.003  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.089   0.065   0.000   0.012  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.044  -0.030   0.000  -0.011   0.008   0.000  -0.000  -0.000  -0.001   0.000   0.000
 -0.089   0.044   2.630  -0.076   0.000  -0.638   0.016   0.000   0.000   0.000  -0.032  -0.000  -0.006
  0.065  -0.030  -0.076   2.512   0.000   0.016  -0.626   0.000   0.000   0.057  -0.120   0.000   0.007
 -0.000   0.000   0.000   0.000   2.670   0.000   0.000  -0.676   0.102   0.000   0.000   0.014   0.000
  0.012  -0.011  -0.638   0.016   0.000   0.187  -0.003   0.000   0.000   0.000   0.007   0.000   0.002
 -0.010   0.008   0.016  -0.626   0.000  -0.003   0.183   0.000  -0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.676   0.000   0.000   0.202  -0.025   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.102   0.000   0.000  -0.025   0.017   0.000  -0.000   0.002  -0.000
  0.001  -0.000   0.000   0.057   0.000   0.000  -0.014   0.000   0.000   0.008  -0.003  -0.000   0.001
  0.002  -0.001  -0.032  -0.120   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.014   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0344
    STRESS:  cpu time    0.1097: real time    0.1097
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.41674    -7.41674    -7.41674
  Ewald    -188.94245  -206.82715  -236.45420     0.00000    -0.97999    -0.00000
  Hartree    20.56435    14.91521    -2.50983    -0.00000     0.52167    -0.00000
  E(xc)     -79.75305   -79.80928   -80.02623     0.00000     0.00512     0.00000
  Local    -139.91179  -117.85065   -70.56054    -0.00000    -0.44258     0.00000
  n-local   331.11610   331.09402   331.47026     0.39029     0.16109    -0.56805
  augment   -68.52569   -68.81657   -68.88287    -0.00000    -0.17466     0.00000
  Kinetic   132.69364   134.77974   134.23179     0.73550     0.89372    -0.36663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17564     0.06858    -0.14836     0.00000    -0.01563     0.00000
  in kB      -2.18868     0.85461    -1.84871     0.00000    -0.19473     0.00000
  external pressure =       -1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      128.57
      direct lattice vectors                 reciprocal lattice vectors
     4.422734598  0.000000000  0.000000000     0.226104456  0.000000000  0.000000000
     0.000000000  4.517963816 -0.095696595     0.000000000  0.220476520 -0.040702163
     0.000000000  1.183255064  6.409486439     0.000000000  0.003291816  0.155411038

  length of vectors
     4.422734598  4.518977194  6.517791724     0.226104456  0.224202056  0.155445897


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.450E-13 0.858E+01 -.225E+02   -.808E-15 -.124E+02 0.250E+02   -.278E-16 0.382E+01 -.257E+01   -.103E-14 0.150E-03 0.484E-03
   -.319E-13 -.433E+01 -.254E+02   0.450E-15 0.744E+01 0.302E+02   0.347E-17 -.307E+01 -.487E+01   0.515E-15 -.711E-03 0.586E-03
   -.464E-13 0.433E+01 0.254E+02   0.396E-15 -.744E+01 -.302E+02   -.347E-17 0.307E+01 0.487E+01   -.914E-15 0.711E-03 -.586E-03
   -.321E-13 -.858E+01 0.225E+02   -.793E-15 0.124E+02 -.250E+02   0.278E-16 -.382E+01 0.257E+01   0.882E-15 -.150E-03 -.484E-03
 -----------------------------------------------------------------------------------------------
   -.155E-12 0.325E-05 0.193E-04   -.755E-15 0.000E+00 0.355E-14   0.000E+00 0.000E+00 0.000E+00   -.551E-15 0.267E-09 -.597E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31705      3.79548      4.30129         0.000000      0.039170     -0.041232
      1.10568      1.20522      4.86277         0.000000      0.035564      0.005379
      3.31705      4.49600      1.45102         0.000000     -0.035564     -0.005379
      1.10568      1.90574      2.01250         0.000000     -0.039170      0.041232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11258069 eV

  energy  without entropy=      -16.11623285  energy(sigma->0) =      -16.11379808
 
 d Force = 0.1547884E-02[ 0.171E-02, 0.139E-02]  d Energy = 0.1050466E-02 0.497E-03
 d Force =-0.9143776E+00[-0.925E+00,-0.904E+00]  d Ewald  =-0.1966922E+01 0.105E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.5883: real time    4.6613


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0045: real time    0.0085
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8510: real time    0.8538
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8672: real time    0.8740

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.5428117E-02  (-0.1348980E+00)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2072576 magnetization 

 Broyden mixing:
  rms(total) = 0.46554E-01    rms(broyden)= 0.46552E-01
  rms(prec ) = 0.87797E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -34.50418065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89376370
  PAW double counting   =      1127.30426407     -911.67135769
  entropy T*S    EENTRO =         0.00319388
  eigenvalues    EBANDS =        22.49516568
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11800596 eV

  energy without entropy =      -16.12119984  energy(sigma->0) =      -16.11907058


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9747: real time    0.9758
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9883: real time    0.9986

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.2160148E-02  (-0.4035834E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2107823 magnetization 

 Broyden mixing:
  rms(total) = 0.29228E-01    rms(broyden)= 0.29228E-01
  rms(prec ) = 0.54810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2229
  1.2229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -34.71761491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91270521
  PAW double counting   =      1133.29338256     -917.66301885
  entropy T*S    EENTRO =         0.00326307
  eigenvalues    EBANDS =        22.73217509
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11584581 eV

  energy without entropy =      -16.11910888  energy(sigma->0) =      -16.11693350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0115
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9268: real time    0.9282
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9406: real time    0.9514

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.3077000E-02  (-0.4755091E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2053879 magnetization 

 Broyden mixing:
  rms(total) = 0.72143E-02    rms(broyden)= 0.72143E-02
  rms(prec ) = 0.13587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6446
  0.9319  2.3574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -34.97921456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94051469
  PAW double counting   =      1123.09596693     -907.46967957
  entropy T*S    EENTRO =         0.00330587
  eigenvalues    EBANDS =        23.02869477
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11276881 eV

  energy without entropy =      -16.11607468  energy(sigma->0) =      -16.11387077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0118
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9801: real time    0.9818
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9939: real time    1.0054

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.8748341E-04  (-0.5996730E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2035217 magnetization 

 Broyden mixing:
  rms(total) = 0.41865E-02    rms(broyden)= 0.41865E-02
  rms(prec ) = 0.50314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5110
  2.3378  1.0977  1.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -35.05121348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94881711
  PAW double counting   =      1122.26356390     -906.63494174
  entropy T*S    EENTRO =         0.00330890
  eigenvalues    EBANDS =        23.10674576
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11268132 eV

  energy without entropy =      -16.11599023  energy(sigma->0) =      -16.11378429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8453: real time    0.8466
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.8592: real time    0.8703

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1283108E-04  (-0.3218782E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2037224 magnetization 

 Broyden mixing:
  rms(total) = 0.16637E-02    rms(broyden)= 0.16637E-02
  rms(prec ) = 0.20950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  2.6805  1.0641  1.0641  2.1190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -35.04805407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94877519
  PAW double counting   =      1125.02942403     -909.39737655
  entropy T*S    EENTRO =         0.00330654
  eigenvalues    EBANDS =        23.10010864
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11269416 eV

  energy without entropy =      -16.11600070  energy(sigma->0) =      -16.11379634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0119: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5982: real time    0.5997
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6127: real time    0.6145

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5636877E-05  (-0.4771379E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2037224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34762731
  Ewald energy   TEWEN  =      -628.30648381
  -Hartree energ DENC   =       -35.04948358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94878334
  PAW double counting   =      1126.46174465     -910.82779419
  entropy T*S    EENTRO =         0.00330776
  eigenvalues    EBANDS =        23.09963646
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11269979 eV

  energy without entropy =      -16.11600755  energy(sigma->0) =      -16.11380238


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6293       2 -86.7176       3 -86.7176       4 -86.6293
 
 
 
 E-fermi :   6.2213     XC(G=0):  -9.2118     alpha+bet :-11.0335


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9434      2.00000
      2      -3.6187      2.00000
      3      -1.0166      2.00000
      4      -0.1051      2.00000
      5       2.0981      2.00000
      6       2.7743      2.00000
      7       3.6473      2.00000
      8       4.2440      2.00000
      9       4.7540      2.00000
     10       6.0762      1.93695
     11       8.2538     -0.00000
     12       8.7778     -0.00000
     13       8.9496     -0.00000
     14       9.1190     -0.00000
     15       9.3282     -0.00000
     16       9.8007     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8319      2.00000
      2      -3.5111      2.00000
      3      -1.4189      2.00000
      4      -0.1756      2.00000
      5       1.9688      2.00000
      6       2.9679      2.00000
      7       3.6349      2.00000
      8       4.4845      2.00000
      9       4.9378      2.00000
     10       5.6701      2.00069
     11       8.2473     -0.00000
     12       8.6186     -0.00000
     13       8.9799     -0.00000
     14       9.2000     -0.00000
     15       9.2389     -0.00000
     16       9.6219     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4994      2.00000
      2      -3.1943      2.00000
      3      -2.3080      2.00000
      4      -0.5231      2.00000
      5       1.8541      2.00000
      6       3.3700      2.00000
      7       3.8506      2.00000
      8       4.8044      2.00000
      9       5.0432      2.00000
     10       5.2570      2.00000
     11       7.5287     -0.00000
     12       7.7631     -0.00000
     13       8.9945     -0.00000
     14       9.0229     -0.00000
     15       9.5094     -0.00000
     16       9.6649     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9537      2.00000
      2      -3.3134      2.00000
      3      -2.6592      2.00000
      4      -1.2050      2.00000
      5       2.1317      2.00000
      6       3.4660      2.00000
      7       4.3110      2.00000
      8       4.3592      2.00000
      9       5.3507      2.00000
     10       5.4908      2.00000
     11       6.7824     -0.00053
     12       7.0915     -0.00000
     13       8.3302     -0.00000
     14       8.4219     -0.00000
     15       9.5259     -0.00000
     16       9.6273     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2119      2.00000
      2      -4.2119      2.00000
      3      -1.9793      2.00000
      4      -1.9793      2.00000
      5       2.7485      2.00000
      6       2.7485      2.00000
      7       4.8231      2.00000
      8       4.8231      2.00000
      9       5.0911      2.00000
     10       5.0911      2.00000
     11       6.9364     -0.00001
     12       6.9364     -0.00001
     13       7.8709     -0.00000
     14       7.8709     -0.00000
     15       9.6318     -0.00000
     16       9.6318     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8450      2.00000
      2      -3.5414      2.00000
      3      -1.3964      2.00000
      4      -0.1106      2.00000
      5       1.9347      2.00000
      6       2.8912      2.00000
      7       3.6945      2.00000
      8       4.7172      2.00000
      9       4.8507      2.00000
     10       5.8342      2.01959
     11       8.1398     -0.00000
     12       8.4055     -0.00000
     13       8.6650     -0.00000
     14       8.8868     -0.00000
     15       9.4205     -0.00000
     16       9.6820     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7344      2.00000
      2      -3.4347      2.00000
      3      -1.6544      2.00000
      4      -0.2422      2.00000
      5       1.8950      2.00000
      6       2.7197      2.00000
      7       4.1065      2.00000
      8       4.2138      2.00000
      9       5.4938      2.00000
     10       5.5951      2.00009
     11       7.3112     -0.00000
     12       8.3202     -0.00000
     13       8.8010     -0.00000
     14       9.3449     -0.00000
     15       9.3838     -0.00000
     16       9.7480     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4052      2.00000
      2      -3.1210      2.00000
      3      -2.3630      2.00000
      4      -0.6032      2.00000
      5       1.9435      2.00000
      6       2.5954      2.00000
      7       4.1240      2.00000
      8       4.5636      2.00000
      9       5.0642      2.00000
     10       5.5771      2.00005
     11       6.8827     -0.00003
     12       8.2116     -0.00000
     13       8.2895     -0.00000
     14       9.1982     -0.00000
     15       9.5952     -0.00000
     16      10.2423     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8668      2.00000
      2      -3.2764      2.00000
      3      -2.6006      2.00000
      4      -1.2146      2.00000
      5       2.2023      2.00000
      6       2.8792      2.00000
      7       3.7319      2.00000
      8       4.4721      2.00000
      9       4.7032      2.00000
     10       5.4927      2.00000
     11       6.9474     -0.00000
     12       8.0434     -0.00000
     13       8.1403     -0.00000
     14       8.7815     -0.00000
     15       9.5197     -0.00000
     16      10.0662     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1408      2.00000
      2      -4.1408      2.00000
      3      -1.9405      2.00000
      4      -1.9405      2.00000
      5       2.7453      2.00000
      6       2.7453      2.00000
      7       3.7262      2.00000
      8       3.7262      2.00000
      9       5.1837      2.00000
     10       5.1837      2.00000
     11       7.3160     -0.00000
     12       7.3160     -0.00000
     13       8.6474     -0.00000
     14       8.6474     -0.00000
     15       9.5455     -0.00000
     16       9.5455     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5594      2.00000
      2      -3.3389      2.00000
      3      -2.1661      2.00000
      4      -0.3787      2.00000
      5       1.8566      2.00000
      6       3.2306      2.00000
      7       3.9932      2.00000
      8       5.1062      2.00000
      9       5.1388      2.00000
     10       5.6118      2.00014
     11       7.3243     -0.00000
     12       7.5433     -0.00000
     13       8.1187     -0.00000
     14       8.8592     -0.00000
     15       9.0945     -0.00000
     16       9.6911     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4519      2.00000
      2      -3.2350      2.00000
      3      -2.2484      2.00000
      4      -0.4931      2.00000
      5       1.9389      2.00000
      6       2.5410      2.00000
      7       4.1525      2.00000
      8       4.8593      2.00000
      9       5.0981      2.00000
     10       5.8157      2.01460
     11       6.7163     -0.00259
     12       7.8775     -0.00000
     13       8.0966     -0.00000
     14       8.9619     -0.00000
     15       9.3672     -0.00000
     16      10.1220     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1336      2.00000
      2      -2.9305      2.00000
      3      -2.5807      2.00000
      4      -0.8073      2.00000
      5       2.0090      2.00000
      6       2.1913      2.00000
      7       3.4750      2.00000
      8       4.2408      2.00000
      9       4.7756      2.00000
     10       5.8745      2.03421
     11       6.9119     -0.00001
     12       7.5663     -0.00000
     13       8.4005     -0.00000
     14       9.2968     -0.00000
     15      10.3001     -0.00000
     16      10.6597     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6202      2.00000
      2      -3.2100      2.00000
      3      -2.4491      2.00000
      4      -1.2645      2.00000
      5       1.9049      2.00000
      6       2.5499      2.00000
      7       3.1337      2.00000
      8       3.6420      2.00000
      9       4.0220      2.00000
     10       5.1058      2.00000
     11       7.6135     -0.00000
     12       7.9437     -0.00000
     13       8.5946     -0.00000
     14       9.6869     -0.00000
     15      10.1269     -0.00000
     16      11.1004     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9498      2.00000
      2      -3.9498      2.00000
      3      -1.8532      2.00000
      4      -1.8532      2.00000
      5       2.2638      2.00000
      6       2.2638      2.00000
      7       3.2614      2.00000
      8       3.2614      2.00000
      9       4.2349      2.00000
     10       4.2349      2.00000
     11       8.0602     -0.00000
     12       8.0602     -0.00000
     13       9.0381     -0.00000
     14       9.0381     -0.00000
     15      10.6789     -0.00000
     16      10.6789     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1375      2.00000
      2      -3.3033      2.00000
      3      -2.7027      2.00000
      4      -0.8775      2.00000
      5       2.1180      2.00000
      6       3.7354      2.00000
      7       4.3028      2.00000
      8       4.5550      2.00000
      9       5.3191      2.00000
     10       6.2589      0.68776
     11       6.5474     -0.04332
     12       6.6763     -0.00596
     13       8.0262     -0.00000
     14       8.3036     -0.00000
     15       8.3918     -0.00000
     16       9.7395     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0358      2.00000
      2      -3.2257      2.00000
      3      -2.6796      2.00000
      4      -0.9027      2.00000
      5       2.2203      2.00000
      6       2.7104      2.00000
      7       4.2047      2.00000
      8       4.3494      2.00000
      9       4.9676      2.00000
     10       5.8530      2.02579
     11       6.7100     -0.00297
     12       7.6769     -0.00000
     13       7.8621     -0.00000
     14       8.3266     -0.00000
     15       9.3454     -0.00000
     16       9.9567     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7386      2.00000
      2      -3.0836      2.00000
      3      -2.5965      2.00000
      4      -1.0342      2.00000
      5       1.8111      2.00000
      6       2.5037      2.00000
      7       3.1265      2.00000
      8       3.6819      2.00000
      9       4.2624      2.00000
     10       5.3606      2.00000
     11       7.1953     -0.00000
     12       7.7440     -0.00000
     13       8.6985     -0.00000
     14       9.5478     -0.00000
     15       9.9559     -0.00000
     16      10.9864     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2755      2.00000
      2      -3.2372      2.00000
      3      -2.2811      2.00000
      4      -1.3370      2.00000
      5       1.4443      2.00000
      6       2.2371      2.00000
      7       2.9135      2.00000
      8       3.1590      2.00000
      9       3.7976      2.00000
     10       4.4283      2.00000
     11       7.0539     -0.00000
     12       8.0447     -0.00000
     13       9.2835     -0.00000
     14      10.8479     -0.00000
     15      11.1157     -0.00000
     16      11.3578     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7200      2.00000
      2      -3.7200      2.00000
      3      -1.7907      2.00000
      4      -1.7907      2.00000
      5       1.6179      2.00000
      6       1.6179      2.00000
      7       3.1703      2.00000
      8       3.1703      2.00000
      9       3.7186      2.00000
     10       3.7186      2.00000
     11       7.3967     -0.00000
     12       7.3967     -0.00000
     13      10.4943     -0.00000
     14      10.4943     -0.00000
     15      11.6026     -0.00000
     16      11.6026     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8453      2.00000
      2      -3.6166      2.00000
      3      -2.6344      2.00000
      4      -1.1598      2.00000
      5       2.3598      2.00000
      6       3.8865      2.00000
      7       4.0946      2.00000
      8       5.1221      2.00000
      9       5.2001      2.00000
     10       5.5099      2.00001
     11       6.5049     -0.06219
     12       7.3857     -0.00000
     13       7.4165     -0.00000
     14       7.8851     -0.00000
     15       8.2244     -0.00000
     16       9.7647     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7489      2.00000
      2      -3.5451      2.00000
      3      -2.5866      2.00000
      4      -1.1437      2.00000
      5       2.4497      2.00000
      6       2.9733      2.00000
      7       3.9234      2.00000
      8       3.9241      2.00000
      9       5.0391      2.00000
     10       6.1083      1.80717
     11       6.6077     -0.01977
     12       7.2975     -0.00000
     13       7.7830     -0.00000
     14       8.5898     -0.00000
     15       9.2878     -0.00000
     16       9.6308     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4713      2.00000
      2      -3.3819      2.00000
      3      -2.4551      2.00000
      4      -1.1579      2.00000
      5       1.8585      2.00000
      6       2.5467      2.00000
      7       2.9466      2.00000
      8       3.7625      2.00000
      9       3.9421      2.00000
     10       4.9252      2.00000
     11       7.2058     -0.00000
     12       8.4789     -0.00000
     13       8.5641     -0.00000
     14       9.0083     -0.00000
     15      10.5447     -0.00000
     16      10.6739     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0556      2.00000
      2      -3.3346      2.00000
      3      -2.2055      2.00000
      4      -1.3591      2.00000
      5       1.3064      2.00000
      6       1.9049      2.00000
      7       2.9535      2.00000
      8       3.2475      2.00000
      9       3.5271      2.00000
     10       4.2099      2.00000
     11       6.8766     -0.00004
     12       7.7508     -0.00000
     13      10.2871     -0.00000
     14      10.4968     -0.00000
     15      11.3372     -0.00000
     16      11.7222      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6077      2.00000
      2      -3.6077      2.00000
      3      -1.7811      2.00000
      4      -1.7811      2.00000
      5       1.3951      2.00000
      6       1.3951      2.00000
      7       2.9494      2.00000
      8       2.9494      2.00000
      9       3.7549      2.00000
     10       3.7549      2.00000
     11       7.0943     -0.00000
     12       7.0943     -0.00000
     13      11.3656     -0.00000
     14      11.3656     -0.00000
     15      11.5157     -0.00000
     16      11.5157     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8641      2.00000
      2      -3.8649      2.00000
      3      -1.0254      2.00000
      4       0.1691      2.00000
      5       2.3619      2.00000
      6       2.8627      2.00000
      7       3.4550      2.00000
      8       4.3233      2.00000
      9       4.5548      2.00000
     10       6.1072      1.81237
     11       7.7546     -0.00000
     12       8.0802     -0.00000
     13       8.6688     -0.00000
     14       9.3851     -0.00000
     15       9.7729     -0.00000
     16       9.9728     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7529      2.00000
      2      -3.7558      2.00000
      3      -1.4009      2.00000
      4      -0.0013      2.00000
      5       2.2499      2.00000
      6       3.0579      2.00000
      7       3.4846      2.00000
      8       4.4670      2.00000
      9       4.8235      2.00000
     10       5.8896      2.04082
     11       7.7601     -0.00000
     12       8.1741     -0.00000
     13       8.5515     -0.00000
     14       9.0708     -0.00000
     15       9.4461     -0.00000
     16       9.8885     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4217      2.00000
      2      -3.4337      2.00000
      3      -2.2588      2.00000
      4      -0.5460      2.00000
      5       2.2223      2.00000
      6       3.4760      2.00000
      7       3.7471      2.00000
      8       4.7836      2.00000
      9       5.2849      2.00000
     10       5.2981      2.00000
     11       7.4594     -0.00000
     12       7.7564     -0.00000
     13       8.0883     -0.00000
     14       8.6812     -0.00000
     15       9.4558     -0.00000
     16       9.6969     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8786      2.00000
      2      -3.2656      2.00000
      3      -2.8696      2.00000
      4      -1.3531      2.00000
      5       2.5595      2.00000
      6       3.7491      2.00000
      7       4.2283      2.00000
      8       4.5938      2.00000
      9       5.2404      2.00000
     10       5.5616      2.00003
     11       6.7042     -0.00336
     12       6.9843     -0.00000
     13       8.1668     -0.00000
     14       8.4363     -0.00000
     15       8.7951     -0.00000
     16       9.2024     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1421      2.00000
      2      -4.1421      2.00000
      3      -2.1798      2.00000
      4      -2.1798      2.00000
      5       3.1722      2.00000
      6       3.1722      2.00000
      7       4.8019      2.00000
      8       4.8019      2.00000
      9       5.1694      2.00000
     10       5.1694      2.00000
     11       6.6759     -0.00601
     12       6.6759     -0.00601
     13       8.0879     -0.00000
     14       8.0879     -0.00000
     15       8.8572     -0.00000
     16       8.8572     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7811      2.00000
      2      -3.7456      2.00000
      3      -1.3314      2.00000
      4       0.0116      2.00000
      5       2.0722      2.00000
      6       2.9659      2.00000
      7       3.5331      2.00000
      8       4.6367      2.00000
      9       4.6755      2.00000
     10       6.2628      0.65669
     11       7.7528     -0.00000
     12       8.2602     -0.00000
     13       8.8214     -0.00000
     14       8.9690     -0.00000
     15       9.3948     -0.00000
     16       9.4860     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6709      2.00000
      2      -3.6372      2.00000
      3      -1.6059      2.00000
      4      -0.1261      2.00000
      5       2.0827      2.00000
      6       2.6514      2.00000
      7       3.8463      2.00000
      8       4.2319      2.00000
      9       5.5322      2.00001
     10       5.9731      2.07084
     11       7.4230     -0.00000
     12       7.8696     -0.00000
     13       8.6814     -0.00000
     14       9.1542     -0.00000
     15       9.3657     -0.00000
     16       9.8658     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3430      2.00000
      2      -3.3176      2.00000
      3      -2.3207      2.00000
      4      -0.5796      2.00000
      5       2.2218      2.00000
      6       2.5178      2.00000
      7       3.7656      2.00000
      8       4.9285      2.00000
      9       5.2097      2.00000
     10       5.6751      2.00078
     11       6.8386     -0.00011
     12       8.0070     -0.00000
     13       8.2260     -0.00000
     14       8.8668     -0.00000
     15       9.6454     -0.00000
     16      10.3638     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8073      2.00000
      2      -3.2358      2.00000
      3      -2.7743      2.00000
      4      -1.3051      2.00000
      5       2.5574      2.00000
      6       2.7945      2.00000
      7       3.9803      2.00000
      8       4.4939      2.00000
      9       4.7010      2.00000
     10       5.3599      2.00000
     11       6.7054     -0.00327
     12       8.0453     -0.00000
     13       8.3891     -0.00000
     14       8.6181     -0.00000
     15       9.5082     -0.00000
     16      10.1049     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0863      2.00000
      2      -4.0863      2.00000
      3      -2.0923      2.00000
      4      -2.0923      2.00000
      5       2.9873      2.00000
      6       2.9873      2.00000
      7       3.9095      2.00000
      8       3.9095      2.00000
      9       4.9046      2.00000
     10       4.9046      2.00000
     11       7.1911     -0.00000
     12       7.1911     -0.00000
     13       9.0649     -0.00000
     14       9.0649     -0.00000
     15       9.2928     -0.00000
     16       9.2928     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5098      2.00000
      2      -3.4989      2.00000
      3      -2.0753      2.00000
      4      -0.4274      2.00000
      5       1.9374      2.00000
      6       3.2936      2.00000
      7       3.9143      2.00000
      8       4.9532      2.00000
      9       5.1809      2.00000
     10       6.1310      1.68458
     11       7.4313     -0.00000
     12       7.6826     -0.00000
     13       7.7526     -0.00000
     14       8.6238     -0.00000
     15       8.8825     -0.00000
     16       9.8992     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4027      2.00000
      2      -3.3929      2.00000
      3      -2.1746      2.00000
      4      -0.5055      2.00000
      5       2.0318      2.00000
      6       2.4803      2.00000
      7       3.9124      2.00000
      8       4.9748      2.00000
      9       5.6448      2.00036
     10       5.9157      2.05280
     11       6.6299     -0.01387
     12       7.5813     -0.00000
     13       8.0714     -0.00000
     14       9.1298     -0.00000
     15       9.3046     -0.00000
     16      10.0092     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0860      2.00000
      2      -3.0806      2.00000
      3      -2.5373      2.00000
      4      -0.7795      2.00000
      5       1.8738      2.00000
      6       2.3419      2.00000
      7       3.1969      2.00000
      8       4.5705      2.00000
      9       5.0906      2.00000
     10       5.7040      2.00156
     11       6.7787     -0.00058
     12       7.9155     -0.00000
     13       8.4908     -0.00000
     14       9.4205     -0.00000
     15      10.1531     -0.00000
     16      10.3528     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5757      2.00000
      2      -3.1756      2.00000
      3      -2.5811      2.00000
      4      -1.2892      2.00000
      5       1.8439      2.00000
      6       2.6244      2.00000
      7       3.1281      2.00000
      8       3.6333      2.00000
      9       4.2936      2.00000
     10       4.8666      2.00000
     11       7.7704     -0.00000
     12       8.3147     -0.00000
     13       9.2180     -0.00000
     14       9.5625     -0.00000
     15       9.9673     -0.00000
     16      10.7436     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9103      2.00000
      2      -3.9103      2.00000
      3      -1.9472      2.00000
      4      -1.9472      2.00000
      5       2.2671      2.00000
      6       2.2671      2.00000
      7       3.4427      2.00000
      8       3.4427      2.00000
      9       4.0626      2.00000
     10       4.0626      2.00000
     11       8.5472     -0.00000
     12       8.5472     -0.00000
     13       9.1302     -0.00000
     14       9.1302     -0.00000
     15      10.5914     -0.00000
     16      10.5914     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0944      2.00000
      2      -3.3359      2.00000
      3      -2.7403      2.00000
      4      -0.9805      2.00000
      5       2.1607      2.00000
      6       3.7946      2.00000
      7       4.4721      2.00000
      8       5.0421      2.00000
      9       5.2114      2.00000
     10       6.2240      0.97714
     11       6.5247     -0.05374
     12       6.7602     -0.00093
     13       7.6122     -0.00000
     14       8.0725     -0.00000
     15       8.1452     -0.00000
     16      10.2221     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9934      2.00000
      2      -3.2434      2.00000
      3      -2.7351      2.00000
      4      -0.9837      2.00000
      5       2.2326      2.00000
      6       2.6988      2.00000
      7       4.1382      2.00000
      8       4.8753      2.00000
      9       5.2383      2.00000
     10       5.8409      2.02166
     11       6.4094     -0.03559
     12       7.2537     -0.00000
     13       8.1195     -0.00000
     14       8.3857     -0.00000
     15       9.1695     -0.00000
     16      10.2008     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6982      2.00000
      2      -3.0400      2.00000
      3      -2.7183      2.00000
      4      -1.0594      2.00000
      5       1.7061      2.00000
      6       2.4082      2.00000
      7       3.2421      2.00000
      8       3.6701      2.00000
      9       4.7498      2.00000
     10       5.2013      2.00000
     11       7.3577     -0.00000
     12       7.8049     -0.00000
     13       9.1823     -0.00000
     14       9.5798     -0.00000
     15       9.7943     -0.00000
     16      10.4148     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2388      2.00000
      2      -3.1980      2.00000
      3      -2.3856      2.00000
      4      -1.3434      2.00000
      5       1.3267      2.00000
      6       2.1542      2.00000
      7       2.7948      2.00000
      8       3.3167      2.00000
      9       3.8265      2.00000
     10       4.5792      2.00000
     11       7.6507     -0.00000
     12       8.7615     -0.00000
     13       9.3739     -0.00000
     14      10.0992     -0.00000
     15      10.7325     -0.00000
     16      11.1329     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6877      2.00000
      2      -3.6877      2.00000
      3      -1.8433      2.00000
      4      -1.8433      2.00000
      5       1.5544      2.00000
      6       1.5544      2.00000
      7       2.9933      2.00000
      8       2.9933      2.00000
      9       3.9382      2.00000
     10       3.9382      2.00000
     11       8.1621     -0.00000
     12       8.1621     -0.00000
     13      10.2213     -0.00000
     14      10.2213     -0.00000
     15      11.0476     -0.00000
     16      11.0476     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7720      2.00000
      2      -3.5726      2.00000
      3      -2.8948      2.00000
      4      -1.1488      2.00000
      5       2.5269      2.00000
      6       4.1801      2.00000
      7       4.4101      2.00000
      8       5.1867      2.00000
      9       5.1879      2.00000
     10       5.5071      2.00001
     11       6.2861      0.48206
     12       6.8265     -0.00016
     13       7.1680     -0.00000
     14       7.9276     -0.00000
     15       8.0459     -0.00000
     16      10.1613     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6767      2.00000
      2      -3.4995      2.00000
      3      -2.8377      2.00000
      4      -1.1365      2.00000
      5       2.5075      2.00000
      6       3.1173      2.00000
      7       3.9904      2.00000
      8       4.3528      2.00000
      9       4.9188      2.00000
     10       5.9955      2.06769
     11       6.6415     -0.01138
     12       6.9478     -0.00000
     13       7.7791     -0.00000
     14       8.4121     -0.00000
     15       9.1235     -0.00000
     16      10.0327     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4026      2.00000
      2      -3.3363      2.00000
      3      -2.6683      2.00000
      4      -1.1665      2.00000
      5       1.8152      2.00000
      6       2.4640      2.00000
      7       3.2401      2.00000
      8       3.5285      2.00000
      9       4.5687      2.00000
     10       4.7568      2.00000
     11       7.2238     -0.00000
     12       8.4082     -0.00000
     13       9.0262     -0.00000
     14       9.0747     -0.00000
     15       9.8733     -0.00000
     16      10.6866     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9949      2.00000
      2      -3.2976      2.00000
      3      -2.3422      2.00000
      4      -1.3987      2.00000
      5       1.2345      2.00000
      6       1.7921      2.00000
      7       2.7062      2.00000
      8       3.5845      2.00000
      9       3.6439      2.00000
     10       4.4862      2.00000
     11       7.2344     -0.00000
     12       8.2482     -0.00000
     13       9.8256     -0.00000
     14      10.3940     -0.00000
     15      10.7676     -0.00000
     16      11.1435     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5615      2.00000
      2      -3.5615      2.00000
      3      -1.8576      2.00000
      4      -1.8576      2.00000
      5       1.2738      2.00000
      6       1.2738      2.00000
      7       2.8531      2.00000
      8       2.8531      2.00000
      9       4.0959      2.00000
     10       4.0959      2.00000
     11       7.5911     -0.00000
     12       7.5911     -0.00000
     13      10.4272     -0.00000
     14      10.4272     -0.00000
     15      11.3891     -0.00000
     16      11.3891     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0303      2.00000
      2      -3.3851      2.00000
      3      -2.9646      2.00000
      4      -0.7410      2.00000
      5       2.6439      2.00000
      6       3.8489      2.00000
      7       4.1684      2.00000
      8       4.8119      2.00000
      9       5.1991      2.00000
     10       6.1381      1.64073
     11       6.3113      0.31715
     12       6.4384     -0.06376
     13       7.2310     -0.00000
     14       8.4950     -0.00000
     15       8.5000     -0.00000
     16       9.8924     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9295      2.00000
      2      -3.2892      2.00000
      3      -2.9434      2.00000
      4      -0.7907      2.00000
      5       2.5172      2.00000
      6       3.0430      2.00000
      7       4.1312      2.00000
      8       4.3132      2.00000
      9       4.8354      2.00000
     10       5.9095      2.04993
     11       6.6033     -0.02115
     12       7.2327     -0.00000
     13       7.9694     -0.00000
     14       8.1446     -0.00000
     15       9.0469     -0.00000
     16      10.2741     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6358      2.00000
      2      -3.0718      2.00000
      3      -2.8789      2.00000
      4      -1.0050      2.00000
      5       1.7960      2.00000
      6       2.9149      2.00000
      7       3.2343      2.00000
      8       3.4597      2.00000
      9       4.5581      2.00000
     10       5.2979      2.00000
     11       7.1533     -0.00000
     12       7.7250     -0.00000
     13       8.6510     -0.00000
     14       9.2334     -0.00000
     15       9.7952     -0.00000
     16      11.0144     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1814      2.00000
      2      -3.2029      2.00000
      3      -2.4917      2.00000
      4      -1.4217      2.00000
      5       1.3781      2.00000
      6       2.1235      2.00000
      7       2.9164      2.00000
      8       3.6327      2.00000
      9       4.1561      2.00000
     10       4.4810      2.00000
     11       7.2169     -0.00000
     12       7.8674     -0.00000
     13       9.1402     -0.00000
     14      10.3391     -0.00000
     15      10.7557     -0.00000
     16      11.0371     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6473      2.00000
      2      -3.6473      2.00000
      3      -1.9500      2.00000
      4      -1.9500      2.00000
      5       1.4891      2.00000
      6       1.4891      2.00000
      7       3.3037      2.00000
      8       3.3037      2.00000
      9       4.1159      2.00000
     10       4.1159      2.00000
     11       7.4406     -0.00000
     12       7.4406     -0.00000
     13       9.9603     -0.00000
     14       9.9603     -0.00000
     15      11.1596     -0.00000
     16      11.1596     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4545      2.00000
      2      -3.6161      2.00000
      3      -2.2479      2.00000
      4      -0.1622      2.00000
      5       2.4458      2.00000
      6       3.3427      2.00000
      7       3.8787      2.00000
      8       4.8916      2.00000
      9       5.1010      2.00000
     10       5.5186      2.00001
     11       7.0071     -0.00000
     12       7.3843     -0.00000
     13       7.5038     -0.00000
     14       8.5914     -0.00000
     15       9.3942     -0.00000
     16       9.9587     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3475      2.00000
      2      -3.5110      2.00000
      3      -2.3088      2.00000
      4      -0.3415      2.00000
      5       2.4512      2.00000
      6       2.7002      2.00000
      7       4.0024      2.00000
      8       4.6554      2.00000
      9       5.2097      2.00000
     10       5.7777      2.00744
     11       6.5869     -0.02673
     12       7.2402     -0.00000
     13       8.2998     -0.00000
     14       8.6437     -0.00000
     15       8.9671     -0.00000
     16      10.5981     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0314      2.00000
      2      -3.2030      2.00000
      3      -2.5772      2.00000
      4      -0.8107      2.00000
      5       1.9721      2.00000
      6       2.8883      2.00000
      7       3.4338      2.00000
      8       4.1049      2.00000
      9       4.9732      2.00000
     10       5.9382      2.06241
     11       6.6637     -0.00759
     12       7.6242     -0.00000
     13       8.2414     -0.00000
     14       8.4551     -0.00000
     15      10.1794     -0.00000
     16      10.8139     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5231      2.00000
      2      -3.1591      2.00000
      3      -2.6953      2.00000
      4      -1.4093      2.00000
      5       1.8094      2.00000
      6       2.9871      2.00000
      7       3.3329      2.00000
      8       3.6260      2.00000
      9       4.5302      2.00000
     10       5.1297      2.00000
     11       7.4536     -0.00000
     12       7.5805     -0.00000
     13       8.3298     -0.00000
     14       9.3702     -0.00000
     15       9.8640     -0.00000
     16      10.8954     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8648      2.00000
      2      -3.8648      2.00000
      3      -2.0726      2.00000
      4      -2.0726      2.00000
      5       2.1818      2.00000
      6       2.1818      2.00000
      7       3.9024      2.00000
      8       3.9024      2.00000
      9       4.2632      2.00000
     10       4.2632      2.00000
     11       7.7081     -0.00000
     12       7.7081     -0.00000
     13       8.8597     -0.00000
     14       8.8597     -0.00000
     15      10.3925     -0.00000
     16      10.3925     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7513      2.00000
      2      -3.8190      2.00000
      3      -1.4479      2.00000
      4       0.1783      2.00000
      5       2.3745      2.00000
      6       2.9929      2.00000
      7       3.5913      2.00000
      8       4.6323      2.00000
      9       4.7514      2.00000
     10       5.7121      2.00188
     11       7.3975     -0.00000
     12       8.0028     -0.00000
     13       8.4886     -0.00000
     14       8.5244     -0.00000
     15       9.9574     -0.00000
     16      10.0953     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6410      2.00000
      2      -3.7110      2.00000
      3      -1.6702      2.00000
      4      -0.0757      2.00000
      5       2.3689      2.00000
      6       2.7702      2.00000
      7       4.0266      2.00000
      8       4.1934      2.00000
      9       5.4002      2.00000
     10       5.6428      2.00034
     11       7.1231     -0.00000
     12       7.5568     -0.00000
     13       8.3669     -0.00000
     14       9.1258     -0.00000
     15       9.4304     -0.00000
     16      10.2894     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3133      2.00000
      2      -3.3929      2.00000
      3      -2.3186      2.00000
      4      -0.6438      2.00000
      5       2.2900      2.00000
      6       2.8075      2.00000
      7       4.2177      2.00000
      8       4.5520      2.00000
      9       5.2492      2.00000
     10       5.5421      2.00002
     11       6.6733     -0.00631
     12       7.7914     -0.00000
     13       8.2786     -0.00000
     14       8.5302     -0.00000
     15       9.3030     -0.00000
     16      10.3061     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7782      2.00000
      2      -3.2237      2.00000
      3      -2.8380      2.00000
      4      -1.3858      2.00000
      5       2.4554      2.00000
      6       3.2728      2.00000
      7       3.8556      2.00000
      8       4.6870      2.00000
      9       4.7485      2.00000
     10       5.6015      2.00011
     11       6.7328     -0.00178
     12       8.0112     -0.00000
     13       8.1697     -0.00000
     14       8.2901     -0.00000
     15       8.5223     -0.00000
     16       9.8547     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0592      2.00000
      2      -4.0592      2.00000
      3      -2.1685      2.00000
      4      -2.1685      2.00000
      5       3.0271      2.00000
      6       3.0271      2.00000
      7       3.9520      2.00000
      8       3.9520      2.00000
      9       5.2969      2.00000
     10       5.2969      2.00000
     11       7.2323     -0.00000
     12       7.2323     -0.00000
     13       8.2836     -0.00000
     14       8.2836     -0.00000
     15       9.0085     -0.00000
     16       9.0085     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7008      2.00000
      2      -4.2549      2.00000
      3      -1.0166      2.00000
      4       0.4817      2.00000
      5       3.0389      2.00000
      6       3.0528      2.00000
      7       3.4521      2.00000
      8       4.2035      2.00000
      9       4.3641      2.00000
     10       5.1809      2.00000
     11       7.1956     -0.00000
     12       8.0121     -0.00000
     13       8.5000     -0.00000
     14       9.4118     -0.00000
     15      10.0989     -0.00000
     16      10.2964     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5905      2.00000
      2      -4.1435      2.00000
      3      -1.3605      2.00000
      4       0.1540      2.00000
      5       2.9389      2.00000
      6       3.1836      2.00000
      7       3.5838      2.00000
      8       4.4076      2.00000
      9       4.5821      2.00000
     10       5.3476      2.00000
     11       7.0948     -0.00000
     12       8.2110     -0.00000
     13       8.4148     -0.00000
     14       8.7393     -0.00000
     15       9.7567     -0.00000
     16      10.1896     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2625      2.00000
      2      -3.8131      2.00000
      3      -2.1674      2.00000
      4      -0.6545      2.00000
      5       3.0499      2.00000
      6       3.5297      2.00000
      7       3.9180      2.00000
      8       4.6567      2.00000
      9       5.0675      2.00000
     10       5.6958      2.00129
     11       6.6465     -0.01042
     12       7.5131     -0.00000
     13       7.7115     -0.00000
     14       8.6740     -0.00000
     15       9.4266     -0.00000
     16       9.6092     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7260      2.00000
      2      -3.3262      2.00000
      3      -3.0461      2.00000
      4      -1.6116      2.00000
      5       3.4770      2.00000
      6       4.0376      2.00000
      7       4.3697      2.00000
      8       4.7449      2.00000
      9       5.3688      2.00000
     10       5.5974      2.00009
     11       6.4923     -0.06656
     12       6.6902     -0.00451
     13       7.0850     -0.00000
     14       8.3885     -0.00000
     15       8.5147     -0.00000
     16       8.8287     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0031      2.00000
      2      -4.0031      2.00000
      3      -2.5038      2.00000
      4      -2.5038      2.00000
      5       4.0599      2.00000
      6       4.0599      2.00000
      7       4.7204      2.00000
      8       4.7204      2.00000
      9       5.2472      2.00000
     10       5.2472      2.00000
     11       6.4772     -0.07006
     12       6.4772     -0.07006
     13       7.5016     -0.00000
     14       7.5016     -0.00000
     15       8.3824     -0.00000
     16       8.3824     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6176      2.00000
      2      -4.1411      2.00000
      3      -1.3430      2.00000
      4       0.2685      2.00000
      5       2.7982      2.00000
      6       3.1562      2.00000
      7       3.5476      2.00000
      8       4.3236      2.00000
      9       4.5390      2.00000
     10       5.5301      2.00001
     11       7.2145     -0.00000
     12       8.2175     -0.00000
     13       8.6709     -0.00000
     14       8.8390     -0.00000
     15       9.5844     -0.00000
     16       9.8887     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5084      2.00000
      2      -4.0304      2.00000
      3      -1.5861      2.00000
      4       0.0148      2.00000
      5       2.6497      2.00000
      6       2.9460      2.00000
      7       3.7361      2.00000
      8       4.2250      2.00000
      9       5.2635      2.00000
     10       5.7167      2.00209
     11       7.0429     -0.00000
     12       7.4609     -0.00000
     13       8.5379     -0.00000
     14       9.0879     -0.00000
     15       9.5447     -0.00000
     16      10.0476     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1840      2.00000
      2      -3.7027      2.00000
      3      -2.2417      2.00000
      4      -0.6694      2.00000
      5       2.5019      2.00000
      6       3.2023      2.00000
      7       3.6205      2.00000
      8       4.8584      2.00000
      9       5.5361      2.00001
     10       5.8185      2.01529
     11       6.5520     -0.04120
     12       6.9749     -0.00000
     13       8.2333     -0.00000
     14       8.8201     -0.00000
     15       9.2133     -0.00000
     16      10.2645     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6556      2.00000
      2      -3.2438      2.00000
      3      -3.0121      2.00000
      4      -1.5539      2.00000
      5       2.8084      2.00000
      6       3.5648      2.00000
      7       3.9128      2.00000
      8       4.5481      2.00000
      9       5.2337      2.00000
     10       5.4524      2.00000
     11       6.6453     -0.01063
     12       7.1035     -0.00000
     13       7.9771     -0.00000
     14       8.3891     -0.00000
     15       8.7543     -0.00000
     16      10.0702     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9499      2.00000
      2      -3.9499      2.00000
      3      -2.4150      2.00000
      4      -2.4150      2.00000
      5       3.4185      2.00000
      6       3.4185      2.00000
      7       4.1626      2.00000
      8       4.1626      2.00000
      9       5.0860      2.00000
     10       5.0860      2.00000
     11       7.1079     -0.00000
     12       7.1079     -0.00000
     13       7.8156     -0.00000
     14       7.8156     -0.00000
     15       9.3227     -0.00000
     16       9.3227     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3492      2.00000
      2      -3.8737      2.00000
      3      -2.0987      2.00000
      4      -0.3227      2.00000
      5       2.7552      2.00000
      6       3.4831      2.00000
      7       3.9167      2.00000
      8       4.6188      2.00000
      9       4.8257      2.00000
     10       6.0484      2.00951
     11       6.9976     -0.00000
     12       7.5734     -0.00000
     13       7.6640     -0.00000
     14       8.5991     -0.00000
     15       9.0538     -0.00000
     16       9.6498     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2435      2.00000
      2      -3.7653      2.00000
      3      -2.1817      2.00000
      4      -0.4309      2.00000
      5       2.5128      2.00000
      6       2.8336      2.00000
      7       3.7169      2.00000
      8       4.9952      2.00000
      9       5.4758      2.00000
     10       6.0730      1.94695
     11       6.3725      0.04395
     12       7.0546     -0.00000
     13       8.0069     -0.00000
     14       9.0559     -0.00000
     15       9.5365     -0.00000
     16       9.6759     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9314      2.00000
      2      -3.4461      2.00000
      3      -2.4930      2.00000
      4      -0.8163      2.00000
      5       1.8799      2.00000
      6       2.7896      2.00000
      7       3.3832      2.00000
      8       4.5062      2.00000
      9       5.5123      2.00001
     10       5.7012      2.00146
     11       6.7639     -0.00085
     12       7.1527     -0.00000
     13       8.5300     -0.00000
     14       9.3024     -0.00000
     15       9.7070     -0.00000
     16      10.1707     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4312      2.00000
      2      -3.1197      2.00000
      3      -2.8801      2.00000
      4      -1.4766      2.00000
      5       1.8296      2.00000
      6       2.9024      2.00000
      7       3.1482      2.00000
      8       3.8293      2.00000
      9       4.7856      2.00000
     10       5.3099      2.00000
     11       7.3858     -0.00000
     12       7.8512     -0.00000
     13       8.7398     -0.00000
     14       9.4726     -0.00000
     15       9.6752     -0.00000
     16      10.5342     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7865      2.00000
      2      -3.7865      2.00000
      3      -2.2308      2.00000
      4      -2.2308      2.00000
      5       2.3049      2.00000
      6       2.3049      2.00000
      7       3.4508      2.00000
      8       3.4508      2.00000
      9       4.7949      2.00000
     10       4.7949      2.00000
     11       7.9516     -0.00000
     12       7.9516     -0.00000
     13       8.8570     -0.00000
     14       8.8570     -0.00000
     15      10.4651     -0.00000
     16      10.4651     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9381      2.00000
      2      -3.5572      2.00000
      3      -2.8864      2.00000
      4      -0.9843      2.00000
      5       2.9574      2.00000
      6       3.9840      2.00000
      7       4.4551      2.00000
      8       4.9403      2.00000
      9       4.9659      2.00000
     10       6.4094     -0.03565
     11       6.5973     -0.02310
     12       6.6472     -0.01028
     13       6.8866     -0.00003
     14       7.9425     -0.00000
     15       8.2117     -0.00000
     16       9.3712     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8389      2.00000
      2      -3.4518      2.00000
      3      -2.8794      2.00000
      4      -0.9929      2.00000
      5       2.7784      2.00000
      6       2.8867      2.00000
      7       4.0282      2.00000
      8       4.8154      2.00000
      9       5.4333      2.00000
     10       5.9227      2.05594
     11       6.3157      0.29123
     12       6.9668     -0.00000
     13       7.9375     -0.00000
     14       8.1639     -0.00000
     15       9.2665     -0.00000
     16       9.4860     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5505      2.00000
      2      -3.1421      2.00000
      3      -2.9171      2.00000
      4      -1.0995      2.00000
      5       1.7584      2.00000
      6       2.4681      2.00000
      7       3.3374      2.00000
      8       3.8893      2.00000
      9       4.9232      2.00000
     10       5.4994      2.00000
     11       7.2468     -0.00000
     12       7.7319     -0.00000
     13       9.0762     -0.00000
     14       9.3282     -0.00000
     15       9.7571     -0.00000
     16       9.9921     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1062      2.00000
      2      -3.1394      2.00000
      3      -2.6530      2.00000
      4      -1.4623      2.00000
      5       1.3050      2.00000
      6       2.1262      2.00000
      7       2.4620      2.00000
      8       3.4786      2.00000
      9       4.4703      2.00000
     10       5.2652      2.00000
     11       7.7040     -0.00000
     12       8.7200     -0.00000
     13       9.2516     -0.00000
     14       9.6480     -0.00000
     15      10.4083     -0.00000
     16      10.6718     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5854      2.00000
      2      -3.5854      2.00000
      3      -2.0467      2.00000
      4      -2.0467      2.00000
      5       1.5003      2.00000
      6       1.5003      2.00000
      7       2.7462      2.00000
      8       2.7462      2.00000
      9       4.8416      2.00000
     10       4.8416      2.00000
     11       8.2738     -0.00000
     12       8.2738     -0.00000
     13       9.6853     -0.00000
     14       9.6853     -0.00000
     15      10.6820     -0.00000
     16      10.6820     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6200      2.00000
      2      -3.5115      2.00000
      3      -3.2622      2.00000
      4      -1.2362      2.00000
      5       3.2205      2.00000
      6       4.3703      2.00000
      7       4.6855      2.00000
      8       5.0906      2.00000
      9       5.2663      2.00000
     10       5.5072      2.00001
     11       6.0239      2.04742
     12       6.5881     -0.02632
     13       7.0104     -0.00000
     14       7.5523     -0.00000
     15       7.9091     -0.00000
     16       9.4195     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5271      2.00000
      2      -3.4260      2.00000
      3      -3.2052      2.00000
      4      -1.2205      2.00000
      5       2.9068      2.00000
      6       3.2531      2.00000
      7       4.2322      2.00000
      8       4.3734      2.00000
      9       5.0863      2.00000
     10       5.8761      2.03489
     11       6.6180     -0.01685
     12       6.7700     -0.00073
     13       7.5026     -0.00000
     14       8.2988     -0.00000
     15       9.0477     -0.00000
     16       9.4641     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2617      2.00000
      2      -3.2583      2.00000
      3      -2.9959      2.00000
      4      -1.2456      2.00000
      5       1.9028      2.00000
      6       2.3885      2.00000
      7       2.9670      2.00000
      8       4.2316      2.00000
      9       4.5350      2.00000
     10       5.2375      2.00000
     11       7.0324     -0.00000
     12       8.5902     -0.00000
     13       8.7424     -0.00000
     14       9.5055     -0.00000
     15       9.6739     -0.00000
     16      10.0515     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8737      2.00000
      2      -3.2436      2.00000
      3      -2.5575      2.00000
      4      -1.4922      2.00000
      5       1.2249      2.00000
      6       1.7171      2.00000
      7       2.2830      2.00000
      8       3.3022      2.00000
      9       4.6401      2.00000
     10       5.1763      2.00000
     11       7.5453     -0.00000
     12       8.6914     -0.00000
     13       9.5488     -0.00000
     14       9.7934     -0.00000
     15      10.4430     -0.00000
     16      10.5700     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4766      2.00000
      2      -3.4766      2.00000
      3      -1.9957      2.00000
      4      -1.9957      2.00000
      5       1.1921      2.00000
      6       1.1921      2.00000
      7       2.5247      2.00000
      8       2.5247      2.00000
      9       4.9631      2.00000
     10       4.9631      2.00000
     11       8.1498     -0.00000
     12       8.1498     -0.00000
     13       9.5606     -0.00000
     14       9.5606     -0.00000
     15      10.9485     -0.00000
     16      10.9485     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8831      2.00000
      2      -3.6275      2.00000
      3      -2.9881      2.00000
      4      -0.8424      2.00000
      5       3.2863      2.00000
      6       4.0344      2.00000
      7       4.5577      2.00000
      8       4.8290      2.00000
      9       4.9325      2.00000
     10       5.8045      2.01209
     11       6.2403      0.83987
     12       6.4269     -0.05563
     13       6.8920     -0.00002
     14       8.1925     -0.00000
     15       8.4071     -0.00000
     16       9.8786     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7845      2.00000
      2      -3.5227      2.00000
      3      -2.9703      2.00000
      4      -0.8747      2.00000
      5       2.6653      2.00000
      6       3.3677      2.00000
      7       4.4343      2.00000
      8       4.5727      2.00000
      9       4.7536      2.00000
     10       5.9270      2.05781
     11       6.2960      0.41393
     12       6.6634     -0.00764
     13       7.9312     -0.00000
     14       8.1483     -0.00000
     15       9.3928     -0.00000
     16       9.8716     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4979      2.00000
      2      -3.2170      2.00000
      3      -2.9708      2.00000
      4      -1.0568      2.00000
      5       1.7623      2.00000
      6       2.6387      2.00000
      7       3.2652      2.00000
      8       4.3654      2.00000
      9       4.7636      2.00000
     10       5.2761      2.00000
     11       6.6361     -0.01248
     12       7.9497     -0.00000
     13       9.1459     -0.00000
     14       9.2331     -0.00000
     15       9.6416     -0.00000
     16      10.1839     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0592      2.00000
      2      -3.1491      2.00000
      3      -2.7218      2.00000
      4      -1.5026      2.00000
      5       1.3061      2.00000
      6       2.1207      2.00000
      7       2.5161      2.00000
      8       3.7312      2.00000
      9       4.7970      2.00000
     10       5.1124      2.00000
     11       7.1510     -0.00000
     12       8.3116     -0.00000
     13       9.4289     -0.00000
     14       9.6645     -0.00000
     15      10.0224     -0.00000
     16      10.7352     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5546      2.00000
      2      -3.5546      2.00000
      3      -2.1156      2.00000
      4      -2.1156      2.00000
      5       1.4510      2.00000
      6       1.4510      2.00000
      7       2.9225      2.00000
      8       2.9225      2.00000
      9       5.0239      2.00000
     10       5.0239      2.00000
     11       7.7217     -0.00000
     12       7.7217     -0.00000
     13       9.5387     -0.00000
     14       9.5387     -0.00000
     15      10.6297     -0.00000
     16      10.6297     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3015      2.00000
      2      -3.9578      2.00000
      3      -2.1931      2.00000
      4      -0.1623      2.00000
      5       3.1317      2.00000
      6       3.5288      2.00000
      7       4.0381      2.00000
      8       4.5636      2.00000
      9       4.8745      2.00000
     10       5.3437      2.00000
     11       6.5057     -0.06187
     12       7.4607     -0.00000
     13       7.5238     -0.00000
     14       8.5859     -0.00000
     15       9.3478     -0.00000
     16      10.2537     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1960      2.00000
      2      -3.8497      2.00000
      3      -2.2554      2.00000
      4      -0.3274      2.00000
      5       2.4905      2.00000
      6       3.3223      2.00000
      7       3.9984      2.00000
      8       4.7755      2.00000
      9       4.9826      2.00000
     10       5.8912      2.04154
     11       6.3267      0.23061
     12       6.6420     -0.01127
     13       8.1817     -0.00000
     14       8.9644     -0.00000
     15       9.2629     -0.00000
     16      10.3459     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8848      2.00000
      2      -3.5319      2.00000
      3      -2.5139      2.00000
      4      -0.8280      2.00000
      5       1.8794      2.00000
      6       3.0201      2.00000
      7       4.0340      2.00000
      8       4.2073      2.00000
      9       5.0879      2.00000
     10       5.8237      2.01663
     11       6.2964      0.41083
     12       7.2825     -0.00000
     13       8.4684     -0.00000
     14       8.8075     -0.00000
     15       9.9566     -0.00000
     16      10.2226     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3871      2.00000
      2      -3.1419      2.00000
      3      -2.9208      2.00000
      4      -1.5471      2.00000
      5       1.7755      2.00000
      6       3.0329      2.00000
      7       3.2544      2.00000
      8       4.2361      2.00000
      9       4.9472      2.00000
     10       5.2593      2.00000
     11       6.7379     -0.00158
     12       7.8202     -0.00000
     13       8.3978     -0.00000
     14       9.3637     -0.00000
     15       9.6022     -0.00000
     16      10.3763     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7502      2.00000
      2      -3.7502      2.00000
      3      -2.3107      2.00000
      4      -2.3107      2.00000
      5       2.2165      2.00000
      6       2.2165      2.00000
      7       3.7799      2.00000
      8       3.7799      2.00000
      9       4.9958      2.00000
     10       4.9958      2.00000
     11       7.2833     -0.00000
     12       7.2833     -0.00000
     13       9.0101     -0.00000
     14       9.0101     -0.00000
     15      10.0576     -0.00000
     16      10.0576     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5917      2.00000
      2      -4.1902      2.00000
      3      -1.4055      2.00000
      4       0.3617      2.00000
      5       3.0604      2.00000
      6       3.1814      2.00000
      7       3.6251      2.00000
      8       4.2889      2.00000
      9       4.7337      2.00000
     10       5.0047      2.00000
     11       6.9027     -0.00002
     12       8.2256     -0.00000
     13       8.2593     -0.00000
     14       8.6224     -0.00000
     15       9.9402     -0.00000
     16      10.2183     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4825      2.00000
      2      -4.0797      2.00000
      3      -1.6221      2.00000
      4       0.0410      2.00000
      5       2.6430      2.00000
      6       3.3960      2.00000
      7       3.9048      2.00000
      8       4.0729      2.00000
      9       5.0548      2.00000
     10       5.5019      2.00000
     11       6.7794     -0.00057
     12       7.3006     -0.00000
     13       8.4100     -0.00000
     14       9.1874     -0.00000
     15       9.5297     -0.00000
     16      10.1890     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1585      2.00000
      2      -3.7524      2.00000
      3      -2.2391      2.00000
      4      -0.7063      2.00000
      5       2.4211      2.00000
      6       3.6853      2.00000
      7       3.9510      2.00000
      8       4.5917      2.00000
      9       5.2245      2.00000
     10       5.6862      2.00102
     11       6.5747     -0.03144
     12       6.8091     -0.00026
     13       8.4897     -0.00000
     14       8.5846     -0.00000
     15       9.0911     -0.00000
     16      10.2720     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2      -3.2774      2.00000
      3      -3.0091      2.00000
      4      -1.6030      2.00000
      5       2.6675      2.00000
      6       4.1034      2.00000
      7       4.1246      2.00000
      8       4.4109      2.00000
      9       5.1590      2.00000
     10       5.5502      2.00002
     11       6.3425      0.15446
     12       7.1776     -0.00000
     13       7.7192     -0.00000
     14       8.4541     -0.00000
     15       8.6103     -0.00000
     16       9.7681     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9276      2.00000
      2      -3.9276      2.00000
      3      -2.4634      2.00000
      4      -2.4634      2.00000
      5       3.3029      2.00000
      6       3.3029      2.00000
      7       4.5210      2.00000
      8       4.5210      2.00000
      9       5.2492      2.00000
     10       5.2492      2.00000
     11       6.6626     -0.00776
     12       6.6626     -0.00776
     13       7.9875     -0.00000
     14       7.9875     -0.00000
     15       9.0095     -0.00000
     16       9.0095     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.886 -67.506   0.029  -0.018  -0.000   0.046  -0.029  -0.000
-67.506 116.679  -0.047   0.030   0.000  -0.076   0.049   0.000
  0.029  -0.047   9.205   0.001   0.000  14.659   0.002   0.000
 -0.018   0.030   0.001   9.208  -0.000   0.002  14.665  -0.000
 -0.000   0.000   0.000  -0.000   9.206   0.000  -0.000  14.662
  0.046  -0.076  14.659   0.002   0.000  23.356   0.003   0.000
 -0.029   0.049   0.002  14.665  -0.000   0.003  23.364  -0.000
 -0.000   0.000   0.000  -0.000  14.662   0.000  -0.000  23.359
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.093   0.067   0.000   0.014  -0.011   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.045  -0.031   0.000  -0.012   0.008   0.000   0.000  -0.000  -0.001  -0.000   0.000
 -0.093   0.045   2.625  -0.075   0.000  -0.634   0.016   0.000   0.000  -0.001  -0.033   0.000  -0.005
  0.067  -0.031  -0.075   2.504   0.000   0.016  -0.623   0.000   0.000   0.057  -0.120   0.000   0.008
  0.000   0.000   0.000   0.000   2.678   0.000   0.000  -0.682   0.104   0.000   0.000   0.013   0.000
  0.014  -0.012  -0.634   0.016   0.000   0.185  -0.003   0.000  -0.000   0.001   0.007   0.000   0.002
 -0.011   0.008   0.016  -0.623   0.000  -0.003   0.182  -0.000   0.000  -0.014   0.029   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.682  -0.000   0.000   0.204  -0.026   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.104   0.000  -0.000  -0.026   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.001   0.057   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.033  -0.120   0.000   0.007   0.029   0.000   0.000  -0.003   0.014   0.000  -0.002
  0.000  -0.000   0.000  -0.000   0.013   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.005   0.008   0.000   0.002  -0.001   0.000  -0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1095: real time    0.1096
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.34763    -7.34763    -7.34763
  Ewald    -184.68598  -204.95422  -238.66653     0.00000    -1.75198     0.00000
  Hartree    22.59129    16.38279    -3.92396    -0.00000     0.14886    -0.00000
  E(xc)     -79.72402   -79.80077   -80.00345    -0.00000    -0.00021     0.00000
  Local    -146.02512  -121.40757   -67.05832     0.00000     0.58908     0.00000
  n-local   331.05786   331.14188   331.37305     0.39633     0.22963    -0.57850
  augment   -68.47391   -68.86500   -68.87640    -0.00000    -0.20382     0.00000
  Kinetic   132.22114   135.06854   134.18540     0.75824     1.01112    -0.38466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38636     0.21802    -0.31783     0.00000     0.02268     0.00000
  in kB      -4.76966     2.69146    -3.92368     0.00000     0.27993     0.00000
  external pressure =       -2.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.78
      direct lattice vectors                 reciprocal lattice vectors
     4.447092291  0.000000000  0.000000000     0.224866033  0.000000000  0.000000000
     0.000000000  4.503083444 -0.155792498     0.000000000  0.220772179 -0.037514350
     0.000000000  1.094811029  6.442969661     0.000000000  0.005338322  0.154300827

  length of vectors
     4.447092291  4.505777603  6.535324723     0.224866033  0.223936780  0.154393144


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.477E-13 0.841E+01 -.238E+02   -.729E-14 -.123E+02 0.264E+02   -.278E-16 0.396E+01 -.263E+01   0.526E-15 -.674E-04 0.544E-03
   -.336E-13 -.484E+01 -.272E+02   0.657E-14 0.809E+01 0.321E+02   0.000E+00 -.317E+01 -.484E+01   -.101E-14 -.330E-04 0.387E-03
   -.481E-13 0.484E+01 0.272E+02   0.184E-14 -.809E+01 -.321E+02   0.000E+00 0.317E+01 0.484E+01   0.571E-15 0.330E-04 -.387E-03
   -.297E-13 -.841E+01 0.238E+02   -.135E-14 0.123E+02 -.264E+02   0.278E-16 -.396E+01 0.263E+01   -.573E-15 0.674E-04 -.544E-03
 -----------------------------------------------------------------------------------------------
   -.159E-12 0.305E-05 0.196E-04   -.226E-15 0.000E+00 -.355E-14   0.000E+00 0.444E-15 -.444E-15   -.489E-15 -.868E-10 -.829E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.33532      3.74036      4.26533         0.000000      0.035558     -0.055116
      1.11177      1.14873      4.87219         0.000000      0.073770      0.019019
      3.33532      4.44917      1.41499         0.000000     -0.073770     -0.019019
      1.11177      1.85753      2.02185         0.000000     -0.035558      0.055116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11269979 eV

  energy  without entropy=      -16.11600755  energy(sigma->0) =      -16.11380238
 
 d Force = 0.3936985E-02[ 0.443E-02, 0.344E-02]  d Energy = 0.1190999E-03 0.382E-02
 d Force =-0.1908065E+01[-0.195E+01,-0.187E+01]  d Ewald  =-0.3917161E+01 0.201E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0042
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0164
     LOOP+:  cpu time    5.4573: real time    5.5285


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0039: real time    0.0052
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8468: real time    0.8480
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8627: real time    0.8651

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1760805E-02  (-0.3790203E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2007117 magnetization 

 Broyden mixing:
  rms(total) = 0.24288E-01    rms(broyden)= 0.24286E-01
  rms(prec ) = 0.46279E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38363148
  Ewald energy   TEWEN  =      -630.35599972
  -Hartree energ DENC   =       -34.23690595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96037158
  PAW double counting   =      1126.61606684     -910.98193114
  entropy T*S    EENTRO =         0.00347646
  eigenvalues    EBANDS =        24.38205804
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11445496 eV

  energy without entropy =      -16.11793142  energy(sigma->0) =      -16.11561378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0103: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9567: real time    0.9585
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9787: real time    0.9816

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.5996581E-03  (-0.1110094E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2004207 magnetization 

 Broyden mixing:
  rms(total) = 0.15006E-01    rms(broyden)= 0.15006E-01
  rms(prec ) = 0.28401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  1.4447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38363148
  Ewald energy   TEWEN  =      -630.35599972
  -Hartree energ DENC   =       -34.11749934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95046109
  PAW double counting   =      1124.78387282     -909.14808542
  entropy T*S    EENTRO =         0.00343770
  eigenvalues    EBANDS =        24.25172767
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11385530 eV

  energy without entropy =      -16.11729301  energy(sigma->0) =      -16.11500120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9453: real time    0.9458
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9592: real time    0.9702

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.8262061E-03  (-0.1429210E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2032257 magnetization 

 Broyden mixing:
  rms(total) = 0.32092E-02    rms(broyden)= 0.32092E-02
  rms(prec ) = 0.55891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  0.9282  2.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38363148
  Ewald energy   TEWEN  =      -630.35599972
  -Hartree energ DENC   =       -33.97888419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93470424
  PAW double counting   =      1129.33466583     -913.69739138
  entropy T*S    EENTRO =         0.00340979
  eigenvalues    EBANDS =        24.09672273
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11302910 eV

  energy without entropy =      -16.11643889  energy(sigma->0) =      -16.11416569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0117: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9767: real time    0.9783
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0024

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.3959384E-05  (-0.1199472E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2039265 magnetization 

 Broyden mixing:
  rms(total) = 0.21810E-02    rms(broyden)= 0.21810E-02
  rms(prec ) = 0.25877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4779
  2.3206  1.0565  1.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38363148
  Ewald energy   TEWEN  =      -630.35599972
  -Hartree energ DENC   =       -33.95719682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93127020
  PAW double counting   =      1129.07068914     -913.43483231
  entropy T*S    EENTRO =         0.00340919
  eigenvalues    EBANDS =        24.07302350
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11302514 eV

  energy without entropy =      -16.11643433  energy(sigma->0) =      -16.11416153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0135
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6077: real time    0.6090
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6124: real time    0.6251

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2313257E-05  (-0.4617068E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2039265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38363148
  Ewald energy   TEWEN  =      -630.35599972
  -Hartree energ DENC   =       -33.95927885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93111025
  PAW double counting   =      1127.72159304     -912.08727682
  entropy T*S    EENTRO =         0.00341027
  eigenvalues    EBANDS =        24.07648281
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11302745 eV

  energy without entropy =      -16.11643772  energy(sigma->0) =      -16.11416421


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.5738       2 -86.6709       3 -86.6709       4 -86.5738
 
 
 
 E-fermi :   6.2765     XC(G=0):  -9.2379     alpha+bet :-11.0876


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9004      2.00000
      2      -3.5645      2.00000
      3      -0.9623      2.00000
      4      -0.0597      2.00000
      5       2.1286      2.00000
      6       2.8487      2.00000
      7       3.6574      2.00000
      8       4.2499      2.00000
      9       4.8369      2.00000
     10       6.1535      1.85309
     11       8.3231     -0.00000
     12       8.9018     -0.00000
     13       9.0340     -0.00000
     14       9.1575     -0.00000
     15       9.3905     -0.00000
     16       9.8517     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7883      2.00000
      2      -3.4564      2.00000
      3      -1.3627      2.00000
      4      -0.1263      2.00000
      5       2.0013      2.00000
      6       3.0315      2.00000
      7       3.6584      2.00000
      8       4.4913      2.00000
      9       4.9942      2.00000
     10       5.7433      2.00107
     11       8.3360     -0.00000
     12       8.7110     -0.00000
     13       9.0487     -0.00000
     14       9.2690     -0.00000
     15       9.2891     -0.00000
     16       9.6650     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4542      2.00000
      2      -3.1382      2.00000
      3      -2.2511      2.00000
      4      -0.4653      2.00000
      5       1.8869      2.00000
      6       3.4162      2.00000
      7       3.8854      2.00000
      8       4.8727      2.00000
      9       5.0512      2.00000
     10       5.2901      2.00000
     11       7.5926     -0.00000
     12       7.8113     -0.00000
     13       9.0232     -0.00000
     14       9.0671     -0.00000
     15       9.5769     -0.00000
     16       9.7210     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9059      2.00000
      2      -3.2589      2.00000
      3      -2.6008      2.00000
      4      -1.1434      2.00000
      5       2.1651      2.00000
      6       3.4985      2.00000
      7       4.3794      2.00000
      8       4.4022      2.00000
      9       5.3953      2.00000
     10       5.5242      2.00000
     11       6.7992     -0.00137
     12       7.1049     -0.00000
     13       8.3140     -0.00000
     14       8.3991     -0.00000
     15       9.6310     -0.00000
     16       9.7257     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1608      2.00000
      2      -4.1608      2.00000
      3      -1.9186      2.00000
      4      -1.9186      2.00000
      5       2.7840      2.00000
      6       2.7840      2.00000
      7       4.8788      2.00000
      8       4.8788      2.00000
      9       5.1460      2.00000
     10       5.1460      2.00000
     11       6.9303     -0.00004
     12       6.9303     -0.00004
     13       7.8392     -0.00000
     14       7.8392     -0.00000
     15       9.7378     -0.00000
     16       9.7378     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8017      2.00000
      2      -3.4874      2.00000
      3      -1.3445      2.00000
      4      -0.0742      2.00000
      5       1.9634      2.00000
      6       2.9660      2.00000
      7       3.7173      2.00000
      8       4.7415      2.00000
      9       4.9341      2.00000
     10       5.9144      2.02808
     11       8.2054     -0.00000
     12       8.5121     -0.00000
     13       8.7300     -0.00000
     14       8.9542     -0.00000
     15       9.4752     -0.00000
     16       9.7214     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6905      2.00000
      2      -3.3803      2.00000
      3      -1.6004      2.00000
      4      -0.1999      2.00000
      5       1.9264      2.00000
      6       2.7723      2.00000
      7       4.1355      2.00000
      8       4.2667      2.00000
      9       5.5618      2.00001
     10       5.6496      2.00009
     11       7.3857     -0.00000
     12       8.4053     -0.00000
     13       8.8367     -0.00000
     14       9.4048     -0.00000
     15       9.4422     -0.00000
     16       9.8043     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3596      2.00000
      2      -3.0653      2.00000
      3      -2.3071      2.00000
      4      -0.5504      2.00000
      5       1.9775      2.00000
      6       2.6401      2.00000
      7       4.1427      2.00000
      8       4.6079      2.00000
      9       5.1367      2.00000
     10       5.6355      2.00006
     11       6.9106     -0.00007
     12       8.2094     -0.00000
     13       8.3620     -0.00000
     14       9.2758     -0.00000
     15       9.6650     -0.00000
     16      10.2836     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8187      2.00000
      2      -3.2222      2.00000
      3      -2.5427      2.00000
      4      -1.1556      2.00000
      5       2.2397      2.00000
      6       2.9163      2.00000
      7       3.7878      2.00000
      8       4.4923      2.00000
      9       4.7496      2.00000
     10       5.5469      2.00000
     11       6.9571     -0.00002
     12       8.0631     -0.00000
     13       8.1519     -0.00000
     14       8.8428     -0.00000
     15       9.6059     -0.00000
     16      10.0820     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0895      2.00000
      2      -4.0895      2.00000
      3      -1.8809      2.00000
      4      -1.8809      2.00000
      5       2.7833      2.00000
      6       2.7833      2.00000
      7       3.7779      2.00000
      8       3.7779      2.00000
      9       5.2074      2.00000
     10       5.2074      2.00000
     11       7.3478     -0.00000
     12       7.3478     -0.00000
     13       8.6497     -0.00000
     14       8.6497     -0.00000
     15       9.6120     -0.00000
     16       9.6120     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5152      2.00000
      2      -3.2844      2.00000
      3      -2.1208      2.00000
      4      -0.3611      2.00000
      5       1.8970      2.00000
      6       3.3065      2.00000
      7       4.0423      2.00000
      8       5.1922      2.00000
      9       5.2213      2.00000
     10       5.6561      2.00010
     11       7.4055     -0.00000
     12       7.6066     -0.00000
     13       8.1910     -0.00000
     14       8.9173     -0.00000
     15       9.1202     -0.00000
     16       9.7207     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4071      2.00000
      2      -3.1802      2.00000
      3      -2.2010      2.00000
      4      -0.4682      2.00000
      5       1.9796      2.00000
      6       2.5962      2.00000
      7       4.2136      2.00000
      8       4.9228      2.00000
      9       5.1727      2.00000
     10       5.8835      2.01788
     11       6.7792     -0.00218
     12       7.9177     -0.00000
     13       8.1448     -0.00000
     14       9.0251     -0.00000
     15       9.4228     -0.00000
     16      10.1787     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0871      2.00000
      2      -2.8744      2.00000
      3      -2.5290      2.00000
      4      -0.7678      2.00000
      5       2.0544      2.00000
      6       2.2342      2.00000
      7       3.5143      2.00000
      8       4.2940      2.00000
      9       4.8435      2.00000
     10       5.9318      2.03507
     11       6.9510     -0.00002
     12       7.6233     -0.00000
     13       8.4264     -0.00000
     14       9.3611     -0.00000
     15      10.3558     -0.00000
     16      10.7323     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5713      2.00000
      2      -3.1565      2.00000
      3      -2.3921      2.00000
      4      -1.2131      2.00000
      5       1.9538      2.00000
      6       2.5836      2.00000
      7       3.1892      2.00000
      8       3.6583      2.00000
      9       4.0779      2.00000
     10       5.1407      2.00000
     11       7.6723     -0.00000
     12       7.9956     -0.00000
     13       8.6380     -0.00000
     14       9.7225     -0.00000
     15      10.1754     -0.00000
     16      11.1324     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8981      2.00000
      2      -3.8981      2.00000
      3      -1.7965      2.00000
      4      -1.7965      2.00000
      5       2.3116      2.00000
      6       2.3116      2.00000
      7       3.2974      2.00000
      8       3.2974      2.00000
      9       4.2653      2.00000
     10       4.2653      2.00000
     11       8.1215     -0.00000
     12       8.1215     -0.00000
     13       9.0844     -0.00000
     14       9.0844     -0.00000
     15      10.6867     -0.00000
     16      10.6867     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0912      2.00000
      2      -3.2479      2.00000
      3      -2.6628      2.00000
      4      -0.8729      2.00000
      5       2.1788      2.00000
      6       3.8132      2.00000
      7       4.3682      2.00000
      8       4.6210      2.00000
      9       5.4119      2.00000
     10       6.3438      0.46415
     11       6.6092     -0.04031
     12       6.7346     -0.00561
     13       8.0986     -0.00000
     14       8.3231     -0.00000
     15       8.4364     -0.00000
     16       9.7431     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9890      2.00000
      2      -3.1706      2.00000
      3      -2.6372      2.00000
      4      -0.8931      2.00000
      5       2.2819      2.00000
      6       2.7744      2.00000
      7       4.2884      2.00000
      8       4.3991      2.00000
      9       5.0287      2.00000
     10       5.9300      2.03432
     11       6.7603     -0.00330
     12       7.7232     -0.00000
     13       7.9522     -0.00000
     14       8.3755     -0.00000
     15       9.3796     -0.00000
     16       9.9999     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6903      2.00000
      2      -3.0313      2.00000
      3      -2.5454      2.00000
      4      -1.0099      2.00000
      5       1.8641      2.00000
      6       2.5672      2.00000
      7       3.1822      2.00000
      8       3.7225      2.00000
      9       4.3205      2.00000
     10       5.4061      2.00000
     11       7.2445     -0.00000
     12       7.8179     -0.00000
     13       8.7385     -0.00000
     14       9.6268     -0.00000
     15      10.0087     -0.00000
     16      11.0609     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2250      2.00000
      2      -3.1854      2.00000
      3      -2.2243      2.00000
      4      -1.2953      2.00000
      5       1.4934      2.00000
      6       2.2894      2.00000
      7       2.9300      2.00000
      8       3.2227      2.00000
      9       3.8218      2.00000
     10       4.4981      2.00000
     11       7.1002     -0.00000
     12       8.0914     -0.00000
     13       9.3473     -0.00000
     14      10.9034     -0.00000
     15      11.1616     -0.00000
     16      11.4309     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6678      2.00000
      2      -3.6678      2.00000
      3      -1.7372      2.00000
      4      -1.7372      2.00000
      5       1.6656      2.00000
      6       1.6656      2.00000
      7       3.1732      2.00000
      8       3.1732      2.00000
      9       3.7973      2.00000
     10       3.7973      2.00000
     11       7.4444     -0.00000
     12       7.4444     -0.00000
     13      10.5501     -0.00000
     14      10.5501     -0.00000
     15      11.6489     -0.00000
     16      11.6489     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7967      2.00000
      2      -3.5687      2.00000
      3      -2.5877      2.00000
      4      -1.1612      2.00000
      5       2.4368      2.00000
      6       3.9336      2.00000
      7       4.1744      2.00000
      8       5.2037      2.00000
      9       5.2913      2.00000
     10       5.5850      2.00001
     11       6.5687     -0.05868
     12       7.4487     -0.00000
     13       7.4977     -0.00000
     14       7.8986     -0.00000
     15       8.2670     -0.00000
     16       9.7566     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6998      2.00000
      2      -3.4972      2.00000
      3      -2.5380      2.00000
      4      -1.1410      2.00000
      5       2.5288      2.00000
      6       3.0441      2.00000
      7       3.9705      2.00000
      8       3.9912      2.00000
      9       5.1032      2.00000
     10       6.1588      1.82939
     11       6.6860     -0.01368
     12       7.3759     -0.00000
     13       7.8397     -0.00000
     14       8.6537     -0.00000
     15       9.3331     -0.00000
     16       9.6477     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4208      2.00000
      2      -3.3339      2.00000
      3      -2.4014      2.00000
      4      -1.1416      2.00000
      5       1.9185      2.00000
      6       2.6249      2.00000
      7       3.0003      2.00000
      8       3.8119      2.00000
      9       3.9768      2.00000
     10       4.9737      2.00000
     11       7.2592     -0.00000
     12       8.5677     -0.00000
     13       8.5961     -0.00000
     14       9.0855     -0.00000
     15      10.6082     -0.00000
     16      10.7461     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0034      2.00000
      2      -3.2845      2.00000
      3      -2.1485      2.00000
      4      -1.3221      2.00000
      5       1.3572      2.00000
      6       1.9537      2.00000
      7       2.9759      2.00000
      8       3.3296      2.00000
      9       3.5273      2.00000
     10       4.2961      2.00000
     11       6.9197     -0.00005
     12       7.7887     -0.00000
     13      10.3691     -0.00000
     14      10.5526     -0.00000
     15      11.4071     -0.00000
     16      11.7905      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5551      2.00000
      2      -3.5551      2.00000
      3      -1.7290      2.00000
      4      -1.7290      2.00000
      5       1.4420      2.00000
      6       1.4420      2.00000
      7       2.9538      2.00000
      8       2.9538      2.00000
      9       3.8418      2.00000
     10       3.8418      2.00000
     11       7.1332     -0.00000
     12       7.1332     -0.00000
     13      11.4106     -0.00000
     14      11.4106     -0.00000
     15      11.5912     -0.00000
     16      11.5912     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8182      2.00000
      2      -3.8194      2.00000
      3      -0.9760      2.00000
      4       0.2288      2.00000
      5       2.3982      2.00000
      6       2.9403      2.00000
      7       3.4581      2.00000
      8       4.3552      2.00000
      9       4.6312      2.00000
     10       6.1558      1.84309
     11       7.8249     -0.00000
     12       8.1482     -0.00000
     13       8.7635     -0.00000
     14       9.4288     -0.00000
     15       9.8363     -0.00000
     16      10.0455     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7065      2.00000
      2      -3.7097      2.00000
      3      -1.3472      2.00000
      4       0.0583      2.00000
      5       2.2884      2.00000
      6       3.1252      2.00000
      7       3.4977      2.00000
      8       4.4985      2.00000
      9       4.8800      2.00000
     10       5.9451      2.04094
     11       7.8368     -0.00000
     12       8.2453     -0.00000
     13       8.6295     -0.00000
     14       9.1142     -0.00000
     15       9.5018     -0.00000
     16       9.9281     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3737      2.00000
      2      -3.3860      2.00000
      3      -2.2016      2.00000
      4      -0.4862      2.00000
      5       2.2624      2.00000
      6       3.5294      2.00000
      7       3.7705      2.00000
      8       4.8077      2.00000
      9       5.3132      2.00000
     10       5.3796      2.00000
     11       7.5169     -0.00000
     12       7.8018     -0.00000
     13       8.1547     -0.00000
     14       8.7089     -0.00000
     15       9.5059     -0.00000
     16       9.7214     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8282      2.00000
      2      -3.2103      2.00000
      3      -2.8180      2.00000
      4      -1.2954      2.00000
      5       2.6011      2.00000
      6       3.7917      2.00000
      7       4.2649      2.00000
      8       4.6435      2.00000
      9       5.2821      2.00000
     10       5.6272      2.00004
     11       6.7215     -0.00723
     12       7.0037     -0.00000
     13       8.1693     -0.00000
     14       8.5035     -0.00000
     15       8.8101     -0.00000
     16       9.2565     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.0887      2.00000
      2      -4.0887      2.00000
      3      -2.1256      2.00000
      4      -2.1256      2.00000
      5       3.2155      2.00000
      6       3.2155      2.00000
      7       4.8416      2.00000
      8       4.8416      2.00000
      9       5.2367      2.00000
     10       5.2367      2.00000
     11       6.6765     -0.01599
     12       6.6765     -0.01599
     13       8.0938     -0.00000
     14       8.0938     -0.00000
     15       8.9189     -0.00000
     16       8.9189     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7376      2.00000
      2      -3.6929      2.00000
      3      -1.2812      2.00000
      4       0.0549      2.00000
      5       2.0939      2.00000
      6       3.0409      2.00000
      7       3.5495      2.00000
      8       4.6757      2.00000
      9       4.7582      2.00000
     10       6.3225      0.62182
     11       7.8537     -0.00000
     12       8.3478     -0.00000
     13       8.9167     -0.00000
     14       9.0405     -0.00000
     15       9.4484     -0.00000
     16       9.5175     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6268      2.00000
      2      -3.5841      2.00000
      3      -1.5538      2.00000
      4      -0.0759      2.00000
      5       2.1085      2.00000
      6       2.6973      2.00000
      7       3.8669      2.00000
      8       4.2964      2.00000
      9       5.5977      2.00002
     10       6.0263      2.07072
     11       7.4985     -0.00000
     12       7.9696     -0.00000
     13       8.7339     -0.00000
     14       9.2058     -0.00000
     15       9.4429     -0.00000
     16       9.9139     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2973      2.00000
      2      -3.2630      2.00000
      3      -2.2660      2.00000
      4      -0.5199      2.00000
      5       2.2487      2.00000
      6       2.5605      2.00000
      7       3.7758      2.00000
      8       4.9793      2.00000
      9       5.2654      2.00000
     10       5.7519      2.00131
     11       6.8656     -0.00025
     12       8.0351     -0.00000
     13       8.3096     -0.00000
     14       8.9304     -0.00000
     15       9.7357     -0.00000
     16      10.3868     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7591      2.00000
      2      -3.1825      2.00000
      3      -2.7164      2.00000
      4      -1.2429      2.00000
      5       2.5892      2.00000
      6       2.8330      2.00000
      7       3.9962      2.00000
      8       4.5370      2.00000
      9       4.7613      2.00000
     10       5.4006      2.00000
     11       6.7171     -0.00786
     12       8.0854     -0.00000
     13       8.4040     -0.00000
     14       8.7136     -0.00000
     15       9.6075     -0.00000
     16      10.1197     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0352      2.00000
      2      -4.0352      2.00000
      3      -2.0319      2.00000
      4      -2.0319      2.00000
      5       3.0206      2.00000
      6       3.0206      2.00000
      7       3.9608      2.00000
      8       3.9608      2.00000
      9       4.9241      2.00000
     10       4.9241      2.00000
     11       7.2176     -0.00000
     12       7.2176     -0.00000
     13       9.1464     -0.00000
     14       9.1464     -0.00000
     15       9.3219     -0.00000
     16       9.3219     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4679      2.00000
      2      -3.4384      2.00000
      3      -2.0284      2.00000
      4      -0.4088      2.00000
      5       1.9551      2.00000
      6       3.3669      2.00000
      7       3.9606      2.00000
      8       5.0438      2.00000
      9       5.2410      2.00000
     10       6.2082      1.54240
     11       7.5167     -0.00000
     12       7.7824     -0.00000
     13       7.8243     -0.00000
     14       8.6906     -0.00000
     15       8.8989     -0.00000
     16       9.9425     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3603      2.00000
      2      -3.3319      2.00000
      3      -2.1266      2.00000
      4      -0.4779      2.00000
      5       2.0506      2.00000
      6       2.5310      2.00000
      7       3.9702      2.00000
      8       5.0420      2.00000
      9       5.7233      2.00065
     10       5.9913      2.06157
     11       6.6807     -0.01492
     12       7.6610     -0.00000
     13       8.1240     -0.00000
     14       9.2096     -0.00000
     15       9.3782     -0.00000
     16      10.0540     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0420      2.00000
      2      -3.0185      2.00000
      3      -2.4868      2.00000
      4      -0.7322      2.00000
      5       1.9134      2.00000
      6       2.3630      2.00000
      7       3.2320      2.00000
      8       4.6399      2.00000
      9       5.1402      2.00000
     10       5.7459      2.00114
     11       6.8252     -0.00073
     12       8.0253     -0.00000
     13       8.5269     -0.00000
     14       9.5225     -0.00000
     15      10.1875     -0.00000
     16      10.4236     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5293      2.00000
      2      -3.1248      2.00000
      3      -2.5169      2.00000
      4      -1.2282      2.00000
      5       1.8858      2.00000
      6       2.6482      2.00000
      7       3.1477      2.00000
      8       3.6867      2.00000
      9       4.3204      2.00000
     10       4.8974      2.00000
     11       7.8212     -0.00000
     12       8.4224     -0.00000
     13       9.3120     -0.00000
     14       9.6008     -0.00000
     15      10.0365     -0.00000
     16      10.7758     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8612      2.00000
      2      -3.8612      2.00000
      3      -1.8824      2.00000
      4      -1.8824      2.00000
      5       2.3104      2.00000
      6       2.3104      2.00000
      7       3.4594      2.00000
      8       3.4594      2.00000
      9       4.0927      2.00000
     10       4.0927      2.00000
     11       8.6204     -0.00000
     12       8.6204     -0.00000
     13       9.2182     -0.00000
     14       9.2182     -0.00000
     15      10.6207     -0.00000
     16      10.6207     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0524      2.00000
      2      -3.2677      2.00000
      3      -2.7021      2.00000
      4      -0.9734      2.00000
      5       2.1828      2.00000
      6       3.8679      2.00000
      7       4.5392      2.00000
      8       5.1322      2.00000
      9       5.3118      2.00000
     10       6.3017      0.78835
     11       6.6046     -0.04241
     12       6.8234     -0.00076
     13       7.6690     -0.00000
     14       8.1232     -0.00000
     15       8.1612     -0.00000
     16      10.2777     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9507      2.00000
      2      -3.1753      2.00000
      3      -2.6952      2.00000
      4      -0.9710      2.00000
      5       2.2568      2.00000
      6       2.7588      2.00000
      7       4.2136      2.00000
      8       4.9538      2.00000
      9       5.3155      2.00000
     10       5.9132      2.02761
     11       6.4476     -0.00595
     12       7.3159     -0.00000
     13       8.2078     -0.00000
     14       8.4463     -0.00000
     15       9.2230     -0.00000
     16      10.2557     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6540      2.00000
      2      -2.9787      2.00000
      3      -2.6671      2.00000
      4      -1.0292      2.00000
      5       1.7523      2.00000
      6       2.4455      2.00000
      7       3.2854      2.00000
      8       3.7306      2.00000
      9       4.7844      2.00000
     10       5.2580      2.00000
     11       7.4302     -0.00000
     12       7.8783     -0.00000
     13       9.2645     -0.00000
     14       9.6306     -0.00000
     15       9.8791     -0.00000
     16      10.4872     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1924      2.00000
      2      -3.1481      2.00000
      3      -2.3194      2.00000
      4      -1.2913      2.00000
      5       1.3678      2.00000
      6       2.2004      2.00000
      7       2.8222      2.00000
      8       3.3528      2.00000
      9       3.8381      2.00000
     10       4.6321      2.00000
     11       7.7405     -0.00000
     12       8.8526     -0.00000
     13       9.4534     -0.00000
     14      10.1455     -0.00000
     15      10.7862     -0.00000
     16      11.2000     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6391      2.00000
      2      -3.6391      2.00000
      3      -1.7788      2.00000
      4      -1.7788      2.00000
      5       1.5971      2.00000
      6       1.5971      2.00000
      7       3.0081      2.00000
      8       3.0081      2.00000
      9       3.9765      2.00000
     10       3.9765      2.00000
     11       8.2606     -0.00000
     12       8.2606     -0.00000
     13      10.2946     -0.00000
     14      10.2946     -0.00000
     15      11.0757     -0.00000
     16      11.0757     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7235      2.00000
      2      -3.5195      2.00000
      3      -2.8608      2.00000
      4      -1.1315      2.00000
      5       2.5685      2.00000
      6       4.2605      2.00000
      7       4.4836      2.00000
      8       5.2691      2.00000
      9       5.2829      2.00000
     10       5.5777      2.00001
     11       6.3346      0.53060
     12       6.8816     -0.00016
     13       7.2303     -0.00000
     14       7.9586     -0.00000
     15       8.0873     -0.00000
     16      10.2268     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6277      2.00000
      2      -3.4472      2.00000
      3      -2.8007      2.00000
      4      -1.1160      2.00000
      5       2.5555      2.00000
      6       3.1859      2.00000
      7       4.0629      2.00000
      8       4.4136      2.00000
      9       4.9787      2.00000
     10       6.0504      2.06782
     11       6.7227     -0.00707
     12       6.9996     -0.00000
     13       7.8428     -0.00000
     14       8.4674     -0.00000
     15       9.1821     -0.00000
     16      10.1003     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3524      2.00000
      2      -3.2868      2.00000
      3      -2.6215      2.00000
      4      -1.1354      2.00000
      5       1.8719      2.00000
      6       2.5242      2.00000
      7       3.2996      2.00000
      8       3.5508      2.00000
      9       4.6189      2.00000
     10       4.8169      2.00000
     11       7.2573     -0.00000
     12       8.4907     -0.00000
     13       9.0996     -0.00000
     14       9.1556     -0.00000
     15       9.9359     -0.00000
     16      10.7649     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9434      2.00000
      2      -3.2491      2.00000
      3      -2.2855      2.00000
      4      -1.3519      2.00000
      5       1.2804      2.00000
      6       1.8359      2.00000
      7       2.7474      2.00000
      8       3.6171      2.00000
      9       3.6781      2.00000
     10       4.5485      2.00000
     11       7.2837     -0.00000
     12       8.3168     -0.00000
     13       9.8682     -0.00000
     14      10.4796     -0.00000
     15      10.8447     -0.00000
     16      11.1946     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5104      2.00000
      2      -3.5104      2.00000
      3      -1.8007      2.00000
      4      -1.8007      2.00000
      5       1.3131      2.00000
      6       1.3131      2.00000
      7       2.8848      2.00000
      8       2.8848      2.00000
      9       4.1438      2.00000
     10       4.1438      2.00000
     11       7.6540     -0.00000
     12       7.6540     -0.00000
     13      10.4669     -0.00000
     14      10.4669     -0.00000
     15      11.4597     -0.00000
     16      11.4597     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9772      2.00000
      2      -3.3391      2.00000
      3      -2.9405      2.00000
      4      -0.7077      2.00000
      5       2.7215      2.00000
      6       3.9349      2.00000
      7       4.2123      2.00000
      8       4.8632      2.00000
      9       5.2786      2.00000
     10       6.2151      1.49321
     11       6.3644      0.32946
     12       6.4833     -0.05663
     13       7.2700     -0.00000
     14       8.5429     -0.00000
     15       8.5664     -0.00000
     16       9.9531     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8760      2.00000
      2      -3.2421      2.00000
      3      -2.9175      2.00000
      4      -0.7545      2.00000
      5       2.5915      2.00000
      6       3.1200      2.00000
      7       4.2034      2.00000
      8       4.3336      2.00000
      9       4.8802      2.00000
     10       5.9871      2.05988
     11       6.6655     -0.01901
     12       7.2922     -0.00000
     13       8.0034     -0.00000
     14       8.2047     -0.00000
     15       9.1094     -0.00000
     16      10.3518     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5812      2.00000
      2      -3.0232      2.00000
      3      -2.8454      2.00000
      4      -0.9622      2.00000
      5       1.8540      2.00000
      6       2.9934      2.00000
      7       3.2960      2.00000
      8       3.4829      2.00000
      9       4.5963      2.00000
     10       5.3612      2.00000
     11       7.1753     -0.00000
     12       7.7923     -0.00000
     13       8.7061     -0.00000
     14       9.2958     -0.00000
     15       9.8631     -0.00000
     16      11.0891     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1257      2.00000
      2      -3.1532      2.00000
      3      -2.4467      2.00000
      4      -1.3748      2.00000
      5       1.4238      2.00000
      6       2.1665      2.00000
      7       2.9594      2.00000
      8       3.7001      2.00000
      9       4.1953      2.00000
     10       4.5426      2.00000
     11       7.2398     -0.00000
     12       7.8975     -0.00000
     13       9.1960     -0.00000
     14      10.3896     -0.00000
     15      10.8070     -0.00000
     16      11.0998     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5923      2.00000
      2      -3.5923      2.00000
      3      -1.9025      2.00000
      4      -1.9025      2.00000
      5       1.5280      2.00000
      6       1.5280      2.00000
      7       3.3474      2.00000
      8       3.3474      2.00000
      9       4.1801      2.00000
     10       4.1801      2.00000
     11       7.4642     -0.00000
     12       7.4642     -0.00000
     13      10.0012     -0.00000
     14      10.0012     -0.00000
     15      11.2112     -0.00000
     16      11.2112     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4033      2.00000
      2      -3.5803      2.00000
      3      -2.2110      2.00000
      4      -0.1179      2.00000
      5       2.5203      2.00000
      6       3.4263      2.00000
      7       3.9267      2.00000
      8       4.9620      2.00000
      9       5.1232      2.00000
     10       5.5708      2.00001
     11       7.0708     -0.00000
     12       7.4356     -0.00000
     13       7.5505     -0.00000
     14       8.6553     -0.00000
     15       9.4493     -0.00000
     16      10.0259     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2958      2.00000
      2      -3.4746      2.00000
      3      -2.2686      2.00000
      4      -0.2943      2.00000
      5       2.5237      2.00000
      6       2.7630      2.00000
      7       4.0564      2.00000
      8       4.7071      2.00000
      9       5.2453      2.00000
     10       5.8414      2.00871
     11       6.6471     -0.02494
     12       7.2857     -0.00000
     13       8.3385     -0.00000
     14       8.6968     -0.00000
     15       9.0257     -0.00000
     16      10.6840     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9783      2.00000
      2      -3.1651      2.00000
      3      -2.5280      2.00000
      4      -0.7617      2.00000
      5       2.0243      2.00000
      6       2.9565      2.00000
      7       3.4841      2.00000
      8       4.1488      2.00000
      9       5.0146      2.00000
     10       6.0170      2.06944
     11       6.7020     -0.01037
     12       7.6452     -0.00000
     13       8.2790     -0.00000
     14       8.4960     -0.00000
     15      10.2273     -0.00000
     16      10.8956     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4682      2.00000
      2      -3.1048      2.00000
      3      -2.6527      2.00000
      4      -1.3618      2.00000
      5       1.8525      2.00000
      6       3.0346      2.00000
      7       3.3906      2.00000
      8       3.6796      2.00000
      9       4.5816      2.00000
     10       5.1942      2.00000
     11       7.4735     -0.00000
     12       7.5971     -0.00000
     13       8.3580     -0.00000
     14       9.4016     -0.00000
     15       9.9030     -0.00000
     16      10.9426     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8084      2.00000
      2      -3.8084      2.00000
      3      -2.0277      2.00000
      4      -2.0277      2.00000
      5       2.2230      2.00000
      6       2.2230      2.00000
      7       3.9620      2.00000
      8       3.9620      2.00000
      9       4.3188      2.00000
     10       4.3188      2.00000
     11       7.7166     -0.00000
     12       7.7166     -0.00000
     13       8.8972     -0.00000
     14       8.8972     -0.00000
     15      10.4168     -0.00000
     16      10.4168     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7027      2.00000
      2      -3.7798      2.00000
      3      -1.4036      2.00000
      4       0.2348      2.00000
      5       2.4261      2.00000
      6       3.0733      2.00000
      7       3.6165      2.00000
      8       4.7040      2.00000
      9       4.7927      2.00000
     10       5.7457      2.00113
     11       7.4522     -0.00000
     12       8.0622     -0.00000
     13       8.5577     -0.00000
     14       8.5756     -0.00000
     15      10.0017     -0.00000
     16      10.1578     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5920      2.00000
      2      -3.6713      2.00000
      3      -1.6212      2.00000
      4      -0.0195      2.00000
      5       2.4219      2.00000
      6       2.8256      2.00000
      7       4.0697      2.00000
      8       4.2471      2.00000
      9       5.4410      2.00000
     10       5.6933      2.00030
     11       7.1857     -0.00000
     12       7.5995     -0.00000
     13       8.4316     -0.00000
     14       9.1708     -0.00000
     15       9.4678     -0.00000
     16      10.3391     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2627      2.00000
      2      -3.3514      2.00000
      3      -2.2625      2.00000
      4      -0.5897      2.00000
      5       2.3433      2.00000
      6       2.8499      2.00000
      7       4.2684      2.00000
      8       4.5968      2.00000
      9       5.2972      2.00000
     10       5.6030      2.00002
     11       6.7048     -0.00986
     12       7.8401     -0.00000
     13       8.3122     -0.00000
     14       8.5543     -0.00000
     15       9.3479     -0.00000
     16      10.3646     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7253      2.00000
      2      -3.1679      2.00000
      3      -2.7918      2.00000
      4      -1.3342      2.00000
      5       2.5038      2.00000
      6       3.3163      2.00000
      7       3.9104      2.00000
      8       4.7222      2.00000
      9       4.8069      2.00000
     10       5.6750      2.00018
     11       6.7493     -0.00416
     12       8.0440     -0.00000
     13       8.1785     -0.00000
     14       8.3092     -0.00000
     15       8.5560     -0.00000
     16       9.8754     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0038      2.00000
      2      -4.0038      2.00000
      3      -2.1202      2.00000
      4      -2.1202      2.00000
      5       3.0765      2.00000
      6       3.0765      2.00000
      7       3.9982      2.00000
      8       3.9982      2.00000
      9       5.3571      2.00000
     10       5.3571      2.00000
     11       7.2587     -0.00000
     12       7.2587     -0.00000
     13       8.2906     -0.00000
     14       8.2906     -0.00000
     15       9.0291     -0.00000
     16       9.0291     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6473      2.00000
      2      -4.2239      2.00000
      3      -0.9729      2.00000
      4       0.5586      2.00000
      5       3.0706      2.00000
      6       3.1395      2.00000
      7       3.4747      2.00000
      8       4.2664      2.00000
      9       4.4229      2.00000
     10       5.2231      2.00000
     11       7.1971     -0.00000
     12       8.0892     -0.00000
     13       8.5579     -0.00000
     14       9.4373     -0.00000
     15      10.1527     -0.00000
     16      10.3923     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5366      2.00000
      2      -4.1117      2.00000
      3      -1.3104      2.00000
      4       0.2248      2.00000
      5       2.9820      2.00000
      6       3.2452      2.00000
      7       3.6121      2.00000
      8       4.4610      2.00000
      9       4.6492      2.00000
     10       5.3918      2.00000
     11       7.1109     -0.00000
     12       8.2773     -0.00000
     13       8.4839     -0.00000
     14       8.7681     -0.00000
     15       9.8092     -0.00000
     16      10.2580     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2073      2.00000
      2      -3.7792      2.00000
      3      -2.1095      2.00000
      4      -0.5949      2.00000
      5       3.0974      2.00000
      6       3.5720      2.00000
      7       3.9522      2.00000
      8       4.7067      2.00000
      9       5.1443      2.00000
     10       5.7383      2.00095
     11       6.6996     -0.01081
     12       7.5328     -0.00000
     13       7.7396     -0.00000
     14       8.7323     -0.00000
     15       9.4831     -0.00000
     16       9.6563     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6689      2.00000
      2      -3.2847      2.00000
      3      -2.9896      2.00000
      4      -1.5612      2.00000
      5       3.5274      2.00000
      6       4.0754      2.00000
      7       4.4087      2.00000
      8       4.7932      2.00000
      9       5.4547      2.00000
     10       5.6641      2.00013
     11       6.5120     -0.07019
     12       6.7137     -0.00838
     13       7.1108     -0.00000
     14       8.4351     -0.00000
     15       8.5514     -0.00000
     16       8.8758     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9443      2.00000
      2      -3.9443      2.00000
      3      -2.4602      2.00000
      4      -2.4602      2.00000
      5       4.1113      2.00000
      6       4.1113      2.00000
      7       4.7570      2.00000
      8       4.7570      2.00000
      9       5.3219      2.00000
     10       5.3219      2.00000
     11       6.4960     -0.06504
     12       6.4960     -0.06504
     13       7.5408     -0.00000
     14       7.5408     -0.00000
     15       8.4225     -0.00000
     16       8.4225     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5670      2.00000
      2      -4.1039      2.00000
      3      -1.3017      2.00000
      4       0.3351      2.00000
      5       2.8284      2.00000
      6       3.2396      2.00000
      7       3.5669      2.00000
      8       4.3923      2.00000
      9       4.5921      2.00000
     10       5.5868      2.00001
     11       7.2410     -0.00000
     12       8.2924     -0.00000
     13       8.7539     -0.00000
     14       8.8809     -0.00000
     15       9.6571     -0.00000
     16       9.9586     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4574      2.00000
      2      -3.9926      2.00000
      3      -1.5400      2.00000
      4       0.0820      2.00000
      5       2.6902      2.00000
      6       2.9872      2.00000
      7       3.7775      2.00000
      8       4.2752      2.00000
      9       5.3349      2.00000
     10       5.7724      2.00211
     11       7.0885     -0.00000
     12       7.5069     -0.00000
     13       8.6082     -0.00000
     14       9.1372     -0.00000
     15       9.6160     -0.00000
     16      10.1246     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1317      2.00000
      2      -3.6628      2.00000
      3      -2.1878      2.00000
      4      -0.6064      2.00000
      5       2.5385      2.00000
      6       3.2416      2.00000
      7       3.6539      2.00000
      8       4.8983      2.00000
      9       5.6086      2.00002
     10       5.8834      2.01785
     11       6.5915     -0.04842
     12       7.0288     -0.00000
     13       8.2736     -0.00000
     14       8.8519     -0.00000
     15       9.2951     -0.00000
     16      10.2998     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6014      2.00000
      2      -3.1977      2.00000
      3      -2.9576      2.00000
      4      -1.4982      2.00000
      5       2.8463      2.00000
      6       3.6052      2.00000
      7       3.9436      2.00000
      8       4.5825      2.00000
      9       5.2951      2.00000
     10       5.5215      2.00000
     11       6.6634     -0.01963
     12       7.1751     -0.00000
     13       8.0106     -0.00000
     14       8.4312     -0.00000
     15       8.8107     -0.00000
     16      10.1100     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8940      2.00000
      2      -3.8940      2.00000
      3      -2.3656      2.00000
      4      -2.3656      2.00000
      5       3.4627      2.00000
      6       3.4627      2.00000
      7       4.1872      2.00000
      8       4.1872      2.00000
      9       5.1511      2.00000
     10       5.1511      2.00000
     11       7.1387     -0.00000
     12       7.1387     -0.00000
     13       7.8725     -0.00000
     14       7.8725     -0.00000
     15       9.3669     -0.00000
     16       9.3669     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3019      2.00000
      2      -3.8277      2.00000
      3      -2.0609      2.00000
      4      -0.2780      2.00000
      5       2.7814      2.00000
      6       3.5631      2.00000
      7       3.9564      2.00000
      8       4.6965      2.00000
      9       4.8673      2.00000
     10       6.1128      1.98913
     11       7.0691     -0.00000
     12       7.6618     -0.00000
     13       7.7175     -0.00000
     14       8.6876     -0.00000
     15       9.1033     -0.00000
     16       9.7178     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1957      2.00000
      2      -3.7187      2.00000
      3      -2.1413      2.00000
      4      -0.3804      2.00000
      5       2.5647      2.00000
      6       2.8648      2.00000
      7       3.7585      2.00000
      8       5.0568      2.00000
      9       5.5373      2.00000
     10       6.1375      1.91624
     11       6.4282      0.04268
     12       7.1396     -0.00000
     13       8.0589     -0.00000
     14       9.1292     -0.00000
     15       9.6389     -0.00000
     16       9.7200     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8823      2.00000
      2      -3.3978      2.00000
      3      -2.4458      2.00000
      4      -0.7561      2.00000
      5       1.9204      2.00000
      6       2.8262      2.00000
      7       3.4055      2.00000
      8       4.5565      2.00000
      9       5.5633      2.00001
     10       5.7541      2.00139
     11       6.8124     -0.00100
     12       7.2505     -0.00000
     13       8.5800     -0.00000
     14       9.3648     -0.00000
     15       9.7779     -0.00000
     16      10.2316     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3805      2.00000
      2      -3.0722      2.00000
      3      -2.8237      2.00000
      4      -1.4152      2.00000
      5       1.8673      2.00000
      6       2.9384      2.00000
      7       3.1800      2.00000
      8       3.8477      2.00000
      9       4.8373      2.00000
     10       5.3538      2.00000
     11       7.4714     -0.00000
     12       7.9073     -0.00000
     13       8.8069     -0.00000
     14       9.5389     -0.00000
     15       9.7222     -0.00000
     16      10.5499     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7348      2.00000
      2      -3.7348      2.00000
      3      -2.1732      2.00000
      4      -2.1732      2.00000
      5       2.3464      2.00000
      6       2.3464      2.00000
      7       3.4694      2.00000
      8       3.4694      2.00000
      9       4.8402      2.00000
     10       4.8402      2.00000
     11       8.0392     -0.00000
     12       8.0392     -0.00000
     13       8.9008     -0.00000
     14       8.9008     -0.00000
     15      10.4915     -0.00000
     16      10.4915     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8930      2.00000
      2      -3.4975      2.00000
      3      -2.8554      2.00000
      4      -0.9556      2.00000
      5       2.9768      2.00000
      6       4.0616      2.00000
      7       4.5047      2.00000
      8       4.9741      2.00000
      9       5.0576      2.00000
     10       6.4939     -0.06392
     11       6.6486     -0.02443
     12       6.7134     -0.00842
     13       7.0176     -0.00000
     14       8.0157     -0.00000
     15       8.2532     -0.00000
     16       9.4385     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7934      2.00000
      2      -3.3916      2.00000
      3      -2.8465      2.00000
      4      -0.9596      2.00000
      5       2.8404      2.00000
      6       2.9191      2.00000
      7       4.0623      2.00000
      8       4.8785      2.00000
      9       5.4727      2.00000
     10       5.9940      2.06262
     11       6.3732      0.27787
     12       7.0980     -0.00000
     13       8.0288     -0.00000
     14       8.2236     -0.00000
     15       9.3461     -0.00000
     16       9.5358     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5038      2.00000
      2      -3.0809      2.00000
      3      -2.8784      2.00000
      4      -1.0528      2.00000
      5       1.8070      2.00000
      6       2.5174      2.00000
      7       3.3689      2.00000
      8       3.9130      2.00000
      9       4.9689      2.00000
     10       5.5320      2.00000
     11       7.3732     -0.00000
     12       7.8111     -0.00000
     13       9.1429     -0.00000
     14       9.4021     -0.00000
     15       9.8153     -0.00000
     16      10.0724     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0582      2.00000
      2      -3.0952      2.00000
      3      -2.5886      2.00000
      4      -1.4016      2.00000
      5       1.3440      2.00000
      6       2.1738      2.00000
      7       2.4870      2.00000
      8       3.4969      2.00000
      9       4.5020      2.00000
     10       5.2968      2.00000
     11       7.8193     -0.00000
     12       8.7973     -0.00000
     13       9.3206     -0.00000
     14       9.7179     -0.00000
     15      10.4511     -0.00000
     16      10.7488     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5373      2.00000
      2      -3.5373      2.00000
      3      -1.9815      2.00000
      4      -1.9815      2.00000
      5       1.5387      2.00000
      6       1.5387      2.00000
      7       2.7690      2.00000
      8       2.7690      2.00000
      9       4.8700      2.00000
     10       4.8700      2.00000
     11       8.3721     -0.00000
     12       8.3721     -0.00000
     13       9.7622     -0.00000
     14       9.7622     -0.00000
     15      10.7128     -0.00000
     16      10.7128     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5709      2.00000
      2      -3.4421      2.00000
      3      -3.2474      2.00000
      4      -1.2070      2.00000
      5       3.2459      2.00000
      6       4.4526      2.00000
      7       4.6926      2.00000
      8       5.1908      2.00000
      9       5.3461      2.00000
     10       5.5873      2.00001
     11       6.0607      2.06298
     12       6.6906     -0.01264
     13       7.0830     -0.00000
     14       7.6259     -0.00000
     15       7.9539     -0.00000
     16       9.5191     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4776      2.00000
      2      -3.3600      2.00000
      3      -3.1846      2.00000
      4      -1.1881      2.00000
      5       2.9551      2.00000
      6       3.3213      2.00000
      7       4.2785      2.00000
      8       4.3969      2.00000
      9       5.1312      2.00000
     10       5.9349      2.03643
     11       6.7195     -0.00751
     12       6.8582     -0.00031
     13       7.5869     -0.00000
     14       8.3729     -0.00000
     15       9.1125     -0.00000
     16       9.5532     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2114      2.00000
      2      -3.2124      2.00000
      3      -2.9477      2.00000
      4      -1.2028      2.00000
      5       1.9588      2.00000
      6       2.4498      2.00000
      7       2.9966      2.00000
      8       4.2456      2.00000
      9       4.5763      2.00000
     10       5.2781      2.00000
     11       7.1296     -0.00000
     12       8.6857     -0.00000
     13       8.8413     -0.00000
     14       9.6032     -0.00000
     15       9.7151     -0.00000
     16      10.1136     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8231      2.00000
      2      -3.2015      2.00000
      3      -2.4943      2.00000
      4      -1.4349      2.00000
      5       1.2685      2.00000
      6       1.7584      2.00000
      7       2.3149      2.00000
      8       3.3350      2.00000
      9       4.6600      2.00000
     10       5.2097      2.00000
     11       7.6408     -0.00000
     12       8.7727     -0.00000
     13       9.6031     -0.00000
     14       9.8684     -0.00000
     15      10.5267     -0.00000
     16      10.6316     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4286      2.00000
      2      -3.4286      2.00000
      3      -1.9307      2.00000
      4      -1.9307      2.00000
      5       1.2271      2.00000
      6       1.2271      2.00000
      7       2.5566      2.00000
      8       2.5566      2.00000
      9       4.9890      2.00000
     10       4.9890      2.00000
     11       8.2409     -0.00000
     12       8.2409     -0.00000
     13       9.6056     -0.00000
     14       9.6056     -0.00000
     15      11.0371     -0.00000
     16      11.0371     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8281      2.00000
      2      -3.5876      2.00000
      3      -2.9608      2.00000
      4      -0.7978      2.00000
      5       3.3394      2.00000
      6       4.1252      2.00000
      7       4.5940      2.00000
      8       4.8586      2.00000
      9       5.0051      2.00000
     10       5.8865      2.01873
     11       6.2976      0.82264
     12       6.4715     -0.04464
     13       6.9472     -0.00002
     14       8.2837     -0.00000
     15       8.4652     -0.00000
     16      10.0056     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7291      2.00000
      2      -3.4823      2.00000
      3      -2.9405      2.00000
      4      -0.8271      2.00000
      5       2.7281      2.00000
      6       3.4319      2.00000
      7       4.5021      2.00000
      8       4.6204      2.00000
      9       4.7494      2.00000
     10       6.0049      2.06637
     11       6.3561      0.38174
     12       6.7395     -0.00508
     13       7.9804     -0.00000
     14       8.2250     -0.00000
     15       9.4884     -0.00000
     16       9.9750     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4420      2.00000
      2      -3.1767      2.00000
      3      -2.9315      2.00000
      4      -1.0020      2.00000
      5       1.8135      2.00000
      6       2.6948      2.00000
      7       3.3031      2.00000
      8       4.4260      2.00000
      9       4.7720      2.00000
     10       5.3325      2.00000
     11       6.6873     -0.01338
     12       8.0324     -0.00000
     13       9.2289     -0.00000
     14       9.3006     -0.00000
     15       9.7362     -0.00000
     16      10.2315     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0034      2.00000
      2      -3.1060      2.00000
      3      -2.6710      2.00000
      4      -1.4446      2.00000
      5       1.3443      2.00000
      6       2.1632      2.00000
      7       2.5552      2.00000
      8       3.7796      2.00000
      9       4.8438      2.00000
     10       5.1414      2.00000
     11       7.2051     -0.00000
     12       8.3936     -0.00000
     13       9.4886     -0.00000
     14       9.6989     -0.00000
     15      10.0537     -0.00000
     16      10.8092     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5019      2.00000
      2      -3.5019      2.00000
      3      -2.0612      2.00000
      4      -2.0612      2.00000
      5       1.4853      2.00000
      6       1.4853      2.00000
      7       2.9670      2.00000
      8       2.9670      2.00000
      9       5.0634      2.00000
     10       5.0634      2.00000
     11       7.7876     -0.00000
     12       7.7876     -0.00000
     13       9.5625     -0.00000
     14       9.5625     -0.00000
     15      10.6837     -0.00000
     16      10.6837     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2455      2.00000
      2      -3.9284      2.00000
      3      -2.1602      2.00000
      4      -0.1023      2.00000
      5       3.1981      2.00000
      6       3.6196      2.00000
      7       4.0957      2.00000
      8       4.6250      2.00000
      9       4.8768      2.00000
     10       5.4055      2.00000
     11       6.5260     -0.07076
     12       7.5070     -0.00000
     13       7.5814     -0.00000
     14       8.6834     -0.00000
     15       9.4168     -0.00000
     16      10.3531     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1396      2.00000
      2      -3.8196      2.00000
      3      -2.2190      2.00000
      4      -0.2655      2.00000
      5       2.5475      2.00000
      6       3.3925      2.00000
      7       4.0661      2.00000
      8       4.8225      2.00000
      9       4.9977      2.00000
     10       5.9567      2.04624
     11       6.3854      0.21275
     12       6.6641     -0.01942
     13       8.2438     -0.00000
     14       9.0261     -0.00000
     15       9.3458     -0.00000
     16      10.4461     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8275      2.00000
      2      -3.4995      2.00000
      3      -2.4678      2.00000
      4      -0.7671      2.00000
      5       1.9208      2.00000
      6       3.0776      2.00000
      7       4.1091      2.00000
      8       4.2507      2.00000
      9       5.1000      2.00000
     10       5.9044      2.02443
     11       6.3223      0.62336
     12       7.3260     -0.00000
     13       8.5103     -0.00000
     14       8.8876     -0.00000
     15       9.9996     -0.00000
     16      10.2952     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3289      2.00000
      2      -3.0987      2.00000
      3      -2.8718      2.00000
      4      -1.4942      2.00000
      5       1.8093      2.00000
      6       3.0810      2.00000
      7       3.2999      2.00000
      8       4.3050      2.00000
      9       5.0044      2.00000
     10       5.3014      2.00000
     11       6.7733     -0.00249
     12       7.8680     -0.00000
     13       8.4315     -0.00000
     14       9.3970     -0.00000
     15       9.6432     -0.00000
     16      10.4045     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6926      2.00000
      2      -3.6926      2.00000
      3      -2.2660      2.00000
      4      -2.2660      2.00000
      5       2.2508      2.00000
      6       2.2508      2.00000
      7       3.8389      2.00000
      8       3.8389      2.00000
      9       5.0517      2.00000
     10       5.0517      2.00000
     11       7.3256     -0.00000
     12       7.3256     -0.00000
     13       9.0327     -0.00000
     14       9.0327     -0.00000
     15      10.0724     -0.00000
     16      10.0724     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5362      2.00000
      2      -4.1621      2.00000
      3      -1.3667      2.00000
      4       0.4347      2.00000
      5       3.1137      2.00000
      6       3.2705      2.00000
      7       3.6620      2.00000
      8       4.3489      2.00000
      9       4.7937      2.00000
     10       5.0284      2.00000
     11       6.8985     -0.00010
     12       8.2873     -0.00000
     13       8.3312     -0.00000
     14       8.6633     -0.00000
     15       9.9675     -0.00000
     16      10.2976     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4267      2.00000
      2      -4.0508      2.00000
      3      -1.5776      2.00000
      4       0.1103      2.00000
      5       2.6910      2.00000
      6       3.4732      2.00000
      7       3.9643      2.00000
      8       4.1115      2.00000
      9       5.0910      2.00000
     10       5.5583      2.00000
     11       6.7983     -0.00140
     12       7.3300     -0.00000
     13       8.4875     -0.00000
     14       9.2279     -0.00000
     15       9.5914     -0.00000
     16      10.2282     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1014      2.00000
      2      -3.7213      2.00000
      3      -2.1842      2.00000
      4      -0.6472      2.00000
      5       2.4583      2.00000
      6       3.7611      2.00000
      7       4.0104      2.00000
      8       4.6252      2.00000
      9       5.2654      2.00000
     10       5.7533      2.00136
     11       6.6123     -0.03895
     12       6.8256     -0.00072
     13       8.5352     -0.00000
     14       8.6381     -0.00000
     15       9.1302     -0.00000
     16      10.3327     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5723      2.00000
      2      -3.2378      2.00000
      3      -2.9536      2.00000
      4      -1.5541      2.00000
      5       2.7015      2.00000
      6       4.1714      2.00000
      7       4.1806      2.00000
      8       4.4644      2.00000
      9       5.2037      2.00000
     10       5.6245      2.00004
     11       6.3679      0.30877
     12       7.2093     -0.00000
     13       7.7390     -0.00000
     14       8.4813     -0.00000
     15       8.6546     -0.00000
     16       9.8055     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8679      2.00000
      2      -3.8679      2.00000
      3      -2.4219      2.00000
      4      -2.4219      2.00000
      5       3.3390      2.00000
      6       3.3390      2.00000
      7       4.5929      2.00000
      8       4.5929      2.00000
      9       5.3128      2.00000
     10       5.3128      2.00000
     11       6.6877     -0.01329
     12       6.6877     -0.01329
     13       8.0044     -0.00000
     14       8.0044     -0.00000
     15       9.0509     -0.00000
     16       9.0509     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.868 -67.476   0.028  -0.018  -0.000   0.045  -0.029  -0.000
-67.476 116.627  -0.046   0.030   0.000  -0.075   0.048   0.000
  0.028  -0.046   9.202   0.001  -0.000  14.654   0.002  -0.000
 -0.018   0.030   0.001   9.205   0.000   0.002  14.659   0.000
 -0.000   0.000  -0.000   0.000   9.203  -0.000   0.000  14.657
  0.045  -0.075  14.654   0.002  -0.000  23.347   0.003  -0.000
 -0.029   0.048   0.002  14.659   0.000   0.003  23.355   0.000
 -0.000   0.000  -0.000   0.000  14.657  -0.000   0.000  23.351
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.091   0.066   0.000   0.013  -0.011   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.045  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.091   0.045   2.626  -0.074   0.000  -0.635   0.015  -0.000   0.000  -0.001  -0.033   0.000  -0.006
  0.066  -0.030  -0.074   2.504   0.000   0.015  -0.623   0.000   0.000   0.057  -0.120   0.000   0.007
  0.000  -0.000   0.000   0.000   2.673  -0.000   0.000  -0.678   0.103  -0.000   0.000   0.013   0.000
  0.013  -0.011  -0.635   0.015   0.000   0.186  -0.003   0.000   0.000   0.001   0.007   0.000   0.002
 -0.011   0.008   0.015  -0.623   0.000  -0.003   0.182   0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.678   0.000   0.000   0.203  -0.026   0.000  -0.000  -0.002   0.000
  0.000   0.000  -0.000   0.000   0.103  -0.000   0.000  -0.026   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.001   0.057  -0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.033  -0.120   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.013   0.000   0.000  -0.002   0.002  -0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1094: real time    0.1094
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.38363    -7.38363    -7.38363
  Ewald    -186.92231  -205.93412  -237.49975     0.00000    -1.31932    -0.00000
  Hartree    21.52820    15.61175    -3.17965    -0.00000     0.36165    -0.00000
  E(xc)     -79.74021   -79.80559   -80.01660     0.00000     0.00443     0.00000
  Local    -142.82381  -119.55097   -68.90278     0.00000     0.00507     0.00000
  n-local   331.09604   331.12521   331.43172     0.39348     0.18911    -0.57469
  augment   -68.50081   -68.84007   -68.88121     0.00000    -0.18740    -0.00000
  Kinetic   132.47322   134.91779   134.21371     0.74589     0.94308    -0.37587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27330     0.14038    -0.21819     0.00000    -0.00339     0.00000
  in kB      -3.39047     1.74143    -2.70682     0.00000    -0.04200     0.00000
  external pressure =       -1.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.15
      direct lattice vectors                 reciprocal lattice vectors
     4.434231255  0.000000000  0.000000000     0.225518234  0.000000000  0.000000000
     0.000000000  4.510940387 -0.124061432     0.000000000  0.220605381 -0.039192513
     0.000000000  1.141510111  6.425290281     0.000000000  0.004259515  0.154878251

  length of vectors
     4.434231255  4.512646054  6.525902277     0.225518234  0.224059784  0.154936813


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E-13 0.851E+01 -.231E+02   0.527E-14 -.124E+02 0.257E+02   0.000E+00 0.388E+01 -.260E+01   -.782E-15 -.213E-03 -.150E-03
   -.359E-13 -.457E+01 -.263E+02   -.394E-14 0.774E+01 0.311E+02   0.347E-17 -.312E+01 -.486E+01   0.731E-15 0.703E-03 -.363E-03
   -.514E-13 0.457E+01 0.263E+02   -.265E-14 -.774E+01 -.311E+02   -.347E-17 0.312E+01 0.486E+01   -.803E-15 -.703E-03 0.363E-03
   -.372E-13 -.851E+01 0.231E+02   0.624E-15 0.124E+02 -.257E+02   0.000E+00 -.388E+01 0.260E+01   0.392E-16 0.213E-03 0.150E-03
 -----------------------------------------------------------------------------------------------
   -.172E-12 0.316E-05 0.194E-04   -.692E-15 0.000E+00 -.355E-14   0.000E+00 0.000E+00 0.000E+00   -.815E-15 -.254E-09 0.445E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32567      3.76951      4.28422         0.000000      0.037759     -0.047123
      1.10856      1.17859      4.86715         0.000000      0.053391      0.011702
      3.32567      4.47386      1.43408         0.000000     -0.053391     -0.011702
      1.10856      1.88294      2.01700         0.000000     -0.037759      0.047123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11302745 eV

  energy  without entropy=      -16.11643772  energy(sigma->0) =      -16.11416421
 
 d Force =-0.2152631E-02[-0.201E-02,-0.229E-02]  d Energy = 0.3276576E-03-0.248E-02
 d Force = 0.9894067E+00[ 0.979E+00, 0.100E+01]  d Ewald  = 0.2049516E+01-0.106E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0064
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.6089: real time    4.6520


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0103
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8463: real time    0.8508
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8612: real time    0.8731

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1235140E-03  (-0.1461964E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2039347 magnetization 

 Broyden mixing:
  rms(total) = 0.14422E-02    rms(broyden)= 0.14422E-02
  rms(prec ) = 0.25476E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38272164
  Ewald energy   TEWEN  =      -630.26282066
  -Hartree energ DENC   =       -34.01461941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92964582
  PAW double counting   =      1126.76210131     -911.12886062
  entropy T*S    EENTRO =         0.00340392
  eigenvalues    EBANDS =        24.03723071
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11314865 eV

  energy without entropy =      -16.11655257  energy(sigma->0) =      -16.11428329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9484: real time    0.9531
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9622: real time    0.9774

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.3245694E-06  (-0.4554702E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2039258 magnetization 

 Broyden mixing:
  rms(total) = 0.82505E-03    rms(broyden)= 0.82504E-03
  rms(prec ) = 0.15632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4617
  1.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38272164
  Ewald energy   TEWEN  =      -630.26282066
  -Hartree energ DENC   =       -34.01828802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92996469
  PAW double counting   =      1127.03843957     -911.40532962
  entropy T*S    EENTRO =         0.00340492
  eigenvalues    EBANDS =        24.04134761
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11314898 eV

  energy without entropy =      -16.11655390  energy(sigma->0) =      -16.11428395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5770: real time    0.5808
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5907: real time    0.6041

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2186974E-05  (-0.3543981E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038523 magnetization 

 Broyden mixing:
  rms(total) = 0.18827E-03    rms(broyden)= 0.18826E-03
  rms(prec ) = 0.34818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7073
  0.9734  2.4412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38272164
  Ewald energy   TEWEN  =      -630.26282066
  -Hartree energ DENC   =       -34.02271949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93043436
  PAW double counting   =      1127.01255363     -911.37958009
  entropy T*S    EENTRO =         0.00340545
  eigenvalues    EBANDS =        24.04638681
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11314679 eV

  energy without entropy =      -16.11655224  energy(sigma->0) =      -16.11428194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0125
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.5788: real time    0.5802
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5927: real time    0.6043

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.9466930E-08  (-0.8052544E-07)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038093 magnetization 

 Broyden mixing:
  rms(total) = 0.88680E-04    rms(broyden)= 0.88679E-04
  rms(prec ) = 0.11595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2364
  2.4310  0.9650  0.3132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38272164
  Ewald energy   TEWEN  =      -630.26282066
  -Hartree energ DENC   =       -34.02372488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93057583
  PAW double counting   =      1127.02457975     -911.39158973
  entropy T*S    EENTRO =         0.00340552
  eigenvalues    EBANDS =        24.04751714
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11314678 eV

  energy without entropy =      -16.11655230  energy(sigma->0) =      -16.11428195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5786: real time    0.5815
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5833: real time    0.5967

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1136493E-07  (-0.7603012E-08)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038093 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38272164
  Ewald energy   TEWEN  =      -630.26282066
  -Hartree energ DENC   =       -34.02357722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93056904
  PAW double counting   =      1127.05502430     -911.42199707
  entropy T*S    EENTRO =         0.00340549
  eigenvalues    EBANDS =        24.04732550
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11314679 eV

  energy without entropy =      -16.11655228  energy(sigma->0) =      -16.11428195


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.5749       2 -86.6714       3 -86.6714       4 -86.5749
 
 
 
 E-fermi :   6.2757     XC(G=0):  -9.2371     alpha+bet :-11.0862


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9024      2.00000
      2      -3.5657      2.00000
      3      -0.9643      2.00000
      4      -0.0610      2.00000
      5       2.1281      2.00000
      6       2.8466      2.00000
      7       3.6571      2.00000
      8       4.2507      2.00000
      9       4.8355      2.00000
     10       6.1508      1.86140
     11       8.3204     -0.00000
     12       8.8971     -0.00000
     13       9.0326     -0.00000
     14       9.1571     -0.00000
     15       9.3889     -0.00000
     16       9.8499     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7903      2.00000
      2      -3.4576      2.00000
      3      -1.3647      2.00000
      4      -0.1276      2.00000
      5       2.0007      2.00000
      6       3.0293      2.00000
      7       3.6573      2.00000
      8       4.4923      2.00000
      9       4.9935      2.00000
     10       5.7408      2.00103
     11       8.3323     -0.00000
     12       8.7073     -0.00000
     13       9.0480     -0.00000
     14       9.2666     -0.00000
     15       9.2879     -0.00000
     16       9.6649     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4562      2.00000
      2      -3.1394      2.00000
      3      -2.2531      2.00000
      4      -0.4664      2.00000
      5       1.8862      2.00000
      6       3.4142      2.00000
      7       3.8834      2.00000
      8       4.8705      2.00000
      9       5.0523      2.00000
     10       5.2899      2.00000
     11       7.5899     -0.00000
     12       7.8093     -0.00000
     13       9.0243     -0.00000
     14       9.0666     -0.00000
     15       9.5757     -0.00000
     16       9.7203     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9079      2.00000
      2      -3.2610      2.00000
      3      -2.6020      2.00000
      4      -1.1445      2.00000
      5       2.1642      2.00000
      6       3.4975      2.00000
      7       4.3762      2.00000
      8       4.3998      2.00000
      9       5.3937      2.00000
     10       5.5236      2.00000
     11       6.7991     -0.00135
     12       7.1049     -0.00000
     13       8.3170     -0.00000
     14       8.4021     -0.00000
     15       9.6283     -0.00000
     16       9.7225     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1628      2.00000
      2      -4.1628      2.00000
      3      -1.9198      2.00000
      4      -1.9198      2.00000
      5       2.7830      2.00000
      6       2.7830      2.00000
      7       4.8760      2.00000
      8       4.8760      2.00000
      9       5.1433      2.00000
     10       5.1433      2.00000
     11       6.9320     -0.00004
     12       6.9320     -0.00004
     13       7.8427     -0.00000
     14       7.8427     -0.00000
     15       9.7347     -0.00000
     16       9.7347     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8037      2.00000
      2      -3.4887      2.00000
      3      -1.3467      2.00000
      4      -0.0747      2.00000
      5       1.9629      2.00000
      6       2.9638      2.00000
      7       3.7164      2.00000
      8       4.7418      2.00000
      9       4.9325      2.00000
     10       5.9111      2.02715
     11       8.2032     -0.00000
     12       8.5083     -0.00000
     13       8.7278     -0.00000
     14       8.9531     -0.00000
     15       9.4747     -0.00000
     16       9.7211     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6926      2.00000
      2      -3.3815      2.00000
      3      -1.6026      2.00000
      4      -0.2006      2.00000
      5       1.9257      2.00000
      6       2.7707      2.00000
      7       4.1346      2.00000
      8       4.2657      2.00000
      9       5.5598      2.00001
     10       5.6481      2.00008
     11       7.3829     -0.00000
     12       8.4023     -0.00000
     13       8.8374     -0.00000
     14       9.4043     -0.00000
     15       9.4407     -0.00000
     16       9.8034     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3617      2.00000
      2      -3.0665      2.00000
      3      -2.3091      2.00000
      4      -0.5513      2.00000
      5       1.9766      2.00000
      6       2.6382      2.00000
      7       4.1433      2.00000
      8       4.6065      2.00000
      9       5.1335      2.00000
     10       5.6333      2.00005
     11       6.9108     -0.00007
     12       8.2120     -0.00000
     13       8.3591     -0.00000
     14       9.2735     -0.00000
     15       9.6635     -0.00000
     16      10.2837     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8208      2.00000
      2      -3.2242      2.00000
      3      -2.5439      2.00000
      4      -1.1566      2.00000
      5       2.2385      2.00000
      6       2.9145      2.00000
      7       3.7858      2.00000
      8       4.4924      2.00000
      9       4.7480      2.00000
     10       5.5446      2.00000
     11       6.9579     -0.00002
     12       8.0639     -0.00000
     13       8.1516     -0.00000
     14       8.8412     -0.00000
     15       9.6039     -0.00000
     16      10.0831     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0916      2.00000
      2      -4.0916      2.00000
      3      -1.8820      2.00000
      4      -1.8820      2.00000
      5       2.7820      2.00000
      6       2.7820      2.00000
      7       3.7755      2.00000
      8       3.7755      2.00000
      9       5.2075      2.00000
     10       5.2075      2.00000
     11       7.3464     -0.00000
     12       7.3464     -0.00000
     13       8.6515     -0.00000
     14       8.6515     -0.00000
     15       9.6104     -0.00000
     16       9.6104     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5173      2.00000
      2      -3.2857      2.00000
      3      -2.1229      2.00000
      4      -0.3602      2.00000
      5       1.8955      2.00000
      6       3.3042      2.00000
      7       4.0407      2.00000
      8       5.1904      2.00000
      9       5.2175      2.00000
     10       5.6559      2.00011
     11       7.4031     -0.00000
     12       7.6046     -0.00000
     13       8.1895     -0.00000
     14       8.9170     -0.00000
     15       9.1213     -0.00000
     16       9.7223     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4092      2.00000
      2      -3.1815      2.00000
      3      -2.2032      2.00000
      4      -0.4676      2.00000
      5       1.9780      2.00000
      6       2.5945      2.00000
      7       4.2126      2.00000
      8       4.9204      2.00000
      9       5.1697      2.00000
     10       5.8811      2.01744
     11       6.7781     -0.00219
     12       7.9178     -0.00000
     13       8.1451     -0.00000
     14       9.0237     -0.00000
     15       9.4229     -0.00000
     16      10.1779     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0893      2.00000
      2      -2.8757      2.00000
      3      -2.5312      2.00000
      4      -0.7679      2.00000
      5       2.0527      2.00000
      6       2.2326      2.00000
      7       3.5140      2.00000
      8       4.2921      2.00000
      9       4.8407      2.00000
     10       5.9301      2.03468
     11       6.9508     -0.00002
     12       7.6218     -0.00000
     13       8.4274     -0.00000
     14       9.3606     -0.00000
     15      10.3548     -0.00000
     16      10.7307     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5735      2.00000
      2      -3.1587      2.00000
      3      -2.3932      2.00000
      4      -1.2138      2.00000
      5       1.9517      2.00000
      6       2.5824      2.00000
      7       3.1869      2.00000
      8       3.6591      2.00000
      9       4.0758      2.00000
     10       5.1406      2.00000
     11       7.6700     -0.00000
     12       7.9939     -0.00000
     13       8.6379     -0.00000
     14       9.7223     -0.00000
     15      10.1741     -0.00000
     16      11.1332     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9002      2.00000
      2      -3.9002      2.00000
      3      -1.7975      2.00000
      4      -1.7975      2.00000
      5       2.3095      2.00000
      6       2.3095      2.00000
      7       3.2964      2.00000
      8       3.2964      2.00000
      9       4.2653      2.00000
     10       4.2653      2.00000
     11       8.1194     -0.00000
     12       8.1194     -0.00000
     13       9.0828     -0.00000
     14       9.0828     -0.00000
     15      10.6882     -0.00000
     16      10.6882     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0936      2.00000
      2      -3.2500      2.00000
      3      -2.6640      2.00000
      4      -0.8712      2.00000
      5       2.1758      2.00000
      6       3.8107      2.00000
      7       4.3653      2.00000
      8       4.6191      2.00000
      9       5.4094      2.00000
     10       6.3415      0.47486
     11       6.6084     -0.04030
     12       6.7333     -0.00566
     13       8.0975     -0.00000
     14       8.3249     -0.00000
     15       8.4372     -0.00000
     16       9.7465     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9914      2.00000
      2      -3.1728      2.00000
      3      -2.6384      2.00000
      4      -0.8915      2.00000
      5       2.2788      2.00000
      6       2.7722      2.00000
      7       4.2855      2.00000
      8       4.3975      2.00000
      9       5.0273      2.00000
     10       5.9277      2.03371
     11       6.7602     -0.00325
     12       7.7232     -0.00000
     13       7.9499     -0.00000
     14       8.3756     -0.00000
     15       9.3810     -0.00000
     16      10.0007     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6926      2.00000
      2      -3.0336      2.00000
      3      -2.5466      2.00000
      4      -1.0091      2.00000
      5       1.8622      2.00000
      6       2.5642      2.00000
      7       3.1806      2.00000
      8       3.7221      2.00000
      9       4.3182      2.00000
     10       5.4057      2.00000
     11       7.2434     -0.00000
     12       7.8163     -0.00000
     13       8.7389     -0.00000
     14       9.6256     -0.00000
     15      10.0083     -0.00000
     16      11.0599     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2273      2.00000
      2      -3.1876      2.00000
      3      -2.2255      2.00000
      4      -1.2955      2.00000
      5       1.4914      2.00000
      6       2.2872      2.00000
      7       2.9304      2.00000
      8       3.2204      2.00000
      9       3.8219      2.00000
     10       4.4957      2.00000
     11       7.0992     -0.00000
     12       8.0909     -0.00000
     13       9.3457     -0.00000
     14      10.9029     -0.00000
     15      11.1615     -0.00000
     16      11.4296     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6701      2.00000
      2      -3.6701      2.00000
      3      -1.7381      2.00000
      4      -1.7381      2.00000
      5       1.6637      2.00000
      6       1.6637      2.00000
      7       3.1746      2.00000
      8       3.1746      2.00000
      9       3.7940      2.00000
     10       3.7940      2.00000
     11       7.4434     -0.00000
     12       7.4434     -0.00000
     13      10.5486     -0.00000
     14      10.5486     -0.00000
     15      11.6490     -0.00000
     16      11.6490     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7993      2.00000
      2      -3.5708      2.00000
      3      -2.5889      2.00000
      4      -1.1591      2.00000
      5       2.4326      2.00000
      6       3.9318      2.00000
      7       4.1717      2.00000
      8       5.2013      2.00000
      9       5.2886      2.00000
     10       5.5830      2.00001
     11       6.5675     -0.05888
     12       7.4489     -0.00000
     13       7.4959     -0.00000
     14       7.9009     -0.00000
     15       8.2676     -0.00000
     16       9.7607     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7024      2.00000
      2      -3.4993      2.00000
      3      -2.5393      2.00000
      4      -1.1391      2.00000
      5       2.5245      2.00000
      6       3.0416      2.00000
      7       3.9688      2.00000
      8       3.9892      2.00000
      9       5.1021      2.00000
     10       6.1586      1.82667
     11       6.6842     -0.01389
     12       7.3740     -0.00000
     13       7.8390     -0.00000
     14       8.6536     -0.00000
     15       9.3337     -0.00000
     16       9.6504     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4234      2.00000
      2      -3.3360      2.00000
      3      -2.4027      2.00000
      4      -1.1403      2.00000
      5       1.9162      2.00000
      6       2.6213      2.00000
      7       2.9981      2.00000
      8       3.8113      2.00000
      9       3.9761      2.00000
     10       4.9732      2.00000
     11       7.2581     -0.00000
     12       8.5657     -0.00000
     13       8.5970     -0.00000
     14       9.0837     -0.00000
     15      10.6074     -0.00000
     16      10.7460     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0059      2.00000
      2      -3.2867      2.00000
      3      -2.1498      2.00000
      4      -1.3219      2.00000
      5       1.3551      2.00000
      6       1.9519      2.00000
      7       2.9767      2.00000
      8       3.3254      2.00000
      9       3.5291      2.00000
     10       4.2925      2.00000
     11       6.9190     -0.00005
     12       7.7888     -0.00000
     13      10.3675     -0.00000
     14      10.5519     -0.00000
     15      11.4059     -0.00000
     16      11.7900      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5575      2.00000
      2      -3.5575      2.00000
      3      -1.7299      2.00000
      4      -1.7299      2.00000
      5       1.4402      2.00000
      6       1.4402      2.00000
      7       2.9554      2.00000
      8       2.9554      2.00000
      9       3.8377      2.00000
     10       3.8377      2.00000
     11       7.1328     -0.00000
     12       7.1328     -0.00000
     13      11.4106     -0.00000
     14      11.4106     -0.00000
     15      11.5899     -0.00000
     16      11.5899     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8204      2.00000
      2      -3.8203      2.00000
      3      -0.9778      2.00000
      4       0.2271      2.00000
      5       2.3974      2.00000
      6       2.9380      2.00000
      7       3.4581      2.00000
      8       4.3544      2.00000
      9       4.6300      2.00000
     10       6.1547      1.84446
     11       7.8237     -0.00000
     12       8.1457     -0.00000
     13       8.7602     -0.00000
     14       9.4279     -0.00000
     15       9.8350     -0.00000
     16      10.0429     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7087      2.00000
      2      -3.7107      2.00000
      3      -1.3491      2.00000
      4       0.0569      2.00000
      5       2.2876      2.00000
      6       3.1229      2.00000
      7       3.4970      2.00000
      8       4.4980      2.00000
      9       4.8791      2.00000
     10       5.9437      2.04065
     11       7.8352     -0.00000
     12       8.2428     -0.00000
     13       8.6268     -0.00000
     14       9.1133     -0.00000
     15       9.5002     -0.00000
     16       9.9282     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3759      2.00000
      2      -3.3869      2.00000
      3      -2.2036      2.00000
      4      -0.4873      2.00000
      5       2.2612      2.00000
      6       3.5270      2.00000
      7       3.7692      2.00000
      8       4.8077      2.00000
      9       5.3132      2.00000
     10       5.3765      2.00000
     11       7.5148     -0.00000
     12       7.8003     -0.00000
     13       8.1536     -0.00000
     14       8.7092     -0.00000
     15       9.5051     -0.00000
     16       9.7226     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8303      2.00000
      2      -3.2124      2.00000
      3      -2.8190      2.00000
      4      -1.2964      2.00000
      5       2.5998      2.00000
      6       3.7899      2.00000
      7       4.2632      2.00000
      8       4.6418      2.00000
      9       5.2806      2.00000
     10       5.6245      2.00004
     11       6.7214     -0.00714
     12       7.0035     -0.00000
     13       8.1712     -0.00000
     14       8.5021     -0.00000
     15       8.8115     -0.00000
     16       9.2559     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.0908      2.00000
      2      -4.0908      2.00000
      3      -2.1265      2.00000
      4      -2.1265      2.00000
      5       3.2141      2.00000
      6       3.2141      2.00000
      7       4.8398      2.00000
      8       4.8398      2.00000
      9       5.2333      2.00000
     10       5.2333      2.00000
     11       6.6775     -0.01553
     12       6.6775     -0.01553
     13       8.0953     -0.00000
     14       8.0953     -0.00000
     15       8.9182     -0.00000
     16       8.9182     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7397      2.00000
      2      -3.6943      2.00000
      3      -1.2832      2.00000
      4       0.0541      2.00000
      5       2.0937      2.00000
      6       3.0388      2.00000
      7       3.5488      2.00000
      8       4.6753      2.00000
      9       4.7565      2.00000
     10       6.3208      0.62825
     11       7.8505     -0.00000
     12       8.3444     -0.00000
     13       8.9136     -0.00000
     14       9.0379     -0.00000
     15       9.4473     -0.00000
     16       9.5178     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6289      2.00000
      2      -3.5854      2.00000
      3      -1.5557      2.00000
      4      -0.0769      2.00000
      5       2.1081      2.00000
      6       2.6959      2.00000
      7       3.8669      2.00000
      8       4.2942      2.00000
      9       5.5963      2.00002
     10       6.0251      2.07068
     11       7.4959     -0.00000
     12       7.9665     -0.00000
     13       8.7336     -0.00000
     14       9.2042     -0.00000
     15       9.4400     -0.00000
     16       9.9135     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2994      2.00000
      2      -3.2643      2.00000
      3      -2.2680      2.00000
      4      -0.5211      2.00000
      5       2.2482      2.00000
      6       2.5586      2.00000
      7       3.7765      2.00000
      8       4.9771      2.00000
      9       5.2640      2.00000
     10       5.7486      2.00124
     11       6.8659     -0.00024
     12       8.0363     -0.00000
     13       8.3071     -0.00000
     14       8.9276     -0.00000
     15       9.7329     -0.00000
     16      10.3881     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7612      2.00000
      2      -3.1845      2.00000
      3      -2.7177      2.00000
      4      -1.2442      2.00000
      5       2.5885      2.00000
      6       2.8312      2.00000
      7       3.9966      2.00000
      8       4.5359      2.00000
      9       4.7586      2.00000
     10       5.3992      2.00000
     11       6.7174     -0.00770
     12       8.0834     -0.00000
     13       8.4054     -0.00000
     14       8.7109     -0.00000
     15       9.6047     -0.00000
     16      10.1210     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0373      2.00000
      2      -4.0373      2.00000
      3      -2.0332      2.00000
      4      -2.0332      2.00000
      5       3.0195      2.00000
      6       3.0195      2.00000
      7       3.9588      2.00000
      8       3.9588      2.00000
      9       4.9243      2.00000
     10       4.9243      2.00000
     11       7.2164     -0.00000
     12       7.2164     -0.00000
     13       9.1452     -0.00000
     14       9.1452     -0.00000
     15       9.3218     -0.00000
     16       9.3218     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4699      2.00000
      2      -3.4403      2.00000
      3      -2.0305      2.00000
      4      -0.4080      2.00000
      5       1.9550      2.00000
      6       3.3648      2.00000
      7       3.9591      2.00000
      8       5.0416      2.00000
      9       5.2398      2.00000
     10       6.2054      1.55572
     11       7.5139     -0.00000
     12       7.7790     -0.00000
     13       7.8218     -0.00000
     14       8.6898     -0.00000
     15       8.9005     -0.00000
     16       9.9422     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3623      2.00000
      2      -3.3338      2.00000
      3      -2.1287      2.00000
      4      -0.4775      2.00000
      5       2.0504      2.00000
      6       2.5294      2.00000
      7       3.9692      2.00000
      8       5.0398      2.00000
      9       5.7206      2.00062
     10       5.9885      2.06079
     11       6.6803     -0.01483
     12       7.6589     -0.00000
     13       8.1237     -0.00000
     14       9.2072     -0.00000
     15       9.3763     -0.00000
     16      10.0538     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0440      2.00000
      2      -3.0203      2.00000
      3      -2.4889      2.00000
      4      -0.7328      2.00000
      5       1.9120      2.00000
      6       2.3627      2.00000
      7       3.2317      2.00000
      8       4.6370      2.00000
      9       5.1391      2.00000
     10       5.7451      2.00114
     11       6.8242     -0.00073
     12       8.0212     -0.00000
     13       8.5276     -0.00000
     14       9.5187     -0.00000
     15      10.1888     -0.00000
     16      10.4214     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5313      2.00000
      2      -3.1268      2.00000
      3      -2.5187      2.00000
      4      -1.2295      2.00000
      5       1.8840      2.00000
      6       2.6478      2.00000
      7       3.1480      2.00000
      8       3.6848      2.00000
      9       4.3205      2.00000
     10       4.8973      2.00000
     11       7.8190     -0.00000
     12       8.4183     -0.00000
     13       9.3095     -0.00000
     14       9.6001     -0.00000
     15      10.0352     -0.00000
     16      10.7758     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8632      2.00000
      2      -3.8632      2.00000
      3      -1.8840      2.00000
      4      -1.8840      2.00000
      5       2.3085      2.00000
      6       2.3085      2.00000
      7       3.4598      2.00000
      8       3.4598      2.00000
      9       4.0925      2.00000
     10       4.0925      2.00000
     11       8.6171     -0.00000
     12       8.6171     -0.00000
     13       9.2155     -0.00000
     14       9.2155     -0.00000
     15      10.6212     -0.00000
     16      10.6212     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0544      2.00000
      2      -3.2704      2.00000
      3      -2.7036      2.00000
      4      -0.9719      2.00000
      5       2.1822      2.00000
      6       3.8657      2.00000
      7       4.5373      2.00000
      8       5.1284      2.00000
      9       5.3088      2.00000
     10       6.2999      0.79638
     11       6.6023     -0.04308
     12       6.8217     -0.00078
     13       7.6684     -0.00000
     14       8.1235     -0.00000
     15       8.1632     -0.00000
     16      10.2778     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9528      2.00000
      2      -3.1780      2.00000
      3      -2.6966      2.00000
      4      -0.9697      2.00000
      5       2.2562      2.00000
      6       2.7569      2.00000
      7       4.2115      2.00000
      8       4.9509      2.00000
      9       5.3127      2.00000
     10       5.9111      2.02715
     11       6.4482     -0.00873
     12       7.3151     -0.00000
     13       8.2058     -0.00000
     14       8.4453     -0.00000
     15       9.2228     -0.00000
     16      10.2559     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6561      2.00000
      2      -2.9813      2.00000
      3      -2.6687      2.00000
      4      -1.0288      2.00000
      5       1.7507      2.00000
      6       2.4444      2.00000
      7       3.2846      2.00000
      8       3.7286      2.00000
      9       4.7845      2.00000
     10       5.2565      2.00000
     11       7.4281     -0.00000
     12       7.8766     -0.00000
     13       9.2629     -0.00000
     14       9.6305     -0.00000
     15       9.8768     -0.00000
     16      10.4860     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1944      2.00000
      2      -3.1501      2.00000
      3      -2.3214      2.00000
      4      -1.2921      2.00000
      5       1.3661      2.00000
      6       2.1986      2.00000
      7       2.8223      2.00000
      8       3.3519      2.00000
      9       3.8393      2.00000
     10       4.6306      2.00000
     11       7.7372     -0.00000
     12       8.8493     -0.00000
     13       9.4513     -0.00000
     14      10.1452     -0.00000
     15      10.7862     -0.00000
     16      11.1984     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6411      2.00000
      2      -3.6411      2.00000
      3      -1.7805      2.00000
      4      -1.7805      2.00000
      5       1.5954      2.00000
      6       1.5954      2.00000
      7       3.0090      2.00000
      8       3.0090      2.00000
      9       3.9757      2.00000
     10       3.9757      2.00000
     11       8.2570     -0.00000
     12       8.2570     -0.00000
     13      10.2924     -0.00000
     14      10.2924     -0.00000
     15      11.0762     -0.00000
     16      11.0762     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7261      2.00000
      2      -3.5219      2.00000
      3      -2.8615      2.00000
      4      -1.1305      2.00000
      5       2.5666      2.00000
      6       4.2578      2.00000
      7       4.4806      2.00000
      8       5.2667      2.00000
      9       5.2799      2.00000
     10       5.5758      2.00001
     11       6.3340      0.52880
     12       6.8815     -0.00016
     13       7.2296     -0.00000
     14       7.9599     -0.00000
     15       8.0880     -0.00000
     16      10.2266     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6302      2.00000
      2      -3.4495      2.00000
      3      -2.8015      2.00000
      4      -1.1151      2.00000
      5       2.5535      2.00000
      6       3.1835      2.00000
      7       4.0606      2.00000
      8       4.4117      2.00000
      9       4.9772      2.00000
     10       6.0498      2.06773
     11       6.7208     -0.00721
     12       6.9993     -0.00000
     13       7.8417     -0.00000
     14       8.4677     -0.00000
     15       9.1815     -0.00000
     16      10.1000     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3549      2.00000
      2      -3.2889      2.00000
      3      -2.6227      2.00000
      4      -1.1350      2.00000
      5       1.8697      2.00000
      6       2.5219      2.00000
      7       3.2975      2.00000
      8       3.5512      2.00000
      9       4.6179      2.00000
     10       4.8152      2.00000
     11       7.2578     -0.00000
     12       8.4886     -0.00000
     13       9.0981     -0.00000
     14       9.1540     -0.00000
     15       9.9351     -0.00000
     16      10.7639     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9458      2.00000
      2      -3.2511      2.00000
      3      -2.2869      2.00000
      4      -1.3524      2.00000
      5       1.2786      2.00000
      6       1.8343      2.00000
      7       2.7468      2.00000
      8       3.6172      2.00000
      9       3.6771      2.00000
     10       4.5462      2.00000
     11       7.2830     -0.00000
     12       8.3152     -0.00000
     13       9.8683     -0.00000
     14      10.4774     -0.00000
     15      10.8430     -0.00000
     16      11.1943     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5126      2.00000
      2      -3.5126      2.00000
      3      -1.8019      2.00000
      4      -1.8019      2.00000
      5       1.3117      2.00000
      6       1.3117      2.00000
      7       2.8848      2.00000
      8       2.8848      2.00000
      9       4.1421      2.00000
     10       4.1421      2.00000
     11       7.6525     -0.00000
     12       7.6525     -0.00000
     13      10.4673     -0.00000
     14      10.4673     -0.00000
     15      11.4581     -0.00000
     16      11.4581     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9799      2.00000
      2      -3.3403      2.00000
      3      -2.9413      2.00000
      4      -0.7076      2.00000
      5       2.7175      2.00000
      6       3.9320      2.00000
      7       4.2111      2.00000
      8       4.8619      2.00000
      9       5.2769      2.00000
     10       6.2135      1.49891
     11       6.3638      0.32811
     12       6.4826     -0.05671
     13       7.2705     -0.00000
     14       8.5431     -0.00000
     15       8.5656     -0.00000
     16       9.9533     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8787      2.00000
      2      -3.2434      2.00000
      3      -2.9183      2.00000
      4      -0.7545      2.00000
      5       2.5882      2.00000
      6       3.1167      2.00000
      7       4.2015      2.00000
      8       4.3339      2.00000
      9       4.8792      2.00000
     10       5.9849      2.05928
     11       6.6646     -0.01905
     12       7.2917     -0.00000
     13       8.0046     -0.00000
     14       8.2038     -0.00000
     15       9.1084     -0.00000
     16      10.3510     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5839      2.00000
      2      -3.0250      2.00000
      3      -2.8459      2.00000
      4      -0.9624      2.00000
      5       1.8517      2.00000
      6       2.9902      2.00000
      7       3.2936      2.00000
      8       3.4831      2.00000
      9       4.5953      2.00000
     10       5.3598      2.00000
     11       7.1768     -0.00000
     12       7.7904     -0.00000
     13       8.7059     -0.00000
     14       9.2953     -0.00000
     15       9.8618     -0.00000
     16      11.0877     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1283      2.00000
      2      -3.1553      2.00000
      3      -2.4473      2.00000
      4      -1.3753      2.00000
      5       1.4220      2.00000
      6       2.1650      2.00000
      7       2.9588      2.00000
      8       3.6971      2.00000
      9       4.1951      2.00000
     10       4.5401      2.00000
     11       7.2407     -0.00000
     12       7.8981     -0.00000
     13       9.1948     -0.00000
     14      10.3892     -0.00000
     15      10.8066     -0.00000
     16      11.0986     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5947      2.00000
      2      -3.5947      2.00000
      3      -1.9031      2.00000
      4      -1.9031      2.00000
      5       1.5265      2.00000
      6       1.5265      2.00000
      7       3.3468      2.00000
      8       3.3468      2.00000
      9       4.1774      2.00000
     10       4.1774      2.00000
     11       7.4650     -0.00000
     12       7.4650     -0.00000
     13      10.0009     -0.00000
     14      10.0009     -0.00000
     15      11.2104     -0.00000
     16      11.2104     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4059      2.00000
      2      -3.5807      2.00000
      3      -2.2127      2.00000
      4      -0.1183      2.00000
      5       2.5167      2.00000
      6       3.4235      2.00000
      7       3.9251      2.00000
      8       4.9610      2.00000
      9       5.1230      2.00000
     10       5.5701      2.00001
     11       7.0696     -0.00000
     12       7.4342     -0.00000
     13       7.5502     -0.00000
     14       8.6541     -0.00000
     15       9.4488     -0.00000
     16      10.0257     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2984      2.00000
      2      -3.4750      2.00000
      3      -2.2704      2.00000
      4      -0.2948      2.00000
      5       2.5205      2.00000
      6       2.7605      2.00000
      7       4.0559      2.00000
      8       4.7053      2.00000
      9       5.2445      2.00000
     10       5.8392      2.00850
     11       6.6460     -0.02507
     12       7.2859     -0.00000
     13       8.3392     -0.00000
     14       8.6963     -0.00000
     15       9.0246     -0.00000
     16      10.6820     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9809      2.00000
      2      -3.1655      2.00000
      3      -2.5300      2.00000
      4      -0.7622      2.00000
      5       2.0223      2.00000
      6       2.9536      2.00000
      7       3.4831      2.00000
      8       4.1473      2.00000
      9       5.0133      2.00000
     10       6.0140      2.06899
     11       6.7020     -0.01021
     12       7.6461     -0.00000
     13       8.2794     -0.00000
     14       8.4965     -0.00000
     15      10.2265     -0.00000
     16      10.8935     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4707      2.00000
      2      -3.1070      2.00000
      3      -2.6532      2.00000
      4      -1.3623      2.00000
      5       1.8507      2.00000
      6       3.0326      2.00000
      7       3.3885      2.00000
      8       3.6780      2.00000
      9       4.5799      2.00000
     10       5.1923      2.00000
     11       7.4746     -0.00000
     12       7.5977     -0.00000
     13       8.3583     -0.00000
     14       9.4015     -0.00000
     15       9.9022     -0.00000
     16      10.9419     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8108      2.00000
      2      -3.8108      2.00000
      3      -2.0282      2.00000
      4      -2.0282      2.00000
      5       2.2213      2.00000
      6       2.2213      2.00000
      7       3.9600      2.00000
      8       3.9600      2.00000
      9       4.3171      2.00000
     10       4.3171      2.00000
     11       7.7184     -0.00000
     12       7.7184     -0.00000
     13       8.8960     -0.00000
     14       8.8960     -0.00000
     15      10.4171     -0.00000
     16      10.4171     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7051      2.00000
      2      -3.7804      2.00000
      3      -1.4054      2.00000
      4       0.2337      2.00000
      5       2.4243      2.00000
      6       3.0709      2.00000
      7       3.6154      2.00000
      8       4.7031      2.00000
      9       4.7916      2.00000
     10       5.7449      2.00113
     11       7.4517     -0.00000
     12       8.0606     -0.00000
     13       8.5562     -0.00000
     14       8.5742     -0.00000
     15      10.0014     -0.00000
     16      10.1564     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5944      2.00000
      2      -3.6718      2.00000
      3      -1.6231      2.00000
      4      -0.0206      2.00000
      5       2.4200      2.00000
      6       2.8237      2.00000
      7       4.0688      2.00000
      8       4.2453      2.00000
      9       5.4402      2.00000
     10       5.6919      2.00029
     11       7.1837     -0.00000
     12       7.5996     -0.00000
     13       8.4303     -0.00000
     14       9.1702     -0.00000
     15       9.4678     -0.00000
     16      10.3381     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2651      2.00000
      2      -3.3520      2.00000
      3      -2.2646      2.00000
      4      -0.5905      2.00000
      5       2.3412      2.00000
      6       2.8482      2.00000
      7       4.2672      2.00000
      8       4.5950      2.00000
      9       5.2958      2.00000
     10       5.6004      2.00002
     11       6.7044     -0.00978
     12       7.8402     -0.00000
     13       8.3121     -0.00000
     14       8.5556     -0.00000
     15       9.3466     -0.00000
     16      10.3635     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7276      2.00000
      2      -3.1701      2.00000
      3      -2.7925      2.00000
      4      -1.3348      2.00000
      5       2.5018      2.00000
      6       3.3146      2.00000
      7       3.9082      2.00000
      8       4.7217      2.00000
      9       4.8045      2.00000
     10       5.6716      2.00017
     11       6.7498     -0.00405
     12       8.0441     -0.00000
     13       8.1793     -0.00000
     14       8.3101     -0.00000
     15       8.5559     -0.00000
     16       9.8759     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0061      2.00000
      2      -4.0061      2.00000
      3      -2.1208      2.00000
      4      -2.1208      2.00000
      5       3.0744      2.00000
      6       3.0744      2.00000
      7       3.9965      2.00000
      8       3.9965      2.00000
      9       5.3551      2.00000
     10       5.3551      2.00000
     11       7.2581     -0.00000
     12       7.2581     -0.00000
     13       8.2922     -0.00000
     14       8.2922     -0.00000
     15       9.0296     -0.00000
     16       9.0296     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6499      2.00000
      2      -4.2242      2.00000
      3      -0.9743      2.00000
      4       0.5564      2.00000
      5       3.0696      2.00000
      6       3.1367      2.00000
      7       3.4739      2.00000
      8       4.2657      2.00000
      9       4.4201      2.00000
     10       5.2224      2.00000
     11       7.1994     -0.00000
     12       8.0867     -0.00000
     13       8.5564     -0.00000
     14       9.4372     -0.00000
     15      10.1516     -0.00000
     16      10.3889     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5392      2.00000
      2      -4.1120      2.00000
      3      -1.3121      2.00000
      4       0.2231      2.00000
      5       2.9806      2.00000
      6       3.2431      2.00000
      7       3.6112      2.00000
      8       4.4592      2.00000
      9       4.6470      2.00000
     10       5.3911      2.00000
     11       7.1125     -0.00000
     12       8.2756     -0.00000
     13       8.4820     -0.00000
     14       8.7679     -0.00000
     15       9.8079     -0.00000
     16      10.2561     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2099      2.00000
      2      -3.7795      2.00000
      3      -2.1116      2.00000
      4      -0.5958      2.00000
      5       3.0956      2.00000
      6       3.5703      2.00000
      7       3.9509      2.00000
      8       4.7047      2.00000
      9       5.1412      2.00000
     10       5.7376      2.00095
     11       6.6989     -0.01078
     12       7.5327     -0.00000
     13       7.7397     -0.00000
     14       8.7319     -0.00000
     15       9.4818     -0.00000
     16       9.6559     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6715      2.00000
      2      -3.2855      2.00000
      3      -2.9915      2.00000
      4      -1.5619      2.00000
      5       3.5256      2.00000
      6       4.0738      2.00000
      7       4.4073      2.00000
      8       4.7917      2.00000
      9       5.4507      2.00000
     10       5.6614      2.00012
     11       6.5121     -0.07032
     12       6.7133     -0.00831
     13       7.1114     -0.00000
     14       8.4349     -0.00000
     15       8.5513     -0.00000
     16       8.8750     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9468      2.00000
      2      -3.9468      2.00000
      3      -2.4607      2.00000
      4      -2.4607      2.00000
      5       4.1094      2.00000
      6       4.1094      2.00000
      7       4.7559      2.00000
      8       4.7559      2.00000
      9       5.3182      2.00000
     10       5.3182      2.00000
     11       6.4959     -0.06536
     12       6.4959     -0.06536
     13       7.5407     -0.00000
     14       7.5407     -0.00000
     15       8.4222     -0.00000
     16       8.4222     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5695      2.00000
      2      -4.1046      2.00000
      3      -1.3032      2.00000
      4       0.3333      2.00000
      5       2.8277      2.00000
      6       3.2371      2.00000
      7       3.5664      2.00000
      8       4.3913      2.00000
      9       4.5905      2.00000
     10       5.5853      2.00001
     11       7.2420     -0.00000
     12       8.2897     -0.00000
     13       8.7512     -0.00000
     14       8.8800     -0.00000
     15       9.6550     -0.00000
     16       9.9567     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4598      2.00000
      2      -3.9933      2.00000
      3      -1.5417      2.00000
      4       0.0804      2.00000
      5       2.6890      2.00000
      6       2.9861      2.00000
      7       3.7768      2.00000
      8       4.2735      2.00000
      9       5.3328      2.00000
     10       5.7711      2.00209
     11       7.0884     -0.00000
     12       7.5061     -0.00000
     13       8.6065     -0.00000
     14       9.1362     -0.00000
     15       9.6137     -0.00000
     16      10.1225     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1341      2.00000
      2      -3.6635      2.00000
      3      -2.1897      2.00000
      4      -0.6076      2.00000
      5       2.5371      2.00000
      6       3.2407      2.00000
      7       3.6531      2.00000
      8       4.8969      2.00000
      9       5.6061      2.00002
     10       5.8810      2.01741
     11       6.5909     -0.04832
     12       7.0282     -0.00000
     13       8.2737     -0.00000
     14       8.8518     -0.00000
     15       9.2926     -0.00000
     16      10.2999     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6038      2.00000
      2      -3.1989      2.00000
      3      -2.9593      2.00000
      4      -1.4992      2.00000
      5       2.8446      2.00000
      6       3.6043      2.00000
      7       3.9428      2.00000
      8       4.5816      2.00000
      9       5.2930      2.00000
     10       5.5188      2.00000
     11       6.6633     -0.01943
     12       7.1732     -0.00000
     13       8.0101     -0.00000
     14       8.4302     -0.00000
     15       8.8102     -0.00000
     16      10.1097     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8963      2.00000
      2      -3.8963      2.00000
      3      -2.3665      2.00000
      4      -2.3665      2.00000
      5       3.4607      2.00000
      6       3.4607      2.00000
      7       4.1872      2.00000
      8       4.1872      2.00000
      9       5.1486      2.00000
     10       5.1486      2.00000
     11       7.1377     -0.00000
     12       7.1377     -0.00000
     13       7.8714     -0.00000
     14       7.8714     -0.00000
     15       9.3662     -0.00000
     16       9.3662     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3042      2.00000
      2      -3.8290      2.00000
      3      -2.0624      2.00000
      4      -0.2788      2.00000
      5       2.7812      2.00000
      6       3.5607      2.00000
      7       3.9554      2.00000
      8       4.6949      2.00000
      9       4.8669      2.00000
     10       6.1111      1.99123
     11       7.0674     -0.00000
     12       7.6590     -0.00000
     13       7.7161     -0.00000
     14       8.6852     -0.00000
     15       9.1029     -0.00000
     16       9.7156     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1980      2.00000
      2      -3.7200      2.00000
      3      -2.1429      2.00000
      4      -0.3814      2.00000
      5       2.5631      2.00000
      6       2.8644      2.00000
      7       3.7581      2.00000
      8       5.0549      2.00000
      9       5.5359      2.00000
     10       6.1353      1.92085
     11       6.4275      0.04242
     12       7.1371     -0.00000
     13       8.0587     -0.00000
     14       9.1271     -0.00000
     15       9.6351     -0.00000
     16       9.7197     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8846      2.00000
      2      -3.3991      2.00000
      3      -2.4476      2.00000
      4      -0.7574      2.00000
      5       1.9190      2.00000
      6       2.8254      2.00000
      7       3.4057      2.00000
      8       4.5550      2.00000
      9       5.5621      2.00001
     10       5.7528      2.00137
     11       6.8113     -0.00101
     12       7.2473     -0.00000
     13       8.5800     -0.00000
     14       9.3642     -0.00000
     15       9.7753     -0.00000
     16      10.2301     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3827      2.00000
      2      -3.0738      2.00000
      3      -2.8253      2.00000
      4      -1.4166      2.00000
      5       1.8658      2.00000
      6       2.9375      2.00000
      7       3.1791      2.00000
      8       3.8482      2.00000
      9       4.8359      2.00000
     10       5.3533      2.00000
     11       7.4688     -0.00000
     12       7.9052     -0.00000
     13       8.8057     -0.00000
     14       9.5361     -0.00000
     15       9.7220     -0.00000
     16      10.5510     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7369      2.00000
      2      -3.7369      2.00000
      3      -2.1745      2.00000
      4      -2.1745      2.00000
      5       2.3446      2.00000
      6       2.3446      2.00000
      7       3.4697      2.00000
      8       3.4697      2.00000
      9       4.8395      2.00000
     10       4.8395      2.00000
     11       8.0366     -0.00000
     12       8.0366     -0.00000
     13       8.8990     -0.00000
     14       8.8990     -0.00000
     15      10.4922     -0.00000
     16      10.4922     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8952      2.00000
      2      -3.4996      2.00000
      3      -2.8567      2.00000
      4      -0.9555      2.00000
      5       2.9771      2.00000
      6       4.0593      2.00000
      7       4.5036      2.00000
      8       4.9741      2.00000
      9       5.0550      2.00000
     10       6.4915     -0.06301
     11       6.6475     -0.02453
     12       6.7121     -0.00850
     13       7.0121     -0.00000
     14       8.0146     -0.00000
     15       8.2536     -0.00000
     16       9.4366     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7955      2.00000
      2      -3.3937      2.00000
      3      -2.8479      2.00000
      4      -0.9597      2.00000
      5       2.8385      2.00000
      6       2.9187      2.00000
      7       4.0622      2.00000
      8       4.8767      2.00000
      9       5.4725      2.00000
     10       5.9920      2.06216
     11       6.3726      0.27710
     12       7.0926     -0.00000
     13       8.0267     -0.00000
     14       8.2227     -0.00000
     15       9.3443     -0.00000
     16       9.5352     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5059      2.00000
      2      -3.0829      2.00000
      3      -2.8800      2.00000
      4      -1.0535      2.00000
      5       1.8054      2.00000
      6       2.5160      2.00000
      7       3.3685      2.00000
      8       3.9132      2.00000
      9       4.9683      2.00000
     10       5.5321      2.00000
     11       7.3682     -0.00000
     12       7.8087     -0.00000
     13       9.1417     -0.00000
     14       9.4014     -0.00000
     15       9.8142     -0.00000
     16      10.0702     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0602      2.00000
      2      -3.0969      2.00000
      3      -2.5907      2.00000
      4      -1.4031      2.00000
      5       1.3426      2.00000
      6       2.1720      2.00000
      7       2.4869      2.00000
      8       3.4975      2.00000
      9       4.5019      2.00000
     10       5.2970      2.00000
     11       7.8151     -0.00000
     12       8.7955     -0.00000
     13       9.3183     -0.00000
     14       9.7158     -0.00000
     15      10.4516     -0.00000
     16      10.7465     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5393      2.00000
      2      -3.5393      2.00000
      3      -1.9834      2.00000
      4      -1.9834      2.00000
      5       1.5373      2.00000
      6       1.5373      2.00000
      7       2.7691      2.00000
      8       2.7691      2.00000
      9       4.8702      2.00000
     10       4.8702      2.00000
     11       8.3692     -0.00000
     12       8.3692     -0.00000
     13       9.7594     -0.00000
     14       9.7594     -0.00000
     15      10.7130     -0.00000
     16      10.7130     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5734      2.00000
      2      -3.4452      2.00000
      3      -3.2475      2.00000
      4      -1.2069      2.00000
      5       3.2458      2.00000
      6       4.4499      2.00000
      7       4.6938      2.00000
      8       5.1876      2.00000
      9       5.3439      2.00000
     10       5.5849      2.00001
     11       6.0606      2.06258
     12       6.6869     -0.01327
     13       7.0816     -0.00000
     14       7.6247     -0.00000
     15       7.9543     -0.00000
     16       9.5156     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4800      2.00000
      2      -3.3629      2.00000
      3      -3.1849      2.00000
      4      -1.1881      2.00000
      5       2.9538      2.00000
      6       3.3191      2.00000
      7       4.2778      2.00000
      8       4.3971      2.00000
      9       5.1306      2.00000
     10       5.9340      2.03639
     11       6.7158     -0.00794
     12       6.8558     -0.00032
     13       7.5844     -0.00000
     14       8.3721     -0.00000
     15       9.1117     -0.00000
     16       9.5505     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2138      2.00000
      2      -3.2142      2.00000
      3      -2.9492      2.00000
      4      -1.2033      2.00000
      5       1.9568      2.00000
      6       2.4477      2.00000
      7       2.9965      2.00000
      8       4.2464      2.00000
      9       4.5760      2.00000
     10       5.2778      2.00000
     11       7.1262     -0.00000
     12       8.6830     -0.00000
     13       8.8381     -0.00000
     14       9.6008     -0.00000
     15       9.7154     -0.00000
     16      10.1129     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8254      2.00000
      2      -3.2031      2.00000
      3      -2.4964      2.00000
      4      -1.4361      2.00000
      5       1.2669      2.00000
      6       1.7570      2.00000
      7       2.3145      2.00000
      8       3.3349      2.00000
      9       4.6606      2.00000
     10       5.2097      2.00000
     11       7.6378     -0.00000
     12       8.7708     -0.00000
     13       9.6022     -0.00000
     14       9.8663     -0.00000
     15      10.5248     -0.00000
     16      10.6301     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4306      2.00000
      2      -3.4306      2.00000
      3      -1.9326      2.00000
      4      -1.9326      2.00000
      5       1.2259      2.00000
      6       1.2259      2.00000
      7       2.5563      2.00000
      8       2.5563      2.00000
      9       4.9894      2.00000
     10       4.9894      2.00000
     11       8.2383     -0.00000
     12       8.2383     -0.00000
     13       9.6050     -0.00000
     14       9.6050     -0.00000
     15      11.0340     -0.00000
     16      11.0340     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8309      2.00000
      2      -3.5885      2.00000
      3      -2.9619      2.00000
      4      -0.7986      2.00000
      5       3.3378      2.00000
      6       4.1221      2.00000
      7       4.5939      2.00000
      8       4.8582      2.00000
      9       5.0037      2.00000
     10       5.8843      2.01832
     11       6.2966      0.82360
     12       6.4707     -0.04473
     13       6.9466     -0.00002
     14       8.2813     -0.00000
     15       8.4647     -0.00000
     16      10.0009     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7319      2.00000
      2      -3.4832      2.00000
      3      -2.9417      2.00000
      4      -0.8279      2.00000
      5       2.7259      2.00000
      6       3.4301      2.00000
      7       4.5004      2.00000
      8       4.6193      2.00000
      9       4.7510      2.00000
     10       6.0024      2.06587
     11       6.3549      0.38392
     12       6.7378     -0.00517
     13       7.9807     -0.00000
     14       8.2232     -0.00000
     15       9.4855     -0.00000
     16       9.9719     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4448      2.00000
      2      -3.1775      2.00000
      3      -2.9331      2.00000
      4      -1.0030      2.00000
      5       1.8116      2.00000
      6       2.6932      2.00000
      7       3.3023      2.00000
      8       4.4243      2.00000
      9       4.7730      2.00000
     10       5.3313      2.00000
     11       6.6866     -0.01334
     12       8.0300     -0.00000
     13       9.2279     -0.00000
     14       9.2990     -0.00000
     15       9.7333     -0.00000
     16      10.2314     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0060      2.00000
      2      -3.1076      2.00000
      3      -2.6722      2.00000
      4      -1.4459      2.00000
      5       1.3430      2.00000
      6       2.1617      2.00000
      7       2.5543      2.00000
      8       3.7785      2.00000
      9       4.8428      2.00000
     10       5.1416      2.00000
     11       7.2045     -0.00000
     12       8.3914     -0.00000
     13       9.4873     -0.00000
     14       9.6990     -0.00000
     15      10.0543     -0.00000
     16      10.8069     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5041      2.00000
      2      -3.5041      2.00000
      3      -2.0624      2.00000
      4      -2.0624      2.00000
      5       1.4841      2.00000
      6       1.4841      2.00000
      7       2.9659      2.00000
      8       2.9659      2.00000
      9       5.0629      2.00000
     10       5.0629      2.00000
     11       7.7864     -0.00000
     12       7.7864     -0.00000
     13       9.5631     -0.00000
     14       9.5631     -0.00000
     15      10.6821     -0.00000
     16      10.6821     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2483      2.00000
      2      -3.9286      2.00000
      3      -2.1616      2.00000
      4      -0.1038      2.00000
      5       3.1953      2.00000
      6       3.6165      2.00000
      7       4.0937      2.00000
      8       4.6244      2.00000
      9       4.8780      2.00000
     10       5.4043      2.00000
     11       6.5269     -0.07062
     12       7.5060     -0.00000
     13       7.5804     -0.00000
     14       8.6801     -0.00000
     15       9.4154     -0.00000
     16      10.3509     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1424      2.00000
      2      -3.8199      2.00000
      3      -2.2205      2.00000
      4      -0.2669      2.00000
      5       2.5454      2.00000
      6       3.3900      2.00000
      7       4.0643      2.00000
      8       4.8214      2.00000
      9       4.9982      2.00000
     10       5.9546      2.04563
     11       6.3847      0.21233
     12       6.6649     -0.01895
     13       8.2432     -0.00000
     14       9.0247     -0.00000
     15       9.3434     -0.00000
     16      10.4434     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8303      2.00000
      2      -3.4998      2.00000
      3      -2.4695      2.00000
      4      -0.7684      2.00000
      5       1.9193      2.00000
      6       3.0756      2.00000
      7       4.1065      2.00000
      8       4.2494      2.00000
      9       5.1008      2.00000
     10       5.9012      2.02363
     11       6.3230      0.61148
     12       7.3256     -0.00000
     13       8.5103     -0.00000
     14       8.8861     -0.00000
     15       9.9991     -0.00000
     16      10.2933     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3315      2.00000
      2      -3.1000      2.00000
      3      -2.8731      2.00000
      4      -1.4951      2.00000
      5       1.8080      2.00000
      6       3.0791      2.00000
      7       3.2984      2.00000
      8       4.3026      2.00000
      9       5.0026      2.00000
     10       5.3008      2.00000
     11       6.7735     -0.00243
     12       7.8673     -0.00000
     13       8.4315     -0.00000
     14       9.3967     -0.00000
     15       9.6428     -0.00000
     16      10.4044     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6950      2.00000
      2      -3.6950      2.00000
      3      -2.2666      2.00000
      4      -2.2666      2.00000
      5       2.2495      2.00000
      6       2.2495      2.00000
      7       3.8367      2.00000
      8       3.8367      2.00000
      9       5.0503      2.00000
     10       5.0503      2.00000
     11       7.3255     -0.00000
     12       7.3256     -0.00000
     13       9.0325     -0.00000
     14       9.0325     -0.00000
     15      10.0732     -0.00000
     16      10.0732     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5390      2.00000
      2      -4.1623      2.00000
      3      -1.3681      2.00000
      4       0.4328      2.00000
      5       3.1114      2.00000
      6       3.2676      2.00000
      7       3.6606      2.00000
      8       4.3484      2.00000
      9       4.7915      2.00000
     10       5.0287      2.00000
     11       6.9009     -0.00009
     12       8.2858     -0.00000
     13       8.3289     -0.00000
     14       8.6624     -0.00000
     15       9.9674     -0.00000
     16      10.2952     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4294      2.00000
      2      -4.0510      2.00000
      3      -1.5792      2.00000
      4       0.1087      2.00000
      5       2.6892      2.00000
      6       3.4700      2.00000
      7       3.9629      2.00000
      8       4.1103      2.00000
      9       5.0903      2.00000
     10       5.5570      2.00000
     11       6.7994     -0.00134
     12       7.3299     -0.00000
     13       8.4857     -0.00000
     14       9.2272     -0.00000
     15       9.5901     -0.00000
     16      10.2276     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1042      2.00000
      2      -3.7215      2.00000
      3      -2.1863      2.00000
      4      -0.6482      2.00000
      5       2.4569      2.00000
      6       3.7579      2.00000
      7       4.0085      2.00000
      8       4.6242      2.00000
      9       5.2644      2.00000
     10       5.7505      2.00130
     11       6.6117     -0.03884
     12       6.8270     -0.00068
     13       8.5351     -0.00000
     14       8.6380     -0.00000
     15       9.1292     -0.00000
     16      10.3314     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5749      2.00000
      2      -3.2386      2.00000
      3      -2.9555      2.00000
      4      -1.5546      2.00000
      5       2.7000      2.00000
      6       4.1698      2.00000
      7       4.1773      2.00000
      8       4.4624      2.00000
      9       5.2027      2.00000
     10       5.6210      2.00004
     11       6.3682      0.30219
     12       7.2092     -0.00000
     13       7.7398     -0.00000
     14       8.4814     -0.00000
     15       8.6541     -0.00000
     16       9.8049     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8705      2.00000
      2      -3.8705      2.00000
      3      -2.4223      2.00000
      4      -2.4223      2.00000
      5       3.3375      2.00000
      6       3.3375      2.00000
      7       4.5901      2.00000
      8       4.5901      2.00000
      9       5.3106      2.00000
     10       5.3106      2.00000
     11       6.6876     -0.01311
     12       6.6876     -0.01311
     13       8.0052     -0.00000
     14       8.0052     -0.00000
     15       9.0499     -0.00000
     16       9.0499     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.869 -67.477   0.028  -0.018  -0.000   0.045  -0.029  -0.000
-67.477 116.628  -0.047   0.030   0.000  -0.075   0.048   0.000
  0.028  -0.047   9.202   0.001  -0.000  14.655   0.002  -0.000
 -0.018   0.030   0.001   9.205   0.000   0.002  14.660   0.000
 -0.000   0.000  -0.000   0.000   9.203  -0.000   0.000  14.657
  0.045  -0.075  14.655   0.002  -0.000  23.348   0.003  -0.000
 -0.029   0.048   0.002  14.660   0.000   0.003  23.356   0.000
 -0.000   0.000  -0.000   0.000  14.657  -0.000   0.000  23.351
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.006  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.091   0.066   0.000   0.013  -0.011   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.045  -0.030   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.091   0.045   2.627  -0.075   0.000  -0.636   0.015   0.000   0.000  -0.001  -0.033   0.000  -0.006
  0.066  -0.030  -0.075   2.508   0.000   0.016  -0.624   0.000   0.000   0.057  -0.120  -0.000   0.007
  0.000   0.000   0.000   0.000   2.674  -0.000   0.000  -0.679   0.103   0.000   0.000   0.013   0.000
  0.013  -0.011  -0.636   0.016   0.000   0.186  -0.003   0.000   0.000   0.001   0.007  -0.000   0.002
 -0.011   0.008   0.015  -0.624   0.000  -0.003   0.182   0.000  -0.000  -0.014   0.030  -0.000  -0.001
  0.000   0.000   0.000   0.000  -0.679   0.000   0.000   0.203  -0.026   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.103   0.000   0.000  -0.026   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.001   0.057   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.033  -0.120   0.000   0.007   0.030   0.000  -0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000   0.000   0.013  -0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0099: real time    0.0100
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1097: real time    0.1097
    FORCOR:  cpu time    0.0022: real time    0.0023
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.38272    -7.38272    -7.38272
  Ewald    -186.82314  -205.88897  -237.55090     0.00000    -1.34191     0.00000
  Hartree    21.58827    15.65503    -3.21987    -0.00000     0.35109    -0.00000
  E(xc)     -79.74118   -79.80763   -80.01889    -0.00000     0.00339    -0.00000
  Local    -142.97862  -119.64547   -68.82147    -0.00000     0.03300     0.00000
  n-local   331.09568   331.12956   331.44257     0.39358     0.19231    -0.57496
  augment   -68.49900   -68.84003   -68.88084    -0.00000    -0.18864    -0.00000
  Kinetic   132.46880   134.92559   134.21870     0.74646     0.94690    -0.37561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27191     0.14536    -0.21342     0.00000    -0.00387     0.00000
  in kB      -3.37274     1.80301    -2.64723     0.00000    -0.04797     0.00000
  external pressure =       -1.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.17
      direct lattice vectors                 reciprocal lattice vectors
     4.434332529  0.000000000  0.000000000     0.225513083  0.000000000  0.000000000
     0.000000000  4.510858882 -0.126026484     0.000000000  0.220595098 -0.039092106
     0.000000000  1.138700010  6.425635862     0.000000000  0.004326548  0.154859905

  length of vectors
     4.434332529  4.512619032  6.525751600     0.225513083  0.224032119  0.154920332


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E-13 0.851E+01 -.232E+02   0.832E-14 -.124E+02 0.257E+02   0.000E+00 0.389E+01 -.260E+01   0.348E-16 0.630E-04 0.950E-05
   -.347E-13 -.459E+01 -.263E+02   -.703E-14 0.776E+01 0.312E+02   0.347E-17 -.312E+01 -.485E+01   0.222E-16 -.897E-04 0.295E-04
   -.488E-13 0.459E+01 0.263E+02   0.309E-14 -.776E+01 -.312E+02   -.347E-17 0.312E+01 0.485E+01   0.151E-15 0.897E-04 -.295E-04
   -.327E-13 -.851E+01 0.232E+02   -.488E-14 0.124E+02 -.257E+02   0.000E+00 -.389E+01 0.260E+01   0.230E-15 -.630E-04 -.950E-05
 -----------------------------------------------------------------------------------------------
   -.164E-12 0.315E-05 0.194E-04   -.503E-15 0.000E+00 0.711E-14   0.000E+00 -.444E-15 0.000E+00   0.438E-15 0.353E-10 0.376E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32575      3.76812      4.28244         0.000000      0.037097     -0.045739
      1.10858      1.17695      4.86692         0.000000      0.054095      0.014131
      3.32575      4.47261      1.43269         0.000000     -0.054095     -0.014131
      1.10858      1.88144      2.01717         0.000000     -0.037097      0.045739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11314679 eV

  energy  without entropy=      -16.11655228  energy(sigma->0) =      -16.11428195
 
 d Force = 0.1539358E-03[ 0.152E-03, 0.156E-03]  d Energy = 0.1193403E-03 0.346E-04
 d Force =-0.6528455E-01[-0.653E-01,-0.652E-01]  d Ewald  =-0.9317906E-01 0.279E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000119  1 .order   -0.000118   -0.000120   -0.000117
  (g-gl).g = 0.234E-02      g.g   = 0.235E-02  gl.gl    = 0.265E-03
 g(Force)  = 0.640E-03   g(Stress)= 0.171E-02 ortho     = 0.171E-04
 gamma     =   8.84142
 trial     =   0.04782
 opt step  =   0.19129  (harmonic =   2.02110) maximal distance =0.00286869
 next E    =   -16.115558   (d E  =  -0.00253)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0165
     LOOP+:  cpu time    3.7856: real time    3.8614


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0107
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8456: real time    0.8494
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8604: real time    0.8719

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3601093E-03  (-0.1322994E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2040651 magnetization 

 Broyden mixing:
  rms(total) = 0.41269E-02    rms(broyden)= 0.41267E-02
  rms(prec ) = 0.74672E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38001012
  Ewald energy   TEWEN  =      -629.98313232
  -Hartree energ DENC   =       -34.18902701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92657714
  PAW double counting   =      1127.10324292     -911.47017874
  entropy T*S    EENTRO =         0.00338946
  eigenvalues    EBANDS =        23.92600252
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11350689 eV

  energy without entropy =      -16.11689634  energy(sigma->0) =      -16.11463671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9617: real time    0.9638
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9755: real time    0.9879

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.4436036E-05  (-0.4113804E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2040808 magnetization 

 Broyden mixing:
  rms(total) = 0.24166E-02    rms(broyden)= 0.24166E-02
  rms(prec ) = 0.46352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3121
  1.3121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38001012
  Ewald energy   TEWEN  =      -629.98313232
  -Hartree energ DENC   =       -34.20004330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92736140
  PAW double counting   =      1127.91554027     -912.28289270
  entropy T*S    EENTRO =         0.00339258
  eigenvalues    EBANDS =        23.93821211
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11351132 eV

  energy without entropy =      -16.11690390  energy(sigma->0) =      -16.11464218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8763: real time    0.8802
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8901: real time    0.9039

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.1822110E-04  (-0.3058990E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2038229 magnetization 

 Broyden mixing:
  rms(total) = 0.64220E-03    rms(broyden)= 0.64220E-03
  rms(prec ) = 0.12044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6876
  0.9687  2.4065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38001012
  Ewald energy   TEWEN  =      -629.98313232
  -Hartree energ DENC   =       -34.21317917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92852062
  PAW double counting   =      1127.67204133     -912.03986276
  entropy T*S    EENTRO =         0.00339420
  eigenvalues    EBANDS =        23.95299280
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11349310 eV

  energy without entropy =      -16.11688731  energy(sigma->0) =      -16.11462450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0126: real time    0.0130
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5860: real time    0.5878
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6102: real time    0.6124

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3125080E-06  (-0.4133360E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2037522 magnetization 

 Broyden mixing:
  rms(total) = 0.22977E-03    rms(broyden)= 0.22977E-03
  rms(prec ) = 0.32762E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6947
  2.4225  0.9989  1.6626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38001012
  Ewald energy   TEWEN  =      -629.98313232
  -Hartree energ DENC   =       -34.21685170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92888929
  PAW double counting   =      1127.69744448     -912.06523722
  entropy T*S    EENTRO =         0.00339452
  eigenvalues    EBANDS =        23.95700531
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11349279 eV

  energy without entropy =      -16.11688731  energy(sigma->0) =      -16.11462430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5807: real time    0.5823
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5855: real time    0.5961

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1402499E-06  (-0.7273488E-07)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2037522 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38001012
  Ewald energy   TEWEN  =      -629.98313232
  -Hartree energ DENC   =       -34.21646243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92888371
  PAW double counting   =      1127.83095940     -912.19855587
  entropy T*S    EENTRO =         0.00339449
  eigenvalues    EBANDS =        23.95641406
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11349293 eV

  energy without entropy =      -16.11688743  energy(sigma->0) =      -16.11462443


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.5790       2 -86.6742       3 -86.6742       4 -86.5790
 
 
 
 E-fermi :   6.2731     XC(G=0):  -9.2344     alpha+bet :-11.0821


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9087      2.00000
      2      -3.5697      2.00000
      3      -0.9704      2.00000
      4      -0.0651      2.00000
      5       2.1270      2.00000
      6       2.8400      2.00000
      7       3.6559      2.00000
      8       4.2529      2.00000
      9       4.8305      2.00000
     10       6.1423      1.88530
     11       8.3120     -0.00000
     12       8.8819     -0.00000
     13       9.0282     -0.00000
     14       9.1561     -0.00000
     15       9.3838     -0.00000
     16       9.8442     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7966      2.00000
      2      -3.4616      2.00000
      3      -1.3708      2.00000
      4      -0.1316      2.00000
      5       1.9996      2.00000
      6       3.0225      2.00000
      7       3.6536      2.00000
      8       4.4953      2.00000
      9       4.9910      2.00000
     10       5.7331      2.00091
     11       8.3213     -0.00000
     12       8.6958     -0.00000
     13       9.0456     -0.00000
     14       9.2597     -0.00000
     15       9.2840     -0.00000
     16       9.6642     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4625      2.00000
      2      -3.1434      2.00000
      3      -2.2593      2.00000
      4      -0.4702      2.00000
      5       1.8842      2.00000
      6       3.4078      2.00000
      7       3.8775      2.00000
      8       4.8635      2.00000
      9       5.0554      2.00000
     10       5.2888      2.00000
     11       7.5817     -0.00000
     12       7.8032     -0.00000
     13       9.0274     -0.00000
     14       9.0647     -0.00000
     15       9.5717     -0.00000
     16       9.7182     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9142      2.00000
      2      -3.2672      2.00000
      3      -2.6059      2.00000
      4      -1.1482      2.00000
      5       2.1614      2.00000
      6       3.4946      2.00000
      7       4.3662      2.00000
      8       4.3927      2.00000
      9       5.3886      2.00000
     10       5.5216      2.00000
     11       6.7987     -0.00128
     12       7.1048     -0.00000
     13       8.3256     -0.00000
     14       8.4110     -0.00000
     15       9.6197     -0.00000
     16       9.7130     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1691      2.00000
      2      -4.1691      2.00000
      3      -1.9236      2.00000
      4      -1.9236      2.00000
      5       2.7800      2.00000
      6       2.7800      2.00000
      7       4.8672      2.00000
      8       4.8672      2.00000
      9       5.1351      2.00000
     10       5.1351      2.00000
     11       6.9365     -0.00003
     12       6.9365     -0.00003
     13       7.8530     -0.00000
     14       7.8530     -0.00000
     15       9.7252     -0.00000
     16       9.7252     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8101      2.00000
      2      -3.4927      2.00000
      3      -1.3534      2.00000
      4      -0.0763      2.00000
      5       1.9618      2.00000
      6       2.9571      2.00000
      7       3.7133      2.00000
      8       4.7424      2.00000
      9       4.9274      2.00000
     10       5.9012      2.02450
     11       8.1968     -0.00000
     12       8.4967     -0.00000
     13       8.7209     -0.00000
     14       8.9495     -0.00000
     15       9.4734     -0.00000
     16       9.7198     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6989      2.00000
      2      -3.3855      2.00000
      3      -1.6091      2.00000
      4      -0.2029      2.00000
      5       1.9239      2.00000
      6       2.7656      2.00000
      7       4.1316      2.00000
      8       4.2626      2.00000
      9       5.5538      2.00000
     10       5.6432      2.00008
     11       7.3744     -0.00000
     12       8.3933     -0.00000
     13       8.8392     -0.00000
     14       9.4025     -0.00000
     15       9.4356     -0.00000
     16       9.8005     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3681      2.00000
      2      -3.0704      2.00000
      3      -2.3155      2.00000
      4      -0.5543      2.00000
      5       1.9742      2.00000
      6       2.6322      2.00000
      7       4.1445      2.00000
      8       4.6020      2.00000
      9       5.1238      2.00000
     10       5.6264      2.00005
     11       6.9111     -0.00006
     12       8.2195     -0.00000
     13       8.3505     -0.00000
     14       9.2664     -0.00000
     15       9.6588     -0.00000
     16      10.2837     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8271      2.00000
      2      -3.2306      2.00000
      3      -2.5477      2.00000
      4      -1.1600      2.00000
      5       2.2349      2.00000
      6       2.9093      2.00000
      7       3.7794      2.00000
      8       4.4924      2.00000
      9       4.7430      2.00000
     10       5.5374      2.00000
     11       6.9602     -0.00001
     12       8.0649     -0.00000
     13       8.1513     -0.00000
     14       8.8364     -0.00000
     15       9.5980     -0.00000
     16      10.0865     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0979      2.00000
      2      -4.0979      2.00000
      3      -1.8856      2.00000
      4      -1.8856      2.00000
      5       2.7781      2.00000
      6       2.7781      2.00000
      7       3.7682      2.00000
      8       3.7682      2.00000
      9       5.2076      2.00000
     10       5.2076      2.00000
     11       7.3418     -0.00000
     12       7.3418     -0.00000
     13       8.6566     -0.00000
     14       8.6566     -0.00000
     15       9.6059     -0.00000
     16       9.6059     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5240      2.00000
      2      -3.2900      2.00000
      3      -2.1293      2.00000
      4      -0.3576      2.00000
      5       1.8911      2.00000
      6       3.2970      2.00000
      7       4.0356      2.00000
      8       5.1846      2.00000
      9       5.2060      2.00000
     10       5.6549      2.00011
     11       7.3956     -0.00000
     12       7.5984     -0.00000
     13       8.1851     -0.00000
     14       8.9160     -0.00000
     15       9.1240     -0.00000
     16       9.7272     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4159      2.00000
      2      -3.1857      2.00000
      3      -2.2096      2.00000
      4      -0.4661      2.00000
      5       1.9735      2.00000
      6       2.5889      2.00000
      7       4.2093      2.00000
      8       4.9132      2.00000
      9       5.1606      2.00000
     10       5.8737      2.01614
     11       6.7743     -0.00226
     12       7.9181     -0.00000
     13       8.1458     -0.00000
     14       9.0191     -0.00000
     15       9.4233     -0.00000
     16      10.1753     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0960      2.00000
      2      -2.8799      2.00000
      3      -2.5376      2.00000
      4      -0.7686      2.00000
      5       2.0475      2.00000
      6       2.2279      2.00000
      7       3.5127      2.00000
      8       4.2860      2.00000
      9       4.8325      2.00000
     10       5.9246      2.03346
     11       6.9501     -0.00002
     12       7.6174     -0.00000
     13       8.4301     -0.00000
     14       9.3595     -0.00000
     15      10.3513     -0.00000
     16      10.7257     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5802      2.00000
      2      -3.1652      2.00000
      3      -2.3971      2.00000
      4      -1.2161      2.00000
      5       1.9451      2.00000
      6       2.5792      2.00000
      7       3.1798      2.00000
      8       3.6611      2.00000
      9       4.0697      2.00000
     10       5.1400      2.00000
     11       7.6632     -0.00000
     12       7.9887     -0.00000
     13       8.6377     -0.00000
     14       9.7216     -0.00000
     15      10.1701     -0.00000
     16      11.1350     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9068      2.00000
      2      -3.9068      2.00000
      3      -1.8008      2.00000
      4      -1.8008      2.00000
      5       2.3027      2.00000
      6       2.3027      2.00000
      7       3.2934      2.00000
      8       3.2934      2.00000
      9       4.2651      2.00000
     10       4.2651      2.00000
     11       8.1133     -0.00000
     12       8.1133     -0.00000
     13       9.0778     -0.00000
     14       9.0778     -0.00000
     15      10.6927     -0.00000
     16      10.6927     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1009      2.00000
      2      -3.2566      2.00000
      3      -2.6678      2.00000
      4      -0.8660      2.00000
      5       2.1668      2.00000
      6       3.8029      2.00000
      7       4.3567      2.00000
      8       4.6131      2.00000
      9       5.4014      2.00000
     10       6.3341      0.50920
     11       6.6059     -0.04028
     12       6.7291     -0.00585
     13       8.0938     -0.00000
     14       8.3298     -0.00000
     15       8.4394     -0.00000
     16       9.7571     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9987      2.00000
      2      -3.1794      2.00000
      3      -2.6422      2.00000
      4      -0.8871      2.00000
      5       2.2698      2.00000
      6       2.7654      2.00000
      7       4.2764      2.00000
      8       4.3927      2.00000
      9       5.0227      2.00000
     10       5.9207      2.03188
     11       6.7596     -0.00311
     12       7.7232     -0.00000
     13       7.9426     -0.00000
     14       8.3756     -0.00000
     15       9.3852     -0.00000
     16      10.0033     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6999      2.00000
      2      -3.0403      2.00000
      3      -2.5506      2.00000
      4      -1.0068      2.00000
      5       1.8561      2.00000
      6       2.5551      2.00000
      7       3.1752      2.00000
      8       3.7206      2.00000
      9       4.3115      2.00000
     10       5.4043      2.00000
     11       7.2405     -0.00000
     12       7.8112     -0.00000
     13       8.7405     -0.00000
     14       9.6216     -0.00000
     15      10.0071     -0.00000
     16      11.0564     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2345      2.00000
      2      -3.1944      2.00000
      3      -2.2296      2.00000
      4      -1.2961      2.00000
      5       1.4852      2.00000
      6       2.2806      2.00000
      7       2.9314      2.00000
      8       3.2136      2.00000
      9       3.8219      2.00000
     10       4.4884      2.00000
     11       7.0966     -0.00000
     12       8.0897     -0.00000
     13       9.3405     -0.00000
     14      10.9009     -0.00000
     15      11.1609     -0.00000
     16      11.4253     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6770      2.00000
      2      -3.6770      2.00000
      3      -1.7411      2.00000
      4      -1.7411      2.00000
      5       1.6575      2.00000
      6       1.6575      2.00000
      7       3.1787      2.00000
      8       3.1787      2.00000
      9       3.7841      2.00000
     10       3.7841      2.00000
     11       7.4410     -0.00000
     12       7.4410     -0.00000
     13      10.5438     -0.00000
     14      10.5438     -0.00000
     15      11.6490     -0.00000
     16      11.6490     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8073      2.00000
      2      -3.5771      2.00000
      3      -2.5929      2.00000
      4      -1.1527      2.00000
      5       2.4201      2.00000
      6       3.9268      2.00000
      7       4.1631      2.00000
      8       5.1940      2.00000
      9       5.2800      2.00000
     10       5.5763      2.00001
     11       6.5632     -0.05956
     12       7.4490     -0.00000
     13       7.4900     -0.00000
     14       7.9076     -0.00000
     15       8.2697     -0.00000
     16       9.7736     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7104      2.00000
      2      -3.5056      2.00000
      3      -2.5433      2.00000
      4      -1.1333      2.00000
      5       2.5118      2.00000
      6       3.0337      2.00000
      7       3.9640      2.00000
      8       3.9828      2.00000
      9       5.0983      2.00000
     10       6.1577      1.81894
     11       6.6787     -0.01459
     12       7.3678     -0.00000
     13       7.8369     -0.00000
     14       8.6528     -0.00000
     15       9.3351     -0.00000
     16       9.6591     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4313      2.00000
      2      -3.3422      2.00000
      3      -2.4070      2.00000
      4      -1.1365      2.00000
      5       1.9089      2.00000
      6       2.6104      2.00000
      7       2.9914      2.00000
      8       3.8089      2.00000
      9       3.9739      2.00000
     10       4.9716      2.00000
     11       7.2550     -0.00000
     12       8.5594     -0.00000
     13       8.6003     -0.00000
     14       9.0779     -0.00000
     15      10.6049     -0.00000
     16      10.7454     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0136      2.00000
      2      -3.2933      2.00000
      3      -2.1541      2.00000
      4      -1.3217      2.00000
      5       1.3487      2.00000
      6       1.9462      2.00000
      7       2.9784      2.00000
      8       3.3130      2.00000
      9       3.5344      2.00000
     10       4.2816      2.00000
     11       6.9173     -0.00005
     12       7.7895     -0.00000
     13      10.3621     -0.00000
     14      10.5495     -0.00000
     15      11.4022     -0.00000
     16      11.7880      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5647      2.00000
      2      -3.5647      2.00000
      3      -1.7328      2.00000
      4      -1.7328      2.00000
      5       1.4344      2.00000
      6       1.4344      2.00000
      7       2.9600      2.00000
      8       2.9600      2.00000
      9       3.8253      2.00000
     10       3.8253      2.00000
     11       7.1323     -0.00000
     12       7.1323     -0.00000
     13      11.4101     -0.00000
     14      11.4101     -0.00000
     15      11.5854     -0.00000
     16      11.5854     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8271      2.00000
      2      -3.8234      2.00000
      3      -0.9831      2.00000
      4       0.2217      2.00000
      5       2.3953      2.00000
      6       2.9309      2.00000
      7       3.4576      2.00000
      8       4.3517      2.00000
      9       4.6258      2.00000
     10       6.1512      1.84845
     11       7.8203     -0.00000
     12       8.1380     -0.00000
     13       8.7498     -0.00000
     14       9.4249     -0.00000
     15       9.8310     -0.00000
     16      10.0349     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7154      2.00000
      2      -3.7137      2.00000
      3      -1.3549      2.00000
      4       0.0522      2.00000
      5       2.2852      2.00000
      6       3.1156      2.00000
      7       3.4948      2.00000
      8       4.4964      2.00000
      9       4.8760      2.00000
     10       5.9392      2.03980
     11       7.8307     -0.00000
     12       8.2354     -0.00000
     13       8.6183     -0.00000
     14       9.1106     -0.00000
     15       9.4949     -0.00000
     16       9.9282     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3826      2.00000
      2      -3.3900      2.00000
      3      -2.2098      2.00000
      4      -0.4909      2.00000
      5       2.2580      2.00000
      6       3.5195      2.00000
      7       3.7654      2.00000
      8       4.8078      2.00000
      9       5.3129      2.00000
     10       5.3669      2.00000
     11       7.5083     -0.00000
     12       7.7957     -0.00000
     13       8.1503     -0.00000
     14       8.7102     -0.00000
     15       9.5024     -0.00000
     16       9.7261     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8370      2.00000
      2      -3.2187      2.00000
      3      -2.8222      2.00000
      4      -1.2995      2.00000
      5       2.5960      2.00000
      6       3.7846      2.00000
      7       4.2578      2.00000
      8       4.6363      2.00000
      9       5.2759      2.00000
     10       5.6161      2.00003
     11       6.7206     -0.00690
     12       7.0027     -0.00000
     13       8.1767     -0.00000
     14       8.4980     -0.00000
     15       8.8154     -0.00000
     16       9.2544     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.0975      2.00000
      2      -4.0975      2.00000
      3      -2.1296      2.00000
      4      -2.1296      2.00000
      5       3.2101      2.00000
      6       3.2101      2.00000
      7       4.8344      2.00000
      8       4.8344      2.00000
      9       5.2230      2.00000
     10       5.2230      2.00000
     11       6.6801     -0.01425
     12       6.6801     -0.01425
     13       8.0994     -0.00000
     14       8.0994     -0.00000
     15       8.9163     -0.00000
     16       8.9163     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7460      2.00000
      2      -3.6986      2.00000
      3      -1.2893      2.00000
      4       0.0517      2.00000
      5       2.0935      2.00000
      6       3.0321      2.00000
      7       3.5466      2.00000
      8       4.6740      2.00000
      9       4.7512      2.00000
     10       6.3157      0.64821
     11       7.8408     -0.00000
     12       8.3337     -0.00000
     13       8.9038     -0.00000
     14       9.0297     -0.00000
     15       9.4439     -0.00000
     16       9.5182     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6352      2.00000
      2      -3.5898      2.00000
      3      -1.5617      2.00000
      4      -0.0800      2.00000
      5       2.1072      2.00000
      6       2.6914      2.00000
      7       3.8668      2.00000
      8       4.2874      2.00000
      9       5.5918      2.00002
     10       6.0210      2.07054
     11       7.4877     -0.00000
     12       7.9570     -0.00000
     13       8.7320     -0.00000
     14       9.1993     -0.00000
     15       9.4311     -0.00000
     16       9.9125     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3057      2.00000
      2      -3.2686      2.00000
      3      -2.2741      2.00000
      4      -0.5249      2.00000
      5       2.2471      2.00000
      6       2.5528      2.00000
      7       3.7784      2.00000
      8       4.9703      2.00000
      9       5.2597      2.00000
     10       5.7386      2.00104
     11       6.8667     -0.00022
     12       8.0395     -0.00000
     13       8.2995     -0.00000
     14       8.9189     -0.00000
     15       9.7245     -0.00000
     16      10.3916     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7675      2.00000
      2      -3.1906      2.00000
      3      -2.7221      2.00000
      4      -1.2483      2.00000
      5       2.5864      2.00000
      6       2.8255      2.00000
      7       3.9979      2.00000
      8       4.5324      2.00000
      9       4.7506      2.00000
     10       5.3947      2.00000
     11       6.7180     -0.00724
     12       8.0773     -0.00000
     13       8.4093     -0.00000
     14       8.7026     -0.00000
     15       9.5962     -0.00000
     16      10.1244     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0435      2.00000
      2      -4.0435      2.00000
      3      -2.0374      2.00000
      4      -2.0374      2.00000
      5       3.0164      2.00000
      6       3.0164      2.00000
      7       3.9526      2.00000
      8       3.9526      2.00000
      9       4.9245      2.00000
     10       4.9245      2.00000
     11       7.2123     -0.00000
     12       7.2123     -0.00000
     13       9.1408     -0.00000
     14       9.1408     -0.00000
     15       9.3216     -0.00000
     16       9.3216     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4761      2.00000
      2      -3.4462      2.00000
      3      -2.0370      2.00000
      4      -0.4058      2.00000
      5       1.9547      2.00000
      6       3.3582      2.00000
      7       3.9544      2.00000
      8       5.0345      2.00000
      9       5.2363      2.00000
     10       6.1970      1.59525
     11       7.5054     -0.00000
     12       7.7689     -0.00000
     13       7.8142     -0.00000
     14       8.6868     -0.00000
     15       8.9048     -0.00000
     16       9.9413     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3685      2.00000
      2      -3.3397      2.00000
      3      -2.1350      2.00000
      4      -0.4766      2.00000
      5       2.0501      2.00000
      6       2.5245      2.00000
      7       3.9656      2.00000
      8       5.0330      2.00000
      9       5.7125      2.00054
     10       5.9799      2.05828
     11       6.6786     -0.01461
     12       7.6525     -0.00000
     13       8.1226     -0.00000
     14       9.1996     -0.00000
     15       9.3703     -0.00000
     16      10.0534     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0501      2.00000
      2      -3.0261      2.00000
      3      -2.4949      2.00000
      4      -0.7347      2.00000
      5       1.9075      2.00000
      6       2.3622      2.00000
      7       3.2306      2.00000
      8       4.6284      2.00000
      9       5.1357      2.00000
     10       5.7427      2.00114
     11       6.8212     -0.00074
     12       8.0088     -0.00000
     13       8.5293     -0.00000
     14       9.5072     -0.00000
     15      10.1924     -0.00000
     16      10.4145     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5374      2.00000
      2      -3.1327      2.00000
      3      -2.5243      2.00000
      4      -1.2336      2.00000
      5       1.8782      2.00000
      6       2.6465      2.00000
      7       3.1486      2.00000
      8       3.6789      2.00000
      9       4.3204      2.00000
     10       4.8971      2.00000
     11       7.8120     -0.00000
     12       8.4058     -0.00000
     13       9.3012     -0.00000
     14       9.5979     -0.00000
     15      10.0310     -0.00000
     16      10.7756     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8692      2.00000
      2      -3.8692      2.00000
      3      -1.8892      2.00000
      4      -1.8892      2.00000
      5       2.3025      2.00000
      6       2.3025      2.00000
      7       3.4612      2.00000
      8       3.4612      2.00000
      9       4.0917      2.00000
     10       4.0917      2.00000
     11       8.6067     -0.00000
     12       8.6067     -0.00000
     13       9.2073     -0.00000
     14       9.2073     -0.00000
     15      10.6222     -0.00000
     16      10.6222     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0609      2.00000
      2      -3.2788      2.00000
      3      -2.7080      2.00000
      4      -0.9674      2.00000
      5       2.1808      2.00000
      6       3.8588      2.00000
      7       4.5312      2.00000
      8       5.1169      2.00000
      9       5.2992      2.00000
     10       6.2944      0.82087
     11       6.5953     -0.04511
     12       6.8163     -0.00084
     13       7.6667     -0.00000
     14       8.1243     -0.00000
     15       8.1688     -0.00000
     16      10.2781     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9592      2.00000
      2      -3.1865      2.00000
      3      -2.7010      2.00000
      4      -0.9660      2.00000
      5       2.2546      2.00000
      6       2.7509      2.00000
      7       4.2047      2.00000
      8       4.9421      2.00000
      9       5.3042      2.00000
     10       5.9047      2.02576
     11       6.4495     -0.01636
     12       7.3125     -0.00000
     13       8.1993     -0.00000
     14       8.4423     -0.00000
     15       9.2217     -0.00000
     16      10.2565     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6625      2.00000
      2      -2.9892      2.00000
      3      -2.6735      2.00000
      4      -1.0277      2.00000
      5       1.7457      2.00000
      6       2.4409      2.00000
      7       3.2818      2.00000
      8       3.7223      2.00000
      9       4.7843      2.00000
     10       5.2519      2.00000
     11       7.4216     -0.00000
     12       7.8712     -0.00000
     13       9.2577     -0.00000
     14       9.6297     -0.00000
     15       9.8698     -0.00000
     16      10.4823     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2008      2.00000
      2      -3.1564      2.00000
      3      -2.3277      2.00000
      4      -1.2947      2.00000
      5       1.3611      2.00000
      6       2.1930      2.00000
      7       2.8224      2.00000
      8       3.3494      2.00000
      9       3.8427      2.00000
     10       4.6260      2.00000
     11       7.7277     -0.00000
     12       8.8395     -0.00000
     13       9.4447     -0.00000
     14      10.1439     -0.00000
     15      10.7859     -0.00000
     16      11.1930     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6473      2.00000
      2      -3.6473      2.00000
      3      -1.7858      2.00000
      4      -1.7858      2.00000
      5       1.5899      2.00000
      6       1.5899      2.00000
      7       3.0114      2.00000
      8       3.0114      2.00000
      9       3.9731      2.00000
     10       3.9731      2.00000
     11       8.2462     -0.00000
     12       8.2462     -0.00000
     13      10.2855     -0.00000
     14      10.2855     -0.00000
     15      11.0776     -0.00000
     16      11.0776     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7339      2.00000
      2      -3.5290      2.00000
      3      -2.8640      2.00000
      4      -1.1275      2.00000
      5       2.5613      2.00000
      6       4.2492      2.00000
      7       4.4716      2.00000
      8       5.2593      2.00000
      9       5.2705      2.00000
     10       5.5699      2.00001
     11       6.3320      0.52476
     12       6.8812     -0.00015
     13       7.2274     -0.00000
     14       7.9635     -0.00000
     15       8.0903     -0.00000
     16      10.2259     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6380      2.00000
      2      -3.4564      2.00000
      3      -2.8042      2.00000
      4      -1.1125      2.00000
      5       2.5475      2.00000
      6       3.1759      2.00000
      7       4.0531      2.00000
      8       4.4057      2.00000
      9       4.9728      2.00000
     10       6.0479      2.06748
     11       6.7150     -0.00768
     12       6.9980     -0.00000
     13       7.8384     -0.00000
     14       8.4683     -0.00000
     15       9.1794     -0.00000
     16      10.0994     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3626      2.00000
      2      -3.2954      2.00000
      3      -2.6264      2.00000
      4      -1.1339      2.00000
      5       1.8629      2.00000
      6       2.5148      2.00000
      7       3.2909      2.00000
      8       3.5521      2.00000
      9       4.6146      2.00000
     10       4.8105      2.00000
     11       7.2597     -0.00000
     12       8.4822     -0.00000
     13       9.0933     -0.00000
     14       9.1491     -0.00000
     15       9.9323     -0.00000
     16      10.7606     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9532      2.00000
      2      -3.2574      2.00000
      3      -2.2916      2.00000
      4      -1.3541      2.00000
      5       1.2730      2.00000
      6       1.8294      2.00000
      7       2.7448      2.00000
      8       3.6173      2.00000
      9       3.6744      2.00000
     10       4.5393      2.00000
     11       7.2813     -0.00000
     12       8.3109     -0.00000
     13       9.8680     -0.00000
     14      10.4707     -0.00000
     15      10.8379     -0.00000
     16      11.1930     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5195      2.00000
      2      -3.5194      2.00000
      3      -1.8060      2.00000
      4      -1.8060      2.00000
      5       1.3071      2.00000
      6       1.3071      2.00000
      7       2.8847      2.00000
      8       2.8847      2.00000
      9       4.1373      2.00000
     10       4.1373      2.00000
     11       7.6485     -0.00000
     12       7.6485     -0.00000
     13      10.4680     -0.00000
     14      10.4680     -0.00000
     15      11.4527     -0.00000
     16      11.4527     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9884      2.00000
      2      -3.3442      2.00000
      3      -2.9438      2.00000
      4      -0.7072      2.00000
      5       2.7056      2.00000
      6       3.9227      2.00000
      7       4.2077      2.00000
      8       4.8579      2.00000
      9       5.2714      2.00000
     10       6.2083      1.51794
     11       6.3620      0.32349
     12       6.4802     -0.05689
     13       7.2721     -0.00000
     14       8.5432     -0.00000
     15       8.5631     -0.00000
     16       9.9539     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8872      2.00000
      2      -3.2476      2.00000
      3      -2.9208      2.00000
      4      -0.7545      2.00000
      5       2.5780      2.00000
      6       3.1069      2.00000
      7       4.1952      2.00000
      8       4.3350      2.00000
      9       4.8761      2.00000
     10       5.9779      2.05740
     11       6.6614     -0.01922
     12       7.2902     -0.00000
     13       8.0082     -0.00000
     14       8.2008     -0.00000
     15       9.1057     -0.00000
     16      10.3485     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5922      2.00000
      2      -3.0308      2.00000
      3      -2.8477      2.00000
      4      -0.9634      2.00000
      5       1.8446      2.00000
      6       2.9803      2.00000
      7       3.2864      2.00000
      8       3.4836      2.00000
      9       4.5925      2.00000
     10       5.3553      2.00000
     11       7.1813     -0.00000
     12       7.7845     -0.00000
     13       8.7055     -0.00000
     14       9.2935     -0.00000
     15       9.8577     -0.00000
     16      11.0832     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1364      2.00000
      2      -3.1616      2.00000
      3      -2.4497      2.00000
      4      -1.3770      2.00000
      5       1.4164      2.00000
      6       2.1600      2.00000
      7       2.9564      2.00000
      8       3.6882      2.00000
      9       4.1942      2.00000
     10       4.5330      2.00000
     11       7.2439     -0.00000
     12       7.9007     -0.00000
     13       9.1905     -0.00000
     14      10.3878     -0.00000
     15      10.8050     -0.00000
     16      11.0946     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6022      2.00000
      2      -3.6022      2.00000
      3      -1.9054      2.00000
      4      -1.9054      2.00000
      5       1.5218      2.00000
      6       1.5218      2.00000
      7       3.3446      2.00000
      8       3.3446      2.00000
      9       4.1694      2.00000
     10       4.1694      2.00000
     11       7.4682     -0.00000
     12       7.4682     -0.00000
     13       9.9995     -0.00000
     14       9.9995     -0.00000
     15      11.2077     -0.00000
     16      11.2077     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4137      2.00000
      2      -3.5822      2.00000
      3      -2.2177      2.00000
      4      -0.1196      2.00000
      5       2.5062      2.00000
      6       3.4151      2.00000
      7       3.9201      2.00000
      8       4.9577      2.00000
      9       5.1223      2.00000
     10       5.5676      2.00001
     11       7.0657     -0.00000
     12       7.4300     -0.00000
     13       7.5495     -0.00000
     14       8.6505     -0.00000
     15       9.4467     -0.00000
     16      10.0254     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3063      2.00000
      2      -3.4765      2.00000
      3      -2.2757      2.00000
      4      -0.2964      2.00000
      5       2.5107      2.00000
      6       2.7533      2.00000
      7       4.0537      2.00000
      8       4.7001      2.00000
      9       5.2420      2.00000
     10       5.8328      2.00791
     11       6.6420     -0.02555
     12       7.2868     -0.00000
     13       8.3411     -0.00000
     14       8.6950     -0.00000
     15       9.0209     -0.00000
     16      10.6757     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9887      2.00000
      2      -3.1669      2.00000
      3      -2.5362      2.00000
      4      -0.7642      2.00000
      5       2.0160      2.00000
      6       2.9447      2.00000
      7       3.4796      2.00000
      8       4.1428      2.00000
      9       5.0096      2.00000
     10       6.0045      2.06727
     11       6.7019     -0.00977
     12       7.6491     -0.00000
     13       8.2809     -0.00000
     14       8.4979     -0.00000
     15      10.2239     -0.00000
     16      10.8868     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4784      2.00000
      2      -3.1138      2.00000
      3      -2.6549      2.00000
      4      -1.3640      2.00000
      5       1.8450      2.00000
      6       3.0266      2.00000
      7       3.3821      2.00000
      8       3.6730      2.00000
      9       4.5748      2.00000
     10       5.1860      2.00000
     11       7.4782     -0.00000
     12       7.6001     -0.00000
     13       8.3594     -0.00000
     14       9.4011     -0.00000
     15       9.8994     -0.00000
     16      10.9396     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8183      2.00000
      2      -3.8183      2.00000
      3      -2.0297      2.00000
      4      -2.0297      2.00000
      5       2.2157      2.00000
      6       2.2157      2.00000
      7       3.9538      2.00000
      8       3.9538      2.00000
      9       4.3116      2.00000
     10       4.3116      2.00000
     11       7.7243     -0.00000
     12       7.7243     -0.00000
     13       8.8919     -0.00000
     14       8.8919     -0.00000
     15      10.4178     -0.00000
     16      10.4178     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7124      2.00000
      2      -3.7824      2.00000
      3      -1.4109      2.00000
      4       0.2299      2.00000
      5       2.4189      2.00000
      6       3.0632      2.00000
      7       3.6122      2.00000
      8       4.6997      2.00000
      9       4.7882      2.00000
     10       5.7427      2.00114
     11       7.4500     -0.00000
     12       8.0556     -0.00000
     13       8.5516     -0.00000
     14       8.5695     -0.00000
     15      10.0001     -0.00000
     16      10.1516     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6016      2.00000
      2      -3.6738      2.00000
      3      -1.6289      2.00000
      4      -0.0241      2.00000
      5       2.4145      2.00000
      6       2.8176      2.00000
      7       4.0657      2.00000
      8       4.2398      2.00000
      9       5.4377      2.00000
     10       5.6874      2.00028
     11       7.1778     -0.00000
     12       7.6002     -0.00000
     13       8.4266     -0.00000
     14       9.1682     -0.00000
     15       9.4675     -0.00000
     16      10.3347     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2723      2.00000
      2      -3.3540      2.00000
      3      -2.2711      2.00000
      4      -0.5932      2.00000
      5       2.3350      2.00000
      6       2.8433      2.00000
      7       4.2630      2.00000
      8       4.5895      2.00000
      9       5.2915      2.00000
     10       5.5924      2.00002
     11       6.7030     -0.00958
     12       7.8408     -0.00000
     13       8.3122     -0.00000
     14       8.5593     -0.00000
     15       9.3423     -0.00000
     16      10.3600     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7348      2.00000
      2      -3.1766      2.00000
      3      -2.7948      2.00000
      4      -1.3370      2.00000
      5       2.4953      2.00000
      6       3.3097      2.00000
      7       3.9014      2.00000
      8       4.7198      2.00000
      9       4.7974      2.00000
     10       5.6610      2.00013
     11       6.7509     -0.00375
     12       8.0445     -0.00000
     13       8.1817     -0.00000
     14       8.3129     -0.00000
     15       8.5558     -0.00000
     16       9.8773     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0132      2.00000
      2      -4.0132      2.00000
      3      -2.1228      2.00000
      4      -2.1228      2.00000
      5       3.0678      2.00000
      6       3.0679      2.00000
      7       3.9914      2.00000
      8       3.9914      2.00000
      9       5.3484      2.00000
     10       5.3484      2.00000
     11       7.2560     -0.00000
     12       7.2560     -0.00000
     13       8.2971     -0.00000
     14       8.2971     -0.00000
     15       9.0312     -0.00000
     16       9.0312     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6579      2.00000
      2      -4.2253      2.00000
      3      -0.9786      2.00000
      4       0.5496      2.00000
      5       3.0664      2.00000
      6       3.1281      2.00000
      7       3.4719      2.00000
      8       4.2635      2.00000
      9       4.4117      2.00000
     10       5.2204      2.00000
     11       7.2066     -0.00000
     12       8.0789     -0.00000
     13       8.5516     -0.00000
     14       9.4364     -0.00000
     15      10.1479     -0.00000
     16      10.3780     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5472      2.00000
      2      -4.1132      2.00000
      3      -1.3173      2.00000
      4       0.2178      2.00000
      5       2.9761      2.00000
      6       3.2365      2.00000
      7       3.6084      2.00000
      8       4.4537      2.00000
      9       4.6401      2.00000
     10       5.3891      2.00000
     11       7.1177     -0.00000
     12       8.2703     -0.00000
     13       8.4758     -0.00000
     14       8.7673     -0.00000
     15       9.8033     -0.00000
     16      10.2500     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2178      2.00000
      2      -3.7808      2.00000
      3      -2.1179      2.00000
      4      -0.5991      2.00000
      5       3.0902      2.00000
      6       3.5649      2.00000
      7       3.9473      2.00000
      8       4.6986      2.00000
      9       5.1317      2.00000
     10       5.7357      2.00096
     11       6.6970     -0.01066
     12       7.5321     -0.00000
     13       7.7397     -0.00000
     14       8.7307     -0.00000
     15       9.4778     -0.00000
     16       9.6542     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6793      2.00000
      2      -3.2883      2.00000
      3      -2.9973      2.00000
      4      -1.5640      2.00000
      5       3.5199      2.00000
      6       4.0683      2.00000
      7       4.4030      2.00000
      8       4.7872      2.00000
      9       5.4382      2.00000
     10       5.6532      2.00011
     11       6.5121     -0.07064
     12       6.7119     -0.00812
     13       7.1138     -0.00000
     14       8.4347     -0.00000
     15       8.5507     -0.00000
     16       8.8722     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9544      2.00000
      2      -3.9544      2.00000
      3      -2.4623      2.00000
      4      -2.4623      2.00000
      5       4.1036      2.00000
      6       4.1036      2.00000
      7       4.7526      2.00000
      8       4.7526      2.00000
      9       5.3068      2.00000
     10       5.3068      2.00000
     11       6.4952     -0.06623
     12       6.4952     -0.06623
     13       7.5409     -0.00000
     14       7.5409     -0.00000
     15       8.4211     -0.00000
     16       8.4211     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5770      2.00000
      2      -4.1069      2.00000
      3      -1.3077      2.00000
      4       0.3278      2.00000
      5       2.8254      2.00000
      6       3.2290      2.00000
      7       3.5649      2.00000
      8       4.3879      2.00000
      9       4.5855      2.00000
     10       5.5807      2.00001
     11       7.2452     -0.00000
     12       8.2815     -0.00000
     13       8.7429     -0.00000
     14       8.8770     -0.00000
     15       9.6482     -0.00000
     16       9.9507     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4673      2.00000
      2      -3.9956      2.00000
      3      -1.5466      2.00000
      4       0.0752      2.00000
      5       2.6849      2.00000
      6       2.9830      2.00000
      7       3.7743      2.00000
      8       4.2680      2.00000
      9       5.3262      2.00000
     10       5.7669      2.00202
     11       7.0882     -0.00000
     12       7.5034     -0.00000
     13       8.6010     -0.00000
     14       9.1329     -0.00000
     15       9.6067     -0.00000
     16      10.1157     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1415      2.00000
      2      -3.6659      2.00000
      3      -2.1956      2.00000
      4      -0.6117      2.00000
      5       2.5324      2.00000
      6       3.2382      2.00000
      7       3.6504      2.00000
      8       4.8923      2.00000
      9       5.5986      2.00002
     10       5.8735      2.01609
     11       6.5889     -0.04807
     12       7.0265     -0.00000
     13       8.2739     -0.00000
     14       8.8515     -0.00000
     15       9.2850     -0.00000
     16      10.3001     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6111      2.00000
      2      -3.2029      2.00000
      3      -2.9645      2.00000
      4      -1.5024      2.00000
      5       2.8391      2.00000
      6       3.6014      2.00000
      7       3.9404      2.00000
      8       4.5788      2.00000
      9       5.2866      2.00000
     10       5.5103      2.00000
     11       6.6626     -0.01886
     12       7.1677     -0.00000
     13       8.0086     -0.00000
     14       8.4271     -0.00000
     15       8.8085     -0.00000
     16      10.1084     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9034      2.00000
      2      -3.9034      2.00000
      3      -2.3692      2.00000
      4      -2.3692      2.00000
      5       3.4544      2.00000
      6       3.4544      2.00000
      7       4.1875      2.00000
      8       4.1875      2.00000
      9       5.1410      2.00000
     10       5.1410      2.00000
     11       7.1346     -0.00000
     12       7.1346     -0.00000
     13       7.8682     -0.00000
     14       7.8682     -0.00000
     15       9.3639     -0.00000
     16       9.3639     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3112      2.00000
      2      -3.8331      2.00000
      3      -2.0672      2.00000
      4      -0.2812      2.00000
      5       2.7805      2.00000
      6       3.5532      2.00000
      7       3.9521      2.00000
      8       4.6895      2.00000
      9       4.8657      2.00000
     10       6.1059      1.99736
     11       7.0623     -0.00000
     12       7.6502     -0.00000
     13       7.7117     -0.00000
     14       8.6774     -0.00000
     15       9.1015     -0.00000
     16       9.7094     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2050      2.00000
      2      -3.7241      2.00000
      3      -2.1478      2.00000
      4      -0.3844      2.00000
      5       2.5579      2.00000
      6       2.8633      2.00000
      7       3.7567      2.00000
      8       5.0489      2.00000
      9       5.5312      2.00000
     10       6.1287      1.93470
     11       6.4250      0.04204
     12       7.1297     -0.00000
     13       8.0581     -0.00000
     14       9.1205     -0.00000
     15       9.6237     -0.00000
     16       9.7187     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8915      2.00000
      2      -3.4032      2.00000
      3      -2.4530      2.00000
      4      -0.7616      2.00000
      5       1.9144      2.00000
      6       2.8229      2.00000
      7       3.4064      2.00000
      8       4.5503      2.00000
      9       5.5582      2.00001
     10       5.7488      2.00132
     11       6.8077     -0.00103
     12       7.2378     -0.00000
     13       8.5800     -0.00000
     14       9.3622     -0.00000
     15       9.7672     -0.00000
     16      10.2252     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3894      2.00000
      2      -3.0790      2.00000
      3      -2.8303      2.00000
      4      -1.4211      2.00000
      5       1.8608      2.00000
      6       2.9344      2.00000
      7       3.1764      2.00000
      8       3.8501      2.00000
      9       4.8314      2.00000
     10       5.3516      2.00000
     11       7.4609     -0.00000
     12       7.8984     -0.00000
     13       8.8021     -0.00000
     14       9.5273     -0.00000
     15       9.7210     -0.00000
     16      10.5542     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7434      2.00000
      2      -3.7433      2.00000
      3      -2.1790      2.00000
      4      -2.1790      2.00000
      5       2.3391      2.00000
      6       2.3391      2.00000
      7       3.4705      2.00000
      8       3.4705      2.00000
      9       4.8371      2.00000
     10       4.8371      2.00000
     11       8.0288     -0.00000
     12       8.0288     -0.00000
     13       8.8933     -0.00000
     14       8.8933     -0.00000
     15      10.4939     -0.00000
     16      10.4939     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9019      2.00000
      2      -3.5065      2.00000
      3      -2.8607      2.00000
      4      -0.9552      2.00000
      5       2.9781      2.00000
      6       4.0519      2.00000
      7       4.5003      2.00000
      8       4.9744      2.00000
      9       5.0466      2.00000
     10       6.4840     -0.05981
     11       6.6440     -0.02486
     12       6.7078     -0.00877
     13       6.9957     -0.00000
     14       8.0108     -0.00000
     15       8.2547     -0.00000
     16       9.4316     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8023      2.00000
      2      -3.4005      2.00000
      3      -2.8520      2.00000
      4      -0.9600      2.00000
      5       2.8323      2.00000
      6       2.9178      2.00000
      7       4.0620      2.00000
      8       4.8709      2.00000
      9       5.4716      2.00000
     10       5.9857      2.06069
     11       6.3702      0.27565
     12       7.0763     -0.00000
     13       8.0201     -0.00000
     14       8.2197     -0.00000
     15       9.3385     -0.00000
     16       9.5338     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5126      2.00000
      2      -3.0895      2.00000
      3      -2.8847      2.00000
      4      -1.0556      2.00000
      5       1.8002      2.00000
      6       2.5118      2.00000
      7       3.3670      2.00000
      8       3.9141      2.00000
      9       4.9662      2.00000
     10       5.5324      2.00000
     11       7.3531     -0.00000
     12       7.8012     -0.00000
     13       9.1381     -0.00000
     14       9.3987     -0.00000
     15       9.8104     -0.00000
     16      10.0631     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0667      2.00000
      2      -3.1020      2.00000
      3      -2.5973      2.00000
      4      -1.4076      2.00000
      5       1.3380      2.00000
      6       2.1665      2.00000
      7       2.4865      2.00000
      8       3.4996      2.00000
      9       4.5015      2.00000
     10       5.2975      2.00000
     11       7.8025     -0.00000
     12       8.7900     -0.00000
     13       9.3111     -0.00000
     14       9.7091     -0.00000
     15      10.4524     -0.00000
     16      10.7393     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5452      2.00000
      2      -3.5452      2.00000
      3      -1.9893      2.00000
      4      -1.9893      2.00000
      5       1.5326      2.00000
      6       1.5326      2.00000
      7       2.7696      2.00000
      8       2.7696      2.00000
      9       4.8709      2.00000
     10       4.8709      2.00000
     11       8.3603     -0.00000
     12       8.3603     -0.00000
     13       9.7504     -0.00000
     14       9.7504     -0.00000
     15      10.7133     -0.00000
     16      10.7133     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5810      2.00000
      2      -3.4547      2.00000
      3      -3.2479      2.00000
      4      -1.2065      2.00000
      5       3.2458      2.00000
      6       4.4414      2.00000
      7       4.6975      2.00000
      8       5.1775      2.00000
      9       5.3369      2.00000
     10       5.5775      2.00001
     11       6.0599      2.06135
     12       6.6760     -0.01525
     13       7.0771     -0.00000
     14       7.6209     -0.00000
     15       7.9554     -0.00000
     16       9.5053     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4877      2.00000
      2      -3.3718      2.00000
      3      -3.1861      2.00000
      4      -1.1881      2.00000
      5       2.9500      2.00000
      6       3.3123      2.00000
      7       4.2754      2.00000
      8       4.3977      2.00000
      9       5.1287      2.00000
     10       5.9311      2.03625
     11       6.7045     -0.00932
     12       6.8485     -0.00037
     13       7.5769     -0.00000
     14       8.3694     -0.00000
     15       9.1089     -0.00000
     16       9.5424     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2212      2.00000
      2      -3.2199      2.00000
      3      -2.9542      2.00000
      4      -1.2047      2.00000
      5       1.9505      2.00000
      6       2.4410      2.00000
      7       2.9959      2.00000
      8       4.2490      2.00000
      9       4.5747      2.00000
     10       5.2765      2.00000
     11       7.1160     -0.00000
     12       8.6746     -0.00000
     13       8.8283     -0.00000
     14       9.5932     -0.00000
     15       9.7159     -0.00000
     16      10.1104     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8324      2.00000
      2      -3.2081      2.00000
      3      -2.5030      2.00000
      4      -1.4401      2.00000
      5       1.2617      2.00000
      6       1.7525      2.00000
      7       2.3133      2.00000
      8       3.3347      2.00000
      9       4.6621      2.00000
     10       5.2097      2.00000
     11       7.6286     -0.00000
     12       8.7649     -0.00000
     13       9.5989     -0.00000
     14       9.8596     -0.00000
     15      10.5185     -0.00000
     16      10.6256     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4366      2.00000
      2      -3.4366      2.00000
      3      -1.9386      2.00000
      4      -1.9386      2.00000
      5       1.2220      2.00000
      6       1.2220      2.00000
      7       2.5554      2.00000
      8       2.5554      2.00000
      9       4.9903      2.00000
     10       4.9903      2.00000
     11       8.2306     -0.00000
     12       8.2306     -0.00000
     13       9.6029     -0.00000
     14       9.6029     -0.00000
     15      11.0248     -0.00000
     16      11.0248     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8395      2.00000
      2      -3.5917      2.00000
      3      -2.9654      2.00000
      4      -0.8008      2.00000
      5       3.3327      2.00000
      6       4.1123      2.00000
      7       4.5934      2.00000
      8       4.8570      2.00000
      9       4.9990      2.00000
     10       5.8777      2.01721
     11       6.2936      0.82694
     12       6.4683     -0.04490
     13       6.9447     -0.00002
     14       8.2740     -0.00000
     15       8.4629     -0.00000
     16       9.9870     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7405      2.00000
      2      -3.4864      2.00000
      3      -2.9454      2.00000
      4      -0.8305      2.00000
      5       2.7190      2.00000
      6       3.4244      2.00000
      7       4.4949      2.00000
      8       4.6156      2.00000
      9       4.7561      2.00000
     10       5.9950      2.06423
     11       6.3515      0.38951
     12       6.7326     -0.00545
     13       7.9814     -0.00000
     14       8.2175     -0.00000
     15       9.4764     -0.00000
     16       9.9626     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4531      2.00000
      2      -3.1803      2.00000
      3      -2.9379      2.00000
      4      -1.0064      2.00000
      5       1.8058      2.00000
      6       2.6880      2.00000
      7       3.2994      2.00000
      8       4.4192      2.00000
      9       4.7761      2.00000
     10       5.3273      2.00000
     11       6.6849     -0.01314
     12       8.0224     -0.00000
     13       9.2244     -0.00000
     14       9.2944     -0.00000
     15       9.7242     -0.00000
     16      10.2305     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0139      2.00000
      2      -3.1127      2.00000
      3      -2.6763      2.00000
      4      -1.4499      2.00000
      5       1.3386      2.00000
      6       2.1570      2.00000
      7       2.5516      2.00000
      8       3.7752      2.00000
      9       4.8397      2.00000
     10       5.1419      2.00000
     11       7.2028     -0.00000
     12       8.3849     -0.00000
     13       9.4831     -0.00000
     14       9.6987     -0.00000
     15      10.0558     -0.00000
     16      10.7997     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5110      2.00000
      2      -3.5110      2.00000
      3      -2.0664      2.00000
      4      -2.0664      2.00000
      5       1.4802      2.00000
      6       1.4802      2.00000
      7       2.9626      2.00000
      8       2.9626      2.00000
      9       5.0614      2.00000
     10       5.0614      2.00000
     11       7.7830     -0.00000
     12       7.7830     -0.00000
     13       9.5645     -0.00000
     14       9.5645     -0.00000
     15      10.6770     -0.00000
     16      10.6770     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2569      2.00000
      2      -3.9297      2.00000
      3      -2.1656      2.00000
      4      -0.1082      2.00000
      5       3.1870      2.00000
      6       3.6070      2.00000
      7       4.0879      2.00000
      8       4.6221      2.00000
      9       4.8817      2.00000
     10       5.4006      2.00000
     11       6.5299     -0.06992
     12       7.5028     -0.00000
     13       7.5774     -0.00000
     14       8.6697     -0.00000
     15       9.4107     -0.00000
     16      10.3442     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1510      2.00000
      2      -3.8210      2.00000
      3      -2.2248      2.00000
      4      -0.2714      2.00000
      5       2.5390      2.00000
      6       3.3825      2.00000
      7       4.0587      2.00000
      8       4.8178      2.00000
      9       4.9997      2.00000
     10       5.9480      2.04377
     11       6.3824      0.21097
     12       6.6675     -0.01749
     13       8.2409     -0.00000
     14       9.0204     -0.00000
     15       9.3358     -0.00000
     16      10.4351     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8387      2.00000
      2      -3.5010      2.00000
      3      -2.4749      2.00000
      4      -0.7724      2.00000
      5       1.9146      2.00000
      6       3.0695      2.00000
      7       4.0985      2.00000
      8       4.2451      2.00000
      9       5.1030      2.00000
     10       5.8915      2.02127
     11       6.3254      0.57382
     12       7.3245     -0.00000
     13       8.5102     -0.00000
     14       8.8818     -0.00000
     15       9.9972     -0.00000
     16      10.2874     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3397      2.00000
      2      -3.1041      2.00000
      3      -2.8772      2.00000
      4      -1.4980      2.00000
      5       1.8038      2.00000
      6       3.0733      2.00000
      7       3.2939      2.00000
      8       4.2955      2.00000
      9       4.9972      2.00000
     10       5.2987      2.00000
     11       6.7744     -0.00225
     12       7.8651     -0.00000
     13       8.4319     -0.00000
     14       9.3953     -0.00000
     15       9.6414     -0.00000
     16      10.4040     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7026      2.00000
      2      -3.7026      2.00000
      3      -2.2686      2.00000
      4      -2.2686      2.00000
      5       2.2453      2.00000
      6       2.2453      2.00000
      7       3.8304      2.00000
      8       3.8304      2.00000
      9       5.0458      2.00000
     10       5.0458      2.00000
     11       7.3258     -0.00000
     12       7.3258     -0.00000
     13       9.0317     -0.00000
     14       9.0317     -0.00000
     15      10.0752     -0.00000
     16      10.0752     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5474      2.00000
      2      -4.1630      2.00000
      3      -1.3724      2.00000
      4       0.4269      2.00000
      5       3.1043      2.00000
      6       3.2585      2.00000
      7       3.6567      2.00000
      8       4.3466      2.00000
      9       4.7847      2.00000
     10       5.0297      2.00000
     11       6.9082     -0.00007
     12       8.2810     -0.00000
     13       8.3223     -0.00000
     14       8.6595     -0.00000
     15       9.9667     -0.00000
     16      10.2878     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4378      2.00000
      2      -4.0517      2.00000
      3      -1.5841      2.00000
      4       0.1036      2.00000
      5       2.6839      2.00000
      6       3.4606      2.00000
      7       3.9583      2.00000
      8       4.1063      2.00000
      9       5.0883      2.00000
     10       5.5529      2.00000
     11       6.8029     -0.00116
     12       7.3298     -0.00000
     13       8.4802     -0.00000
     14       9.2249     -0.00000
     15       9.5861     -0.00000
     16      10.2254     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1125      2.00000
      2      -3.7223      2.00000
      3      -2.1924      2.00000
      4      -0.6515      2.00000
      5       2.4522      2.00000
      6       3.7485      2.00000
      7       4.0023      2.00000
      8       4.6208      2.00000
      9       5.2616      2.00000
     10       5.7419      2.00112
     11       6.6098     -0.03852
     12       6.8317     -0.00057
     13       8.5346     -0.00000
     14       8.6379     -0.00000
     15       9.1258     -0.00000
     16      10.3272     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5831      2.00000
      2      -3.2412      2.00000
      3      -2.9611      2.00000
      4      -1.5566      2.00000
      5       2.6954      2.00000
      6       4.1640      2.00000
      7       4.1680      2.00000
      8       4.4565      2.00000
      9       5.1996      2.00000
     10       5.6103      2.00003
     11       6.3692      0.28150
     12       7.2089     -0.00000
     13       7.7426     -0.00000
     14       8.4813     -0.00000
     15       8.6525     -0.00000
     16       9.8027     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8783      2.00000
      2      -3.8783      2.00000
      3      -2.4236      2.00000
      4      -2.4236      2.00000
      5       3.3328      2.00000
      6       3.3328      2.00000
      7       4.5816      2.00000
      8       4.5816      2.00000
      9       5.3036      2.00000
     10       5.3036      2.00000
     11       6.6875     -0.01258
     12       6.6875     -0.01258
     13       8.0080     -0.00000
     14       8.0080     -0.00000
     15       9.0467     -0.00000
     16       9.0467     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.870 -67.479   0.028  -0.018  -0.000   0.045  -0.029  -0.000
-67.479 116.632  -0.047   0.030   0.000  -0.075   0.049   0.000
  0.028  -0.047   9.202   0.001  -0.000  14.655   0.002  -0.000
 -0.018   0.030   0.001   9.205  -0.000   0.002  14.660  -0.000
 -0.000   0.000  -0.000  -0.000   9.203  -0.000  -0.000  14.657
  0.045  -0.075  14.655   0.002  -0.000  23.348   0.003  -0.000
 -0.029   0.049   0.002  14.660  -0.000   0.003  23.357  -0.000
 -0.000   0.000  -0.000  -0.000  14.657  -0.000  -0.000  23.352
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.091   0.066   0.000   0.013  -0.011   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.045  -0.031   0.000  -0.011   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.091   0.045   2.629  -0.076   0.000  -0.636   0.016   0.000   0.000  -0.001  -0.033   0.000  -0.006
  0.066  -0.031  -0.076   2.511  -0.000   0.016  -0.626   0.000   0.000   0.057  -0.120   0.000   0.007
  0.000   0.000   0.000  -0.000   2.676   0.000   0.000  -0.679   0.103   0.000   0.000   0.013   0.000
  0.013  -0.011  -0.636   0.016   0.000   0.186  -0.003   0.000   0.000   0.001   0.007   0.000   0.002
 -0.011   0.008   0.016  -0.626   0.000  -0.003   0.183   0.000  -0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.679  -0.000   0.000   0.203  -0.026   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.103  -0.000  -0.000  -0.026   0.017   0.000  -0.000   0.002   0.000
  0.001  -0.000  -0.001   0.057   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.033  -0.120   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.002   0.002  -0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.007   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0342: real time    0.0343
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.38001    -7.38001    -7.38001
  Ewald    -186.52554  -205.75356  -237.70421    -0.00000    -1.41128     0.00000
  Hartree    21.77157    15.78645    -3.34123    -0.00000     0.31971    -0.00000
  E(xc)     -79.74566   -79.81351   -80.02607    -0.00000     0.00324     0.00000
  Local    -143.45922  -119.93877   -68.57341     0.00000     0.12113    -0.00000
  n-local   331.10835   331.15209   331.48038     0.39410     0.19605    -0.57619
  augment   -68.49341   -68.84035   -68.88170     0.00000    -0.19107    -0.00000
  Kinetic   132.45839   134.95110   134.24017     0.74853     0.95525    -0.37551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26553     0.16345    -0.18608     0.00000    -0.00697     0.00000
  in kB      -3.29244     2.02669    -2.30730     0.00000    -0.08648     0.00000
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.21
      direct lattice vectors                 reciprocal lattice vectors
     4.434636353  0.000000000  0.000000000     0.225497633  0.000000000  0.000000000
     0.000000000  4.510614369 -0.131921641     0.000000000  0.220564769 -0.038791096
     0.000000000  1.130269709  6.426672605     0.000000000  0.004527579  0.154805243

  length of vectors
     4.434636353  4.512543108  6.525306919     0.225497633  0.223949919  0.154871438


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.468E-13 0.852E+01 -.233E+02   0.766E-15 -.124E+02 0.259E+02   -.278E-16 0.390E+01 -.260E+01   -.256E-14 -.729E-04 0.170E-03
   -.380E-13 -.465E+01 -.265E+02   0.921E-16 0.784E+01 0.314E+02   -.347E-17 -.314E+01 -.485E+01   0.238E-14 0.286E-04 0.130E-03
   -.510E-13 0.465E+01 0.265E+02   -.198E-14 -.784E+01 -.314E+02   0.347E-17 0.314E+01 0.485E+01   -.221E-14 -.286E-04 -.130E-03
   -.328E-13 -.852E+01 0.233E+02   0.164E-14 0.124E+02 -.259E+02   0.278E-16 -.390E+01 0.260E+01   0.272E-14 0.729E-04 -.170E-03
 -----------------------------------------------------------------------------------------------
   -.169E-12 0.313E-05 0.194E-04   0.515E-15 0.178E-14 0.000E+00   0.000E+00 -.888E-15 0.000E+00   0.333E-15 0.189E-10 -.132E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32598      3.76394      4.27707         0.000000      0.035172     -0.041755
      1.10866      1.17204      4.86623         0.000000      0.056640      0.020909
      3.32598      4.46884      1.42852         0.000000     -0.056640     -0.020909
      1.10866      1.87695      2.01768         0.000000     -0.035172      0.041755
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11349293 eV

  energy  without entropy=      -16.11688743  energy(sigma->0) =      -16.11462443
 
 d Force = 0.4412637E-03[ 0.426E-03, 0.457E-03]  d Energy = 0.3461407E-03 0.951E-04
 d Force =-0.1967274E+00[-0.197E+00,-0.196E+00]  d Ewald  =-0.2796883E+00 0.830E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0165
     LOOP+:  cpu time    4.1177: real time    4.1799


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0070
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8438: real time    0.8483
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8587: real time    0.8671

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.7067282E-03  (-0.5277276E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2042097 magnetization 

 Broyden mixing:
  rms(total) = 0.82675E-02    rms(broyden)= 0.82670E-02
  rms(prec ) = 0.14922E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.37466797
  Ewald energy   TEWEN  =      -629.42328944
  -Hartree energ DENC   =       -34.55008687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92080538
  PAW double counting   =      1127.88015624     -912.24770659
  entropy T*S    EENTRO =         0.00337297
  eigenvalues    EBANDS =        23.71604396
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11419952 eV

  energy without entropy =      -16.11757249  energy(sigma->0) =      -16.11532384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9657: real time    0.9703
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9795: real time    0.9942

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.1554537E-04  (-0.1642112E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2042757 magnetization 

 Broyden mixing:
  rms(total) = 0.48343E-02    rms(broyden)= 0.48343E-02
  rms(prec ) = 0.92586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  1.2973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.37466797
  Ewald energy   TEWEN  =      -629.42328944
  -Hartree energ DENC   =       -34.57161282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92236245
  PAW double counting   =      1129.54731736     -913.91570538
  entropy T*S    EENTRO =         0.00337898
  eigenvalues    EBANDS =        23.73994310
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11421506 eV

  energy without entropy =      -16.11759405  energy(sigma->0) =      -16.11534139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9205: real time    0.9211
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9344: real time    0.9449

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.7345401E-04  (-0.1208589E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2037608 magnetization 

 Broyden mixing:
  rms(total) = 0.13114E-02    rms(broyden)= 0.13114E-02
  rms(prec ) = 0.24611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6864
  0.9685  2.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.37466797
  Ewald energy   TEWEN  =      -629.42328944
  -Hartree energ DENC   =       -34.59749985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92464449
  PAW double counting   =      1129.04673096     -913.41608100
  entropy T*S    EENTRO =         0.00338206
  eigenvalues    EBANDS =        23.76914456
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11414161 eV

  energy without entropy =      -16.11752368  energy(sigma->0) =      -16.11526897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6646: real time    0.6657
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6787: real time    0.6882

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.1725600E-05  (-0.1654487E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2036208 magnetization 

 Broyden mixing:
  rms(total) = 0.46113E-03    rms(broyden)= 0.46113E-03
  rms(prec ) = 0.65666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6869
  2.4254  0.9985  1.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.37466797
  Ewald energy   TEWEN  =      -629.42328944
  -Hartree energ DENC   =       -34.60508200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92538372
  PAW double counting   =      1129.09251028     -913.46182036
  entropy T*S    EENTRO =         0.00338265
  eigenvalues    EBANDS =        23.77742712
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11413989 eV

  energy without entropy =      -16.11752254  energy(sigma->0) =      -16.11526744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5821: real time    0.5833
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5867: real time    0.5974

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5566770E-06  (-0.2780905E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2036208 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.37466797
  Ewald energy   TEWEN  =      -629.42328944
  -Hartree energ DENC   =       -34.60441116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92537199
  PAW double counting   =      1129.35593970     -913.72486783
  entropy T*S    EENTRO =         0.00338260
  eigenvalues    EBANDS =        23.77636210
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11414044 eV

  energy without entropy =      -16.11752305  energy(sigma->0) =      -16.11526798


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.5871       2 -86.6797       3 -86.6797       4 -86.5871
 
 
 
 E-fermi :   6.2680     XC(G=0):  -9.2290     alpha+bet :-11.0741


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9212      2.00000
      2      -3.5775      2.00000
      3      -0.9827      2.00000
      4      -0.0732      2.00000
      5       2.1247      2.00000
      6       2.8267      2.00000
      7       3.6536      2.00000
      8       4.2572      2.00000
      9       4.8209      2.00000
     10       6.1255      1.92839
     11       8.2956     -0.00000
     12       8.8511     -0.00000
     13       9.0198     -0.00000
     14       9.1554     -0.00000
     15       9.3736     -0.00000
     16       9.8329     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8091      2.00000
      2      -3.4694      2.00000
      3      -1.3831      2.00000
      4      -0.1395      2.00000
      5       1.9973      2.00000
      6       3.0090      2.00000
      7       3.6463      2.00000
      8       4.5011      2.00000
      9       4.9861      2.00000
     10       5.7178      2.00070
     11       8.2993     -0.00000
     12       8.6729     -0.00000
     13       9.0410     -0.00000
     14       9.2461     -0.00000
     15       9.2766     -0.00000
     16       9.6630     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4750      2.00000
      2      -3.1512      2.00000
      3      -2.2716      2.00000
      4      -0.4776      2.00000
      5       1.8803      2.00000
      6       3.3952      2.00000
      7       3.8656      2.00000
      8       4.8494      2.00000
      9       5.0617      2.00000
     10       5.2866      2.00000
     11       7.5655     -0.00000
     12       7.7913     -0.00000
     13       9.0335     -0.00000
     14       9.0606     -0.00000
     15       9.5641     -0.00000
     16       9.7147     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9267      2.00000
      2      -3.2797      2.00000
      3      -2.6134      2.00000
      4      -1.1554      2.00000
      5       2.1561      2.00000
      6       3.4887      2.00000
      7       4.3464      2.00000
      8       4.3785      2.00000
      9       5.3781      2.00000
     10       5.5172      2.00000
     11       6.7984     -0.00114
     12       7.1048     -0.00000
     13       8.3429     -0.00000
     14       8.4289     -0.00000
     15       9.6030     -0.00000
     16       9.6945     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1816      2.00000
      2      -4.1816      2.00000
      3      -1.9309      2.00000
      4      -1.9309      2.00000
      5       2.7741      2.00000
      6       2.7741      2.00000
      7       4.8497      2.00000
      8       4.8497      2.00000
      9       5.1189      2.00000
     10       5.1189      2.00000
     11       6.9455     -0.00002
     12       6.9455     -0.00002
     13       7.8738     -0.00000
     14       7.8738     -0.00000
     15       9.7068     -0.00000
     16       9.7068     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8228      2.00000
      2      -3.5005      2.00000
      3      -1.3667      2.00000
      4      -0.0796      2.00000
      5       1.9595      2.00000
      6       2.9436      2.00000
      7       3.7073      2.00000
      8       4.7436      2.00000
      9       4.9174      2.00000
     10       5.8814      2.01973
     11       8.1840     -0.00000
     12       8.4737     -0.00000
     13       8.7073     -0.00000
     14       8.9426     -0.00000
     15       9.4711     -0.00000
     16       9.7172     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7116      2.00000
      2      -3.3933      2.00000
      3      -1.6221      2.00000
      4      -0.2072      2.00000
      5       1.9202      2.00000
      6       2.7554      2.00000
      7       4.1255      2.00000
      8       4.2566      2.00000
      9       5.5410      2.00000
     10       5.6346      2.00007
     11       7.3576     -0.00000
     12       8.3757     -0.00000
     13       8.8428     -0.00000
     14       9.3989     -0.00000
     15       9.4257     -0.00000
     16       9.7952     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3808      2.00000
      2      -3.0781      2.00000
      3      -2.3282      2.00000
      4      -0.5601      2.00000
      5       1.9693      2.00000
      6       2.6204      2.00000
      7       4.1467      2.00000
      8       4.5935      2.00000
      9       5.1045      2.00000
     10       5.6125      2.00004
     11       6.9116     -0.00005
     12       8.2346     -0.00000
     13       8.3338     -0.00000
     14       9.2523     -0.00000
     15       9.6499     -0.00000
     16      10.2837     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8398      2.00000
      2      -3.2432      2.00000
      3      -2.5552      2.00000
      4      -1.1665      2.00000
      5       2.2277      2.00000
      6       2.8989      2.00000
      7       3.7668      2.00000
      8       4.4917      2.00000
      9       4.7336      2.00000
     10       5.5229      2.00000
     11       6.9648     -0.00001
     12       8.0629     -0.00000
     13       8.1556     -0.00000
     14       8.8271     -0.00000
     15       9.5864     -0.00000
     16      10.0935     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1106      2.00000
      2      -4.1106      2.00000
      3      -1.8927      2.00000
      4      -1.8927      2.00000
      5       2.7703      2.00000
      6       2.7703      2.00000
      7       3.7538      2.00000
      8       3.7538      2.00000
      9       5.2075      2.00000
     10       5.2075      2.00000
     11       7.3329     -0.00000
     12       7.3329     -0.00000
     13       8.6669     -0.00000
     14       8.6669     -0.00000
     15       9.5974     -0.00000
     16       9.5974     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5374      2.00000
      2      -3.2985      2.00000
      3      -2.1420      2.00000
      4      -0.3525      2.00000
      5       1.8823      2.00000
      6       3.2828      2.00000
      7       4.0253      2.00000
      8       5.1730      2.00000
      9       5.1834      2.00000
     10       5.6532      2.00012
     11       7.3805     -0.00000
     12       7.5861     -0.00000
     13       8.1764     -0.00000
     14       8.9139     -0.00000
     15       9.1294     -0.00000
     16       9.7373     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4292      2.00000
      2      -3.1941      2.00000
      3      -2.2223      2.00000
      4      -0.4629      2.00000
      5       1.9647      2.00000
      6       2.5778      2.00000
      7       4.2025      2.00000
      8       4.8989      2.00000
      9       5.1427      2.00000
     10       5.8590      2.01378
     11       6.7668     -0.00238
     12       7.9182     -0.00000
     13       8.1477     -0.00000
     14       9.0100     -0.00000
     15       9.4242     -0.00000
     16      10.1704     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1093      2.00000
      2      -2.8881      2.00000
      3      -2.5504      2.00000
      4      -0.7697      2.00000
      5       2.0371      2.00000
      6       2.2187      2.00000
      7       3.5101      2.00000
      8       4.2743      2.00000
      9       4.8163      2.00000
     10       5.9134      2.03099
     11       6.9488     -0.00002
     12       7.6090     -0.00000
     13       8.4358     -0.00000
     14       9.3573     -0.00000
     15      10.3441     -0.00000
     16      10.7158     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5934      2.00000
      2      -3.1783      2.00000
      3      -2.4046      2.00000
      4      -1.2207      2.00000
      5       1.9319      2.00000
      6       2.5727      2.00000
      7       3.1655      2.00000
      8       3.6651      2.00000
      9       4.0577      2.00000
     10       5.1387      2.00000
     11       7.6502     -0.00000
     12       7.9784     -0.00000
     13       8.6375     -0.00000
     14       9.7204     -0.00000
     15      10.1623     -0.00000
     16      11.1387     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9200      2.00000
      2      -3.9200      2.00000
      3      -1.8074      2.00000
      4      -1.8074      2.00000
      5       2.2893      2.00000
      6       2.2893      2.00000
      7       3.2875      2.00000
      8       3.2875      2.00000
      9       4.2648      2.00000
     10       4.2648      2.00000
     11       8.1017     -0.00000
     12       8.1017     -0.00000
     13       9.0681     -0.00000
     14       9.0681     -0.00000
     15      10.7017     -0.00000
     16      10.7017     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1154      2.00000
      2      -3.2697      2.00000
      3      -2.6752      2.00000
      4      -0.8557      2.00000
      5       2.1490      2.00000
      6       3.7873      2.00000
      7       4.3400      2.00000
      8       4.6011      2.00000
      9       5.3854      2.00000
     10       6.3194      0.58051
     11       6.6009     -0.04022
     12       6.7208     -0.00622
     13       8.0866     -0.00000
     14       8.3400     -0.00000
     15       8.4440     -0.00000
     16       9.7785     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0132      2.00000
      2      -3.1926      2.00000
      3      -2.6497      2.00000
      4      -0.8781      2.00000
      5       2.2520      2.00000
      6       2.7520      2.00000
      7       4.2582      2.00000
      8       4.3835      2.00000
      9       5.0136      2.00000
     10       5.9067      2.02837
     11       6.7583     -0.00287
     12       7.7236     -0.00000
     13       7.9281     -0.00000
     14       8.3758     -0.00000
     15       9.3936     -0.00000
     16      10.0088     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7143      2.00000
      2      -3.0537      2.00000
      3      -2.5584      2.00000
      4      -1.0022      2.00000
      5       1.8439      2.00000
      6       2.5371      2.00000
      7       3.1647      2.00000
      8       3.7177      2.00000
      9       4.2983      2.00000
     10       5.4017      2.00000
     11       7.2349     -0.00000
     12       7.8011     -0.00000
     13       8.7438     -0.00000
     14       9.6137     -0.00000
     15      10.0048     -0.00000
     16      11.0496     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2487      2.00000
      2      -3.2078      2.00000
      3      -2.2377      2.00000
      4      -1.2975      2.00000
      5       1.4729      2.00000
      6       2.2675      2.00000
      7       2.9331      2.00000
      8       3.2002      2.00000
      9       3.8222      2.00000
     10       4.4742      2.00000
     11       7.0918     -0.00000
     12       8.0878     -0.00000
     13       9.3302     -0.00000
     14      10.8970     -0.00000
     15      11.1596     -0.00000
     16      11.4170     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6909      2.00000
      2      -3.6909      2.00000
      3      -1.7471      2.00000
      4      -1.7471      2.00000
      5       1.6453      2.00000
      6       1.6453      2.00000
      7       3.1868      2.00000
      8       3.1868      2.00000
      9       3.7645      2.00000
     10       3.7645      2.00000
     11       7.4366     -0.00000
     12       7.4366     -0.00000
     13      10.5342     -0.00000
     14      10.5342     -0.00000
     15      11.6491     -0.00000
     16      11.6491     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8232      2.00000
      2      -3.5896      2.00000
      3      -2.6008      2.00000
      4      -1.1399      2.00000
      5       2.3953      2.00000
      6       3.9172      2.00000
      7       4.1460      2.00000
      8       5.1794      2.00000
      9       5.2628      2.00000
     10       5.5631      2.00001
     11       6.5549     -0.06089
     12       7.4493     -0.00000
     13       7.4783     -0.00000
     14       7.9212     -0.00000
     15       8.2741     -0.00000
     16       9.7996     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7262      2.00000
      2      -3.5181      2.00000
      3      -2.5515      2.00000
      4      -1.1216      2.00000
      5       2.4866      2.00000
      6       3.0180      2.00000
      7       3.9548      2.00000
      8       3.9700      2.00000
      9       5.0907      2.00000
     10       6.1556      1.80445
     11       6.6679     -0.01602
     12       7.3557     -0.00000
     13       7.8330     -0.00000
     14       8.6513     -0.00000
     15       9.3381     -0.00000
     16       9.6765     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4469      2.00000
      2      -3.3547      2.00000
      3      -2.4157      2.00000
      4      -1.1289      2.00000
      5       1.8944      2.00000
      6       2.5886      2.00000
      7       2.9783      2.00000
      8       3.8044      2.00000
      9       3.9695      2.00000
     10       4.9687      2.00000
     11       7.2491     -0.00000
     12       8.5469     -0.00000
     13       8.6069     -0.00000
     14       9.0667     -0.00000
     15      10.5999     -0.00000
     16      10.7444     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0288      2.00000
      2      -3.3063      2.00000
      3      -2.1627      2.00000
      4      -1.3212      2.00000
      5       1.3359      2.00000
      6       1.9351      2.00000
      7       2.9817      2.00000
      8       3.2888      2.00000
      9       3.5451      2.00000
     10       4.2602      2.00000
     11       6.9142     -0.00005
     12       7.7912     -0.00000
     13      10.3515     -0.00000
     14      10.5446     -0.00000
     15      11.3948     -0.00000
     16      11.7839      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5790      2.00000
      2      -3.5790      2.00000
      3      -1.7386      2.00000
      4      -1.7386      2.00000
      5       1.4231      2.00000
      6       1.4231      2.00000
      7       2.9693      2.00000
      8       2.9693      2.00000
      9       3.8010      2.00000
     10       3.8010      2.00000
     11       7.1315     -0.00000
     12       7.1315     -0.00000
     13      11.4091     -0.00000
     14      11.4091     -0.00000
     15      11.5765     -0.00000
     16      11.5765     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8406      2.00000
      2      -3.8293      2.00000
      3      -0.9937      2.00000
      4       0.2111      2.00000
      5       2.3912      2.00000
      6       2.9167      2.00000
      7       3.4568      2.00000
      8       4.3463      2.00000
      9       4.6177      2.00000
     10       6.1442      1.85651
     11       7.8138     -0.00000
     12       8.1226     -0.00000
     13       8.7293     -0.00000
     14       9.4190     -0.00000
     15       9.8233     -0.00000
     16      10.0188     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7288      2.00000
      2      -3.7196      2.00000
      3      -1.3663      2.00000
      4       0.0430      2.00000
      5       2.2806      2.00000
      6       3.1010      2.00000
      7       3.4905      2.00000
      8       4.4932      2.00000
      9       4.8697      2.00000
     10       5.9304      2.03815
     11       7.8220     -0.00000
     12       8.2208     -0.00000
     13       8.6015     -0.00000
     14       9.1051     -0.00000
     15       9.4847     -0.00000
     16       9.9285     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3960      2.00000
      2      -3.3960      2.00000
      3      -2.2222      2.00000
      4      -0.4980      2.00000
      5       2.2516      2.00000
      6       3.5045      2.00000
      7       3.7577      2.00000
      8       4.8081      2.00000
      9       5.3121      2.00000
     10       5.3481      2.00000
     11       7.4954     -0.00000
     12       7.7865     -0.00000
     13       8.1440     -0.00000
     14       8.7125     -0.00000
     15       9.4971     -0.00000
     16       9.7333     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8504      2.00000
      2      -3.2314      2.00000
      3      -2.8284      2.00000
      4      -1.3057      2.00000
      5       2.5885      2.00000
      6       3.7742      2.00000
      7       4.2471      2.00000
      8       4.6252      2.00000
      9       5.2666      2.00000
     10       5.5991      2.00002
     11       6.7193     -0.00641
     12       7.0010     -0.00000
     13       8.1880     -0.00000
     14       8.4904     -0.00000
     15       8.8227     -0.00000
     16       9.2519     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1107      2.00000
      2      -4.1107      2.00000
      3      -2.1355      2.00000
      4      -2.1355      2.00000
      5       3.2023      2.00000
      6       3.2023      2.00000
      7       4.8234      2.00000
      8       4.8234      2.00000
      9       5.2026      2.00000
     10       5.2026      2.00000
     11       6.6855     -0.01192
     12       6.6855     -0.01192
     13       8.1075     -0.00000
     14       8.1075     -0.00000
     15       8.9132     -0.00000
     16       8.9132     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7587      2.00000
      2      -3.7072      2.00000
      3      -1.3015      2.00000
      4       0.0470      2.00000
      5       2.0932      2.00000
      6       3.0187      2.00000
      7       3.5422      2.00000
      8       4.6712      2.00000
      9       4.7406      2.00000
     10       6.3052      0.69098
     11       7.8217     -0.00000
     12       8.3125     -0.00000
     13       8.8844     -0.00000
     14       9.0132     -0.00000
     15       9.4376     -0.00000
     16       9.5194     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6478      2.00000
      2      -3.5983      2.00000
      3      -1.5737      2.00000
      4      -0.0860      2.00000
      5       2.1054      2.00000
      6       2.6825      2.00000
      7       3.8668      2.00000
      8       4.2740      2.00000
      9       5.5826      2.00001
     10       6.0129      2.07018
     11       7.4712     -0.00000
     12       7.9383     -0.00000
     13       8.7288     -0.00000
     14       9.1897     -0.00000
     15       9.4137     -0.00000
     16       9.9107     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3183      2.00000
      2      -3.2771      2.00000
      3      -2.2861      2.00000
      4      -0.5324      2.00000
      5       2.2451      2.00000
      6       2.5412      2.00000
      7       3.7824      2.00000
      8       4.9567      2.00000
      9       5.2512      2.00000
     10       5.7184      2.00071
     11       6.8681     -0.00019
     12       8.0455     -0.00000
     13       8.2855     -0.00000
     14       8.9016     -0.00000
     15       9.7081     -0.00000
     16      10.3986     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7801      2.00000
      2      -3.2027      2.00000
      3      -2.7306      2.00000
      4      -1.2562      2.00000
      5       2.5821      2.00000
      6       2.8143      2.00000
      7       4.0001      2.00000
      8       4.5257      2.00000
      9       4.7345      2.00000
     10       5.3858      2.00000
     11       6.7196     -0.00636
     12       8.0653     -0.00000
     13       8.4167     -0.00000
     14       8.6866     -0.00000
     15       9.5797     -0.00000
     16      10.1309     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0560      2.00000
      2      -4.0560      2.00000
      3      -2.0456      2.00000
      4      -2.0456      2.00000
      5       3.0101      2.00000
      6       3.0101      2.00000
      7       3.9402      2.00000
      8       3.9402      2.00000
      9       4.9251      2.00000
     10       4.9251      2.00000
     11       7.2045     -0.00000
     12       7.2045     -0.00000
     13       9.1306     -0.00000
     14       9.1306     -0.00000
     15       9.3227     -0.00000
     16       9.3227     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4884      2.00000
      2      -3.4579      2.00000
      3      -2.0499      2.00000
      4      -0.4012      2.00000
      5       1.9543      2.00000
      6       3.3451      2.00000
      7       3.9452      2.00000
      8       5.0204      2.00000
      9       5.2289      2.00000
     10       6.1801      1.66997
     11       7.4885     -0.00000
     12       7.7489     -0.00000
     13       7.7989     -0.00000
     14       8.6812     -0.00000
     15       8.9137     -0.00000
     16       9.9401     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3808      2.00000
      2      -3.3514      2.00000
      3      -2.1476      2.00000
      4      -0.4746      2.00000
      5       2.0495      2.00000
      6       2.5148      2.00000
      7       3.9586      2.00000
      8       5.0193      2.00000
      9       5.6960      2.00040
     10       5.9628      2.05294
     11       6.6752     -0.01421
     12       7.6399     -0.00000
     13       8.1210     -0.00000
     14       9.1844     -0.00000
     15       9.3585     -0.00000
     16      10.0529     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0624      2.00000
      2      -3.0375      2.00000
      3      -2.5071      2.00000
      4      -0.7385      2.00000
      5       1.8985      2.00000
      6       2.3612      2.00000
      7       3.2286      2.00000
      8       4.6111      2.00000
      9       5.1288      2.00000
     10       5.7378      2.00115
     11       6.8155     -0.00075
     12       7.9845     -0.00000
     13       8.5328     -0.00000
     14       9.4844     -0.00000
     15      10.1998     -0.00000
     16      10.4010     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5496      2.00000
      2      -3.1446      2.00000
      3      -2.5354      2.00000
      4      -1.2416      2.00000
      5       1.8666      2.00000
      6       2.6440      2.00000
      7       3.1498      2.00000
      8       3.6672      2.00000
      9       4.3206      2.00000
     10       4.8969      2.00000
     11       7.7982     -0.00000
     12       8.3813     -0.00000
     13       9.2841     -0.00000
     14       9.5942     -0.00000
     15      10.0227     -0.00000
     16      10.7749     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8813      2.00000
      2      -3.8813      2.00000
      3      -1.8993      2.00000
      4      -1.8993      2.00000
      5       2.2905      2.00000
      6       2.2905      2.00000
      7       3.4640      2.00000
      8       3.4640      2.00000
      9       4.0905      2.00000
     10       4.0905      2.00000
     11       8.5860     -0.00000
     12       8.5860     -0.00000
     13       9.1912     -0.00000
     14       9.1912     -0.00000
     15      10.6239     -0.00000
     16      10.6239     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0737      2.00000
      2      -3.2956      2.00000
      3      -2.7168      2.00000
      4      -0.9583      2.00000
      5       2.1780      2.00000
      6       3.8451      2.00000
      7       4.5192      2.00000
      8       5.0940      2.00000
      9       5.2801      2.00000
     10       6.2835      0.86926
     11       6.5814     -0.04920
     12       6.8057     -0.00096
     13       7.6634     -0.00000
     14       8.1259     -0.00000
     15       8.1804     -0.00000
     16      10.2793     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9720      2.00000
      2      -3.2033      2.00000
      3      -2.7098      2.00000
      4      -0.9585      2.00000
      5       2.2513      2.00000
      6       2.7390      2.00000
      7       4.1913      2.00000
      8       4.9246      2.00000
      9       5.2874      2.00000
     10       5.8920      2.02311
     11       6.4523     -0.02984
     12       7.3076     -0.00000
     13       8.1860     -0.00000
     14       8.4371     -0.00000
     15       9.2196     -0.00000
     16      10.2581     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6752      2.00000
      2      -3.0050      2.00000
      3      -2.6831      2.00000
      4      -1.0254      2.00000
      5       1.7357      2.00000
      6       2.4338      2.00000
      7       3.2766      2.00000
      8       3.7099      2.00000
      9       4.7837      2.00000
     10       5.2432      2.00000
     11       7.4090     -0.00000
     12       7.8606     -0.00000
     13       9.2476     -0.00000
     14       9.6282     -0.00000
     15       9.8558     -0.00000
     16      10.4752     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2134      2.00000
      2      -3.1689      2.00000
      3      -2.3401      2.00000
      4      -1.2999      2.00000
      5       1.3510      2.00000
      6       2.1819      2.00000
      7       2.8226      2.00000
      8       3.3443      2.00000
      9       3.8496      2.00000
     10       4.6170      2.00000
     11       7.7091     -0.00000
     12       8.8202     -0.00000
     13       9.4318     -0.00000
     14      10.1411     -0.00000
     15      10.7852     -0.00000
     16      11.1823     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6597      2.00000
      2      -3.6597      2.00000
      3      -1.7963      2.00000
      4      -1.7963      2.00000
      5       1.5790      2.00000
      6       1.5790      2.00000
      7       3.0163      2.00000
      8       3.0163      2.00000
      9       3.9680      2.00000
     10       3.9680      2.00000
     11       8.2252     -0.00000
     12       8.2252     -0.00000
     13      10.2716     -0.00000
     14      10.2716     -0.00000
     15      11.0803     -0.00000
     16      11.0803     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7495      2.00000
      2      -3.5431      2.00000
      3      -2.8689      2.00000
      4      -1.1213      2.00000
      5       2.5506      2.00000
      6       4.2323      2.00000
      7       4.4542      2.00000
      8       5.2446      2.00000
      9       5.2518      2.00000
     10       5.5583      2.00001
     11       6.3280      0.51672
     12       6.8808     -0.00013
     13       7.2230     -0.00000
     14       7.9710     -0.00000
     15       8.0950     -0.00000
     16      10.2250     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6536      2.00000
      2      -3.4703      2.00000
      3      -2.8097      2.00000
      4      -1.1071      2.00000
      5       2.5355      2.00000
      6       3.1607      2.00000
      7       4.0383      2.00000
      8       4.3942      2.00000
      9       4.9641      2.00000
     10       6.0442      2.06695
     11       6.7032     -0.00869
     12       6.9955     -0.00000
     13       7.8319     -0.00000
     14       8.4698     -0.00000
     15       9.1754     -0.00000
     16      10.0985     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3779      2.00000
      2      -3.3083      2.00000
      3      -2.6338      2.00000
      4      -1.1316      2.00000
      5       1.8494      2.00000
      6       2.5004      2.00000
      7       3.2779      2.00000
      8       3.5540      2.00000
      9       4.6078      2.00000
     10       4.8018      2.00000
     11       7.2634     -0.00000
     12       8.4694     -0.00000
     13       9.0834     -0.00000
     14       9.1400     -0.00000
     15       9.9266     -0.00000
     16      10.7540     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9679      2.00000
      2      -3.2698      2.00000
      3      -2.3010      2.00000
      4      -1.3574      2.00000
      5       1.2617      2.00000
      6       1.8195      2.00000
      7       2.7408      2.00000
      8       3.6175      2.00000
      9       3.6694      2.00000
     10       4.5258      2.00000
     11       7.2781     -0.00000
     12       8.3026     -0.00000
     13       9.8676     -0.00000
     14      10.4573     -0.00000
     15      10.8274     -0.00000
     16      11.1906     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5331      2.00000
      2      -3.5331      2.00000
      3      -1.8140      2.00000
      4      -1.8140      2.00000
      5       1.2980      2.00000
      6       1.2980      2.00000
      7       2.8844      2.00000
      8       2.8844      2.00000
      9       4.1277      2.00000
     10       4.1277      2.00000
     11       7.6408     -0.00000
     12       7.6408     -0.00000
     13      10.4694     -0.00000
     14      10.4694     -0.00000
     15      11.4422     -0.00000
     16      11.4422     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0052      2.00000
      2      -3.3523      2.00000
      3      -2.9486      2.00000
      4      -0.7064      2.00000
      5       2.6822      2.00000
      6       3.9044      2.00000
      7       4.2012      2.00000
      8       4.8501      2.00000
      9       5.2604      2.00000
     10       6.1976      1.55680
     11       6.3588      0.31256
     12       6.4756     -0.05728
     13       7.2752     -0.00000
     14       8.5437     -0.00000
     15       8.5584     -0.00000
     16       9.9552     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9039      2.00000
      2      -3.2560      2.00000
      3      -2.9257      2.00000
      4      -0.7543      2.00000
      5       2.5576      2.00000
      6       3.0874      2.00000
      7       4.1827      2.00000
      8       4.3376      2.00000
      9       4.8701      2.00000
     10       5.9638      2.05343
     11       6.6552     -0.01955
     12       7.2872     -0.00000
     13       8.0154     -0.00000
     14       8.1950     -0.00000
     15       9.1005     -0.00000
     16      10.3436     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6088      2.00000
      2      -3.0422      2.00000
      3      -2.8511      2.00000
      4      -0.9651      2.00000
      5       1.8305      2.00000
      6       2.9606      2.00000
      7       3.2721      2.00000
      8       3.4848      2.00000
      9       4.5873      2.00000
     10       5.3464      2.00000
     11       7.1903     -0.00000
     12       7.7730     -0.00000
     13       8.7049     -0.00000
     14       9.2902     -0.00000
     15       9.8495     -0.00000
     16      11.0744     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1524      2.00000
      2      -3.1743      2.00000
      3      -2.4545      2.00000
      4      -1.3805      2.00000
      5       1.4053      2.00000
      6       2.1500      2.00000
      7       2.9516      2.00000
      8       3.6708      2.00000
      9       4.1923      2.00000
     10       4.5192      2.00000
     11       7.2505     -0.00000
     12       7.9064     -0.00000
     13       9.1821     -0.00000
     14      10.3851     -0.00000
     15      10.8018     -0.00000
     16      11.0867     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6170      2.00000
      2      -3.6170      2.00000
      3      -1.9098      2.00000
      4      -1.9098      2.00000
      5       1.5125      2.00000
      6       1.5125      2.00000
      7       3.3400      2.00000
      8       3.3400      2.00000
      9       4.1538      2.00000
     10       4.1538      2.00000
     11       7.4749     -0.00000
     12       7.4749     -0.00000
     13       9.9970     -0.00000
     14       9.9970     -0.00000
     15      11.2022     -0.00000
     16      11.2022     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4294      2.00000
      2      -3.5851      2.00000
      3      -2.2276      2.00000
      4      -0.1222      2.00000
      5       2.4852      2.00000
      6       3.3983      2.00000
      7       3.9104      2.00000
      8       4.9511      2.00000
      9       5.1211      2.00000
     10       5.5630      2.00001
     11       7.0580     -0.00000
     12       7.4216     -0.00000
     13       7.5484     -0.00000
     14       8.6436     -0.00000
     15       9.4427     -0.00000
     16      10.0247     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3219      2.00000
      2      -3.4794      2.00000
      3      -2.2862      2.00000
      4      -0.2997      2.00000
      5       2.4914      2.00000
      6       2.7389      2.00000
      7       4.0492      2.00000
      8       4.6899      2.00000
      9       5.2374      2.00000
     10       5.8199      2.00682
     11       6.6343     -0.02649
     12       7.2888     -0.00000
     13       8.3451     -0.00000
     14       8.6926     -0.00000
     15       9.0136     -0.00000
     16      10.6631     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0043      2.00000
      2      -3.1698      2.00000
      3      -2.5483      2.00000
      4      -0.7681      2.00000
      5       2.0035      2.00000
      6       2.9271      2.00000
      7       3.4726      2.00000
      8       4.1339      2.00000
      9       5.0025      2.00000
     10       5.9856      2.06264
     11       6.7018     -0.00891
     12       7.6552     -0.00000
     13       8.2841     -0.00000
     14       8.5011     -0.00000
     15      10.2186     -0.00000
     16      10.8736     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4937      2.00000
      2      -3.1272      2.00000
      3      -2.6583      2.00000
      4      -1.3674      2.00000
      5       1.8338      2.00000
      6       3.0145      2.00000
      7       3.3691      2.00000
      8       3.6633      2.00000
      9       4.5650      2.00000
     10       5.1737      2.00000
     11       7.4848     -0.00000
     12       7.6055     -0.00000
     13       8.3618     -0.00000
     14       9.4005     -0.00000
     15       9.8937     -0.00000
     16      10.9353     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8331      2.00000
      2      -3.8331      2.00000
      3      -2.0328      2.00000
      4      -2.0328      2.00000
      5       2.2046      2.00000
      6       2.2046      2.00000
      7       3.9411      2.00000
      8       3.9411      2.00000
      9       4.3014      2.00000
     10       4.3014      2.00000
     11       7.7364     -0.00000
     12       7.7364     -0.00000
     13       8.8837     -0.00000
     14       8.8837     -0.00000
     15      10.4196     -0.00000
     16      10.4196     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7268      2.00000
      2      -3.7862      2.00000
      3      -1.4218      2.00000
      4       0.2224      2.00000
      5       2.4082      2.00000
      6       3.0478      2.00000
      7       3.6056      2.00000
      8       4.6931      2.00000
      9       4.7815      2.00000
     10       5.7385      2.00117
     11       7.4469     -0.00000
     12       8.0457     -0.00000
     13       8.5427     -0.00000
     14       8.5603     -0.00000
     15       9.9976     -0.00000
     16      10.1421     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6161      2.00000
      2      -3.6776      2.00000
      3      -1.6405      2.00000
      4      -0.0311      2.00000
      5       2.4036      2.00000
      6       2.8057      2.00000
      7       4.0594      2.00000
      8       4.2287      2.00000
      9       5.4331      2.00000
     10       5.6789      2.00025
     11       7.1660     -0.00000
     12       7.6017     -0.00000
     13       8.4194     -0.00000
     14       9.1645     -0.00000
     15       9.4669     -0.00000
     16      10.3278     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2868      2.00000
      2      -3.3579      2.00000
      3      -2.2839      2.00000
      4      -0.5985      2.00000
      5       2.3227      2.00000
      6       2.8335      2.00000
      7       4.2542      2.00000
      8       4.5789      2.00000
      9       5.2828      2.00000
     10       5.5768      2.00001
     11       6.7004     -0.00914
     12       7.8421     -0.00000
     13       8.3127     -0.00000
     14       8.5667     -0.00000
     15       9.3337     -0.00000
     16      10.3533     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7492      2.00000
      2      -3.1898      2.00000
      3      -2.7992      2.00000
      4      -1.3412      2.00000
      5       2.4827      2.00000
      6       3.3000      2.00000
      7       3.8879      2.00000
      8       4.7158      2.00000
      9       4.7835      2.00000
     10       5.6397      2.00008
     11       6.7532     -0.00320
     12       8.0446     -0.00000
     13       8.1876     -0.00000
     14       8.3189     -0.00000
     15       8.5558     -0.00000
     16       9.8806     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0273      2.00000
      2      -4.0273      2.00000
      3      -2.1267      2.00000
      4      -2.1267      2.00000
      5       3.0550      2.00000
      6       3.0550      2.00000
      7       3.9813      2.00000
      8       3.9813      2.00000
      9       5.3349      2.00000
     10       5.3349      2.00000
     11       7.2517     -0.00000
     12       7.2517     -0.00000
     13       8.3074     -0.00000
     14       8.3074     -0.00000
     15       9.0347     -0.00000
     16       9.0347     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6739      2.00000
      2      -4.2276      2.00000
      3      -0.9873      2.00000
      4       0.5358      2.00000
      5       3.0602      2.00000
      6       3.1110      2.00000
      7       3.4680      2.00000
      8       4.2591      2.00000
      9       4.3950      2.00000
     10       5.2164      2.00000
     11       7.2208     -0.00000
     12       8.0636     -0.00000
     13       8.5423     -0.00000
     14       9.4350     -0.00000
     15      10.1404     -0.00000
     16      10.3563     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5632      2.00000
      2      -4.1155      2.00000
      3      -1.3275      2.00000
      4       0.2071      2.00000
      5       2.9672      2.00000
      6       3.2233      2.00000
      7       3.6032      2.00000
      8       4.4428      2.00000
      9       4.6265      2.00000
     10       5.3851      2.00000
     11       7.1281     -0.00000
     12       8.2599     -0.00000
     13       8.4637     -0.00000
     14       8.7662     -0.00000
     15       9.7942     -0.00000
     16      10.2380     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2337      2.00000
      2      -3.7833      2.00000
      3      -2.1306      2.00000
      4      -0.6055      2.00000
      5       3.0796      2.00000
      6       3.5540      2.00000
      7       3.9402      2.00000
      8       4.6869      2.00000
      9       5.1127      2.00000
     10       5.7318      2.00099
     11       6.6931     -0.01044
     12       7.5310     -0.00000
     13       7.7398     -0.00000
     14       8.7283     -0.00000
     15       9.4697     -0.00000
     16       9.6512     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6949      2.00000
      2      -3.2939      2.00000
      3      -3.0086      2.00000
      4      -1.5682      2.00000
      5       3.5087      2.00000
      6       4.0573      2.00000
      7       4.3946      2.00000
      8       4.7786      2.00000
      9       5.4134      2.00000
     10       5.6366      2.00008
     11       6.5124     -0.07091
     12       6.7095     -0.00773
     13       7.1186     -0.00000
     14       8.4343     -0.00000
     15       8.5498     -0.00000
     16       8.8668     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9695      2.00000
      2      -3.9695      2.00000
      3      -2.4655      2.00000
      4      -2.4655      2.00000
      5       4.0921      2.00000
      6       4.0921      2.00000
      7       4.7461      2.00000
      8       4.7461      2.00000
      9       5.2838      2.00000
     10       5.2838      2.00000
     11       6.4943     -0.06788
     12       6.4943     -0.06788
     13       7.5414     -0.00000
     14       7.5414     -0.00000
     15       8.4188     -0.00000
     16       8.4188     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5920      2.00000
      2      -4.1114      2.00000
      3      -1.3167      2.00000
      4       0.3170      2.00000
      5       2.8210      2.00000
      6       3.2129      2.00000
      7       3.5621      2.00000
      8       4.3812      2.00000
      9       4.5756      2.00000
     10       5.5717      2.00001
     11       7.2516     -0.00000
     12       8.2648     -0.00000
     13       8.7267     -0.00000
     14       8.8707     -0.00000
     15       9.6348     -0.00000
     16       9.9390     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4823      2.00000
      2      -4.0001      2.00000
      3      -1.5565      2.00000
      4       0.0650      2.00000
      5       2.6767      2.00000
      6       2.9768      2.00000
      7       3.7695      2.00000
      8       4.2573      2.00000
      9       5.3132      2.00000
     10       5.7587      2.00188
     11       7.0876     -0.00000
     12       7.4980     -0.00000
     13       8.5905     -0.00000
     14       9.1266     -0.00000
     15       9.5929     -0.00000
     16      10.1022     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1564      2.00000
      2      -3.6706      2.00000
      3      -2.2073      2.00000
      4      -0.6198      2.00000
      5       2.5229      2.00000
      6       3.2332      2.00000
      7       3.6454      2.00000
      8       4.8832      2.00000
      9       5.5832      2.00001
     10       5.8587      2.01373
     11       6.5849     -0.04757
     12       7.0233     -0.00000
     13       8.2743     -0.00000
     14       8.8512     -0.00000
     15       9.2698     -0.00000
     16      10.3005     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6257      2.00000
      2      -3.2109      2.00000
      3      -2.9747      2.00000
      4      -1.5086      2.00000
      5       2.8281      2.00000
      6       3.5958      2.00000
      7       3.9359      2.00000
      8       4.5730      2.00000
      9       5.2736      2.00000
     10       5.4935      2.00000
     11       6.6617     -0.01768
     12       7.1571     -0.00000
     13       8.0058     -0.00000
     14       8.4209     -0.00000
     15       8.8052     -0.00000
     16      10.1056     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9175      2.00000
      2      -3.9175      2.00000
      3      -2.3746      2.00000
      4      -2.3746      2.00000
      5       3.4418      2.00000
      6       3.4418      2.00000
      7       4.1883      2.00000
      8       4.1883      2.00000
      9       5.1261      2.00000
     10       5.1261      2.00000
     11       7.1285     -0.00000
     12       7.1285     -0.00000
     13       7.8622     -0.00000
     14       7.8622     -0.00000
     15       9.3589     -0.00000
     16       9.3589     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3252      2.00000
      2      -3.8411      2.00000
      3      -2.0768      2.00000
      4      -0.2856      2.00000
      5       2.7793      2.00000
      6       3.5380      2.00000
      7       3.9457      2.00000
      8       4.6790      2.00000
      9       4.8634      2.00000
     10       6.0953      2.00911
     11       7.0521     -0.00000
     12       7.6327     -0.00000
     13       7.7028     -0.00000
     14       8.6624     -0.00000
     15       9.0990     -0.00000
     16       9.6978     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2189      2.00000
      2      -3.7321      2.00000
      3      -2.1576      2.00000
      4      -0.3902      2.00000
      5       2.5475      2.00000
      6       2.8612      2.00000
      7       3.7542      2.00000
      8       5.0371      2.00000
      9       5.5217      2.00000
     10       6.1153      1.96017
     11       6.4201      0.04146
     12       7.1151     -0.00000
     13       8.0570     -0.00000
     14       9.1074     -0.00000
     15       9.6011     -0.00000
     16       9.7172     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9053      2.00000
      2      -3.4111      2.00000
      3      -2.4639      2.00000
      4      -0.7697      2.00000
      5       1.9054      2.00000
      6       2.8179      2.00000
      7       3.4079      2.00000
      8       4.5407      2.00000
      9       5.5505      2.00000
     10       5.7410      2.00124
     11       6.8009     -0.00108
     12       7.2191     -0.00000
     13       8.5798     -0.00000
     14       9.3576     -0.00000
     15       9.7521     -0.00000
     16      10.2159     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4029      2.00000
      2      -3.0895      2.00000
      3      -2.8402      2.00000
      4      -1.4298      2.00000
      5       1.8510      2.00000
      6       2.9283      2.00000
      7       3.1711      2.00000
      8       3.8538      2.00000
      9       4.8227      2.00000
     10       5.3483      2.00000
     11       7.4455     -0.00000
     12       7.8851     -0.00000
     13       8.7950     -0.00000
     14       9.5099     -0.00000
     15       9.7186     -0.00000
     16      10.5607     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7562      2.00000
      2      -3.7562      2.00000
      3      -2.1876      2.00000
      4      -2.1876      2.00000
      5       2.3279      2.00000
      6       2.3279      2.00000
      7       3.4724      2.00000
      8       3.4724      2.00000
      9       4.8323      2.00000
     10       4.8323      2.00000
     11       8.0134     -0.00000
     12       8.0135     -0.00000
     13       8.8820     -0.00000
     14       8.8820     -0.00000
     15      10.4969     -0.00000
     16      10.4969     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2      -3.5200      2.00000
      3      -2.8686      2.00000
      4      -0.9544      2.00000
      5       2.9800      2.00000
      6       4.0371      2.00000
      7       4.4935      2.00000
      8       4.9750      2.00000
      9       5.0301      2.00000
     10       6.4690     -0.05125
     11       6.6369     -0.02554
     12       6.6992     -0.00935
     13       6.9635     -0.00001
     14       8.0035     -0.00000
     15       8.2571     -0.00000
     16       9.4224     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8158      2.00000
      2      -3.4140      2.00000
      3      -2.8602      2.00000
      4      -0.9603      2.00000
      5       2.8199      2.00000
      6       2.9158      2.00000
      7       4.0617      2.00000
      8       4.8593      2.00000
      9       5.4697      2.00000
     10       5.9732      2.05758
     11       6.3657      0.27226
     12       7.0442     -0.00000
     13       8.0065     -0.00000
     14       8.2143     -0.00000
     15       9.3269     -0.00000
     16       9.5316     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5259      2.00000
      2      -3.1025      2.00000
      3      -2.8940      2.00000
      4      -1.0597      2.00000
      5       1.7898      2.00000
      6       2.5033      2.00000
      7       3.3640      2.00000
      8       3.9160      2.00000
      9       4.9622      2.00000
     10       5.5328      2.00000
     11       7.3233     -0.00000
     12       7.7866     -0.00000
     13       9.1311     -0.00000
     14       9.3933     -0.00000
     15       9.8031     -0.00000
     16      10.0495     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0795      2.00000
      2      -3.1124      2.00000
      3      -2.6103      2.00000
      4      -1.4165      2.00000
      5       1.3289      2.00000
      6       2.1555      2.00000
      7       2.4859      2.00000
      8       3.5038      2.00000
      9       4.5009      2.00000
     10       5.2983      2.00000
     11       7.7776     -0.00000
     12       8.7788     -0.00000
     13       9.2966     -0.00000
     14       9.6963     -0.00000
     15      10.4540     -0.00000
     16      10.7254     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5572      2.00000
      2      -3.5572      2.00000
      3      -2.0011      2.00000
      4      -2.0011      2.00000
      5       1.5233      2.00000
      6       1.5233      2.00000
      7       2.7708      2.00000
      8       2.7708      2.00000
      9       4.8722      2.00000
     10       4.8722      2.00000
     11       8.3423     -0.00000
     12       8.3423     -0.00000
     13       9.7326     -0.00000
     14       9.7326     -0.00000
     15      10.7146     -0.00000
     16      10.7146     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5964      2.00000
      2      -3.4736      2.00000
      3      -3.2486      2.00000
      4      -1.2055      2.00000
      5       3.2456      2.00000
      6       4.4244      2.00000
      7       4.7048      2.00000
      8       5.1572      2.00000
      9       5.3230      2.00000
     10       5.5626      2.00001
     11       6.0588      2.05854
     12       6.6544     -0.01979
     13       7.0685     -0.00000
     14       7.6134     -0.00000
     15       7.9577     -0.00000
     16       9.4856     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5029      2.00000
      2      -3.3897      2.00000
      3      -3.1881      2.00000
      4      -1.1878      2.00000
      5       2.9421      2.00000
      6       3.2986      2.00000
      7       4.2702      2.00000
      8       4.3994      2.00000
      9       5.1250      2.00000
     10       5.9255      2.03600
     11       6.6825     -0.01257
     12       6.8339     -0.00047
     13       7.5618     -0.00000
     14       8.3642     -0.00000
     15       9.1036     -0.00000
     16       9.5270     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2361      2.00000
      2      -3.2315      2.00000
      3      -2.9635      2.00000
      4      -1.2073      2.00000
      5       1.9378      2.00000
      6       2.4278      2.00000
      7       2.9948      2.00000
      8       4.2544      2.00000
      9       4.5723      2.00000
     10       5.2740      2.00000
     11       7.0962     -0.00000
     12       8.6577     -0.00000
     13       8.8090     -0.00000
     14       9.5779     -0.00000
     15       9.7174     -0.00000
     16      10.1055     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8463      2.00000
      2      -3.2181      2.00000
      3      -2.5159      2.00000
      4      -1.4478      2.00000
      5       1.2515      2.00000
      6       1.7437      2.00000
      7       2.3110      2.00000
      8       3.3345      2.00000
      9       4.6650      2.00000
     10       5.2095      2.00000
     11       7.6105     -0.00000
     12       8.7533     -0.00000
     13       9.5923     -0.00000
     14       9.8469     -0.00000
     15      10.5057     -0.00000
     16      10.6175     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4488      2.00000
      2      -3.4488      2.00000
      3      -1.9505      2.00000
      4      -1.9505      2.00000
      5       1.2143      2.00000
      6       1.2143      2.00000
      7       2.5538      2.00000
      8       2.5538      2.00000
      9       4.9922      2.00000
     10       4.9922      2.00000
     11       8.2153     -0.00000
     12       8.2153     -0.00000
     13       9.5992     -0.00000
     14       9.5992     -0.00000
     15      11.0067     -0.00000
     16      11.0067     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8567      2.00000
      2      -3.5980      2.00000
      3      -2.9722      2.00000
      4      -0.8051      2.00000
      5       3.3224      2.00000
      6       4.0927      2.00000
      7       4.5917      2.00000
      8       4.8559      2.00000
      9       4.9895      2.00000
     10       5.8647      2.01516
     11       6.2878      0.83358
     12       6.4635     -0.04527
     13       6.9410     -0.00002
     14       8.2595     -0.00000
     15       8.4596     -0.00000
     16       9.9596     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7575      2.00000
      2      -3.4927      2.00000
      3      -2.9527      2.00000
      4      -0.8353      2.00000
      5       2.7054      2.00000
      6       3.4129      2.00000
      7       4.4833      2.00000
      8       4.6088      2.00000
      9       4.7666      2.00000
     10       5.9802      2.06055
     11       6.3450      0.39885
     12       6.7223     -0.00604
     13       7.9828     -0.00000
     14       8.2061     -0.00000
     15       9.4585     -0.00000
     16       9.9444     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4697      2.00000
      2      -3.1859      2.00000
      3      -2.9475      2.00000
      4      -1.0131      2.00000
      5       1.7942      2.00000
      6       2.6779      2.00000
      7       3.2938      2.00000
      8       4.4090      2.00000
      9       4.7822      2.00000
     10       5.3197      2.00000
     11       6.6820     -0.01267
     12       8.0072     -0.00000
     13       9.2161     -0.00000
     14       9.2866     -0.00000
     15       9.7060     -0.00000
     16      10.2291     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0295      2.00000
      2      -3.1229      2.00000
      3      -2.6844      2.00000
      4      -1.4578      2.00000
      5       1.3299      2.00000
      6       2.1475      2.00000
      7       2.5464      2.00000
      8       3.7690      2.00000
      9       4.8332      2.00000
     10       5.1427      2.00000
     11       7.2000     -0.00000
     12       8.3722     -0.00000
     13       9.4744     -0.00000
     14       9.6986     -0.00000
     15      10.0591     -0.00000
     16      10.7855     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5247      2.00000
      2      -3.5247      2.00000
      3      -2.0743      2.00000
      4      -2.0743      2.00000
      5       1.4725      2.00000
      6       1.4725      2.00000
      7       2.9562      2.00000
      8       2.9562      2.00000
      9       5.0584      2.00000
     10       5.0584      2.00000
     11       7.7767     -0.00000
     12       7.7767     -0.00000
     13       9.5677     -0.00000
     14       9.5677     -0.00000
     15      10.6668     -0.00000
     16      10.6668     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2741      2.00000
      2      -3.9318      2.00000
      3      -2.1737      2.00000
      4      -0.1169      2.00000
      5       3.1703      2.00000
      6       3.5879      2.00000
      7       4.0763      2.00000
      8       4.6175      2.00000
      9       4.8893      2.00000
     10       5.3934      2.00000
     11       6.5357     -0.06750
     12       7.4962     -0.00000
     13       7.5714     -0.00000
     14       8.6493     -0.00000
     15       9.4018     -0.00000
     16      10.3304     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1682      2.00000
      2      -3.8231      2.00000
      3      -2.2335      2.00000
      4      -0.2802      2.00000
      5       2.5262      2.00000
      6       3.3675      2.00000
      7       4.0478      2.00000
      8       4.8106      2.00000
      9       5.0033      2.00000
     10       5.9347      2.04006
     11       6.3777      0.20870
     12       6.6728     -0.01477
     13       8.2366     -0.00000
     14       9.0116     -0.00000
     15       9.3209     -0.00000
     16      10.4186     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8556      2.00000
      2      -3.5034      2.00000
      3      -2.4857      2.00000
      4      -0.7804      2.00000
      5       1.9054      2.00000
      6       3.0575      2.00000
      7       4.0829      2.00000
      8       4.2366      2.00000
      9       5.1077      2.00000
     10       5.8721      2.01707
     11       6.3302      0.50061
     12       7.3223     -0.00000
     13       8.5102     -0.00000
     14       8.8732     -0.00000
     15       9.9936     -0.00000
     16      10.2757     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3560      2.00000
      2      -3.1125      2.00000
      3      -2.8850      2.00000
      4      -1.5037      2.00000
      5       1.7956      2.00000
      6       3.0616      2.00000
      7       3.2851      2.00000
      8       4.2815      2.00000
      9       4.9862      2.00000
     10       5.2949      2.00000
     11       6.7764     -0.00192
     12       7.8612     -0.00000
     13       8.4326     -0.00000
     14       9.3925     -0.00000
     15       9.6385     -0.00000
     16      10.4034     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7178      2.00000
      2      -3.7178      2.00000
      3      -2.2726      2.00000
      4      -2.2726      2.00000
      5       2.2368      2.00000
      6       2.2368      2.00000
      7       3.8179      2.00000
      8       3.8179      2.00000
      9       5.0370      2.00000
     10       5.0370      2.00000
     11       7.3267     -0.00000
     12       7.3267     -0.00000
     13       9.0299     -0.00000
     14       9.0299     -0.00000
     15      10.0797     -0.00000
     16      10.0797     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5642      2.00000
      2      -4.1642      2.00000
      3      -1.3809      2.00000
      4       0.4150      2.00000
      5       3.0902      2.00000
      6       3.2403      2.00000
      7       3.6490      2.00000
      8       4.3431      2.00000
      9       4.7714      2.00000
     10       5.0318      2.00000
     11       6.9229     -0.00004
     12       8.2713     -0.00000
     13       8.3093     -0.00000
     14       8.6537     -0.00000
     15       9.9653     -0.00000
     16      10.2730     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4545      2.00000
      2      -4.0530      2.00000
      3      -1.5938      2.00000
      4       0.0934      2.00000
      5       2.6732      2.00000
      6       3.4420      2.00000
      7       3.9493      2.00000
      8       4.0985      2.00000
      9       5.0844      2.00000
     10       5.5449      2.00000
     11       6.8097     -0.00087
     12       7.3300     -0.00000
     13       8.4693     -0.00000
     14       9.2206     -0.00000
     15       9.5780     -0.00000
     16      10.2209     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1290      2.00000
      2      -3.7238      2.00000
      3      -2.2047      2.00000
      4      -0.6581      2.00000
      5       2.4430      2.00000
      6       3.7300      2.00000
      7       3.9903      2.00000
      8       4.6141      2.00000
      9       5.2559      2.00000
     10       5.7247      2.00084
     11       6.6063     -0.03783
     12       6.8410     -0.00039
     13       8.5335     -0.00000
     14       8.6379     -0.00000
     15       9.1191     -0.00000
     16      10.3190     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5993      2.00000
      2      -3.2464      2.00000
      3      -2.9721      2.00000
      4      -1.5604      2.00000
      5       2.6862      2.00000
      6       4.1460      2.00000
      7       4.1563      2.00000
      8       4.4449      2.00000
      9       5.1933      2.00000
     10       5.5889      2.00002
     11       6.3714      0.24126
     12       7.2085     -0.00000
     13       7.7482     -0.00000
     14       8.4811     -0.00000
     15       8.6494     -0.00000
     16       9.7988     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8938      2.00000
      2      -3.8938      2.00000
      3      -2.4262      2.00000
      4      -2.4262      2.00000
      5       3.3233      2.00000
      6       3.3233      2.00000
      7       4.5650      2.00000
      8       4.5650      2.00000
      9       5.2896      2.00000
     10       5.2896      2.00000
     11       6.6874     -0.01153
     12       6.6874     -0.01153
     13       8.0135     -0.00000
     14       8.0135     -0.00000
     15       9.0406     -0.00000
     16       9.0406     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.873 -67.484   0.029  -0.018  -0.000   0.046  -0.030  -0.000
-67.484 116.641  -0.047   0.031   0.000  -0.076   0.049   0.000
  0.029  -0.047   9.203   0.001  -0.000  14.656   0.002  -0.000
 -0.018   0.031   0.001   9.206  -0.000   0.002  14.661  -0.000
 -0.000   0.000  -0.000  -0.000   9.204  -0.000  -0.000  14.658
  0.046  -0.076  14.656   0.002  -0.000  23.350   0.003  -0.000
 -0.030   0.049   0.002  14.661  -0.000   0.003  23.358  -0.000
 -0.000   0.000  -0.000  -0.000  14.658  -0.000  -0.000  23.353
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.009  -0.092   0.066   0.000   0.013  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.045  -0.031   0.000  -0.012   0.008   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.092   0.045   2.632  -0.078   0.000  -0.637   0.016   0.000   0.000  -0.001  -0.033   0.000  -0.006
  0.066  -0.031  -0.078   2.517   0.000   0.016  -0.628   0.000   0.000   0.057  -0.121   0.000   0.008
  0.000   0.000   0.000  -0.000   2.679   0.000   0.000  -0.681   0.104   0.000   0.000   0.013   0.000
  0.013  -0.012  -0.637   0.016  -0.000   0.186  -0.003  -0.000   0.000   0.001   0.007   0.000   0.002
 -0.010   0.008   0.016  -0.628   0.000  -0.003   0.184   0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.681   0.000  -0.000   0.204  -0.026   0.000  -0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.104   0.000  -0.000  -0.026   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.001   0.057   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.033  -0.121   0.000   0.007   0.030  -0.000   0.000  -0.003   0.014   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.013   0.000  -0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.008   0.000   0.002  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.37467    -7.37467    -7.37467
  Ewald    -185.93011  -205.48310  -238.01027     0.00000    -1.55709    -0.00000
  Hartree    22.13921    16.05050    -3.58472    -0.00000     0.25313    -0.00000
  E(xc)     -79.75472   -79.82545   -80.04065     0.00000     0.00290     0.00000
  Local    -144.42084  -120.52579   -68.07842    -0.00000     0.30910    -0.00000
  n-local   331.13294   331.19630   331.55688     0.39512     0.20286    -0.57835
  augment   -68.48194   -68.84065   -68.88337    -0.00000    -0.19587     0.00000
  Kinetic   132.43779   135.00206   134.28329     0.75273     0.97288    -0.37527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25234     0.19921    -0.13192     0.00000    -0.01209     0.00000
  in kB      -3.12660     2.46830    -1.63455     0.00000    -0.14977     0.00000
  external pressure =       -0.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.31
      direct lattice vectors                 reciprocal lattice vectors
     4.435243999  0.000000000  0.000000000     0.225466739  0.000000000  0.000000000
     0.000000000  4.510125343 -0.143711954     0.000000000  0.220506430 -0.038190008
     0.000000000  1.113409105  6.428746091     0.000000000  0.004929330  0.154697607

  length of vectors
     4.435243999  4.512414402  6.524450639     0.225466739  0.223789103  0.154776122


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.499E-13 0.853E+01 -.236E+02   -.227E-15 -.124E+02 0.262E+02   -.278E-16 0.392E+01 -.261E+01   -.408E-14 -.129E-03 0.273E-03
   -.404E-13 -.477E+01 -.269E+02   0.242E-14 0.799E+01 0.318E+02   0.000E+00 -.316E+01 -.484E+01   0.214E-14 0.542E-04 0.208E-03
   -.534E-13 0.477E+01 0.269E+02   -.177E-14 -.799E+01 -.318E+02   0.000E+00 0.316E+01 0.484E+01   -.242E-14 -.542E-04 -.208E-03
   -.343E-13 -.853E+01 0.236E+02   0.175E-15 0.124E+02 -.262E+02   0.278E-16 -.392E+01 0.261E+01   0.355E-14 0.129E-03 -.273E-03
 -----------------------------------------------------------------------------------------------
   -.178E-12 0.309E-05 0.195E-04   0.599E-15 0.000E+00 -.711E-14   0.000E+00 0.000E+00 0.000E+00   -.814E-15 0.238E-10 -.296E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32643      3.75558      4.26634         0.000000      0.031158     -0.033498
      1.10881      1.16223      4.86484         0.000000      0.061588      0.034472
      3.32643      4.46131      1.42019         0.000000     -0.061588     -0.034472
      1.10881      1.86795      2.01870         0.000000     -0.031158      0.033498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11414044 eV

  energy  without entropy=      -16.11752305  energy(sigma->0) =      -16.11526798
 
 d Force = 0.7895171E-03[ 0.726E-03, 0.853E-03]  d Energy = 0.6475104E-03 0.142E-03
 d Force =-0.3970175E+00[-0.399E+00,-0.395E+00]  d Ewald  =-0.5598429E+00 0.163E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.2338: real time    4.2976


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0075
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8796: real time    0.8909
       DOS:  cpu time    0.0013: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8945: real time    0.9106

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1312141E-02  (-0.2100499E-01)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2043631 magnetization 

 Broyden mixing:
  rms(total) = 0.16607E-01    rms(broyden)= 0.16606E-01
  rms(prec ) = 0.29772E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.36430576
  Ewald energy   TEWEN  =      -628.30206456
  -Hartree energ DENC   =       -35.28168167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90893195
  PAW double counting   =      1129.45372747     -913.82255639
  entropy T*S    EENTRO =         0.00338244
  eigenvalues    EBANDS =        23.30419484
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11545203 eV

  energy without entropy =      -16.11883447  energy(sigma->0) =      -16.11657951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0130
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9687: real time    0.9749
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9828: real time    0.9997

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.6262165E-04  (-0.6547590E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2046389 magnetization 

 Broyden mixing:
  rms(total) = 0.96569E-02    rms(broyden)= 0.96568E-02
  rms(prec ) = 0.18445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  1.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.36430576
  Ewald energy   TEWEN  =      -628.30206456
  -Hartree energ DENC   =       -35.32228808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91201344
  PAW double counting   =      1132.97225293     -917.34271253
  entropy T*S    EENTRO =         0.00339321
  eigenvalues    EBANDS =        23.34944003
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11551465 eV

  energy without entropy =      -16.11890786  energy(sigma->0) =      -16.11664572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9181: real time    0.9199
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9321: real time    0.9433

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2897859E-03  (-0.4653831E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2036336 magnetization 

 Broyden mixing:
  rms(total) = 0.27290E-02    rms(broyden)= 0.27290E-02
  rms(prec ) = 0.51352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6873
  0.9695  2.4051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.36430576
  Ewald energy   TEWEN  =      -628.30206456
  -Hartree energ DENC   =       -35.37209060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91645458
  PAW double counting   =      1131.93366205     -916.30607582
  entropy T*S    EENTRO =         0.00339852
  eigenvalues    EBANDS =        23.40592233
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11522486 eV

  energy without entropy =      -16.11862338  energy(sigma->0) =      -16.11635770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0349
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9740: real time    0.9748
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9878: real time    1.0215

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.8243234E-05  (-0.7733638E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2032672 magnetization 

 Broyden mixing:
  rms(total) = 0.10889E-02    rms(broyden)= 0.10889E-02
  rms(prec ) = 0.14574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5060
  2.3988  1.0596  1.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.36430576
  Ewald energy   TEWEN  =      -628.30206456
  -Hartree energ DENC   =       -35.38813630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91796298
  PAW double counting   =      1131.98050350     -916.35289984
  entropy T*S    EENTRO =         0.00339954
  eigenvalues    EBANDS =        23.42346622
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11521662 eV

  energy without entropy =      -16.11861616  energy(sigma->0) =      -16.11634980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5869: real time    0.5884
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5917: real time    0.6024

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1584578E-05  (-0.3898883E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2032672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.36430576
  Ewald energy   TEWEN  =      -628.30206456
  -Hartree energ DENC   =       -35.38714012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91784218
  PAW double counting   =      1132.52853004     -916.90026830
  entropy T*S    EENTRO =         0.00339953
  eigenvalues    EBANDS =        23.42168960
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11521820 eV

  energy without entropy =      -16.11861773  energy(sigma->0) =      -16.11635138


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6029       2 -86.6904       3 -86.6904       4 -86.6029
 
 
 
 E-fermi :   6.2579     XC(G=0):  -9.2184     alpha+bet :-11.0586


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9463      2.00000
      2      -3.5924      2.00000
      3      -1.0071      2.00000
      4      -0.0886      2.00000
      5       2.1200      2.00000
      6       2.8002      2.00000
      7       3.6488      2.00000
      8       4.2657      2.00000
      9       4.8022      2.00000
     10       6.0916      1.99545
     11       8.2635     -0.00000
     12       8.7880     -0.00000
     13       9.0051     -0.00000
     14       9.1581     -0.00000
     15       9.3540     -0.00000
     16       9.8104     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8342      2.00000
      2      -3.4843      2.00000
      3      -1.4076      2.00000
      4      -0.1546      2.00000
      5       1.9926      2.00000
      6       2.9819      2.00000
      7       3.6318      2.00000
      8       4.5122      2.00000
      9       4.9765      2.00000
     10       5.6877      2.00042
     11       8.2558     -0.00000
     12       8.6277     -0.00000
     13       9.0328     -0.00000
     14       9.2201     -0.00000
     15       9.2631     -0.00000
     16       9.6616     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5001      2.00000
      2      -3.1660      2.00000
      3      -2.2961      2.00000
      4      -0.4916      2.00000
      5       1.8727      2.00000
      6       3.3699      2.00000
      7       3.8420      2.00000
      8       4.8210      2.00000
      9       5.0746      2.00000
     10       5.2814      2.00000
     11       7.5339     -0.00000
     12       7.7685     -0.00000
     13       9.0455     -0.00000
     14       9.0514     -0.00000
     15       9.5508     -0.00000
     16       9.7110     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9518      2.00000
      2      -3.3046      2.00000
      3      -2.6278      2.00000
      4      -1.1689      2.00000
      5       2.1456      2.00000
      6       3.4771      2.00000
      7       4.3075      2.00000
      8       4.3502      2.00000
      9       5.3565      2.00000
     10       5.5070      2.00000
     11       6.7989     -0.00088
     12       7.1053     -0.00000
     13       8.3781     -0.00000
     14       8.4652     -0.00000
     15       9.5710     -0.00000
     16       9.6597     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2067      2.00000
      2      -4.2067      2.00000
      3      -1.9448      2.00000
      4      -1.9448      2.00000
      5       2.7626      2.00000
      6       2.7626      2.00000
      7       4.8149      2.00000
      8       4.8149      2.00000
      9       5.0865      2.00000
     10       5.0865      2.00000
     11       6.9628     -0.00001
     12       6.9628     -0.00001
     13       7.9165     -0.00000
     14       7.9165     -0.00000
     15       9.6718     -0.00000
     16       9.6718     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8483      2.00000
      2      -3.5155      2.00000
      3      -1.3931      2.00000
      4      -0.0857      2.00000
      5       1.9548      2.00000
      6       2.9166      2.00000
      7       3.6953      2.00000
      8       4.7459      2.00000
      9       4.8980      2.00000
     10       5.8426      2.01239
     11       8.1588     -0.00000
     12       8.4285     -0.00000
     13       8.6807     -0.00000
     14       8.9298     -0.00000
     15       9.4681     -0.00000
     16       9.7121     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7371      2.00000
      2      -3.4082      2.00000
      3      -1.6480      2.00000
      4      -0.2156      2.00000
      5       1.9129      2.00000
      6       2.7351      2.00000
      7       4.1123      2.00000
      8       4.2455      2.00000
      9       5.5131      2.00000
     10       5.6205      2.00006
     11       7.3246     -0.00000
     12       8.3420     -0.00000
     13       8.8500     -0.00000
     14       9.3923     -0.00000
     15       9.4063     -0.00000
     16       9.7863     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4063      2.00000
      2      -3.0929      2.00000
      3      -2.3534      2.00000
      4      -0.5711      2.00000
      5       1.9599      2.00000
      6       2.5971      2.00000
      7       4.1501      2.00000
      8       4.5776      2.00000
      9       5.0662      2.00000
     10       5.5846      2.00002
     11       6.9126     -0.00004
     12       8.2652     -0.00000
     13       8.3031     -0.00000
     14       9.2245     -0.00000
     15       9.6333     -0.00000
     16      10.2840     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8653      2.00000
      2      -3.2684      2.00000
      3      -2.5695      2.00000
      4      -1.1790      2.00000
      5       2.2137      2.00000
      6       2.8782      2.00000
      7       3.7421      2.00000
      8       4.4883      2.00000
      9       4.7168      2.00000
     10       5.4934      2.00000
     11       6.9738     -0.00001
     12       8.0473     -0.00000
     13       8.1780     -0.00000
     14       8.8091     -0.00000
     15       9.5648     -0.00000
     16      10.1082     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1360      2.00000
      2      -4.1360      2.00000
      3      -1.9063      2.00000
      4      -1.9063      2.00000
      5       2.7549      2.00000
      6       2.7549      2.00000
      7       3.7255      2.00000
      8       3.7255      2.00000
      9       5.2064      2.00000
     10       5.2064      2.00000
     11       7.3163     -0.00000
     12       7.3163     -0.00000
     13       8.6878     -0.00000
     14       8.6878     -0.00000
     15       9.5824     -0.00000
     16       9.5824     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5640      2.00000
      2      -3.3151      2.00000
      3      -2.1670      2.00000
      4      -0.3420      2.00000
      5       1.8649      2.00000
      6       3.2544      2.00000
      7       4.0049      2.00000
      8       5.1399      2.00000
      9       5.1501      2.00000
     10       5.6506      2.00015
     11       7.3501     -0.00000
     12       7.5620     -0.00000
     13       8.1596     -0.00000
     14       8.9095     -0.00000
     15       9.1407     -0.00000
     16       9.7587     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4559      2.00000
      2      -3.2106      2.00000
      3      -2.2475      2.00000
      4      -0.4565      2.00000
      5       1.9472      2.00000
      6       2.5557      2.00000
      7       4.1890      2.00000
      8       4.8710      2.00000
      9       5.1083      2.00000
     10       5.8299      2.00990
     11       6.7521     -0.00264
     12       7.9169     -0.00000
     13       8.1538     -0.00000
     14       8.9918     -0.00000
     15       9.4267     -0.00000
     16      10.1616     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1359      2.00000
      2      -2.9041      2.00000
      3      -2.5758      2.00000
      4      -0.7718      2.00000
      5       2.0164      2.00000
      6       2.2007      2.00000
      7       3.5044      2.00000
      8       4.2523      2.00000
      9       4.7846      2.00000
     10       5.8904      2.02605
     11       6.9464     -0.00001
     12       7.5939     -0.00000
     13       8.4485     -0.00000
     14       9.3535     -0.00000
     15      10.3295     -0.00000
     16      10.6971     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6199      2.00000
      2      -3.2043      2.00000
      3      -2.4194      2.00000
      4      -1.2294      2.00000
      5       1.9059      2.00000
      6       2.5600      2.00000
      7       3.1375      2.00000
      8       3.6729      2.00000
      9       4.0347      2.00000
     10       5.1359      2.00000
     11       7.6260     -0.00000
     12       7.9587     -0.00000
     13       8.6385     -0.00000
     14       9.7176     -0.00000
     15      10.1475     -0.00000
     16      11.1458     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9464      2.00000
      2      -3.9464      2.00000
      3      -1.8201      2.00000
      4      -1.8201      2.00000
      5       2.2629      2.00000
      6       2.2629      2.00000
      7       3.2757      2.00000
      8       3.2757      2.00000
      9       4.2645      2.00000
     10       4.2645      2.00000
     11       8.0802     -0.00000
     12       8.0802     -0.00000
     13       9.0490     -0.00000
     14       9.0490     -0.00000
     15      10.7199     -0.00000
     16      10.7199     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1444      2.00000
      2      -3.2958      2.00000
      3      -2.6898      2.00000
      4      -0.8346      2.00000
      5       2.1141      2.00000
      6       3.7562      2.00000
      7       4.3081      2.00000
      8       4.5774      2.00000
      9       5.3535      2.00000
     10       6.2901      0.73165
     11       6.5915     -0.03994
     12       6.7047     -0.00700
     13       8.0723     -0.00000
     14       8.3609     -0.00000
     15       8.4532     -0.00000
     16       9.8222     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0421      2.00000
      2      -3.2189      2.00000
      3      -2.6646      2.00000
      4      -0.8599      2.00000
      5       2.2169      2.00000
      6       2.7254      2.00000
      7       4.2220      2.00000
      8       4.3668      2.00000
      9       4.9962      2.00000
     10       5.8787      2.02204
     11       6.7552     -0.00246
     12       7.7256     -0.00000
     13       7.8993     -0.00000
     14       8.3767     -0.00000
     15       9.4099     -0.00000
     16      10.0211     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7430      2.00000
      2      -3.0803      2.00000
      3      -2.5740      2.00000
      4      -0.9930      2.00000
      5       1.8199      2.00000
      6       2.5016      2.00000
      7       3.1437      2.00000
      8       3.7122      2.00000
      9       4.2734      2.00000
     10       5.3969      2.00000
     11       7.2248     -0.00000
     12       7.7810     -0.00000
     13       8.7511     -0.00000
     14       9.5983     -0.00000
     15      10.0003     -0.00000
     16      11.0360     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2771      2.00000
      2      -3.2344      2.00000
      3      -2.2540      2.00000
      4      -1.3002      2.00000
      5       1.4488      2.00000
      6       2.2416      2.00000
      7       2.9358      2.00000
      8       3.1746      2.00000
      9       3.8237      2.00000
     10       4.4474      2.00000
     11       7.0834     -0.00000
     12       8.0850     -0.00000
     13       9.3098     -0.00000
     14      10.8891     -0.00000
     15      11.1566     -0.00000
     16      11.4009     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7186      2.00000
      2      -3.7186      2.00000
      3      -1.7592      2.00000
      4      -1.7592      2.00000
      5       1.6213      2.00000
      6       1.6213      2.00000
      7       3.2032      2.00000
      8       3.2032      2.00000
      9       3.7268      2.00000
     10       3.7268      2.00000
     11       7.4289     -0.00000
     12       7.4289     -0.00000
     13      10.5151     -0.00000
     14      10.5151     -0.00000
     15      11.6490     -0.00000
     16      11.6490     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8547      2.00000
      2      -3.6147      2.00000
      3      -2.6164      2.00000
      4      -1.1139      2.00000
      5       2.3472      2.00000
      6       3.8991      2.00000
      7       4.1122      2.00000
      8       5.1502      2.00000
      9       5.2283      2.00000
     10       5.5368      2.00000
     11       6.5386     -0.06330
     12       7.4503     -0.00000
     13       7.4549     -0.00000
     14       7.9489     -0.00000
     15       8.2831     -0.00000
     16       9.8521     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7577      2.00000
      2      -3.5430      2.00000
      3      -2.5676      2.00000
      4      -1.0979      2.00000
      5       2.4376      2.00000
      6       2.9869      2.00000
      7       3.9374      2.00000
      8       3.9445      2.00000
      9       5.0759      2.00000
     10       6.1505      1.77984
     11       6.6473     -0.01892
     12       7.3315     -0.00000
     13       7.8262     -0.00000
     14       8.6486     -0.00000
     15       9.3444     -0.00000
     16       9.7120     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4780      2.00000
      2      -3.3795      2.00000
      3      -2.4331      2.00000
      4      -1.1135      2.00000
      5       1.8658      2.00000
      6       2.5449      2.00000
      7       2.9534      2.00000
      8       3.7963      2.00000
      9       3.9611      2.00000
     10       4.9639      2.00000
     11       7.2383     -0.00000
     12       8.5221     -0.00000
     13       8.6196     -0.00000
     14       9.0450     -0.00000
     15      10.5900     -0.00000
     16      10.7427     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0589      2.00000
      2      -3.3322      2.00000
      3      -2.1800      2.00000
      4      -1.3204      2.00000
      5       1.3108      2.00000
      6       1.9130      2.00000
      7       2.9877      2.00000
      8       3.2431      2.00000
      9       3.5672      2.00000
     10       4.2185      2.00000
     11       6.9090     -0.00004
     12       7.7951     -0.00000
     13      10.3300     -0.00000
     14      10.5352     -0.00000
     15      11.3800     -0.00000
     16      11.7758      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6074      2.00000
      2      -3.6074      2.00000
      3      -1.7505      2.00000
      4      -1.7505      2.00000
      5       1.4009      2.00000
      6       1.4009      2.00000
      7       2.9882      2.00000
      8       2.9882      2.00000
      9       3.7541      2.00000
     10       3.7541      2.00000
     11       7.1308     -0.00000
     12       7.1308     -0.00000
     13      11.4070     -0.00000
     14      11.4070     -0.00000
     15      11.5585     -0.00000
     16      11.5585     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8675      2.00000
      2      -3.8405      2.00000
      3      -1.0150      2.00000
      4       0.1902      2.00000
      5       2.3830      2.00000
      6       2.8883      2.00000
      7       3.4551      2.00000
      8       4.3356      2.00000
      9       4.6021      2.00000
     10       6.1304      1.87252
     11       7.8019     -0.00000
     12       8.0921     -0.00000
     13       8.6893     -0.00000
     14       9.4075     -0.00000
     15       9.8094     -0.00000
     16       9.9870     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7557      2.00000
      2      -3.7309      2.00000
      3      -1.3892      2.00000
      4       0.0251      2.00000
      5       2.2716      2.00000
      6       3.0720      2.00000
      7       3.4817      2.00000
      8       4.4876      2.00000
      9       4.8565      2.00000
     10       5.9135      2.03518
     11       7.8056     -0.00000
     12       8.1922     -0.00000
     13       8.5682     -0.00000
     14       9.0945     -0.00000
     15       9.4652     -0.00000
     16       9.9299     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4229      2.00000
      2      -3.4073      2.00000
      3      -2.2469      2.00000
      4      -0.5116      2.00000
      5       2.2392      2.00000
      6       3.4747      2.00000
      7       3.7424      2.00000
      8       4.8088      2.00000
      9       5.3034      2.00000
     10       5.3175      2.00000
     11       7.4700     -0.00000
     12       7.7680     -0.00000
     13       8.1330     -0.00000
     14       8.7189     -0.00000
     15       9.4873     -0.00000
     16       9.7478     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8771      2.00000
      2      -3.2567      2.00000
      3      -2.8402      2.00000
      4      -1.3174      2.00000
      5       2.5740      2.00000
      6       3.7534      2.00000
      7       4.2258      2.00000
      8       4.6021      2.00000
      9       5.2485      2.00000
     10       5.5649      2.00001
     11       6.7178     -0.00542
     12       6.9976     -0.00000
     13       8.2113     -0.00000
     14       8.4772     -0.00000
     15       8.8360     -0.00000
     16       9.2492     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1372      2.00000
      2      -4.1372      2.00000
      3      -2.1467      2.00000
      4      -2.1467      2.00000
      5       3.1870      2.00000
      6       3.1870      2.00000
      7       4.8011      2.00000
      8       4.8011      2.00000
      9       5.1618      2.00000
     10       5.1618      2.00000
     11       6.6971     -0.00808
     12       6.6971     -0.00808
     13       8.1229     -0.00000
     14       8.1229     -0.00000
     15       8.9091     -0.00000
     16       8.9091     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7841      2.00000
      2      -3.7235      2.00000
      3      -1.3259      2.00000
      4       0.0386      2.00000
      5       2.0925      2.00000
      6       2.9918      2.00000
      7       3.5339      2.00000
      8       4.6651      2.00000
      9       4.7202      2.00000
     10       6.2833      0.78718
     11       7.7849     -0.00000
     12       8.2702     -0.00000
     13       8.8466     -0.00000
     14       8.9801     -0.00000
     15       9.4266     -0.00000
     16       9.5228     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6733      2.00000
      2      -3.6146      2.00000
      3      -1.5978      2.00000
      4      -0.0973      2.00000
      5       2.1020      2.00000
      6       2.6647      2.00000
      7       3.8673      2.00000
      8       4.2475      2.00000
      9       5.5632      2.00001
     10       5.9966      2.06906
     11       7.4384     -0.00000
     12       7.9026     -0.00000
     13       8.7221     -0.00000
     14       9.1710     -0.00000
     15       9.3812     -0.00000
     16       9.9074     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3437      2.00000
      2      -3.2933      2.00000
      3      -2.3102      2.00000
      4      -0.5466      2.00000
      5       2.2411      2.00000
      6       2.5179      2.00000
      7       3.7908      2.00000
      8       4.9298      2.00000
      9       5.2344      2.00000
     10       5.6779      2.00032
     11       6.8703     -0.00013
     12       8.0548     -0.00000
     13       8.2626     -0.00000
     14       8.8673     -0.00000
     15       9.6768     -0.00000
     16      10.4128     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8053      2.00000
      2      -3.2270      2.00000
      3      -2.7470      2.00000
      4      -1.2713      2.00000
      5       2.5734      2.00000
      6       2.7924      2.00000
      7       4.0037      2.00000
      8       4.5135      2.00000
      9       4.7027      2.00000
     10       5.3680      2.00000
     11       6.7240     -0.00477
     12       8.0416     -0.00000
     13       8.4292     -0.00000
     14       8.6576     -0.00000
     15       9.5484     -0.00000
     16      10.1425     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0811      2.00000
      2      -4.0810      2.00000
      3      -2.0612      2.00000
      4      -2.0612      2.00000
      5       2.9975      2.00000
      6       2.9975      2.00000
      7       3.9152      2.00000
      8       3.9152      2.00000
      9       4.9271      2.00000
     10       4.9271      2.00000
     11       7.1898     -0.00000
     12       7.1898     -0.00000
     13       9.1066     -0.00000
     14       9.1066     -0.00000
     15       9.3285     -0.00000
     16       9.3285     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5131      2.00000
      2      -3.4807      2.00000
      3      -2.0757      2.00000
      4      -0.3911      2.00000
      5       1.9534      2.00000
      6       3.3187      2.00000
      7       3.9271      2.00000
      8       4.9929      2.00000
      9       5.2132      2.00000
     10       6.1466      1.79922
     11       7.4550     -0.00000
     12       7.7103     -0.00000
     13       7.7685     -0.00000
     14       8.6704     -0.00000
     15       8.9325     -0.00000
     16       9.9389     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4055      2.00000
      2      -3.3739      2.00000
      3      -2.1728      2.00000
      4      -0.4698      2.00000
      5       2.0482      2.00000
      6       2.4956      2.00000
      7       3.9452      2.00000
      8       4.9922      2.00000
      9       5.6625      2.00021
     10       5.9288      2.04192
     11       6.6679     -0.01357
     12       7.6154     -0.00000
     13       8.1198     -0.00000
     14       9.1544     -0.00000
     15       9.3358     -0.00000
     16      10.0535     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0870      2.00000
      2      -3.0596      2.00000
      3      -2.5314      2.00000
      4      -0.7454      2.00000
      5       1.8807      2.00000
      6       2.3592      2.00000
      7       3.2251      2.00000
      8       4.5768      2.00000
      9       5.1149      2.00000
     10       5.7278      2.00115
     11       6.8050     -0.00076
     12       7.9380     -0.00000
     13       8.5398     -0.00000
     14       9.4398     -0.00000
     15      10.2141     -0.00000
     16      10.3751     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5742      2.00000
      2      -3.1685      2.00000
      3      -2.5569      2.00000
      4      -1.2570      2.00000
      5       1.8436      2.00000
      6       2.6388      2.00000
      7       3.1527      2.00000
      8       3.6443      2.00000
      9       4.3213      2.00000
     10       4.8967      2.00000
     11       7.7711     -0.00000
     12       8.3345     -0.00000
     13       9.2482     -0.00000
     14       9.5886     -0.00000
     15      10.0061     -0.00000
     16      10.7723     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9056      2.00000
      2      -3.9056      2.00000
      3      -1.9188      2.00000
      4      -1.9188      2.00000
      5       2.2664      2.00000
      6       2.2664      2.00000
      7       3.4695      2.00000
      8       3.4695      2.00000
      9       4.0889      2.00000
     10       4.0889      2.00000
     11       8.5455     -0.00000
     12       8.5455     -0.00000
     13       9.1603     -0.00000
     14       9.1603     -0.00000
     15      10.6255     -0.00000
     16      10.6255     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0994      2.00000
      2      -3.3287      2.00000
      3      -2.7342      2.00000
      4      -0.9394      2.00000
      5       2.1724      2.00000
      6       3.8176      2.00000
      7       4.4952      2.00000
      8       5.0489      2.00000
      9       5.2423      2.00000
     10       6.2623      0.96352
     11       6.5538     -0.05714
     12       6.7849     -0.00124
     13       7.6568     -0.00000
     14       8.1291     -0.00000
     15       8.2042     -0.00000
     16      10.2841     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9977      2.00000
      2      -3.2364      2.00000
      3      -2.7271      2.00000
      4      -0.9428      2.00000
      5       2.2447      2.00000
      6       2.7152      2.00000
      7       4.1651      2.00000
      8       4.8894      2.00000
      9       5.2550      2.00000
     10       5.8664      2.01829
     11       6.4579     -0.05024
     12       7.2984     -0.00000
     13       8.1579     -0.00000
     14       8.4289     -0.00000
     15       9.2157     -0.00000
     16      10.2633     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7007      2.00000
      2      -3.0364      2.00000
      3      -2.7020      2.00000
      4      -1.0205      2.00000
      5       1.7158      2.00000
      6       2.4195      2.00000
      7       3.2671      2.00000
      8       3.6855      2.00000
      9       4.7817      2.00000
     10       5.2272      2.00000
     11       7.3848     -0.00000
     12       7.8398     -0.00000
     13       9.2279     -0.00000
     14       9.6253     -0.00000
     15       9.8283     -0.00000
     16      10.4616     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2      -3.1938      2.00000
      3      -2.3644      2.00000
      4      -1.3099      2.00000
      5       1.3310      2.00000
      6       2.1599      2.00000
      7       2.8236      2.00000
      8       3.3346      2.00000
      9       3.8645      2.00000
     10       4.5988      2.00000
     11       7.6737     -0.00000
     12       8.7830     -0.00000
     13       9.4062     -0.00000
     14      10.1347     -0.00000
     15      10.7841     -0.00000
     16      11.1611     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6845      2.00000
      2      -3.6845      2.00000
      3      -1.8169      2.00000
      4      -1.8169      2.00000
      5       1.5574      2.00000
      6       1.5574      2.00000
      7       3.0267      2.00000
      8       3.0267      2.00000
      9       3.9582      2.00000
     10       3.9582      2.00000
     11       8.1846     -0.00000
     12       8.1846     -0.00000
     13      10.2438     -0.00000
     14      10.2438     -0.00000
     15      11.0856     -0.00000
     16      11.0856     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7807      2.00000
      2      -3.5713      2.00000
      3      -2.8786      2.00000
      4      -1.1082      2.00000
      5       2.5293      2.00000
      6       4.1985      2.00000
      7       4.4213      2.00000
      8       5.2142      2.00000
      9       5.2153      2.00000
     10       5.5351      2.00000
     11       6.3202      0.50023
     12       6.8799     -0.00010
     13       7.2141     -0.00000
     14       7.9869     -0.00000
     15       8.1045     -0.00000
     16      10.2246     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6846      2.00000
      2      -3.4980      2.00000
      3      -2.8206      2.00000
      4      -1.0957      2.00000
      5       2.5115      2.00000
      6       3.1305      2.00000
      7       4.0089      2.00000
      8       4.3725      2.00000
      9       4.9476      2.00000
     10       6.0368      2.06580
     11       6.6798     -0.01105
     12       6.9902     -0.00000
     13       7.8193     -0.00000
     14       8.4735     -0.00000
     15       9.1684     -0.00000
     16      10.0978     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4084      2.00000
      2      -3.3341      2.00000
      3      -2.6484      2.00000
      4      -1.1265      2.00000
      5       1.8227      2.00000
      6       2.4719      2.00000
      7       3.2523      2.00000
      8       3.5585      2.00000
      9       4.5930      2.00000
     10       4.7876      2.00000
     11       7.2706     -0.00000
     12       8.4444     -0.00000
     13       9.0624     -0.00000
     14       9.1246     -0.00000
     15       9.9154     -0.00000
     16      10.7412     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9973      2.00000
      2      -3.2945      2.00000
      3      -2.3196      2.00000
      4      -1.3638      2.00000
      5       1.2395      2.00000
      6       1.8002      2.00000
      7       2.7328      2.00000
      8       3.6169      2.00000
      9       3.6619      2.00000
     10       4.4998      2.00000
     11       7.2727     -0.00000
     12       8.2876     -0.00000
     13       9.8669     -0.00000
     14      10.4309     -0.00000
     15      10.8057     -0.00000
     16      11.1860     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5602      2.00000
      2      -3.5602      2.00000
      3      -1.8301      2.00000
      4      -1.8301      2.00000
      5       1.2801      2.00000
      6       1.2801      2.00000
      7       2.8844      2.00000
      8       2.8844      2.00000
      9       4.1095      2.00000
     10       4.1095      2.00000
     11       7.6269     -0.00000
     12       7.6269     -0.00000
     13      10.4722     -0.00000
     14      10.4722     -0.00000
     15      11.4213     -0.00000
     16      11.4213     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0387      2.00000
      2      -3.3687      2.00000
      3      -2.9578      2.00000
      4      -0.7043      2.00000
      5       2.6363      2.00000
      6       3.8680      2.00000
      7       4.1889      2.00000
      8       4.8351      2.00000
      9       5.2381      2.00000
     10       6.1756      1.63549
     11       6.3535      0.28457
     12       6.4668     -0.05827
     13       7.2807     -0.00000
     14       8.5454     -0.00000
     15       8.5502     -0.00000
     16       9.9581     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9372      2.00000
      2      -3.2733      2.00000
      3      -2.9349      2.00000
      4      -0.7536      2.00000
      5       2.5175      2.00000
      6       3.0494      2.00000
      7       4.1573      2.00000
      8       4.3441      2.00000
      9       4.8586      2.00000
     10       5.9356      2.04505
     11       6.6431     -0.02017
     12       7.2809     -0.00000
     13       8.0307     -0.00000
     14       8.1837     -0.00000
     15       9.0913     -0.00000
     16      10.3340     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6416      2.00000
      2      -3.0650      2.00000
      3      -2.8580      2.00000
      4      -0.9684      2.00000
      5       1.8028      2.00000
      6       2.9208      2.00000
      7       3.2441      2.00000
      8       3.4881      2.00000
      9       4.5781      2.00000
     10       5.3290      2.00000
     11       7.2081     -0.00000
     12       7.7506     -0.00000
     13       8.7048     -0.00000
     14       9.2842     -0.00000
     15       9.8332     -0.00000
     16      11.0573     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1842      2.00000
      2      -3.1995      2.00000
      3      -2.4641      2.00000
      4      -1.3874      2.00000
      5       1.3835      2.00000
      6       2.1303      2.00000
      7       2.9415      2.00000
      8       3.6379      2.00000
      9       4.1887      2.00000
     10       4.4933      2.00000
     11       7.2640     -0.00000
     12       7.9193     -0.00000
     13       9.1653     -0.00000
     14      10.3801     -0.00000
     15      10.7955     -0.00000
     16      11.0711     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6464      2.00000
      2      -3.6464      2.00000
      3      -1.9188      2.00000
      4      -1.9188      2.00000
      5       1.4941      2.00000
      6       1.4941      2.00000
      7       3.3305      2.00000
      8       3.3305      2.00000
      9       4.1246      2.00000
     10       4.1246      2.00000
     11       7.4893     -0.00000
     12       7.4893     -0.00000
     13       9.9923     -0.00000
     14       9.9923     -0.00000
     15      11.1907     -0.00000
     16      11.1907     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4607      2.00000
      2      -3.5908      2.00000
      3      -2.2473      2.00000
      4      -0.1273      2.00000
      5       2.4443      2.00000
      6       3.3648      2.00000
      7       3.8910      2.00000
      8       4.9380      2.00000
      9       5.1198      2.00000
     10       5.5549      2.00001
     11       7.0419     -0.00000
     12       7.4051     -0.00000
     13       7.5470     -0.00000
     14       8.6303     -0.00000
     15       9.4349     -0.00000
     16      10.0231     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3531      2.00000
      2      -3.4850      2.00000
      3      -2.3069      2.00000
      4      -0.3064      2.00000
      5       2.4533      2.00000
      6       2.7109      2.00000
      7       4.0397      2.00000
      8       4.6707      2.00000
      9       5.2292      2.00000
     10       5.7942      2.00501
     11       6.6196     -0.02825
     12       7.2930     -0.00000
     13       8.3535     -0.00000
     14       8.6882     -0.00000
     15       8.9994     -0.00000
     16      10.6380     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0352      2.00000
      2      -3.1753      2.00000
      3      -2.5724      2.00000
      4      -0.7758      2.00000
      5       1.9790      2.00000
      6       2.8925      2.00000
      7       3.4582      2.00000
      8       4.1172      2.00000
      9       4.9896      2.00000
     10       5.9477      2.05066
     11       6.7019     -0.00737
     12       7.6681     -0.00000
     13       8.2907     -0.00000
     14       8.5088     -0.00000
     15      10.2079     -0.00000
     16      10.8475     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5243      2.00000
      2      -3.1539      2.00000
      3      -2.6650      2.00000
      4      -1.3740      2.00000
      5       1.8118      2.00000
      6       2.9906      2.00000
      7       3.3422      2.00000
      8       3.6452      2.00000
      9       4.5465      2.00000
     10       5.1495      2.00000
     11       7.4962     -0.00000
     12       7.6193     -0.00000
     13       8.3676     -0.00000
     14       9.4005     -0.00000
     15       9.8822     -0.00000
     16      10.9281     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8626      2.00000
      2      -3.8626      2.00000
      3      -2.0388      2.00000
      4      -2.0388      2.00000
      5       2.1829      2.00000
      6       2.1829      2.00000
      7       3.9147      2.00000
      8       3.9147      2.00000
      9       4.2829      2.00000
     10       4.2829      2.00000
     11       7.7618     -0.00000
     12       7.7618     -0.00000
     13       8.8671     -0.00000
     14       8.8671     -0.00000
     15      10.4244     -0.00000
     16      10.4244     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7557      2.00000
      2      -3.7934      2.00000
      3      -1.4432      2.00000
      4       0.2073      2.00000
      5       2.3871      2.00000
      6       3.0172      2.00000
      7       3.5925      2.00000
      8       4.6803      2.00000
      9       4.7689      2.00000
     10       5.7314      2.00125
     11       7.4412     -0.00000
     12       8.0263     -0.00000
     13       8.5252     -0.00000
     14       8.5422     -0.00000
     15       9.9921     -0.00000
     16      10.1232     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6450      2.00000
      2      -3.6848      2.00000
      3      -1.6633      2.00000
      4      -0.0450      2.00000
      5       2.3822      2.00000
      6       2.7820      2.00000
      7       4.0461      2.00000
      8       4.2072      2.00000
      9       5.4249      2.00000
     10       5.6632      2.00022
     11       7.1427     -0.00000
     12       7.6057     -0.00000
     13       8.4054     -0.00000
     14       9.1572     -0.00000
     15       9.4659     -0.00000
     16      10.3132     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3156      2.00000
      2      -3.3653      2.00000
      3      -2.3093      2.00000
      4      -0.6090      2.00000
      5       2.2989      2.00000
      6       2.8142      2.00000
      7       4.2346      2.00000
      8       4.5594      2.00000
      9       5.2653      2.00000
     10       5.5464      2.00001
     11       6.6967     -0.00814
     12       7.8457     -0.00000
     13       8.3147     -0.00000
     14       8.5817     -0.00000
     15       9.3160     -0.00000
     16      10.3409     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7777      2.00000
      2      -3.2159      2.00000
      3      -2.8076      2.00000
      4      -1.3494      2.00000
      5       2.4581      2.00000
      6       3.2807      2.00000
      7       3.8612      2.00000
      8       4.7062      2.00000
      9       4.7572      2.00000
     10       5.5969      2.00003
     11       6.7580     -0.00231
     12       8.0419     -0.00000
     13       8.2028     -0.00000
     14       8.3328     -0.00000
     15       8.5570     -0.00000
     16       9.8889     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0555      2.00000
      2      -4.0555      2.00000
      3      -2.1342      2.00000
      4      -2.1342      2.00000
      5       3.0299      2.00000
      6       3.0299      2.00000
      7       3.9613      2.00000
      8       3.9613      2.00000
      9       5.3075      2.00000
     10       5.3075      2.00000
     11       7.2428     -0.00000
     12       7.2428     -0.00000
     13       8.3303     -0.00000
     14       8.3303     -0.00000
     15       9.0431     -0.00000
     16       9.0431     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7057      2.00000
      2      -4.2317      2.00000
      3      -1.0045      2.00000
      4       0.5084      2.00000
      5       3.0483      2.00000
      6       3.0769      2.00000
      7       3.4608      2.00000
      8       4.2507      2.00000
      9       4.3630      2.00000
     10       5.2092      2.00000
     11       7.2488     -0.00000
     12       8.0333     -0.00000
     13       8.5244     -0.00000
     14       9.4325     -0.00000
     15      10.1251     -0.00000
     16      10.3130     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5949      2.00000
      2      -4.1197      2.00000
      3      -1.3479      2.00000
      4       0.1859      2.00000
      5       2.9501      2.00000
      6       3.1966      2.00000
      7       3.5934      2.00000
      8       4.4220      2.00000
      9       4.6003      2.00000
     10       5.3777      2.00000
     11       7.1484     -0.00000
     12       8.2390     -0.00000
     13       8.4397     -0.00000
     14       8.7644     -0.00000
     15       9.7762     -0.00000
     16      10.2151     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2652      2.00000
      2      -3.7878      2.00000
      3      -2.1558      2.00000
      4      -0.6181      2.00000
      5       3.0591      2.00000
      6       3.5314      2.00000
      7       3.9268      2.00000
      8       4.6652      2.00000
      9       5.0754      2.00000
     10       5.7243      2.00106
     11       6.6851     -0.01006
     12       7.5288     -0.00000
     13       7.7402     -0.00000
     14       8.7240     -0.00000
     15       9.4541     -0.00000
     16       9.6461     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7259      2.00000
      2      -3.3054      2.00000
      3      -3.0305      2.00000
      4      -1.5763      2.00000
      5       3.4869      2.00000
      6       4.0345      2.00000
      7       4.3783      2.00000
      8       4.7628      2.00000
      9       5.3640      2.00000
     10       5.6036      2.00004
     11       6.5135     -0.07012
     12       6.7056     -0.00688
     13       7.1288     -0.00000
     14       8.4333     -0.00000
     15       8.5487     -0.00000
     16       8.8559     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9995      2.00000
      2      -3.9995      2.00000
      3      -2.4716      2.00000
      4      -2.4716      2.00000
      5       4.0697      2.00000
      6       4.0697      2.00000
      7       4.7333      2.00000
      8       4.7333      2.00000
      9       5.2371      2.00000
     10       5.2371      2.00000
     11       6.4943     -0.07032
     12       6.4943     -0.07032
     13       7.5432     -0.00000
     14       7.5432     -0.00000
     15       8.4140     -0.00000
     16       8.4140     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6220      2.00000
      2      -4.1199      2.00000
      3      -1.3350      2.00000
      4       0.2963      2.00000
      5       2.8128      2.00000
      6       3.1808      2.00000
      7       3.5566      2.00000
      8       4.3684      2.00000
      9       4.5566      2.00000
     10       5.5540      2.00001
     11       7.2632     -0.00000
     12       8.2312     -0.00000
     13       8.6965     -0.00000
     14       8.8576     -0.00000
     15       9.6084     -0.00000
     16       9.9173     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5122      2.00000
      2      -4.0087      2.00000
      3      -1.5764      2.00000
      4       0.0451      2.00000
      5       2.6605      2.00000
      6       2.9649      2.00000
      7       3.7607      2.00000
      8       4.2363      2.00000
      9       5.2876      2.00000
     10       5.7421      2.00161
     11       7.0852     -0.00000
     12       7.4874     -0.00000
     13       8.5707     -0.00000
     14       9.1145     -0.00000
     15       9.5662     -0.00000
     16      10.0757     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1861      2.00000
      2      -3.6794      2.00000
      3      -2.2309      2.00000
      4      -0.6356      2.00000
      5       2.5038      2.00000
      6       3.2237      2.00000
      7       3.6368      2.00000
      8       4.8654      2.00000
      9       5.5510      2.00001
     10       5.8302      2.00996
     11       6.5773     -0.04645
     12       7.0181     -0.00000
     13       8.2760     -0.00000
     14       8.8509     -0.00000
     15       9.2395     -0.00000
     16      10.3017     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6549      2.00000
      2      -3.2271      2.00000
      3      -2.9943      2.00000
      4      -1.5207      2.00000
      5       2.8055      2.00000
      6       3.5851      2.00000
      7       3.9285      2.00000
      8       4.5609      2.00000
      9       5.2479      2.00000
     10       5.4610      2.00000
     11       6.6610     -0.01521
     12       7.1368     -0.00000
     13       8.0009     -0.00000
     14       8.4083     -0.00000
     15       8.7984     -0.00000
     16      10.0991     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9456      2.00000
      2      -3.9456      2.00000
      3      -2.3849      2.00000
      4      -2.3849      2.00000
      5       3.4163      2.00000
      6       3.4163      2.00000
      7       4.1904      2.00000
      8       4.1904      2.00000
      9       5.0969      2.00000
     10       5.0969      2.00000
     11       7.1169     -0.00000
     12       7.1169     -0.00000
     13       7.8513     -0.00000
     14       7.8513     -0.00000
     15       9.3480     -0.00000
     16       9.3480     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3533      2.00000
      2      -3.8565      2.00000
      3      -2.0962      2.00000
      4      -0.2933      2.00000
      5       2.7770      2.00000
      6       3.5076      2.00000
      7       3.9330      2.00000
      8       4.6587      2.00000
      9       4.8590      2.00000
     10       6.0737      2.02988
     11       7.0314     -0.00000
     12       7.5972     -0.00000
     13       7.6844     -0.00000
     14       8.6341     -0.00000
     15       9.0958     -0.00000
     16       9.6771     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2470      2.00000
      2      -3.7475      2.00000
      3      -2.1776      2.00000
      4      -0.4008      2.00000
      5       2.5269      2.00000
      6       2.8569      2.00000
      7       3.7496      2.00000
      8       5.0136      2.00000
      9       5.5020      2.00000
     10       6.0886      2.00212
     11       6.4103      0.04070
     12       7.0868     -0.00000
     13       8.0554     -0.00000
     14       9.0815     -0.00000
     15       9.5573     -0.00000
     16       9.7158     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9331      2.00000
      2      -3.4264      2.00000
      3      -2.4858      2.00000
      4      -0.7853      2.00000
      5       1.8874      2.00000
      6       2.8086      2.00000
      7       3.4115      2.00000
      8       4.5208      2.00000
      9       5.5348      2.00000
     10       5.7261      2.00110
     11       6.7881     -0.00115
     12       7.1827     -0.00000
     13       8.5789     -0.00000
     14       9.3457     -0.00000
     15       9.7260     -0.00000
     16      10.1982     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4301      2.00000
      2      -3.1104      2.00000
      3      -2.8593      2.00000
      4      -1.4467      2.00000
      5       1.8311      2.00000
      6       2.9161      2.00000
      7       3.1615      2.00000
      8       3.8612      2.00000
      9       4.8065      2.00000
     10       5.3414      2.00000
     11       7.4159     -0.00000
     12       7.8589     -0.00000
     13       8.7808     -0.00000
     14       9.4753     -0.00000
     15       9.7131     -0.00000
     16      10.5747     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7820      2.00000
      2      -3.7820      2.00000
      3      -2.2042      2.00000
      4      -2.2042      2.00000
      5       2.3053      2.00000
      6       2.3053      2.00000
      7       3.4772      2.00000
      8       3.4772      2.00000
      9       4.8232      2.00000
     10       4.8232      2.00000
     11       7.9837     -0.00000
     12       7.9837     -0.00000
     13       8.8596     -0.00000
     14       8.8596     -0.00000
     15      10.5020     -0.00000
     16      10.5020     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9428      2.00000
      2      -3.5466      2.00000
      3      -2.8843      2.00000
      4      -0.9517      2.00000
      5       2.9835      2.00000
      6       4.0073      2.00000
      7       4.4793      2.00000
      8       4.9767      2.00000
      9       4.9976      2.00000
     10       6.4384     -0.02365
     11       6.6230     -0.02695
     12       6.6817     -0.01069
     13       6.9009     -0.00005
     14       7.9902     -0.00000
     15       8.2633     -0.00000
     16       9.4073     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8430      2.00000
      2      -3.4405      2.00000
      3      -2.8764      2.00000
      4      -0.9600      2.00000
      5       2.7949      2.00000
      6       2.9118      2.00000
      7       4.0615      2.00000
      8       4.8357      2.00000
      9       5.4657      2.00000
     10       5.9484      2.05098
     11       6.3573      0.26318
     12       6.9819     -0.00000
     13       7.9778     -0.00000
     14       8.2060     -0.00000
     15       9.3047     -0.00000
     16       9.5298     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5527      2.00000
      2      -3.1286      2.00000
      3      -2.9120      2.00000
      4      -1.0671      2.00000
      5       1.7691      2.00000
      6       2.4865      2.00000
      7       3.3580      2.00000
      8       3.9202      2.00000
      9       4.9554      2.00000
     10       5.5328      2.00000
     11       7.2651     -0.00000
     12       7.7576     -0.00000
     13       9.1180     -0.00000
     14       9.3823     -0.00000
     15       9.7895     -0.00000
     16      10.0239     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1054      2.00000
      2      -3.1333      2.00000
      3      -2.6356      2.00000
      4      -1.4338      2.00000
      5       1.3107      2.00000
      6       2.1336      2.00000
      7       2.4852      2.00000
      8       3.5127      2.00000
      9       4.5001      2.00000
     10       5.2996      2.00000
     11       7.7286     -0.00000
     12       8.7559     -0.00000
     13       9.2679     -0.00000
     14       9.6733     -0.00000
     15      10.4571     -0.00000
     16      10.6993     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5812      2.00000
      2      -3.5812      2.00000
      3      -2.0240      2.00000
      4      -2.0240      2.00000
      5       1.5048      2.00000
      6       1.5048      2.00000
      7       2.7739      2.00000
      8       2.7739      2.00000
      9       4.8749      2.00000
     10       4.8749      2.00000
     11       8.3067     -0.00000
     12       8.3067     -0.00000
     13       9.6974     -0.00000
     14       9.6974     -0.00000
     15      10.7191     -0.00000
     16      10.7191     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6272      2.00000
      2      -3.5109      2.00000
      3      -3.2498      2.00000
      4      -1.2025      2.00000
      5       3.2443      2.00000
      6       4.3905      2.00000
      7       4.7194      2.00000
      8       5.1168      2.00000
      9       5.2954      2.00000
     10       5.5335      2.00000
     11       6.0570      2.05126
     12       6.6124     -0.03104
     13       7.0521     -0.00000
     14       7.5990     -0.00000
     15       7.9634     -0.00000
     16       9.4493     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5335      2.00000
      2      -3.4255      2.00000
      3      -3.1914      2.00000
      4      -1.1864      2.00000
      5       2.9258      2.00000
      6       3.2711      2.00000
      7       4.2583      2.00000
      8       4.4043      2.00000
      9       5.1181      2.00000
     10       5.9147      2.03568
     11       6.6402     -0.02109
     12       6.8049     -0.00076
     13       7.5312     -0.00000
     14       8.3548     -0.00000
     15       9.0935     -0.00000
     16       9.4986     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2659      2.00000
      2      -3.2559      2.00000
      3      -2.9806      2.00000
      4      -1.2119      2.00000
      5       1.9126      2.00000
      6       2.4015      2.00000
      7       2.9929      2.00000
      8       4.2651      2.00000
      9       4.5678      2.00000
     10       5.2689      2.00000
     11       7.0583     -0.00000
     12       8.6241     -0.00000
     13       8.7720     -0.00000
     14       9.5472     -0.00000
     15       9.7214     -0.00000
     16      10.0963     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8744      2.00000
      2      -3.2383      2.00000
      3      -2.5410      2.00000
      4      -1.4628      2.00000
      5       1.2312      2.00000
      6       1.7262      2.00000
      7       2.3072      2.00000
      8       3.3346      2.00000
      9       4.6707      2.00000
     10       5.2090      2.00000
     11       7.5753     -0.00000
     12       8.7307     -0.00000
     13       9.5789     -0.00000
     14       9.8240     -0.00000
     15      10.4785     -0.00000
     16      10.6049     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4732      2.00000
      2      -3.4732      2.00000
      3      -1.9736      2.00000
      4      -1.9736      2.00000
      5       1.1992      2.00000
      6       1.1992      2.00000
      7       2.5513      2.00000
      8       2.5513      2.00000
      9       4.9956      2.00000
     10       4.9956      2.00000
     11       8.1851     -0.00000
     12       8.1851     -0.00000
     13       9.5935     -0.00000
     14       9.5935     -0.00000
     15      10.9718     -0.00000
     16      10.9718     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8909      2.00000
      2      -3.6108      2.00000
      3      -2.9855      2.00000
      4      -0.8128      2.00000
      5       3.3012      2.00000
      6       4.0538      2.00000
      7       4.5845      2.00000
      8       4.8587      2.00000
      9       4.9706      2.00000
     10       5.8396      2.01175
     11       6.2762      0.84601
     12       6.4542     -0.04618
     13       6.9335     -0.00002
     14       8.2315     -0.00000
     15       8.4540     -0.00000
     16       9.9062     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7915      2.00000
      2      -3.5053      2.00000
      3      -2.9670      2.00000
      4      -0.8442      2.00000
      5       2.6782      2.00000
      6       3.3899      2.00000
      7       4.4579      2.00000
      8       4.5971      2.00000
      9       4.7889      2.00000
     10       5.9511      2.05222
     11       6.3333      0.40967
     12       6.7022     -0.00734
     13       7.9864     -0.00000
     14       8.1828     -0.00000
     15       9.4238     -0.00000
     16       9.9092     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5029      2.00000
      2      -3.1973      2.00000
      3      -2.9663      2.00000
      4      -1.0256      2.00000
      5       1.7713      2.00000
      6       2.6576      2.00000
      7       3.2830      2.00000
      8       4.3882      2.00000
      9       4.7941      2.00000
     10       5.3062      2.00000
     11       6.6776     -0.01149
     12       7.9767     -0.00000
     13       9.1956     -0.00000
     14       9.2763     -0.00000
     15       9.6696     -0.00000
     16      10.2273     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0608      2.00000
      2      -3.1434      2.00000
      3      -2.7001      2.00000
      4      -1.4732      2.00000
      5       1.3127      2.00000
      6       2.1285      2.00000
      7       2.5369      2.00000
      8       3.7572      2.00000
      9       4.8190      2.00000
     10       5.1452      2.00000
     11       7.1957     -0.00000
     12       8.3478     -0.00000
     13       9.4564     -0.00000
     14       9.6995     -0.00000
     15      10.0670     -0.00000
     16      10.7574     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5522      2.00000
      2      -3.5522      2.00000
      3      -2.0897      2.00000
      4      -2.0897      2.00000
      5       1.4572      2.00000
      6       1.4572      2.00000
      7       2.9442      2.00000
      8       2.9442      2.00000
      9       5.0518      2.00000
     10       5.0518      2.00000
     11       7.7654     -0.00000
     12       7.7654     -0.00000
     13       9.5751     -0.00000
     14       9.5751     -0.00000
     15      10.6465     -0.00000
     16      10.6465     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3083      2.00000
      2      -3.9358      2.00000
      3      -2.1899      2.00000
      4      -0.1337      2.00000
      5       3.1374      2.00000
      6       3.5500      2.00000
      7       4.0541      2.00000
      8       4.6086      2.00000
      9       4.9054      2.00000
     10       5.3794      2.00000
     11       6.5472     -0.05993
     12       7.4832     -0.00000
     13       7.5596     -0.00000
     14       8.6099     -0.00000
     15       9.3848     -0.00000
     16      10.3016     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2022      2.00000
      2      -3.8272      2.00000
      3      -2.2510      2.00000
      4      -0.2973      2.00000
      5       2.5010      2.00000
      6       3.3377      2.00000
      7       4.0266      2.00000
      8       4.7955      2.00000
      9       5.0122      2.00000
     10       5.9081      2.03289
     11       6.3684      0.20516
     12       6.6845     -0.01017
     13       8.2289     -0.00000
     14       8.9937     -0.00000
     15       9.2919     -0.00000
     16      10.3855     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8892      2.00000
      2      -3.5078      2.00000
      3      -2.5071      2.00000
      4      -0.7960      2.00000
      5       1.8871      2.00000
      6       3.0340      2.00000
      7       4.0523      2.00000
      8       4.2198      2.00000
      9       5.1176      2.00000
     10       5.8338      2.01062
     11       6.3403      0.36423
     12       7.3185     -0.00000
     13       8.5105     -0.00000
     14       8.8564     -0.00000
     15       9.9868     -0.00000
     16      10.2527     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3885      2.00000
      2      -3.1300      2.00000
      3      -2.8998      2.00000
      4      -1.5148      2.00000
      5       1.7792      2.00000
      6       3.0378      2.00000
      7       3.2687      2.00000
      8       4.2544      2.00000
      9       4.9642      2.00000
     10       5.2879      2.00000
     11       6.7811     -0.00136
     12       7.8540     -0.00000
     13       8.4340     -0.00000
     14       9.3875     -0.00000
     15       9.6327     -0.00000
     16      10.4034     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7479      2.00000
      2      -3.7479      2.00000
      3      -2.2804      2.00000
      4      -2.2804      2.00000
      5       2.2198      2.00000
      6       2.2198      2.00000
      7       3.7941      2.00000
      8       3.7941      2.00000
      9       5.0194      2.00000
     10       5.0194      2.00000
     11       7.3296     -0.00000
     12       7.3296     -0.00000
     13       9.0255     -0.00000
     14       9.0255     -0.00000
     15      10.0897     -0.00000
     16      10.0897     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5975      2.00000
      2      -4.1665      2.00000
      3      -1.3979      2.00000
      4       0.3915      2.00000
      5       3.0625      2.00000
      6       3.2043      2.00000
      7       3.6348      2.00000
      8       4.3363      2.00000
      9       4.7461      2.00000
     10       5.0365      2.00000
     11       6.9517     -0.00001
     12       8.2516     -0.00000
     13       8.2849     -0.00000
     14       8.6421     -0.00000
     15       9.9629     -0.00000
     16      10.2441     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4878      2.00000
      2      -4.0554      2.00000
      3      -1.6131      2.00000
      4       0.0730      2.00000
      5       2.6523      2.00000
      6       3.4057      2.00000
      7       3.9318      2.00000
      8       4.0830      2.00000
      9       5.0775      2.00000
     10       5.5298      2.00000
     11       6.8219     -0.00049
     12       7.3315     -0.00000
     13       8.4478     -0.00000
     14       9.2125     -0.00000
     15       9.5621     -0.00000
     16      10.2120     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1620      2.00000
      2      -3.7266      2.00000
      3      -2.2292      2.00000
      4      -0.6710      2.00000
      5       2.4248      2.00000
      6       3.6938      2.00000
      7       3.9671      2.00000
      8       4.6007      2.00000
      9       5.2445      2.00000
     10       5.6912      2.00046
     11       6.6001     -0.03615
     12       6.8599     -0.00018
     13       8.5310     -0.00000
     14       8.6387     -0.00000
     15       9.1052     -0.00000
     16      10.3037     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6316      2.00000
      2      -3.2574      2.00000
      3      -2.9933      2.00000
      4      -1.5679      2.00000
      5       2.6678      2.00000
      6       4.1066      2.00000
      7       4.1375      2.00000
      8       4.4227      2.00000
      9       5.1802      2.00000
     10       5.5470      2.00001
     11       6.3766      0.16584
     12       7.2082     -0.00000
     13       7.7597     -0.00000
     14       8.4801     -0.00000
     15       8.6432     -0.00000
     16       9.7923     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9247      2.00000
      2      -3.9247      2.00000
      3      -2.4310      2.00000
      4      -2.4310      2.00000
      5       3.3042      2.00000
      6       3.3042      2.00000
      7       4.5330      2.00000
      8       4.5330      2.00000
      9       5.2619      2.00000
     10       5.2619      2.00000
     11       6.6878     -0.00958
     12       6.6878     -0.00958
     13       8.0242     -0.00000
     14       8.0242     -0.00000
     15       9.0295     -0.00000
     16       9.0295     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.879 -67.494   0.029  -0.019  -0.000   0.046  -0.030  -0.000
-67.494 116.658  -0.048   0.031   0.000  -0.077   0.050   0.000
  0.029  -0.048   9.204   0.001  -0.000  14.658   0.002  -0.000
 -0.019   0.031   0.001   9.207  -0.000   0.002  14.663  -0.000
 -0.000   0.000  -0.000  -0.000   9.205  -0.000  -0.000  14.660
  0.046  -0.077  14.658   0.002  -0.000  23.353   0.003  -0.000
 -0.030   0.050   0.002  14.663  -0.000   0.003  23.361  -0.000
 -0.000   0.000  -0.000  -0.000  14.660  -0.000  -0.000  23.356
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.007   0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.093   0.066   0.000   0.014  -0.010   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.005   0.046  -0.031   0.000  -0.012   0.009   0.000   0.000  -0.000  -0.001  -0.000   0.000
 -0.093   0.046   2.639  -0.079   0.000  -0.640   0.017   0.000   0.000  -0.002  -0.034  -0.000  -0.006
  0.066  -0.031  -0.079   2.530   0.000   0.017  -0.633   0.000   0.000   0.058  -0.122   0.000   0.008
  0.000   0.000   0.000   0.000   2.688   0.000   0.000  -0.686   0.105   0.000   0.000   0.012   0.000
  0.014  -0.012  -0.640   0.017   0.000   0.187  -0.003  -0.000   0.000   0.001   0.007   0.000   0.002
 -0.010   0.009   0.017  -0.633   0.000  -0.003   0.186   0.000  -0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.686   0.000  -0.000   0.206  -0.026   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.105   0.000   0.000  -0.026   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.002   0.058   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.001  -0.034  -0.122   0.000   0.007   0.030   0.000   0.000  -0.003   0.014   0.000  -0.002
  0.000   0.000   0.000   0.000   0.012   0.000  -0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.008  -0.000   0.002  -0.001  -0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.36431    -7.36431    -7.36431
  Ewald    -184.73817  -204.94367  -238.62034     0.00000    -1.87692     0.00000
  Hartree    22.87912    16.58339    -4.07480    -0.00000     0.10475    -0.00000
  E(xc)     -79.77332   -79.84953   -80.07077     0.00000     0.00239     0.00000
  Local    -146.34741  -121.70167   -67.09246     0.00000     0.73186     0.00000
  n-local   331.18084   331.28252   331.71553     0.39685     0.21321    -0.58146
  augment   -68.45795   -68.83992   -68.88642    -0.00000    -0.20531    -0.00000
  Kinetic   132.39774   135.10435   134.37020     0.76113     1.01220    -0.37468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22346     0.27116    -0.02338     0.00000    -0.01782     0.00000
  in kB      -2.76485     3.35505    -0.28925     0.00000    -0.22046     0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.49
      direct lattice vectors                 reciprocal lattice vectors
     4.436459293  0.000000000  0.000000000     0.225404976  0.000000000  0.000000000
     0.000000000  4.509147290 -0.167292580     0.000000000  0.220399011 -0.036991466
     0.000000000  1.079687898  6.432893063     0.000000000  0.005731654  0.154489060

  length of vectors
     4.436459293  4.512249560  6.522870466     0.225404976  0.223481750  0.154595348


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.473E-13 0.854E+01 -.242E+02   0.254E-14 -.125E+02 0.269E+02   0.278E-16 0.396E+01 -.262E+01   0.231E-14 -.777E-05 0.218E-03
   -.348E-13 -.502E+01 -.277E+02   -.281E-14 0.830E+01 0.326E+02   0.000E+00 -.321E+01 -.482E+01   -.241E-14 -.253E-03 0.392E-03
   -.553E-13 0.502E+01 0.277E+02   0.800E-15 -.830E+01 -.326E+02   0.000E+00 0.321E+01 0.482E+01   0.227E-14 0.253E-03 -.392E-03
   -.288E-13 -.854E+01 0.242E+02   0.413E-15 0.125E+02 -.269E+02   -.278E-16 -.396E+01 0.262E+01   -.208E-14 0.777E-05 -.218E-03
 -----------------------------------------------------------------------------------------------
   -.166E-12 0.301E-05 0.195E-04   0.942E-15 0.355E-14 -.355E-14   0.000E+00 0.000E+00 -.444E-15   0.799E-16 0.262E-10 -.655E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32734      3.73892      4.24481         0.000000      0.022203     -0.016326
      1.10911      1.14262      4.86203         0.000000      0.072214      0.062883
      3.32734      4.44621      1.40357         0.000000     -0.072214     -0.062883
      1.10911      1.84992      2.02079         0.000000     -0.022203      0.016326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11521820 eV

  energy  without entropy=      -16.11861773  energy(sigma->0) =      -16.11635138
 
 d Force = 0.1187092E-02[ 0.919E-03, 0.146E-02]  d Energy = 0.1077762E-02 0.109E-03
 d Force =-0.8081241E+00[-0.816E+00,-0.801E+00]  d Ewald  =-0.1121225E+01 0.313E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0164
     LOOP+:  cpu time    4.5850: real time    4.6835


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0076
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8485: real time    0.8534
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0086: real time    0.0086
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8630: real time    0.8726

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1919433E-02  (-0.8327511E-01)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2041504 magnetization 

 Broyden mixing:
  rms(total) = 0.33571E-01    rms(broyden)= 0.33569E-01
  rms(prec ) = 0.59421E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34485882
  Ewald energy   TEWEN  =      -626.05607767
  -Hartree energ DENC   =       -36.77955762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88390647
  PAW double counting   =      1132.78586522     -917.15731125
  entropy T*S    EENTRO =         0.00353094
  eigenvalues    EBANDS =        22.51239606
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11713605 eV

  energy without entropy =      -16.12066700  energy(sigma->0) =      -16.11831303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0112: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9754: real time    0.9762
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9983: real time    0.9995

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.2644145E-03  (-0.2605530E-02)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2052715 magnetization 

 Broyden mixing:
  rms(total) = 0.19287E-01    rms(broyden)= 0.19287E-01
  rms(prec ) = 0.36663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2272
  1.2272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34485882
  Ewald energy   TEWEN  =      -626.05607767
  -Hartree energ DENC   =       -36.85113573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88994078
  PAW double counting   =      1140.53257084     -924.90711428
  entropy T*S    EENTRO =         0.00355116
  eigenvalues    EBANDS =        22.59282126
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11740047 eV

  energy without entropy =      -16.12095163  energy(sigma->0) =      -16.11858419


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0136
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9204: real time    0.9219
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9344: real time    0.9473

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.1119841E-02  (-0.1742588E-03)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2033544 magnetization 

 Broyden mixing:
  rms(total) = 0.58685E-02    rms(broyden)= 0.58685E-02
  rms(prec ) = 0.11079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6888
  0.9716  2.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34485882
  Ewald energy   TEWEN  =      -626.05607767
  -Hartree energ DENC   =       -36.94305202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89838154
  PAW double counting   =      1138.28205438     -922.66062235
  entropy T*S    EENTRO =         0.00356029
  eigenvalues    EBANDS =        22.69831355
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11628063 eV

  energy without entropy =      -16.11984092  energy(sigma->0) =      -16.11746739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9853: real time    0.9869
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9991: real time    1.0099

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.4665437E-04  (-0.3353321E-04)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2025871 magnetization 

 Broyden mixing:
  rms(total) = 0.21051E-02    rms(broyden)= 0.21051E-02
  rms(prec ) = 0.28731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  2.4017  1.0448  1.1454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34485882
  Ewald energy   TEWEN  =      -626.05607767
  -Hartree energ DENC   =       -36.97811053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90149192
  PAW double counting   =      1138.17068037     -922.54946703
  entropy T*S    EENTRO =         0.00356242
  eigenvalues    EBANDS =        22.73674566
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11623397 eV

  energy without entropy =      -16.11979639  energy(sigma->0) =      -16.11742144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7331: real time    0.7340
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7377: real time    0.7488

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.6653462E-05  (-0.1917099E-05)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2025871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.34485882
  Ewald energy   TEWEN  =      -626.05607767
  -Hartree energ DENC   =       -36.97701424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90121624
  PAW double counting   =      1139.20247459     -923.57995952
  entropy T*S    EENTRO =         0.00356279
  eigenvalues    EBANDS =        22.73406493
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11624062 eV

  energy without entropy =      -16.11980341  energy(sigma->0) =      -16.11742822


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6329       2 -86.7103       3 -86.7103       4 -86.6329
 
 
 
 E-fermi :   6.2377     XC(G=0):  -9.1978     alpha+bet :-11.0294


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9969      2.00000
      2      -3.6194      2.00000
      3      -1.0556      2.00000
      4      -0.1170      2.00000
      5       2.1103      2.00000
      6       2.7469      2.00000
      7       3.6393      2.00000
      8       4.2813      2.00000
      9       4.7675      2.00000
     10       6.0242      2.06163
     11       8.2028     -0.00000
     12       8.6610     -0.00000
     13       8.9829     -0.00000
     14       9.1752     -0.00000
     15       9.3166     -0.00000
     16       9.7663     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8847      2.00000
      2      -3.5112      2.00000
      3      -1.4563      2.00000
      4      -0.1822      2.00000
      5       1.9836      2.00000
      6       2.9278      2.00000
      7       3.6028      2.00000
      8       4.5319      2.00000
      9       4.9579      2.00000
     10       5.6299      2.00015
     11       8.1712     -0.00000
     12       8.5397     -0.00000
     13       9.0208     -0.00000
     14       9.1729     -0.00000
     15       9.2419     -0.00000
     16       9.6625     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5506      2.00000
      2      -3.1929      2.00000
      3      -2.3451      2.00000
      4      -0.5169      2.00000
      5       1.8584      2.00000
      6       3.3193      2.00000
      7       3.7954      2.00000
      8       4.7643      2.00000
      9       5.1003      2.00000
     10       5.2682      2.00000
     11       7.4737     -0.00000
     12       7.7271     -0.00000
     13       9.0306     -0.00000
     14       9.0689     -0.00000
     15       9.5311     -0.00000
     16       9.7139     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      2.00000
      2      -3.3547      2.00000
      3      -2.6535      2.00000
      4      -1.1933      2.00000
      5       2.1258      2.00000
      6       3.4538      2.00000
      7       4.2325      2.00000
      8       4.2944      2.00000
      9       5.3101      2.00000
     10       5.4810      2.00000
     11       6.8052     -0.00045
     12       7.1082     -0.00000
     13       8.4508     -0.00000
     14       8.5391     -0.00000
     15       9.5129     -0.00000
     16       9.5986     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2570      2.00000
      2      -4.2570      2.00000
      3      -1.9697      2.00000
      4      -1.9697      2.00000
      5       2.7405      2.00000
      6       2.7405      2.00000
      7       4.7467      2.00000
      8       4.7467      2.00000
      9       5.0220      2.00000
     10       5.0220      2.00000
     11       6.9949     -0.00000
     12       6.9949     -0.00000
     13       8.0049     -0.00000
     14       8.0049     -0.00000
     15       9.6098     -0.00000
     16       9.6098     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8995      2.00000
      2      -3.5429      2.00000
      3      -1.4449      2.00000
      4      -0.0963      2.00000
      5       1.9449      2.00000
      6       2.8625      2.00000
      7       3.6718      2.00000
      8       4.7495      2.00000
      9       4.8614      2.00000
     10       5.7691      2.00454
     11       8.1089     -0.00000
     12       8.3416     -0.00000
     13       8.6295     -0.00000
     14       8.9084     -0.00000
     15       9.4682     -0.00000
     16       9.7027     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7883      2.00000
      2      -3.4356      2.00000
      3      -1.6990      2.00000
      4      -0.2305      2.00000
      5       1.8983      2.00000
      6       2.6946      2.00000
      7       4.0825      2.00000
      8       4.2264      2.00000
      9       5.4538      2.00000
     10       5.5996      2.00006
     11       7.2610     -0.00000
     12       8.2804     -0.00000
     13       8.8636     -0.00000
     14       9.3692     -0.00000
     15       9.3800     -0.00000
     16       9.7760     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4574      2.00000
      2      -3.1199      2.00000
      3      -2.4036      2.00000
      4      -0.5911      2.00000
      5       1.9419      2.00000
      6       2.5510      2.00000
      7       4.1514      2.00000
      8       4.5519      2.00000
      9       4.9915      2.00000
     10       5.5277      2.00001
     11       6.9143     -0.00002
     12       8.2509     -0.00000
     13       8.3282     -0.00000
     14       9.1705     -0.00000
     15       9.6053     -0.00000
     16      10.2854     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9164      2.00000
      2      -3.3189      2.00000
      3      -2.5957      2.00000
      4      -1.2016      2.00000
      5       2.1868      2.00000
      6       2.8374      2.00000
      7       3.6948      2.00000
      8       4.4719      2.00000
      9       4.6921      2.00000
     10       5.4327      2.00000
     11       6.9917     -0.00000
     12       8.0041     -0.00000
     13       8.2444     -0.00000
     14       8.7772     -0.00000
     15       9.5271     -0.00000
     16      10.1396     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1869      2.00000
      2      -4.1869      2.00000
      3      -1.9308      2.00000
      4      -1.9308      2.00000
      5       2.7251      2.00000
      6       2.7251      2.00000
      7       3.6707      2.00000
      8       3.6707      2.00000
      9       5.1999      2.00000
     10       5.1999      2.00000
     11       7.2873     -0.00000
     12       7.2873     -0.00000
     13       8.7305     -0.00000
     14       8.7305     -0.00000
     15       9.5597     -0.00000
     16       9.5597     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6173      2.00000
      2      -3.3468      2.00000
      3      -2.2154      2.00000
      4      -0.3200      2.00000
      5       1.8308      2.00000
      6       3.1977      2.00000
      7       3.9641      2.00000
      8       5.0591      2.00000
      9       5.1057      2.00000
     10       5.6481      2.00025
     11       7.2888     -0.00000
     12       7.5157     -0.00000
     13       8.1284     -0.00000
     14       8.9001     -0.00000
     15       9.1643     -0.00000
     16       9.8063     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5091      2.00000
      2      -3.2420      2.00000
      3      -2.2963      2.00000
      4      -0.4429      2.00000
      5       1.9130      2.00000
      6       2.5120      2.00000
      7       4.1607      2.00000
      8       4.8186      2.00000
      9       5.0455      2.00000
     10       5.7731      2.00492
     11       6.7237     -0.00315
     12       7.9088     -0.00000
     13       8.1741     -0.00000
     14       8.9562     -0.00000
     15       9.4330     -0.00000
     16      10.1494     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1890      2.00000
      2      -2.9350      2.00000
      3      -2.6254      2.00000
      4      -0.7753      2.00000
      5       1.9754      2.00000
      6       2.1666      2.00000
      7       3.4901      2.00000
      8       4.2142      2.00000
      9       4.7249      2.00000
     10       5.8420      2.01713
     11       6.9424     -0.00001
     12       7.5700     -0.00000
     13       8.4779     -0.00000
     14       9.3481     -0.00000
     15      10.2988     -0.00000
     16      10.6639     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6728      2.00000
      2      -3.2560      2.00000
      3      -2.4474      2.00000
      4      -1.2457      2.00000
      5       1.8555      2.00000
      6       2.5349      2.00000
      7       3.0832      2.00000
      8       3.6866      2.00000
      9       3.9934      2.00000
     10       5.1291      2.00000
     11       7.5849     -0.00000
     12       7.9229     -0.00000
     13       8.6453     -0.00000
     14       9.7109     -0.00000
     15      10.1218     -0.00000
     16      11.1583     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9988      2.00000
      2      -3.9988      2.00000
      3      -1.8441      2.00000
      4      -1.8441      2.00000
      5       2.2116      2.00000
      6       2.2116      2.00000
      7       3.2524      2.00000
      8       3.2524      2.00000
      9       4.2652      2.00000
     10       4.2652      2.00000
     11       8.0449     -0.00000
     12       8.0449     -0.00000
     13       9.0127     -0.00000
     14       9.0127     -0.00000
     15      10.7559     -0.00000
     16      10.7559     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2018      2.00000
      2      -3.3476      2.00000
      3      -2.7179      2.00000
      4      -0.7909      2.00000
      5       2.0470      2.00000
      6       3.6946      2.00000
      7       4.2506      2.00000
      8       4.5311      2.00000
      9       5.2897      2.00000
     10       6.2321      1.04735
     11       6.5747     -0.03844
     12       6.6742     -0.00850
     13       8.0440     -0.00000
     14       8.4049     -0.00000
     15       8.4717     -0.00000
     16       9.9126     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0994      2.00000
      2      -3.2709      2.00000
      3      -2.6932      2.00000
      4      -0.8223      2.00000
      5       2.1491      2.00000
      6       2.6729      2.00000
      7       4.1516      2.00000
      8       4.3379      2.00000
      9       4.9636      2.00000
     10       5.8229      2.01250
     11       6.7473     -0.00187
     12       7.7343     -0.00000
     13       7.8422     -0.00000
     14       8.3803     -0.00000
     15       9.4402     -0.00000
     16      10.0512     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8000      2.00000
      2      -3.1327      2.00000
      3      -2.6048      2.00000
      4      -0.9742      2.00000
      5       1.7727      2.00000
      6       2.4323      2.00000
      7       3.1028      2.00000
      8       3.7028      2.00000
      9       4.2303      2.00000
     10       5.3883      2.00000
     11       7.2086     -0.00000
     12       7.7409     -0.00000
     13       8.7688     -0.00000
     14       9.5688     -0.00000
     15       9.9922     -0.00000
     16      11.0092     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3332      2.00000
      2      -3.2867      2.00000
      3      -2.2863      2.00000
      4      -1.3056      2.00000
      5       1.4017      2.00000
      6       2.1911      2.00000
      7       2.9347      2.00000
      8       3.1313      2.00000
      9       3.8297      2.00000
     10       4.4004      2.00000
     11       7.0715     -0.00000
     12       8.0835     -0.00000
     13       9.2701     -0.00000
     14      10.8723     -0.00000
     15      11.1486     -0.00000
     16      11.3707     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7731      2.00000
      2      -3.7731      2.00000
      3      -1.7833      2.00000
      4      -1.7833      2.00000
      5       1.5748      2.00000
      6       1.5748      2.00000
      7       3.2351      2.00000
      8       3.2351      2.00000
      9       3.6572      2.00000
     10       3.6572      2.00000
     11       7.4190     -0.00000
     12       7.4190     -0.00000
     13      10.4773     -0.00000
     14      10.4773     -0.00000
     15      11.6479     -0.00000
     16      11.6479     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9169      2.00000
      2      -3.6648      2.00000
      3      -2.6472      2.00000
      4      -1.0601      2.00000
      5       2.2560      2.00000
      6       3.8681      2.00000
      7       4.0456      2.00000
      8       5.0921      2.00000
      9       5.1586      2.00000
     10       5.4849      2.00000
     11       6.5076     -0.06690
     12       7.4086     -0.00000
     13       7.4543     -0.00000
     14       8.0069     -0.00000
     15       8.3020     -0.00000
     16       9.9592     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8196      2.00000
      2      -3.5928      2.00000
      3      -2.5994      2.00000
      4      -1.0490      2.00000
      5       2.3442      2.00000
      6       2.9257      2.00000
      7       3.8941      2.00000
      8       3.9075      2.00000
      9       5.0473      2.00000
     10       6.1360      1.74954
     11       6.6105     -0.02421
     12       7.2837     -0.00000
     13       7.8163     -0.00000
     14       8.6441     -0.00000
     15       9.3582     -0.00000
     16       9.7850     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      2.00000
      2      -3.4286      2.00000
      3      -2.4678      2.00000
      4      -1.0821      2.00000
      5       1.8096      2.00000
      6       2.4577      2.00000
      7       2.9081      2.00000
      8       3.7829      2.00000
      9       3.9459      2.00000
     10       4.9582      2.00000
     11       7.2208     -0.00000
     12       8.4730     -0.00000
     13       8.6428     -0.00000
     14       9.0063     -0.00000
     15      10.5703     -0.00000
     16      10.7405     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1183      2.00000
      2      -3.3831      2.00000
      3      -2.2151      2.00000
      4      -1.3194      2.00000
      5       1.2619      2.00000
      6       1.8701      2.00000
      7       2.9903      2.00000
      8       3.1689      2.00000
      9       3.6137      2.00000
     10       4.1394      2.00000
     11       6.9026     -0.00003
     12       7.8055     -0.00000
     13      10.2866     -0.00000
     14      10.5170     -0.00000
     15      11.3497     -0.00000
     16      11.7602      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6631      2.00000
      2      -3.6631      2.00000
      3      -1.7749      2.00000
      4      -1.7749      2.00000
      5       1.3580      2.00000
      6       1.3580      2.00000
      7       3.0262      2.00000
      8       3.0262      2.00000
      9       3.6674      2.00000
     10       3.6674      2.00000
     11       7.1329     -0.00000
     12       7.1329     -0.00000
     13      11.4024     -0.00000
     14      11.4024     -0.00000
     15      11.5226     -0.00000
     16      11.5226     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9214      2.00000
      2      -3.8606      2.00000
      3      -1.0571      2.00000
      4       0.1505      2.00000
      5       2.3671      2.00000
      6       2.8314      2.00000
      7       3.4521      2.00000
      8       4.3151      2.00000
      9       4.5731      2.00000
     10       6.1029      1.90126
     11       7.7827     -0.00000
     12       8.0322     -0.00000
     13       8.6128     -0.00000
     14       9.3860     -0.00000
     15       9.7872     -0.00000
     16       9.9242     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8096      2.00000
      2      -3.7510      2.00000
      3      -1.4346      2.00000
      4      -0.0089      2.00000
      5       2.2547      2.00000
      6       3.0144      2.00000
      7       3.4639      2.00000
      8       4.4791      2.00000
      9       4.8276      2.00000
     10       5.8824      2.03070
     11       7.7767     -0.00000
     12       8.1375     -0.00000
     13       8.5025     -0.00000
     14       9.0732     -0.00000
     15       9.4310     -0.00000
     16       9.9354     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4766      2.00000
      2      -3.4277      2.00000
      3      -2.2962      2.00000
      4      -0.5369      2.00000
      5       2.2163      2.00000
      6       3.4153      2.00000
      7       3.7118      2.00000
      8       4.8104      2.00000
      9       5.2337      2.00000
     10       5.3095      2.00000
     11       7.4209     -0.00000
     12       7.7308     -0.00000
     13       8.1166     -0.00000
     14       8.7375     -0.00000
     15       9.4711     -0.00000
     16       9.7764     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9306      2.00000
      2      -3.3073      2.00000
      3      -2.8614      2.00000
      4      -1.3386      2.00000
      5       2.5469      2.00000
      6       3.7126      2.00000
      7       4.1839      2.00000
      8       4.5531      2.00000
      9       5.2134      2.00000
     10       5.4964      2.00000
     11       6.7191     -0.00348
     12       6.9904     -0.00000
     13       8.2584     -0.00000
     14       8.4616     -0.00000
     15       8.8579     -0.00000
     16       9.2522     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1902      2.00000
      2      -4.1902      2.00000
      3      -2.1668      2.00000
      4      -2.1668      2.00000
      5       3.1584      2.00000
      6       3.1584      2.00000
      7       4.7551      2.00000
      8       4.7551      2.00000
      9       5.0815      2.00000
     10       5.0815      2.00000
     11       6.7222     -0.00325
     12       6.7222     -0.00325
     13       8.1514     -0.00000
     14       8.1514     -0.00000
     15       8.9095     -0.00000
     16       8.9095     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8353      2.00000
      2      -3.7535      2.00000
      3      -1.3754      2.00000
      4       0.0250      2.00000
      5       2.0916      2.00000
      6       2.9377      2.00000
      7       3.5191      2.00000
      8       4.6510      2.00000
      9       4.6820      2.00000
     10       6.2363      1.01216
     11       7.7172     -0.00000
     12       8.1863     -0.00000
     13       8.7756     -0.00000
     14       8.9134     -0.00000
     15       9.4106     -0.00000
     16       9.5332     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7244      2.00000
      2      -3.6445      2.00000
      3      -1.6462      2.00000
      4      -0.1170      2.00000
      5       2.0952      2.00000
      6       2.6297      2.00000
      7       3.8703      2.00000
      8       4.1957      2.00000
      9       5.5208      2.00000
     10       5.9636      2.06557
     11       7.3728     -0.00000
     12       7.8372     -0.00000
     13       8.7053     -0.00000
     14       9.1364     -0.00000
     15       9.3262     -0.00000
     16       9.9027     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3948      2.00000
      2      -3.3230      2.00000
      3      -2.3587      2.00000
      4      -0.5724      2.00000
      5       2.2343      2.00000
      6       2.4716      2.00000
      7       3.8093      2.00000
      8       4.8771      2.00000
      9       5.2017      2.00000
     10       5.5964      2.00006
     11       6.8729     -0.00007
     12       8.0553     -0.00000
     13       8.2439     -0.00000
     14       8.8006     -0.00000
     15       9.6199     -0.00000
     16      10.4412     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8562      2.00000
      2      -3.2759      2.00000
      3      -2.7769      2.00000
      4      -1.2989      2.00000
      5       2.5543      2.00000
      6       2.7516      2.00000
      7       4.0067      2.00000
      8       4.4934      2.00000
      9       4.6415      2.00000
     10       5.3321      2.00000
     11       6.7373     -0.00234
     12       7.9961     -0.00000
     13       8.4416     -0.00000
     14       8.6141     -0.00000
     15       9.4932     -0.00000
     16      10.1606     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1314      2.00000
      2      -4.1314      2.00000
      3      -2.0898      2.00000
      4      -2.0898      2.00000
      5       2.9722      2.00000
      6       2.9722      2.00000
      7       3.8651      2.00000
      8       3.8651      2.00000
      9       4.9335      2.00000
     10       4.9335      2.00000
     11       7.1645     -0.00000
     12       7.1645     -0.00000
     13       9.0530     -0.00000
     14       9.0530     -0.00000
     15       9.3461     -0.00000
     16       9.3461     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5630      2.00000
      2      -3.5235      2.00000
      3      -2.1269      2.00000
      4      -0.3680      2.00000
      5       1.9519      2.00000
      6       3.2657      2.00000
      7       3.8923      2.00000
      8       4.9402      2.00000
      9       5.1779      2.00000
     10       6.0816      1.96995
     11       7.3884     -0.00000
     12       7.6393     -0.00000
     13       7.7088     -0.00000
     14       8.6507     -0.00000
     15       8.9733     -0.00000
     16       9.9413     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4553      2.00000
      2      -3.4165      2.00000
      3      -2.2229      2.00000
      4      -0.4578      2.00000
      5       2.0458      2.00000
      6       2.4577      2.00000
      7       3.9199      2.00000
      8       4.9387      2.00000
      9       5.5936      2.00005
     10       5.8620      2.02320
     11       6.6519     -0.01264
     12       7.5698     -0.00000
     13       8.1232     -0.00000
     14       9.0950     -0.00000
     15       9.2945     -0.00000
     16      10.0596     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1367      2.00000
      2      -3.1012      2.00000
      3      -2.5799      2.00000
      4      -0.7572      2.00000
      5       1.8452      2.00000
      6       2.3558      2.00000
      7       3.2208      2.00000
      8       4.5093      2.00000
      9       5.0864      2.00000
     10       5.7061      2.00111
     11       6.7883     -0.00070
     12       7.8527     -0.00000
     13       8.5536     -0.00000
     14       9.3553     -0.00000
     15      10.2361     -0.00000
     16      10.3323     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6235      2.00000
      2      -3.2164      2.00000
      3      -2.5973      2.00000
      4      -1.2857      2.00000
      5       1.7976      2.00000
      6       2.6277      2.00000
      7       3.1593      2.00000
      8       3.6012      2.00000
      9       4.3243      2.00000
     10       4.8981      2.00000
     11       7.7191     -0.00000
     12       8.2492     -0.00000
     13       9.1735     -0.00000
     14       9.5817     -0.00000
     15       9.9734     -0.00000
     16      10.7618     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9544      2.00000
      2      -3.9544      2.00000
      3      -1.9554      2.00000
      4      -1.9554      2.00000
      5       2.2182      2.00000
      6       2.2182      2.00000
      7       3.4805      2.00000
      8       3.4805      2.00000
      9       4.0894      2.00000
     10       4.0894      2.00000
     11       8.4676     -0.00000
     12       8.4676     -0.00000
     13       9.1038     -0.00000
     14       9.1038     -0.00000
     15      10.6217     -0.00000
     16      10.6217     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1510      2.00000
      2      -3.3931      2.00000
      3      -2.7680      2.00000
      4      -0.8989      2.00000
      5       2.1616      2.00000
      6       3.7623      2.00000
      7       4.4480      2.00000
      8       4.9616      2.00000
      9       5.1682      2.00000
     10       6.2212      1.13945
     11       6.5002     -0.06882
     12       6.7447     -0.00198
     13       7.6435     -0.00000
     14       8.1352     -0.00000
     15       8.2551     -0.00000
     16      10.3031     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0492      2.00000
      2      -3.3008      2.00000
      3      -2.7608      2.00000
      4      -0.9092      2.00000
      5       2.2316      2.00000
      6       2.6678      2.00000
      7       4.1148      2.00000
      8       4.8191      2.00000
      9       5.1949      2.00000
     10       5.8150      2.01089
     11       6.4698     -0.06952
     12       7.2829     -0.00000
     13       8.0967     -0.00000
     14       8.4202     -0.00000
     15       9.2088     -0.00000
     16      10.2814     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7520      2.00000
      2      -3.0980      2.00000
      3      -2.7383      2.00000
      4      -1.0091      2.00000
      5       1.6765      2.00000
      6       2.3901      2.00000
      7       3.2514      2.00000
      8       3.6388      2.00000
      9       4.7744      2.00000
     10       5.2016      2.00000
     11       7.3402     -0.00000
     12       7.8001     -0.00000
     13       9.1908     -0.00000
     14       9.6182     -0.00000
     15       9.7755     -0.00000
     16      10.4369     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2892      2.00000
      2      -3.2436      2.00000
      3      -2.4112      2.00000
      4      -1.3289      2.00000
      5       1.2914      2.00000
      6       2.1163      2.00000
      7       2.8270      2.00000
      8       3.3173      2.00000
      9       3.8980      2.00000
     10       4.5630      2.00000
     11       7.6094     -0.00000
     12       8.7140     -0.00000
     13       9.3564     -0.00000
     14      10.1178     -0.00000
     15      10.7821     -0.00000
     16      11.1190     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7340      2.00000
      2      -3.7340      2.00000
      3      -1.8566      2.00000
      4      -1.8566      2.00000
      5       1.5147      2.00000
      6       1.5147      2.00000
      7       3.0491      2.00000
      8       3.0491      2.00000
      9       3.9410      2.00000
     10       3.9410      2.00000
     11       8.1102     -0.00000
     12       8.1102     -0.00000
     13      10.1882     -0.00000
     14      10.1882     -0.00000
     15      11.0946     -0.00000
     16      11.0946     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8425      2.00000
      2      -3.6274      2.00000
      3      -2.8975      2.00000
      4      -1.0788      2.00000
      5       2.4871      2.00000
      6       4.1317      2.00000
      7       4.3636      2.00000
      8       5.1392      2.00000
      9       5.1567      2.00000
     10       5.4895      2.00000
     11       6.3057      0.46023
     12       6.8774     -0.00006
     13       7.1974     -0.00000
     14       8.0225     -0.00000
     15       8.1234     -0.00000
     16      10.2304     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7462      2.00000
      2      -3.5530      2.00000
      3      -2.8417      2.00000
      4      -1.0700      2.00000
      5       2.4636      2.00000
      6       3.0704      2.00000
      7       3.9508      2.00000
      8       4.3349      2.00000
      9       4.9177      2.00000
     10       6.0223      2.06278
     11       6.6339     -0.01700
     12       6.9774     -0.00000
     13       7.7951     -0.00000
     14       8.4839     -0.00000
     15       9.1573     -0.00000
     16      10.1015     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4689      2.00000
      2      -3.3854      2.00000
      3      -2.6774      2.00000
      4      -1.1144      2.00000
      5       1.7698      2.00000
      6       2.4150      2.00000
      7       3.2023      2.00000
      8       3.5695      2.00000
      9       4.5602      2.00000
     10       4.7705      2.00000
     11       7.2843     -0.00000
     12       8.3965     -0.00000
     13       9.0165     -0.00000
     14       9.1038     -0.00000
     15       9.8929     -0.00000
     16      10.7171     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0555      2.00000
      2      -3.3434      2.00000
      3      -2.3568      2.00000
      4      -1.3757      2.00000
      5       1.1959      2.00000
      6       1.7625      2.00000
      7       2.7166      2.00000
      8       3.6104      2.00000
      9       3.6582      2.00000
     10       4.4523      2.00000
     11       7.2652     -0.00000
     12       8.2639     -0.00000
     13       9.8654     -0.00000
     14      10.3808     -0.00000
     15      10.7592     -0.00000
     16      11.1778     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6138      2.00000
      2      -3.6138      2.00000
      3      -1.8620      2.00000
      4      -1.8620      2.00000
      5       1.2452      2.00000
      6       1.2452      2.00000
      7       2.8855      2.00000
      8       2.8855      2.00000
      9       4.0767      2.00000
     10       4.0767      2.00000
     11       7.6049     -0.00000
     12       7.6049     -0.00000
     13      10.4764     -0.00000
     14      10.4764     -0.00000
     15      11.3807     -0.00000
     16      11.3807     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1046      2.00000
      2      -3.4033      2.00000
      3      -2.9741      2.00000
      4      -0.6982      2.00000
      5       2.5486      2.00000
      6       3.7962      2.00000
      7       4.1671      2.00000
      8       4.8087      2.00000
      9       5.1922      2.00000
     10       6.1300      1.78104
     11       6.3475      0.20848
     12       6.4510     -0.06142
     13       7.2886     -0.00000
     14       8.5385     -0.00000
     15       8.5516     -0.00000
     16       9.9653     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0029      2.00000
      2      -3.3095      2.00000
      3      -2.9515      2.00000
      4      -0.7504      2.00000
      5       2.4394      2.00000
      6       2.9764      2.00000
      7       4.1067      2.00000
      8       4.3614      2.00000
      9       4.8380      2.00000
     10       5.8787      2.02924
     11       6.6203     -0.02099
     12       7.2669     -0.00000
     13       8.0641     -0.00000
     14       8.1628     -0.00000
     15       9.0772     -0.00000
     16      10.3159     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7064      2.00000
      2      -3.1107      2.00000
      3      -2.8714      2.00000
      4      -0.9737      2.00000
      5       1.7488      2.00000
      6       2.8411      2.00000
      7       3.1911      2.00000
      8       3.4970      2.00000
      9       4.5649      2.00000
     10       5.2962      2.00000
     11       7.2423     -0.00000
     12       7.7081     -0.00000
     13       8.7088     -0.00000
     14       9.2745     -0.00000
     15       9.8011     -0.00000
     16      11.0249     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2468      2.00000
      2      -3.2493      2.00000
      3      -2.4838      2.00000
      4      -1.4008      2.00000
      5       1.3412      2.00000
      6       2.0915      2.00000
      7       2.9191      2.00000
      8       3.5792      2.00000
      9       4.1808      2.00000
     10       4.4491      2.00000
     11       7.2925     -0.00000
     12       7.9518     -0.00000
     13       9.1318     -0.00000
     14      10.3716     -0.00000
     15      10.7837     -0.00000
     16      11.0399     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7043      2.00000
      2      -3.7043      2.00000
      3      -1.9371      2.00000
      4      -1.9371      2.00000
      5       1.4585      2.00000
      6       1.4585      2.00000
      7       3.3101      2.00000
      8       3.3101      2.00000
      9       4.0736      2.00000
     10       4.0736      2.00000
     11       7.5225     -0.00000
     12       7.5225     -0.00000
     13       9.9845     -0.00000
     14       9.9845     -0.00000
     15      11.1654     -0.00000
     16      11.1654     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5226      2.00000
      2      -3.6016      2.00000
      3      -2.2854      2.00000
      4      -0.1374      2.00000
      5       2.3661      2.00000
      6       3.2984      2.00000
      7       3.8530      2.00000
      8       4.9124      2.00000
      9       5.1208      2.00000
     10       5.5436      2.00001
     11       7.0079     -0.00000
     12       7.3736     -0.00000
     13       7.5466     -0.00000
     14       8.6071     -0.00000
     15       9.4203     -0.00000
     16      10.0194     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4149      2.00000
      2      -3.4958      2.00000
      3      -2.3473      2.00000
      4      -0.3195      2.00000
      5       2.3797      2.00000
      6       2.6569      2.00000
      7       4.0193      2.00000
      8       4.6362      2.00000
      9       5.2173      2.00000
     10       5.7435      2.00263
     11       6.5926     -0.03089
     12       7.3024     -0.00000
     13       8.3719     -0.00000
     14       8.6811     -0.00000
     15       8.9722     -0.00000
     16      10.5886     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0966      2.00000
      2      -3.1858      2.00000
      3      -2.6197      2.00000
      4      -0.7911      2.00000
      5       1.9320      2.00000
      6       2.8253      2.00000
      7       3.4280      2.00000
      8       4.0880      2.00000
      9       4.9686      2.00000
     10       5.8726      2.02691
     11       6.7029     -0.00486
     12       7.6959     -0.00000
     13       8.3049     -0.00000
     14       8.5301     -0.00000
     15      10.1859     -0.00000
     16      10.7977     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5847      2.00000
      2      -3.2067      2.00000
      3      -2.6774      2.00000
      4      -1.3868      2.00000
      5       1.7693      2.00000
      6       2.9434      2.00000
      7       3.2864      2.00000
      8       3.6138      2.00000
      9       4.5139      2.00000
     10       5.1030      2.00000
     11       7.5108     -0.00000
     12       7.6584     -0.00000
     13       8.3834     -0.00000
     14       9.4043     -0.00000
     15       9.8589     -0.00000
     16      10.9187     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9209      2.00000
      2      -3.9209      2.00000
      3      -2.0503      2.00000
      4      -2.0503      2.00000
      5       2.1406      2.00000
      6       2.1406      2.00000
      7       3.8586      2.00000
      8       3.8586      2.00000
      9       4.2533      2.00000
     10       4.2533      2.00000
     11       7.8167     -0.00000
     12       7.8167     -0.00000
     13       8.8338     -0.00000
     14       8.8338     -0.00000
     15      10.4386     -0.00000
     16      10.4386     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8134      2.00000
      2      -3.8062      2.00000
      3      -1.4850      2.00000
      4       0.1773      2.00000
      5       2.3459      2.00000
      6       2.9561      2.00000
      7       3.5662      2.00000
      8       4.6565      2.00000
      9       4.7468      2.00000
     10       5.7223      2.00163
     11       7.4317     -0.00000
     12       7.9891     -0.00000
     13       8.4924     -0.00000
     14       8.5074     -0.00000
     15       9.9805     -0.00000
     16      10.0856     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7025      2.00000
      2      -3.6977      2.00000
      3      -1.7079      2.00000
      4      -0.0726      2.00000
      5       2.3412      2.00000
      6       2.7356      2.00000
      7       4.0157      2.00000
      8       4.1668      2.00000
      9       5.4118      2.00000
     10       5.6373      2.00018
     11       7.0976     -0.00000
     12       7.6169     -0.00000
     13       8.3794     -0.00000
     14       9.1439     -0.00000
     15       9.4639     -0.00000
     16      10.2817     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3729      2.00000
      2      -3.3784      2.00000
      3      -2.3594      2.00000
      4      -0.6293      2.00000
      5       2.2541      2.00000
      6       2.7764      2.00000
      7       4.1890      2.00000
      8       4.5257      2.00000
      9       5.2300      2.00000
     10       5.4894      2.00000
     11       6.6937     -0.00585
     12       7.8564     -0.00000
     13       8.3225     -0.00000
     14       8.6124     -0.00000
     15       9.2789     -0.00000
     16      10.3201     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8347      2.00000
      2      -3.2681      2.00000
      3      -2.8226      2.00000
      4      -1.3646      2.00000
      5       2.4114      2.00000
      6       3.2430      2.00000
      7       3.8096      2.00000
      8       4.6755      2.00000
      9       4.7163      2.00000
     10       5.5111      2.00000
     11       6.7687     -0.00113
     12       8.0269     -0.00000
     13       8.2449     -0.00000
     14       8.3668     -0.00000
     15       8.5645     -0.00000
     16       9.9112     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1115      2.00000
      2      -4.1115      2.00000
      3      -2.1477      2.00000
      4      -2.1477      2.00000
      5       2.9822      2.00000
      6       2.9822      2.00000
      7       3.9219      2.00000
      8       3.9219      2.00000
      9       5.2514      2.00000
     10       5.2514      2.00000
     11       7.2237     -0.00000
     12       7.2237     -0.00000
     13       8.3843     -0.00000
     14       8.3843     -0.00000
     15       9.0649     -0.00000
     16       9.0649     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7690      2.00000
      2      -4.2385      2.00000
      3      -1.0387      2.00000
      4       0.4539      2.00000
      5       3.0092      2.00000
      6       3.0264      2.00000
      7       3.4491      2.00000
      8       4.2355      2.00000
      9       4.3039      2.00000
     10       5.1973      2.00000
     11       7.3025     -0.00000
     12       7.9738     -0.00000
     13       8.4920     -0.00000
     14       9.4287     -0.00000
     15      10.0930     -0.00000
     16      10.2267     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6580      2.00000
      2      -4.1267      2.00000
      3      -1.3885      2.00000
      4       0.1438      2.00000
      5       2.9178      2.00000
      6       3.1428      2.00000
      7       3.5762      2.00000
      8       4.3844      2.00000
      9       4.5518      2.00000
     10       5.3651      2.00000
     11       7.1872     -0.00000
     12       8.1968     -0.00000
     13       8.3926     -0.00000
     14       8.7617     -0.00000
     15       9.7401     -0.00000
     16      10.1734     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3278      2.00000
      2      -3.7955      2.00000
      3      -2.2057      2.00000
      4      -0.6425      2.00000
      5       3.0203      2.00000
      6       3.4833      2.00000
      7       3.9024      2.00000
      8       4.6291      2.00000
      9       5.0033      2.00000
     10       5.7100      2.00122
     11       6.6687     -0.00939
     12       7.5237     -0.00000
     13       7.7410     -0.00000
     14       8.7169     -0.00000
     15       9.4253     -0.00000
     16       9.6389     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7876      2.00000
      2      -3.3300      2.00000
      3      -3.0708      2.00000
      4      -1.5912      2.00000
      5       3.4457      2.00000
      6       3.9860      2.00000
      7       4.3477      2.00000
      8       4.7368      2.00000
      9       5.2673      2.00000
     10       5.5375      2.00001
     11       6.5175     -0.06363
     12       6.7013     -0.00502
     13       7.1512     -0.00000
     14       8.4314     -0.00000
     15       8.5495     -0.00000
     16       8.8350     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0592      2.00000
      2      -4.0591      2.00000
      3      -2.4823      2.00000
      4      -2.4823      2.00000
      5       4.0274      2.00000
      6       4.0274      2.00000
      7       4.7090      2.00000
      8       4.7090      2.00000
      9       5.1418      2.00000
     10       5.1418      2.00000
     11       6.5014     -0.06855
     12       6.5014     -0.06855
     13       7.5494     -0.00000
     14       7.5494     -0.00000
     15       8.4042     -0.00000
     16       8.4042     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6819      2.00000
      2      -4.1349      2.00000
      3      -1.3725      2.00000
      4       0.2577      2.00000
      5       2.7984      2.00000
      6       3.1166      2.00000
      7       3.5466      2.00000
      8       4.3448      2.00000
      9       4.5215      2.00000
     10       5.5203      2.00000
     11       7.2811     -0.00000
     12       8.1631     -0.00000
     13       8.6436     -0.00000
     14       8.8280     -0.00000
     15       9.5574     -0.00000
     16       9.8805     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5720      2.00000
      2      -4.0238      2.00000
      3      -1.6169      2.00000
      4       0.0076      2.00000
      5       2.6280      2.00000
      6       2.9431      2.00000
      7       3.7461      2.00000
      8       4.1964      2.00000
      9       5.2381      2.00000
     10       5.7091      2.00119
     11       7.0755     -0.00000
     12       7.4666     -0.00000
     13       8.5357     -0.00000
     14       9.0926     -0.00000
     15       9.5168     -0.00000
     16      10.0245     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2454      2.00000
      2      -3.6951      2.00000
      3      -2.2781      2.00000
      4      -0.6653      2.00000
      5       2.4647      2.00000
      6       3.2063      2.00000
      7       3.6252      2.00000
      8       4.8311      2.00000
      9       5.4814      2.00000
     10       5.7772      2.00534
     11       6.5634     -0.04351
     12       7.0115     -0.00000
     13       8.2819     -0.00000
     14       8.8509     -0.00000
     15       9.1795     -0.00000
     16      10.3050     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7132      2.00000
      2      -3.2603      2.00000
      3      -3.0307      2.00000
      4      -1.5430      2.00000
      5       2.7582      2.00000
      6       3.5652      2.00000
      7       3.9195      2.00000
      8       4.5339      2.00000
      9       5.1970      2.00000
     10       5.3997      2.00000
     11       6.6646     -0.01012
     12       7.1005     -0.00000
     13       7.9939     -0.00000
     14       8.3823     -0.00000
     15       8.7843     -0.00000
     16      10.0832     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0019      2.00000
      2      -4.0019      2.00000
      3      -2.4036      2.00000
      4      -2.4036      2.00000
      5       3.3641      2.00000
      6       3.3641      2.00000
      7       4.1973      2.00000
      8       4.1973      2.00000
      9       5.0421      2.00000
     10       5.0421      2.00000
     11       7.0957     -0.00000
     12       7.0957     -0.00000
     13       7.8338     -0.00000
     14       7.8338     -0.00000
     15       9.3236     -0.00000
     16       9.3236     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4101      2.00000
      2      -3.8848      2.00000
      3      -2.1360      2.00000
      4      -0.3041      2.00000
      5       2.7724      2.00000
      6       3.4461      2.00000
      7       3.9082      2.00000
      8       4.6204      2.00000
      9       4.8512      2.00000
     10       6.0295      2.05781
     11       6.9883     -0.00000
     12       7.5250     -0.00000
     13       7.6459     -0.00000
     14       8.5839     -0.00000
     15       9.0957     -0.00000
     16       9.6465     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3036      2.00000
      2      -3.7758      2.00000
      3      -2.2182      2.00000
      4      -0.4182      2.00000
      5       2.4863      2.00000
      6       2.8484      2.00000
      7       3.7427      2.00000
      8       4.9675      2.00000
      9       5.4598      2.00000
     10       6.0356      2.05242
     11       6.3909      0.03855
     12       7.0328     -0.00000
     13       8.0544     -0.00000
     14       9.0320     -0.00000
     15       9.4766     -0.00000
     16       9.7188     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9891      2.00000
      2      -3.4546      2.00000
      3      -2.5300      2.00000
      4      -0.8139      2.00000
      5       1.8520      2.00000
      6       2.7916      2.00000
      7       3.4209      2.00000
      8       4.4785      2.00000
      9       5.5038      2.00000
     10       5.6975      2.00090
     11       6.7666     -0.00119
     12       7.1143     -0.00000
     13       8.5756     -0.00000
     14       9.3110     -0.00000
     15       9.6903     -0.00000
     16      10.1674     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4848      2.00000
      2      -3.1528      2.00000
      3      -2.8949      2.00000
      4      -1.4782      2.00000
      5       1.7909      2.00000
      6       2.8903      2.00000
      7       3.1471      2.00000
      8       3.8758      2.00000
      9       4.7789      2.00000
     10       5.3270      2.00000
     11       7.3614     -0.00000
     12       7.8085     -0.00000
     13       8.7532     -0.00000
     14       9.4079     -0.00000
     15       9.6991     -0.00000
     16      10.6056     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8341      2.00000
      2      -3.8341      2.00000
      3      -2.2351      2.00000
      4      -2.2351      2.00000
      5       2.2592      2.00000
      6       2.2592      2.00000
      7       3.4903      2.00000
      8       3.4903      2.00000
      9       4.8065      2.00000
     10       4.8065      2.00000
     11       7.9281     -0.00000
     12       7.9281     -0.00000
     13       8.8154     -0.00000
     14       8.8154     -0.00000
     15      10.5083     -0.00000
     16      10.5083     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9982      2.00000
      2      -3.5982      2.00000
      3      -2.9146      2.00000
      4      -0.9423      2.00000
      5       2.9890      2.00000
      6       3.9467      2.00000
      7       4.4487      2.00000
      8       4.9347      2.00000
      9       4.9821      2.00000
     10       6.3759      0.08673
     11       6.5957     -0.02965
     12       6.6448     -0.01424
     13       6.7844     -0.00077
     14       7.9675     -0.00000
     15       8.2805     -0.00000
     16       9.3901     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8982      2.00000
      2      -3.4919      2.00000
      3      -2.9076      2.00000
      4      -0.9555      2.00000
      5       2.7443      2.00000
      6       2.9022      2.00000
      7       4.0633      2.00000
      8       4.7877      2.00000
      9       5.4558      2.00000
     10       5.8999      2.03804
     11       6.3428      0.23281
     12       6.8651     -0.00009
     13       7.9166     -0.00000
     14       8.1964     -0.00000
     15       9.2648     -0.00000
     16       9.5349     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6070      2.00000
      2      -3.1803      2.00000
      3      -2.9457      2.00000
      4      -1.0790      2.00000
      5       1.7281      2.00000
      6       2.4533      2.00000
      7       3.3455      2.00000
      8       3.9295      2.00000
      9       4.9459      2.00000
     10       5.5297      2.00001
     11       7.1548     -0.00000
     12       7.7018     -0.00000
     13       9.0957     -0.00000
     14       9.3591     -0.00000
     15       9.7641     -0.00000
     16       9.9804     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1578      2.00000
      2      -3.1761      2.00000
      3      -2.6828      2.00000
      4      -1.4660      2.00000
      5       1.2748      2.00000
      6       2.0905      2.00000
      7       2.4861      2.00000
      8       3.5322      2.00000
      9       4.5004      2.00000
     10       5.3002      2.00000
     11       7.6346     -0.00000
     12       8.7088     -0.00000
     13       9.2110     -0.00000
     14       9.6363     -0.00000
     15      10.4625     -0.00000
     16      10.6542     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6297      2.00000
      2      -3.6297      2.00000
      3      -2.0674      2.00000
      4      -2.0674      2.00000
      5       1.4680      2.00000
      6       1.4680      2.00000
      7       2.7832      2.00000
      8       2.7832      2.00000
      9       4.8800      2.00000
     10       4.8800      2.00000
     11       8.2365     -0.00000
     12       8.2365     -0.00000
     13       9.6288     -0.00000
     14       9.6288     -0.00000
     15      10.7359     -0.00000
     16      10.7359     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6893      2.00000
      2      -3.5841      2.00000
      3      -3.2511      2.00000
      4      -1.1928      2.00000
      5       3.2384      2.00000
      6       4.3223      2.00000
      7       4.7482      2.00000
      8       5.0367      2.00000
      9       5.2410      2.00000
     10       5.4773      2.00000
     11       6.0553      2.02698
     12       6.5335     -0.05715
     13       7.0218     -0.00000
     14       7.5716     -0.00000
     15       7.9788     -0.00000
     16       9.3894     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5952      2.00000
      2      -3.4965      2.00000
      3      -3.1963      2.00000
      4      -1.1800      2.00000
      5       2.8903      2.00000
      6       3.2158      2.00000
      7       4.2299      2.00000
      8       4.4186      2.00000
      9       5.1068      2.00000
     10       5.8952      2.03599
     11       6.5624     -0.04398
     12       6.7479     -0.00184
     13       7.4693     -0.00000
     14       8.3402     -0.00000
     15       9.0760     -0.00000
     16       9.4522     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3261      2.00000
      2      -3.3085      2.00000
      3      -3.0087      2.00000
      4      -1.2179      2.00000
      5       1.8621      2.00000
      6       2.3495      2.00000
      7       2.9901      2.00000
      8       4.2864      2.00000
      9       4.5597      2.00000
     10       5.2590      2.00000
     11       6.9889     -0.00000
     12       8.5575     -0.00000
     13       8.7039     -0.00000
     14       9.4870     -0.00000
     15       9.7321     -0.00000
     16      10.0804     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9309      2.00000
      2      -3.2797      2.00000
      3      -2.5885      2.00000
      4      -1.4905      2.00000
      5       1.1911      2.00000
      6       1.6918      2.00000
      7       2.3023      2.00000
      8       3.3374      2.00000
      9       4.6803      2.00000
     10       5.2070      2.00000
     11       7.5093     -0.00000
     12       8.6882     -0.00000
     13       9.5494     -0.00000
     14       9.7894     -0.00000
     15      10.4200     -0.00000
     16      10.5919     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5225      2.00000
      2      -3.5225      2.00000
      3      -2.0180      2.00000
      4      -2.0180      2.00000
      5       1.1699      2.00000
      6       1.1699      2.00000
      7       2.5493      2.00000
      8       2.5493      2.00000
      9       5.0010      2.00000
     10       5.0010      2.00000
     11       8.1265     -0.00000
     12       8.1265     -0.00000
     13       9.5883     -0.00000
     14       9.5883     -0.00000
     15      10.9083     -0.00000
     16      10.9083     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9591      2.00000
      2      -3.6367      2.00000
      3      -3.0107      2.00000
      4      -0.8240      2.00000
      5       3.2566      2.00000
      6       3.9765      2.00000
      7       4.5581      2.00000
      8       4.8820      2.00000
      9       4.9323      2.00000
     10       5.7922      2.00717
     11       6.2544      0.85994
     12       6.4369     -0.04942
     13       6.9180     -0.00002
     14       8.1791     -0.00000
     15       8.4472     -0.00000
     16       9.8064     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8593      2.00000
      2      -3.5310      2.00000
      3      -2.9942      2.00000
      4      -0.8583      2.00000
      5       2.6239      2.00000
      6       3.3432      2.00000
      7       4.4014      2.00000
      8       4.5796      2.00000
      9       4.8375      2.00000
     10       5.8944      2.03564
     11       6.3151      0.39654
     12       6.6632     -0.01037
     13       7.9959     -0.00000
     14       8.1342     -0.00000
     15       9.3583     -0.00000
     16       9.8444     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5690      2.00000
      2      -3.2213      2.00000
      3      -3.0017      2.00000
      4      -1.0479      2.00000
      5       1.7263      2.00000
      6       2.6172      2.00000
      7       3.2628      2.00000
      8       4.3458      2.00000
      9       4.8160      2.00000
     10       5.2865      2.00000
     11       6.6741     -0.00851
     12       7.9152     -0.00000
     13       9.1468     -0.00000
     14       9.2689     -0.00000
     15       9.5973     -0.00000
     16      10.2268     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1233      2.00000
      2      -3.1850      2.00000
      3      -2.7298      2.00000
      4      -1.5022      2.00000
      5       1.2790      2.00000
      6       2.0901      2.00000
      7       2.5216      2.00000
      8       3.7369      2.00000
      9       4.7866      2.00000
     10       5.1532      2.00000
     11       7.1928     -0.00000
     12       8.3031     -0.00000
     13       9.4179     -0.00000
     14       9.7056     -0.00000
     15      10.0876     -0.00000
     16      10.7030     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6071      2.00000
      2      -3.6071      2.00000
      3      -2.1191      2.00000
      4      -2.1191      2.00000
      5       1.4270      2.00000
      6       1.4270      2.00000
      7       2.9239      2.00000
      8       2.9239      2.00000
      9       5.0373      2.00000
     10       5.0373      2.00000
     11       7.7483     -0.00000
     12       7.7483     -0.00000
     13       9.5933     -0.00000
     14       9.5933     -0.00000
     15      10.6066     -0.00000
     16      10.6066     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3761      2.00000
      2      -3.9429      2.00000
      3      -2.2226      2.00000
      4      -0.1644      2.00000
      5       3.0729      2.00000
      6       3.4752      2.00000
      7       4.0124      2.00000
      8       4.5914      2.00000
      9       4.9409      2.00000
     10       5.3538      2.00000
     11       6.5686     -0.04116
     12       7.4568     -0.00000
     13       7.5363     -0.00000
     14       8.5363     -0.00000
     15       9.3549     -0.00000
     16      10.2391     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2697      2.00000
      2      -3.8345      2.00000
      3      -2.2860      2.00000
      4      -0.3294      2.00000
      5       2.4519      2.00000
      6       3.2795      2.00000
      7       3.9874      2.00000
      8       4.7637      2.00000
      9       5.0347      2.00000
     10       5.8546      2.02081
     11       6.3502      0.19527
     12       6.7106     -0.00415
     13       8.2171     -0.00000
     14       8.9568     -0.00000
     15       9.2364     -0.00000
     16      10.3198     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9557      2.00000
      2      -3.5158      2.00000
      3      -2.5500      2.00000
      4      -0.8260      2.00000
      5       1.8519      2.00000
      6       2.9892      2.00000
      7       3.9938      2.00000
      8       4.1869      2.00000
      9       5.1389      2.00000
     10       5.7598      2.00374
     11       6.3619      0.14188
     12       7.3124     -0.00000
     13       8.5131     -0.00000
     14       8.8242     -0.00000
     15       9.9746     -0.00000
     16      10.2078     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4528      2.00000
      2      -3.1670      2.00000
      3      -2.9260      2.00000
      4      -1.5360      2.00000
      5       1.7467      2.00000
      6       2.9896      2.00000
      7       3.2401      2.00000
      8       4.2035      2.00000
      9       4.9203      2.00000
     10       5.2765      2.00000
     11       6.7932     -0.00061
     12       7.8425     -0.00000
     13       8.4367     -0.00000
     14       9.3791     -0.00000
     15       9.6207     -0.00000
     16      10.4074     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8077      2.00000
      2      -3.8077      2.00000
      3      -2.2951      2.00000
      4      -2.2951      2.00000
      5       2.1854      2.00000
      6       2.1854      2.00000
      7       3.7511      2.00000
      8       3.7511      2.00000
      9       4.9846      2.00000
     10       4.9846      2.00000
     11       7.3395     -0.00000
     12       7.3395     -0.00000
     13       9.0134     -0.00000
     14       9.0134     -0.00000
     15      10.1138     -0.00000
     16      10.1138     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6634      2.00000
      2      -4.1701      2.00000
      3      -1.4318      2.00000
      4       0.3449      2.00000
      5       3.0091      2.00000
      6       3.1330      2.00000
      7       3.6102      2.00000
      8       4.3239      2.00000
      9       4.7004      2.00000
     10       5.0481      2.00000
     11       7.0065     -0.00000
     12       8.2106     -0.00000
     13       8.2424     -0.00000
     14       8.6187     -0.00000
     15       9.9594     -0.00000
     16      10.1888     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5535      2.00000
      2      -4.0592      2.00000
      3      -1.6515      2.00000
      4       0.0327      2.00000
      5       2.6122      2.00000
      6       3.3363      2.00000
      7       3.8990      2.00000
      8       4.0528      2.00000
      9       5.0669      2.00000
     10       5.5028      2.00000
     11       6.8408     -0.00017
     12       7.3395     -0.00000
     13       8.4060     -0.00000
     14       9.1985     -0.00000
     15       9.5319     -0.00000
     16      10.1944     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2271      2.00000
      2      -3.7313      2.00000
      3      -2.2775      2.00000
      4      -0.6964      2.00000
      5       2.3895      2.00000
      6       3.6248      2.00000
      7       3.9246      2.00000
      8       4.5742      2.00000
      9       5.2211      2.00000
     10       5.6277      2.00014
     11       6.5912     -0.03144
     12       6.8982     -0.00003
     13       8.5243     -0.00000
     14       8.6441     -0.00000
     15       9.0753     -0.00000
     16      10.2771     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6954      2.00000
      2      -3.2817      2.00000
      3      -3.0315      2.00000
      4      -1.5820      2.00000
      5       2.6313      2.00000
      6       4.0308      2.00000
      7       4.1023      2.00000
      8       4.3822      2.00000
      9       5.1508      2.00000
     10       5.4673      2.00000
     11       6.3903      0.04026
     12       7.2091     -0.00000
     13       7.7839     -0.00000
     14       8.4768     -0.00000
     15       8.6312     -0.00000
     16       9.7855     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9859      2.00000
      2      -3.9859      2.00000
      3      -2.4398      2.00000
      4      -2.4398      2.00000
      5       3.2657      2.00000
      6       3.2657      2.00000
      7       4.4736      2.00000
      8       4.4736      2.00000
      9       5.2074      2.00000
     10       5.2074      2.00000
     11       6.6908     -0.00619
     12       6.6908     -0.00619
     13       8.0440     -0.00000
     14       8.0440     -0.00000
     15       9.0124     -0.00000
     16       9.0124     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.890 -67.512   0.030  -0.019  -0.000   0.048  -0.031  -0.000
-67.512 116.690  -0.049   0.032   0.000  -0.079   0.052   0.000
  0.030  -0.049   9.206   0.001  -0.000  14.661   0.002  -0.000
 -0.019   0.032   0.001   9.209  -0.000   0.002  14.666  -0.000
 -0.000   0.000  -0.000  -0.000   9.207  -0.000  -0.000  14.663
  0.048  -0.079  14.661   0.002  -0.000  23.358   0.003  -0.000
 -0.031   0.052   0.002  14.666  -0.000   0.003  23.366  -0.000
 -0.000   0.000  -0.000  -0.000  14.663  -0.000  -0.000  23.362
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.007   0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.010  -0.095   0.065   0.000   0.014  -0.009   0.000   0.000   0.001   0.002   0.000   0.002
  0.010   0.006   0.047  -0.032   0.000  -0.012   0.009   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.095   0.047   2.653  -0.084   0.000  -0.645   0.019   0.000  -0.000  -0.004  -0.035  -0.000  -0.006
  0.065  -0.032  -0.084   2.557   0.000   0.019  -0.644   0.000   0.000   0.059  -0.124  -0.000   0.008
  0.000  -0.000   0.000  -0.000   2.705   0.000   0.000  -0.694   0.107  -0.000   0.000   0.011   0.000
  0.014  -0.012  -0.645   0.019   0.000   0.189  -0.004  -0.000   0.000   0.001   0.007   0.000   0.002
 -0.009   0.009   0.019  -0.644   0.000  -0.004   0.190  -0.000   0.000  -0.015   0.031  -0.000  -0.001
  0.000   0.000   0.000   0.000  -0.694   0.000  -0.000   0.209  -0.027   0.000  -0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.107  -0.000   0.000  -0.027   0.017   0.000  -0.000   0.002  -0.000
  0.001  -0.000  -0.004   0.059   0.000   0.001  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.000  -0.035  -0.124   0.000   0.007   0.031  -0.000  -0.000  -0.003   0.015   0.000  -0.002
  0.000   0.000  -0.000   0.000   0.011   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.008   0.000   0.002  -0.001   0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.34486    -7.34486    -7.34486
  Ewald    -182.34981  -203.87205  -239.83440    -0.00000    -2.62936    -0.00000
  Hartree    24.37895    17.66748    -5.06797    -0.00000    -0.25216    -0.00000
  E(xc)     -79.81344   -79.89976   -80.13359     0.00000     0.00100     0.00000
  Local    -150.23105  -124.06584   -65.11783     0.00000     1.74629     0.00000
  n-local   331.28658   331.45739   332.04900     0.39757     0.23510    -0.58245
  augment   -68.40935   -68.83637   -68.89336    -0.00000    -0.22455     0.00000
  Kinetic   132.32371   135.31417   134.55277     0.77617     1.10332    -0.37312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15927     0.42016     0.20976     0.00000    -0.02036     0.00000
  in kB      -1.96540     5.18499     2.58855     0.00000    -0.25126     0.00000
  external pressure =        1.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.83
      direct lattice vectors                 reciprocal lattice vectors
     4.438889880  0.000000000  0.000000000     0.225281552  0.000000000  0.000000000
     0.000000000  4.507191185 -0.214453832     0.000000000  0.220220999 -0.034608173
     0.000000000  1.012245484  6.441187007     0.000000000  0.007332070  0.154098638

  length of vectors
     4.438889880  4.512290197  6.520240102     0.225281552  0.222923785  0.154272971


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.458E-13 0.855E+01 -.254E+02   -.341E-14 -.126E+02 0.281E+02   0.000E+00 0.404E+01 -.263E+01   -.183E-14 -.674E-04 0.186E-03
   -.427E-13 -.555E+01 -.292E+02   0.384E-14 0.895E+01 0.341E+02   -.136E-19 -.331E+01 -.478E+01   0.158E-14 -.377E-03 0.561E-03
   -.470E-13 0.555E+01 0.292E+02   0.130E-14 -.895E+01 -.341E+02   0.136E-19 0.331E+01 0.478E+01   -.166E-14 0.377E-03 -.561E-03
   -.278E-13 -.855E+01 0.254E+02   -.963E-15 0.126E+02 -.281E+02   0.000E+00 -.404E+01 0.263E+01   0.143E-14 0.674E-04 -.186E-03
 -----------------------------------------------------------------------------------------------
   -.163E-12 0.285E-05 0.197E-04   0.766E-15 0.000E+00 0.000E+00   0.000E+00 0.888E-15 0.000E+00   -.480E-15 -.107E-09 -.138E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32917      3.70575      4.20156         0.000000      0.002551      0.020616
      1.10972      1.10349      4.85626         0.000000      0.093473      0.124004
      3.32917      4.41595      1.37047         0.000000     -0.093473     -0.124004
      1.10972      1.81368      2.02517         0.000000     -0.002551     -0.020616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11624062 eV

  energy  without entropy=      -16.11980341  energy(sigma->0) =      -16.11742822
 
 d Force = 0.6551115E-03[-0.531E-03, 0.184E-02]  d Energy = 0.1022421E-02-0.367E-03
 d Force =-0.1671320E+01[-0.170E+01,-0.164E+01]  d Ewald  =-0.2245987E+01 0.575E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.7285: real time    4.7852


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0091: real time    0.0122
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8623: real time    0.8637
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8833: real time    0.8877

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.9808268E-03  (-0.4620543E-02)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2034893 magnetization 

 Broyden mixing:
  rms(total) = 0.78361E-02    rms(broyden)= 0.78356E-02
  rms(prec ) = 0.15049E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.33382799
  Ewald energy   TEWEN  =      -625.42060115
  -Hartree energ DENC   =       -37.22666476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89798308
  PAW double counting   =      1139.59590584     -923.97288546
  entropy T*S    EENTRO =         0.00362809
  eigenvalues    EBANDS =        22.33243016
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11721480 eV

  energy without entropy =      -16.12084288  energy(sigma->0) =      -16.11842416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0111: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9924: real time    0.9980
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0152: real time    1.0214

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.5156880E-04  (-0.1345829E-03)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2038001 magnetization 

 Broyden mixing:
  rms(total) = 0.49341E-02    rms(broyden)= 0.49341E-02
  rms(prec ) = 0.93514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3772
  1.3772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.33382799
  Ewald energy   TEWEN  =      -625.42060115
  -Hartree energ DENC   =       -37.26520095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90073477
  PAW double counting   =      1140.23767279     -924.61516194
  entropy T*S    EENTRO =         0.00363132
  eigenvalues    EBANDS =        22.37427591
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11716323 eV

  energy without entropy =      -16.12079455  energy(sigma->0) =      -16.11837367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0103: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9304: real time    0.9316
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9524: real time    0.9548

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.9173590E-04  (-0.1606613E-04)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2029010 magnetization 

 Broyden mixing:
  rms(total) = 0.10946E-02    rms(broyden)= 0.10946E-02
  rms(prec ) = 0.20054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6452
  0.9365  2.3538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.33382799
  Ewald energy   TEWEN  =      -625.42060115
  -Hartree energ DENC   =       -37.31237380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90508285
  PAW double counting   =      1138.60490610     -922.98296152
  entropy T*S    EENTRO =         0.00363259
  eigenvalues    EBANDS =        22.42645355
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11707149 eV

  energy without entropy =      -16.12070408  energy(sigma->0) =      -16.11828236


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0027: real time    0.0114
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6684: real time    0.6728
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6829: real time    0.6960

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.1148412E-05  (-0.1573956E-05)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2026880 magnetization 

 Broyden mixing:
  rms(total) = 0.61689E-03    rms(broyden)= 0.61689E-03
  rms(prec ) = 0.80447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6510
  1.0413  1.5691  2.3426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.33382799
  Ewald energy   TEWEN  =      -625.42060115
  -Hartree energ DENC   =       -37.32173964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90612577
  PAW double counting   =      1138.56201670     -922.93962663
  entropy T*S    EENTRO =         0.00363341
  eigenvalues    EBANDS =        22.43641717
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11707034 eV

  energy without entropy =      -16.12070375  energy(sigma->0) =      -16.11828148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0019: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5896: real time    0.5915
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5942: real time    0.6054

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4751654E-06  (-0.2635230E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2026880 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.33382799
  Ewald energy   TEWEN  =      -625.42060115
  -Hartree energ DENC   =       -37.32096318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90617013
  PAW double counting   =      1139.03966335     -923.41659422
  entropy T*S    EENTRO =         0.00363417
  eigenvalues    EBANDS =        22.43500476
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11707082 eV

  energy without entropy =      -16.12070499  energy(sigma->0) =      -16.11828221


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6497       2 -86.7251       3 -86.7251       4 -86.6497
 
 
 
 E-fermi :   6.2248     XC(G=0):  -9.1895     alpha+bet :-11.0128


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0101      2.00000
      2      -3.6332      2.00000
      3      -1.0737      2.00000
      4      -0.1372      2.00000
      5       2.1013      2.00000
      6       2.7360      2.00000
      7       3.6249      2.00000
      8       4.2718      2.00000
      9       4.7567      2.00000
     10       5.9993      2.06762
     11       8.1823     -0.00000
     12       8.6207     -0.00000
     13       8.9636     -0.00000
     14       9.1641     -0.00000
     15       9.2950     -0.00000
     16       9.7427     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8980      2.00000
      2      -3.5249      2.00000
      3      -1.4729      2.00000
      4      -0.2020      2.00000
      5       1.9760      2.00000
      6       2.9132      2.00000
      7       3.5854      2.00000
      8       4.5236      2.00000
      9       4.9464      2.00000
     10       5.6082      2.00012
     11       8.1445     -0.00000
     12       8.5085     -0.00000
     13       9.0034     -0.00000
     14       9.1442     -0.00000
     15       9.2255     -0.00000
     16       9.6514     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5638      2.00000
      2      -3.2066      2.00000
      3      -2.3597      2.00000
      4      -0.5345      2.00000
      5       1.8504      2.00000
      6       3.3011      2.00000
      7       3.7747      2.00000
      8       4.7433      2.00000
      9       5.0927      2.00000
     10       5.2533      2.00000
     11       7.4505     -0.00000
     12       7.7053     -0.00000
     13       9.0073     -0.00000
     14       9.0580     -0.00000
     15       9.5120     -0.00000
     16       9.6989     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0155      2.00000
      2      -3.3683      2.00000
      3      -2.6672      2.00000
      4      -1.2085      2.00000
      5       2.1155      2.00000
      6       3.4419      2.00000
      7       4.2054      2.00000
      8       4.2716      2.00000
      9       5.2874      2.00000
     10       5.4619      2.00000
     11       6.7946     -0.00042
     12       7.0935     -0.00000
     13       8.4508     -0.00000
     14       8.5390     -0.00000
     15       9.4831     -0.00000
     16       9.5667     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2703      2.00000
      2      -4.2703      2.00000
      3      -1.9838      2.00000
      4      -1.9838      2.00000
      5       2.7290      2.00000
      6       2.7290      2.00000
      7       4.7204      2.00000
      8       4.7204      2.00000
      9       4.9968      2.00000
     10       4.9968      2.00000
     11       6.9856     -0.00000
     12       6.9856     -0.00000
     13       8.0083     -0.00000
     14       8.0083     -0.00000
     15       9.5784     -0.00000
     16       9.5784     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9130      2.00000
      2      -3.5570      2.00000
      3      -1.4643      2.00000
      4      -0.1124      2.00000
      5       1.9361      2.00000
      6       2.8512      2.00000
      7       3.6560      2.00000
      8       4.7383      2.00000
      9       4.8500      2.00000
     10       5.7423      2.00339
     11       8.0892     -0.00000
     12       8.3113     -0.00000
     13       8.6070     -0.00000
     14       8.8944     -0.00000
     15       9.4507     -0.00000
     16       9.6868     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8018      2.00000
      2      -3.4496      2.00000
      3      -1.7168      2.00000
      4      -0.2472      2.00000
      5       1.8896      2.00000
      6       2.6816      2.00000
      7       4.0653      2.00000
      8       4.2160      2.00000
      9       5.4312      2.00000
     10       5.5846      2.00006
     11       7.2389     -0.00000
     12       8.2536     -0.00000
     13       8.8567     -0.00000
     14       9.3476     -0.00000
     15       9.3622     -0.00000
     16       9.7601     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4709      2.00000
      2      -3.1339      2.00000
      3      -2.4190      2.00000
      4      -0.6076      2.00000
      5       1.9328      2.00000
      6       2.5345      2.00000
      7       4.1399      2.00000
      8       4.5388      2.00000
      9       4.9644      2.00000
     10       5.5053      2.00000
     11       6.9029     -0.00002
     12       8.2252     -0.00000
     13       8.3285     -0.00000
     14       9.1440     -0.00000
     15       9.5828     -0.00000
     16      10.2731     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9299      2.00000
      2      -3.3329      2.00000
      3      -2.6097      2.00000
      4      -1.2167      2.00000
      5       2.1746      2.00000
      6       2.8215      2.00000
      7       3.6761      2.00000
      8       4.4570      2.00000
      9       4.6772      2.00000
     10       5.4067      2.00000
     11       6.9817     -0.00000
     12       7.9785     -0.00000
     13       8.2443     -0.00000
     14       8.7547     -0.00000
     15       9.5020     -0.00000
     16      10.1284     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2005      2.00000
      2      -4.2005      2.00000
      3      -1.9451      2.00000
      4      -1.9451      2.00000
      5       2.7114      2.00000
      6       2.7114      2.00000
      7       3.6506      2.00000
      8       3.6506      2.00000
      9       5.1854      2.00000
     10       5.1854      2.00000
     11       7.2663     -0.00000
     12       7.2663     -0.00000
     13       8.7226     -0.00000
     14       8.7226     -0.00000
     15       9.5378     -0.00000
     16       9.5378     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6318      2.00000
      2      -3.3623      2.00000
      3      -2.2336      2.00000
      4      -0.3291      2.00000
      5       1.8169      2.00000
      6       3.1852      2.00000
      7       3.9487      2.00000
      8       5.0306      2.00000
      9       5.0919      2.00000
     10       5.6367      2.00026
     11       7.2694     -0.00000
     12       7.4974     -0.00000
     13       8.1113     -0.00000
     14       8.8882     -0.00000
     15       9.1565     -0.00000
     16       9.7997     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5236      2.00000
      2      -3.2575      2.00000
      3      -2.3140      2.00000
      4      -0.4532      2.00000
      5       1.8995      2.00000
      6       2.4991      2.00000
      7       4.1480      2.00000
      8       4.8009      2.00000
      9       5.0219      2.00000
     10       5.7529      2.00424
     11       6.7084     -0.00332
     12       7.8949     -0.00000
     13       8.1703     -0.00000
     14       8.9394     -0.00000
     15       9.4196     -0.00000
     16      10.1330     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2035      2.00000
      2      -2.9505      2.00000
      3      -2.6416      2.00000
      4      -0.7879      2.00000
      5       1.9614      2.00000
      6       2.1532      2.00000
      7       3.4787      2.00000
      8       4.1981      2.00000
      9       4.7042      2.00000
     10       5.8204      2.01487
     11       6.9321     -0.00001
     12       7.5530     -0.00000
     13       8.4721     -0.00000
     14       9.3323     -0.00000
     15      10.2800     -0.00000
     16      10.6404     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6873      2.00000
      2      -3.2711      2.00000
      3      -2.4625      2.00000
      4      -1.2599      2.00000
      5       1.8386      2.00000
      6       2.5233      2.00000
      7       3.0636      2.00000
      8       3.6792      2.00000
      9       3.9778      2.00000
     10       5.1169      2.00000
     11       7.5623     -0.00000
     12       7.9026     -0.00000
     13       8.6325     -0.00000
     14       9.6925     -0.00000
     15      10.0995     -0.00000
     16      11.1426     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0133      2.00000
      2      -4.0133      2.00000
      3      -1.8589      2.00000
      4      -1.8589      2.00000
      5       2.1938      2.00000
      6       2.1938      2.00000
      7       3.2397      2.00000
      8       3.2397      2.00000
      9       4.2554      2.00000
     10       4.2554      2.00000
     11       8.0235     -0.00000
     12       8.0235     -0.00000
     13       8.9889     -0.00000
     14       8.9889     -0.00000
     15      10.7442     -0.00000
     16      10.7442     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2180      2.00000
      2      -3.3668      2.00000
      3      -2.7321      2.00000
      4      -0.7945      2.00000
      5       2.0253      2.00000
      6       3.6801      2.00000
      7       4.2291      2.00000
      8       4.5156      2.00000
      9       5.2712      2.00000
     10       6.2152      1.08087
     11       6.5617     -0.03846
     12       6.6612     -0.00851
     13       8.0287     -0.00000
     14       8.4038     -0.00000
     15       8.4660     -0.00000
     16       9.9161     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1155      2.00000
      2      -3.2899      2.00000
      3      -2.7076      2.00000
      4      -0.8269      2.00000
      5       2.1273      2.00000
      6       2.6592      2.00000
      7       4.1297      2.00000
      8       4.3230      2.00000
      9       4.9507      2.00000
     10       5.8061      2.01167
     11       6.7365     -0.00178
     12       7.7266     -0.00000
     13       7.8240     -0.00000
     14       8.3726     -0.00000
     15       9.4329     -0.00000
     16      10.0446     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8160      2.00000
      2      -3.1506      2.00000
      3      -2.6202      2.00000
      4      -0.9820      2.00000
      5       1.7587      2.00000
      6       2.4105      2.00000
      7       3.0881      2.00000
      8       3.6939      2.00000
      9       4.2120      2.00000
     10       5.3775      2.00000
     11       7.1954     -0.00000
     12       7.7254     -0.00000
     13       8.7608     -0.00000
     14       9.5539     -0.00000
     15       9.9769     -0.00000
     16      10.9882     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3491      2.00000
      2      -3.3029      2.00000
      3      -2.3028      2.00000
      4      -1.3176      2.00000
      5       1.3867      2.00000
      6       2.1747      2.00000
      7       2.9249      2.00000
      8       3.1162      2.00000
      9       3.8216      2.00000
     10       4.3833      2.00000
     11       7.0582     -0.00000
     12       8.0717     -0.00000
     13       9.2493     -0.00000
     14      10.8535     -0.00000
     15      11.1309     -0.00000
     16      11.3457     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7890      2.00000
      2      -3.7890      2.00000
      3      -1.7986      2.00000
      4      -1.7986      2.00000
      5       1.5595      2.00000
      6       1.5595      2.00000
      7       3.2324      2.00000
      8       3.2324      2.00000
      9       3.6359      2.00000
     10       3.6359      2.00000
     11       7.4056     -0.00000
     12       7.4056     -0.00000
     13      10.4520     -0.00000
     14      10.4520     -0.00000
     15      11.6286     -0.00000
     16      11.6286     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9346      2.00000
      2      -3.6824      2.00000
      3      -2.6631      2.00000
      4      -1.0609      2.00000
      5       2.2287      2.00000
      6       3.8516      2.00000
      7       4.0293      2.00000
      8       5.0771      2.00000
      9       5.1392      2.00000
     10       5.4688      2.00000
     11       6.4947     -0.06689
     12       7.3878     -0.00000
     13       7.4488     -0.00000
     14       8.0098     -0.00000
     15       8.2962     -0.00000
     16       9.9667     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8372      2.00000
      2      -3.6101      2.00000
      3      -2.6156      2.00000
      4      -1.0507      2.00000
      5       2.3166      2.00000
      6       2.9101      2.00000
      7       3.8788      2.00000
      8       3.8912      2.00000
      9       5.0349      2.00000
     10       6.1245      1.74167
     11       6.5993     -0.02360
     12       7.2675     -0.00000
     13       7.8045     -0.00000
     14       8.6356     -0.00000
     15       9.3490     -0.00000
     16       9.7871     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5566      2.00000
      2      -3.4453      2.00000
      3      -2.4847      2.00000
      4      -1.0873      2.00000
      5       1.7943      2.00000
      6       2.4330      2.00000
      7       2.8921      2.00000
      8       3.7738      2.00000
      9       3.9326      2.00000
     10       4.9494      2.00000
     11       7.2078     -0.00000
     12       8.4581     -0.00000
     13       8.6363     -0.00000
     14       8.9899     -0.00000
     15      10.5500     -0.00000
     16      10.7291     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1354      2.00000
      2      -3.3992      2.00000
      3      -2.2323      2.00000
      4      -1.3303      2.00000
      5       1.2472      2.00000
      6       1.8559      2.00000
      7       2.9803      2.00000
      8       3.1491      2.00000
      9       3.6146      2.00000
     10       4.1153      2.00000
     11       6.8913     -0.00003
     12       7.7971     -0.00000
     13      10.2680     -0.00000
     14      10.4992     -0.00000
     15      11.3250     -0.00000
     16      11.7395      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6797      2.00000
      2      -3.6797      2.00000
      3      -1.7903      2.00000
      4      -1.7903      2.00000
      5       1.3438      2.00000
      6       1.3438      2.00000
      7       3.0259      2.00000
      8       3.0259      2.00000
      9       3.6420      2.00000
     10       3.6420      2.00000
     11       7.1229     -0.00000
     12       7.1229     -0.00000
     13      11.3851     -0.00000
     14      11.3851     -0.00000
     15      11.4963     -0.00000
     16      11.4963     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9353      2.00000
      2      -3.8726      2.00000
      3      -1.0741      2.00000
      4       0.1272      2.00000
      5       2.3572      2.00000
      6       2.8198      2.00000
      7       3.4391      2.00000
      8       4.2979      2.00000
      9       4.5637      2.00000
     10       6.0861      1.91532
     11       7.7648     -0.00000
     12       8.0098     -0.00000
     13       8.5869     -0.00000
     14       9.3674     -0.00000
     15       9.7687     -0.00000
     16       9.8960     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8235      2.00000
      2      -3.7630      2.00000
      3      -1.4507      2.00000
      4      -0.0302      2.00000
      5       2.2454      2.00000
      6       2.9991      2.00000
      7       3.4488      2.00000
      8       4.4658      2.00000
      9       4.8126      2.00000
     10       5.8658      2.02925
     11       7.7576     -0.00000
     12       8.1166     -0.00000
     13       8.4767     -0.00000
     14       9.0534     -0.00000
     15       9.4123     -0.00000
     16       9.9242     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4905      2.00000
      2      -3.4397      2.00000
      3      -2.3109      2.00000
      4      -0.5540      2.00000
      5       2.2054      2.00000
      6       3.3949      2.00000
      7       3.6946      2.00000
      8       4.7995      2.00000
      9       5.2072      2.00000
     10       5.2958      2.00000
     11       7.4000     -0.00000
     12       7.7090     -0.00000
     13       8.0993     -0.00000
     14       8.7265     -0.00000
     15       9.4529     -0.00000
     16       9.7678     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9444      2.00000
      2      -3.3212      2.00000
      3      -2.8737      2.00000
      4      -1.3526      2.00000
      5       2.5340      2.00000
      6       3.6956      2.00000
      7       4.1643      2.00000
      8       4.5315      2.00000
      9       5.1936      2.00000
     10       5.4680      2.00000
     11       6.7074     -0.00339
     12       6.9731     -0.00000
     13       8.2526     -0.00000
     14       8.4436     -0.00000
     15       8.8456     -0.00000
     16       9.2386     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2040      2.00000
      2      -4.2040      2.00000
      3      -2.1795      2.00000
      4      -2.1795      2.00000
      5       3.1447      2.00000
      6       3.1447      2.00000
      7       4.7337      2.00000
      8       4.7337      2.00000
      9       5.0527      2.00000
     10       5.0527      2.00000
     11       6.7120     -0.00307
     12       6.7120     -0.00307
     13       8.1403     -0.00000
     14       8.1403     -0.00000
     15       8.8956     -0.00000
     16       8.8956     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8487      2.00000
      2      -3.7679      2.00000
      3      -1.3941      2.00000
      4       0.0073      2.00000
      5       2.0851      2.00000
      6       2.9265      2.00000
      7       3.5059      2.00000
      8       4.6372      2.00000
      9       4.6702      2.00000
     10       6.2141      1.09073
     11       7.6869     -0.00000
     12       8.1589     -0.00000
     13       8.7524     -0.00000
     14       8.8875     -0.00000
     15       9.3927     -0.00000
     16       9.5212     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7379      2.00000
      2      -3.6589      2.00000
      3      -1.6633      2.00000
      4      -0.1353      2.00000
      5       2.0882      2.00000
      6       2.6179      2.00000
      7       3.8619      2.00000
      8       4.1781      2.00000
      9       5.5018      2.00000
     10       5.9450      2.06361
     11       7.3505     -0.00000
     12       7.8074     -0.00000
     13       8.6897     -0.00000
     14       9.1178     -0.00000
     15       9.3002     -0.00000
     16       9.8891     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4082      2.00000
      2      -3.3374      2.00000
      3      -2.3737      2.00000
      4      -0.5899      2.00000
      5       2.2272      2.00000
      6       2.4550      2.00000
      7       3.8034      2.00000
      8       4.8554      2.00000
      9       5.1856      2.00000
     10       5.5680      2.00003
     11       6.8619     -0.00006
     12       8.0364     -0.00000
     13       8.2305     -0.00000
     14       8.7713     -0.00000
     15       9.5924     -0.00000
     16      10.4315     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8696      2.00000
      2      -3.2897      2.00000
      3      -2.7915      2.00000
      4      -1.3147      2.00000
      5       2.5425      2.00000
      6       2.7362      2.00000
      7       3.9968      2.00000
      8       4.4790      2.00000
      9       4.6189      2.00000
     10       5.3128      2.00000
     11       6.7271     -0.00220
     12       7.9710     -0.00000
     13       8.4245     -0.00000
     14       8.5914     -0.00000
     15       9.4644     -0.00000
     16      10.1449     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1448      2.00000
      2      -4.1448      2.00000
      3      -2.1047      2.00000
      4      -2.1047      2.00000
      5       2.9592      2.00000
      6       2.9592      2.00000
      7       3.8449      2.00000
      8       3.8449      2.00000
      9       4.9234      2.00000
     10       4.9234      2.00000
     11       7.1446     -0.00000
     12       7.1446     -0.00000
     13       9.0231     -0.00000
     14       9.0231     -0.00000
     15       9.3320     -0.00000
     16       9.3320     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5767      2.00000
      2      -3.5414      2.00000
      3      -2.1455      2.00000
      4      -0.3770      2.00000
      5       1.9453      2.00000
      6       3.2541      2.00000
      7       3.8786      2.00000
      8       4.9245      2.00000
      9       5.1609      2.00000
     10       6.0541      2.00506
     11       7.3658     -0.00000
     12       7.6107     -0.00000
     13       7.6876     -0.00000
     14       8.6382     -0.00000
     15       8.9695     -0.00000
     16       9.9262     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4690      2.00000
      2      -3.4344      2.00000
      3      -2.2408      2.00000
      4      -0.4687      2.00000
      5       2.0393      2.00000
      6       2.4464      2.00000
      7       3.9085      2.00000
      8       4.9211      2.00000
      9       5.5689      2.00004
     10       5.8381      2.01971
     11       6.6396     -0.01250
     12       7.5452     -0.00000
     13       8.1146     -0.00000
     14       9.0726     -0.00000
     15       9.2733     -0.00000
     16      10.0461     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1504      2.00000
      2      -3.1190      2.00000
      3      -2.5958      2.00000
      4      -0.7718      2.00000
      5       1.8330      2.00000
      6       2.3489      2.00000
      7       3.2128      2.00000
      8       4.4872      2.00000
      9       5.0695      2.00000
     10       5.6919      2.00108
     11       6.7762     -0.00068
     12       7.8186     -0.00000
     13       8.5449     -0.00000
     14       9.3222     -0.00000
     15      10.2199     -0.00000
     16      10.3136     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6372      2.00000
      2      -3.2307      2.00000
      3      -2.6149      2.00000
      4      -1.3024      2.00000
      5       1.7819      2.00000
      6       2.6191      2.00000
      7       3.1517      2.00000
      8       3.5847      2.00000
      9       4.3149      2.00000
     10       4.8901      2.00000
     11       7.6938     -0.00000
     12       8.2152     -0.00000
     13       9.1407     -0.00000
     14       9.5649     -0.00000
     15       9.9471     -0.00000
     16      10.7420     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9681      2.00000
      2      -3.9681      2.00000
      3      -1.9727      2.00000
      4      -1.9727      2.00000
      5       2.2014      2.00000
      6       2.2014      2.00000
      7       3.4738      2.00000
      8       3.4738      2.00000
      9       4.0814      2.00000
     10       4.0814      2.00000
     11       8.4342     -0.00000
     12       8.4342     -0.00000
     13       9.0754     -0.00000
     14       9.0754     -0.00000
     15      10.6005     -0.00000
     16      10.6005     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1659      2.00000
      2      -3.4158      2.00000
      3      -2.7827      2.00000
      4      -0.9027      2.00000
      5       2.1522      2.00000
      6       3.7493      2.00000
      7       4.4332      2.00000
      8       4.9329      2.00000
      9       5.1473      2.00000
     10       6.2043      1.17241
     11       6.4807     -0.07007
     12       6.7299     -0.00207
     13       7.6286     -0.00000
     14       8.1280     -0.00000
     15       8.2558     -0.00000
     16      10.2909     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0640      2.00000
      2      -3.3233      2.00000
      3      -2.7755      2.00000
      4      -0.9144      2.00000
      5       2.2221      2.00000
      6       2.6552      2.00000
      7       4.0982      2.00000
      8       4.7960      2.00000
      9       5.1727      2.00000
     10       5.7991      2.01033
     11       6.4648     -0.07072
     12       7.2679     -0.00000
     13       8.0751     -0.00000
     14       8.4102     -0.00000
     15       9.1953     -0.00000
     16      10.2692     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7667      2.00000
      2      -3.1184      2.00000
      3      -2.7544      2.00000
      4      -1.0186      2.00000
      5       1.6648      2.00000
      6       2.3777      2.00000
      7       3.2413      2.00000
      8       3.6228      2.00000
      9       4.7606      2.00000
     10       5.1895      2.00000
     11       7.3196     -0.00000
     12       7.7830     -0.00000
     13       9.1720     -0.00000
     14       9.6036     -0.00000
     15       9.7495     -0.00000
     16      10.4184     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3039      2.00000
      2      -3.2592      2.00000
      3      -2.4309      2.00000
      4      -1.3440      2.00000
      5       1.2785      2.00000
      6       2.1019      2.00000
      7       2.8205      2.00000
      8       3.3063      2.00000
      9       3.8959      2.00000
     10       4.5475      2.00000
     11       7.5824     -0.00000
     12       8.6856     -0.00000
     13       9.3323     -0.00000
     14      10.0962     -0.00000
     15      10.7674     -0.00000
     16      11.0944     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7488      2.00000
      2      -3.7488      2.00000
      3      -1.8752      2.00000
      4      -1.8752      2.00000
      5       1.5005      2.00000
      6       1.5005      2.00000
      7       3.0459      2.00000
      8       3.0459      2.00000
      9       3.9297      2.00000
     10       3.9297      2.00000
     11       8.0806     -0.00000
     12       8.0806     -0.00000
     13      10.1580     -0.00000
     14      10.1580     -0.00000
     15      11.0806     -0.00000
     16      11.0806     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8600      2.00000
      2      -3.6465      2.00000
      3      -2.9106      2.00000
      4      -1.0844      2.00000
      5       2.4700      2.00000
      6       4.1154      2.00000
      7       4.3410      2.00000
      8       5.1184      2.00000
      9       5.1421      2.00000
     10       5.4735      2.00000
     11       6.2965      0.43467
     12       6.8678     -0.00005
     13       7.1847     -0.00000
     14       8.0209     -0.00000
     15       8.1170     -0.00000
     16      10.2153     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7636      2.00000
      2      -3.5717      2.00000
      3      -2.8554      2.00000
      4      -1.0764      2.00000
      5       2.4466      2.00000
      6       3.0542      2.00000
      7       3.9328      2.00000
      8       4.3180      2.00000
      9       4.9043      2.00000
     10       6.0109      2.06184
     11       6.6209     -0.01701
     12       6.9656     -0.00000
     13       7.7810     -0.00000
     14       8.4790     -0.00000
     15       9.1424     -0.00000
     16      10.0876     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4862      2.00000
      2      -3.4026      2.00000
      3      -2.6931      2.00000
      4      -1.1235      2.00000
      5       1.7554      2.00000
      6       2.3979      2.00000
      7       3.1845      2.00000
      8       3.5647      2.00000
      9       4.5419      2.00000
     10       4.7607      2.00000
     11       7.2757     -0.00000
     12       8.3801     -0.00000
     13       8.9971     -0.00000
     14       9.0893     -0.00000
     15       9.8751     -0.00000
     16      10.6976     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0723      2.00000
      2      -3.3591      2.00000
      3      -2.3746      2.00000
      4      -1.3893      2.00000
      5       1.1827      2.00000
      6       1.7497      2.00000
      7       2.7060      2.00000
      8       3.5998      2.00000
      9       3.6504      2.00000
     10       4.4338      2.00000
     11       7.2523     -0.00000
     12       8.2472     -0.00000
     13       9.8496     -0.00000
     14      10.3581     -0.00000
     15      10.7359     -0.00000
     16      11.1609     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6300      2.00000
      2      -3.6300      2.00000
      3      -1.8791      2.00000
      4      -1.8791      2.00000
      5       1.2332      2.00000
      6       1.2332      2.00000
      7       2.8781      2.00000
      8       2.8781      2.00000
      9       4.0616      2.00000
     10       4.0616      2.00000
     11       7.5888     -0.00000
     12       7.5888     -0.00000
     13      10.4588     -0.00000
     14      10.4588     -0.00000
     15      11.3580     -0.00000
     16      11.3580     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1225      2.00000
      2      -3.4194      2.00000
      3      -2.9852      2.00000
      4      -0.7098      2.00000
      5       2.5219      2.00000
      6       3.7796      2.00000
      7       4.1553      2.00000
      8       4.7944      2.00000
      9       5.1776      2.00000
     10       6.1162      1.78583
     11       6.3387      0.18860
     12       6.4413     -0.06339
     13       7.2779     -0.00000
     14       8.5268     -0.00000
     15       8.5422     -0.00000
     16       9.9523     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0208      2.00000
      2      -3.3257      2.00000
      3      -2.9625      2.00000
      4      -0.7623      2.00000
      5       2.4172      2.00000
      6       2.9558      2.00000
      7       4.0900      2.00000
      8       4.3569      2.00000
      9       4.8268      2.00000
     10       5.8603      2.02718
     11       6.6051     -0.02170
     12       7.2566     -0.00000
     13       8.0624     -0.00000
     14       8.1509     -0.00000
     15       9.0619     -0.00000
     16      10.2987     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7240      2.00000
      2      -3.1272      2.00000
      3      -2.8829      2.00000
      4      -0.9864      2.00000
      5       1.7335      2.00000
      6       2.8180      2.00000
      7       3.1726      2.00000
      8       3.4918      2.00000
      9       4.5531      2.00000
     10       5.2795      2.00000
     11       7.2383     -0.00000
     12       7.6905     -0.00000
     13       8.7000     -0.00000
     14       9.2619     -0.00000
     15       9.7846     -0.00000
     16      11.0011     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2641      2.00000
      2      -3.2650      2.00000
      3      -2.4974      2.00000
      4      -1.4142      2.00000
      5       1.3277      2.00000
      6       2.0777      2.00000
      7       2.9059      2.00000
      8       3.5590      2.00000
      9       4.1687      2.00000
     10       4.4321      2.00000
     11       7.2878     -0.00000
     12       7.9472     -0.00000
     13       9.1113     -0.00000
     14      10.3558     -0.00000
     15      10.7640     -0.00000
     16      11.0191     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7209      2.00000
      2      -3.7209      2.00000
      3      -1.9508      2.00000
      4      -1.9508      2.00000
      5       1.4458      2.00000
      6       1.4458      2.00000
      7       3.2963      2.00000
      8       3.2963      2.00000
      9       4.0550      2.00000
     10       4.0550      2.00000
     11       7.5187     -0.00000
     12       7.5187     -0.00000
     13       9.9655     -0.00000
     14       9.9655     -0.00000
     15      11.1440     -0.00000
     16      11.1440     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5388      2.00000
      2      -3.6123      2.00000
      3      -2.3017      2.00000
      4      -0.1537      2.00000
      5       2.3420      2.00000
      6       3.2839      2.00000
      7       3.8383      2.00000
      8       4.9029      2.00000
      9       5.1091      2.00000
     10       5.5314      2.00001
     11       6.9925     -0.00000
     12       7.3584     -0.00000
     13       7.5368     -0.00000
     14       8.5921     -0.00000
     15       9.4037     -0.00000
     16      10.0055     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4311      2.00000
      2      -3.5065      2.00000
      3      -2.3634      2.00000
      4      -0.3354      2.00000
      5       2.3577      2.00000
      6       2.6408      2.00000
      7       4.0085      2.00000
      8       4.6224      2.00000
      9       5.2036      2.00000
     10       5.7252      2.00234
     11       6.5770     -0.03197
     12       7.2940     -0.00000
     13       8.3659     -0.00000
     14       8.6674     -0.00000
     15       8.9577     -0.00000
     16      10.5641     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1127      2.00000
      2      -3.1965      2.00000
      3      -2.6357      2.00000
      4      -0.8058      2.00000
      5       1.9169      2.00000
      6       2.8037      2.00000
      7       3.4130      2.00000
      8       4.0741      2.00000
      9       4.9557      2.00000
     10       5.8445      2.02169
     11       6.6917     -0.00469
     12       7.6913     -0.00000
     13       8.2948     -0.00000
     14       8.5243     -0.00000
     15      10.1694     -0.00000
     16      10.7701     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6007      2.00000
      2      -3.2223      2.00000
      3      -2.6887      2.00000
      4      -1.3998      2.00000
      5       1.7543      2.00000
      6       2.9258      2.00000
      7       3.2665      2.00000
      8       3.5971      2.00000
      9       4.4990      2.00000
     10       5.0813      2.00000
     11       7.4980     -0.00000
     12       7.6563     -0.00000
     13       8.3753     -0.00000
     14       9.3884     -0.00000
     15       9.8366     -0.00000
     16      10.9006     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9367      2.00000
      2      -3.9367      2.00000
      3      -2.0620      2.00000
      4      -2.0620      2.00000
      5       2.1247      2.00000
      6       2.1247      2.00000
      7       3.8380      2.00000
      8       3.8380      2.00000
      9       4.2366      2.00000
     10       4.2366      2.00000
     11       7.8160     -0.00000
     12       7.8160     -0.00000
     13       8.8100     -0.00000
     14       8.8100     -0.00000
     15      10.4234     -0.00000
     16      10.4234     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8282      2.00000
      2      -3.8168      2.00000
      3      -1.5025      2.00000
      4       0.1565      2.00000
      5       2.3300      2.00000
      6       2.9434      2.00000
      7       3.5501      2.00000
      8       4.6480      2.00000
      9       4.7297      2.00000
     10       5.7089      2.00161
     11       7.4177     -0.00000
     12       7.9730     -0.00000
     13       8.4755     -0.00000
     14       8.4886     -0.00000
     15       9.9657     -0.00000
     16      10.0621     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7173      2.00000
      2      -3.7083      2.00000
      3      -1.7247      2.00000
      4      -0.0918      2.00000
      5       2.3261      2.00000
      6       2.7212      2.00000
      7       4.0012      2.00000
      8       4.1490      2.00000
      9       5.3986      2.00000
     10       5.6206      2.00017
     11       7.0798     -0.00000
     12       7.6069     -0.00000
     13       8.3634     -0.00000
     14       9.1297     -0.00000
     15       9.4508     -0.00000
     16      10.2598     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3877      2.00000
      2      -3.3891      2.00000
      3      -2.3748      2.00000
      4      -0.6452      2.00000
      5       2.2382      2.00000
      6       2.7617      2.00000
      7       4.1670      2.00000
      8       4.5097      2.00000
      9       5.2105      2.00000
     10       5.4674      2.00000
     11       6.6814     -0.00578
     12       7.8457     -0.00000
     13       8.3109     -0.00000
     14       8.6064     -0.00000
     15       9.2557     -0.00000
     16      10.3044     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8494      2.00000
      2      -3.2828      2.00000
      3      -2.8336      2.00000
      4      -1.3775      2.00000
      5       2.3936      2.00000
      6       3.2278      2.00000
      7       3.7895      2.00000
      8       4.6534      2.00000
      9       4.7018      2.00000
     10       5.4790      2.00000
     11       6.7560     -0.00112
     12       8.0072     -0.00000
     13       8.2394     -0.00000
     14       8.3611     -0.00000
     15       8.5526     -0.00000
     16       9.8994     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1261      2.00000
      2      -4.1261      2.00000
      3      -2.1591      2.00000
      4      -2.1591      2.00000
      5       2.9632      2.00000
      6       2.9632      2.00000
      7       3.9060      2.00000
      8       3.9060      2.00000
      9       5.2253      2.00000
     10       5.2253      2.00000
     11       7.2037     -0.00000
     12       7.2037     -0.00000
     13       8.3825     -0.00000
     14       8.3825     -0.00000
     15       9.0533     -0.00000
     16       9.0533     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7845      2.00000
      2      -4.2475      2.00000
      3      -1.0544      2.00000
      4       0.4269      2.00000
      5       2.9955      2.00000
      6       3.0126      2.00000
      7       3.4372      2.00000
      8       4.2290      2.00000
      9       4.2779      2.00000
     10       5.1840      2.00000
     11       7.3018     -0.00000
     12       7.9512     -0.00000
     13       8.4780     -0.00000
     14       9.4139     -0.00000
     15      10.0730     -0.00000
     16      10.1920     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6735      2.00000
      2      -4.1358      2.00000
      3      -1.4038      2.00000
      4       0.1213      2.00000
      5       2.9034      2.00000
      6       3.1271      2.00000
      7       3.5638      2.00000
      8       4.3649      2.00000
      9       4.5322      2.00000
     10       5.3520      2.00000
     11       7.1830     -0.00000
     12       8.1797     -0.00000
     13       8.3737     -0.00000
     14       8.7475     -0.00000
     15       9.7211     -0.00000
     16      10.1487     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3432      2.00000
      2      -3.8048      2.00000
      3      -2.2207      2.00000
      4      -0.6583      2.00000
      5       3.0035      2.00000
      6       3.4641      2.00000
      7       3.8884      2.00000
      8       4.6096      2.00000
      9       4.9752      2.00000
     10       5.6960      2.00119
     11       6.6525     -0.00996
     12       7.5082     -0.00000
     13       7.7311     -0.00000
     14       8.7045     -0.00000
     15       9.4029     -0.00000
     16       9.6226     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8028      2.00000
      2      -3.3415      2.00000
      3      -3.0838      2.00000
      4      -1.6032      2.00000
      5       3.4276      2.00000
      6       3.9648      2.00000
      7       4.3318      2.00000
      8       4.7212      2.00000
      9       5.2336      2.00000
     10       5.5098      2.00001
     11       6.5047     -0.06360
     12       6.6870     -0.00517
     13       7.1430     -0.00000
     14       8.4173     -0.00000
     15       8.5354     -0.00000
     16       8.8146     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0742      2.00000
      2      -4.0742      2.00000
      3      -2.4927      2.00000
      4      -2.4927      2.00000
      5       4.0090      2.00000
      6       4.0090      2.00000
      7       4.6933      2.00000
      8       4.6933      2.00000
      9       5.1083      2.00000
     10       5.1083      2.00000
     11       6.4878     -0.06871
     12       6.4878     -0.06871
     13       7.5374     -0.00000
     14       7.5374     -0.00000
     15       8.3870     -0.00000
     16       8.3870     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6970      2.00000
      2      -4.1460      2.00000
      3      -1.3889      2.00000
      4       0.2345      2.00000
      5       2.7872      2.00000
      6       3.1034      2.00000
      7       3.5362      2.00000
      8       4.3363      2.00000
      9       4.5030      2.00000
     10       5.5014      2.00000
     11       7.2703     -0.00000
     12       8.1389     -0.00000
     13       8.6242     -0.00000
     14       8.8096     -0.00000
     15       9.5323     -0.00000
     16       9.8578     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5870      2.00000
      2      -4.0349      2.00000
      3      -1.6326      2.00000
      4      -0.0140      2.00000
      5       2.6161      2.00000
      6       2.9318      2.00000
      7       3.7352      2.00000
      8       4.1811      2.00000
      9       5.2171      2.00000
     10       5.6908      2.00105
     11       7.0603     -0.00000
     12       7.4523     -0.00000
     13       8.5177     -0.00000
     14       9.0786     -0.00000
     15       9.4907     -0.00000
     16       9.9993     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2603      2.00000
      2      -3.7063      2.00000
      3      -2.2929      2.00000
      4      -0.6827      2.00000
      5       2.4494      2.00000
      6       3.1954      2.00000
      7       3.6128      2.00000
      8       4.8133      2.00000
      9       5.4553      2.00000
     10       5.7552      2.00444
     11       6.5488     -0.04430
     12       6.9968     -0.00000
     13       8.2712     -0.00000
     14       8.8373     -0.00000
     15       9.1517     -0.00000
     16      10.2900     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7280      2.00000
      2      -3.2730      2.00000
      3      -3.0440      2.00000
      4      -1.5570      2.00000
      5       2.7395      2.00000
      6       3.5533      2.00000
      7       3.9070      2.00000
      8       4.5177      2.00000
      9       5.1729      2.00000
     10       5.3775      2.00000
     11       6.6516     -0.01013
     12       7.0797     -0.00000
     13       7.9768     -0.00000
     14       8.3603     -0.00000
     15       8.7678     -0.00000
     16      10.0604     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0165      2.00000
      2      -4.0165      2.00000
      3      -2.4159      2.00000
      4      -2.4159      2.00000
      5       3.3440      2.00000
      6       3.3440      2.00000
      7       4.1890      2.00000
      8       4.1890      2.00000
      9       5.0188      2.00000
     10       5.0188      2.00000
     11       7.0767     -0.00000
     12       7.0767     -0.00000
     13       7.8161     -0.00000
     14       7.8161     -0.00000
     15       9.2998     -0.00000
     16       9.2998     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4251      2.00000
      2      -3.8994      2.00000
      3      -2.1525      2.00000
      4      -0.3201      2.00000
      5       2.7636      2.00000
      6       3.4328      2.00000
      7       3.8975      2.00000
      8       4.6080      2.00000
      9       4.8401      2.00000
     10       6.0078      2.06368
     11       6.9636     -0.00000
     12       7.5008     -0.00000
     13       7.6290     -0.00000
     14       8.5648     -0.00000
     15       9.0837     -0.00000
     16       9.6246     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3185      2.00000
      2      -3.7904      2.00000
      3      -2.2342      2.00000
      4      -0.4350      2.00000
      5       2.4746      2.00000
      6       2.8399      2.00000
      7       3.7350      2.00000
      8       4.9517      2.00000
      9       5.4409      2.00000
     10       6.0139      2.05980
     11       6.3784      0.03711
     12       7.0058     -0.00000
     13       8.0454     -0.00000
     14       9.0115     -0.00000
     15       9.4444     -0.00000
     16       9.7059     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0039      2.00000
      2      -3.4691      2.00000
      3      -2.5452      2.00000
      4      -0.8317      2.00000
      5       1.8402      2.00000
      6       2.7812      2.00000
      7       3.4154      2.00000
      8       4.4611      2.00000
      9       5.4845      2.00000
     10       5.6830      2.00087
     11       6.7522     -0.00123
     12       7.0857     -0.00000
     13       8.5628     -0.00000
     14       9.2844     -0.00000
     15       9.6700     -0.00000
     16      10.1481     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4994      2.00000
      2      -3.1665      2.00000
      3      -2.9106      2.00000
      4      -1.4950      2.00000
      5       1.7765      2.00000
      6       2.8770      2.00000
      7       3.1365      2.00000
      8       3.8706      2.00000
      9       4.7620      2.00000
     10       5.3150      2.00000
     11       7.3348     -0.00000
     12       7.7841     -0.00000
     13       8.7306     -0.00000
     14       9.3763     -0.00000
     15       9.6793     -0.00000
     16      10.5967     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8484      2.00000
      2      -3.8484      2.00000
      3      -2.2508      2.00000
      4      -2.2508      2.00000
      5       2.2427      2.00000
      6       2.2427      2.00000
      7       3.4840      2.00000
      8       3.4840      2.00000
      9       4.7937      2.00000
     10       4.7937      2.00000
     11       7.9008     -0.00000
     12       7.9008     -0.00000
     13       8.7891     -0.00000
     14       8.7891     -0.00000
     15      10.4900     -0.00000
     16      10.4900     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0136      2.00000
      2      -3.6187      2.00000
      3      -2.9279      2.00000
      4      -0.9522      2.00000
      5       2.9822      2.00000
      6       3.9327      2.00000
      7       4.4387      2.00000
      8       4.9160      2.00000
      9       4.9735      2.00000
     10       6.3561      0.11236
     11       6.5836     -0.02932
     12       6.6252     -0.01590
     13       6.7444     -0.00148
     14       7.9557     -0.00000
     15       8.2745     -0.00000
     16       9.3735     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9135      2.00000
      2      -3.5124      2.00000
      3      -2.9209      2.00000
      4      -0.9665      2.00000
      5       2.7310      2.00000
      6       2.8937      2.00000
      7       4.0568      2.00000
      8       4.7710      2.00000
      9       5.4453      2.00000
     10       5.8809      2.03541
     11       6.3337      0.21300
     12       6.8240     -0.00019
     13       7.8954     -0.00000
     14       8.1869     -0.00000
     15       9.2448     -0.00000
     16       9.5236     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6222      2.00000
      2      -3.2010      2.00000
      3      -2.9588      2.00000
      4      -1.0931      2.00000
      5       1.7166      2.00000
      6       2.4406      2.00000
      7       3.3368      2.00000
      8       3.9237      2.00000
      9       4.9347      2.00000
     10       5.5189      2.00001
     11       7.1149     -0.00000
     12       7.6822     -0.00000
     13       9.0765     -0.00000
     14       9.3444     -0.00000
     15       9.7445     -0.00000
     16       9.9610     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1727      2.00000
      2      -3.1903      2.00000
      3      -2.7025      2.00000
      4      -1.4836      2.00000
      5       1.2632      2.00000
      6       2.0763      2.00000
      7       2.4796      2.00000
      8       3.5288      2.00000
      9       4.4911      2.00000
     10       5.2908      2.00000
     11       7.5979     -0.00000
     12       8.6823     -0.00000
     13       9.1838     -0.00000
     14       9.6151     -0.00000
     15      10.4493     -0.00000
     16      10.6317     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6442      2.00000
      2      -3.6442      2.00000
      3      -2.0866      2.00000
      4      -2.0866      2.00000
      5       1.4553      2.00000
      6       1.4553      2.00000
      7       2.7778      2.00000
      8       2.7778      2.00000
      9       4.8719      2.00000
     10       4.8719      2.00000
     11       8.2045     -0.00000
     12       8.2045     -0.00000
     13       9.5979     -0.00000
     14       9.5979     -0.00000
     15      10.7257     -0.00000
     16      10.7257     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7065      2.00000
      2      -3.6077      2.00000
      3      -3.2596      2.00000
      4      -1.2019      2.00000
      5       3.2289      2.00000
      6       4.3060      2.00000
      7       4.7461      2.00000
      8       5.0142      2.00000
      9       5.2244      2.00000
     10       5.4585      2.00000
     11       6.0493      2.01455
     12       6.5034     -0.06405
     13       7.0061     -0.00000
     14       7.5581     -0.00000
     15       7.9734     -0.00000
     16       9.3630     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6123      2.00000
      2      -3.5195      2.00000
      3      -3.2057      2.00000
      4      -1.1900      2.00000
      5       2.8777      2.00000
      6       3.2007      2.00000
      7       4.2169      2.00000
      8       4.4137      2.00000
      9       5.0962      2.00000
     10       5.8818      2.03579
     11       6.5327     -0.05175
     12       6.7330     -0.00192
     13       7.4466     -0.00000
     14       8.3309     -0.00000
     15       9.0611     -0.00000
     16       9.4288     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3429      2.00000
      2      -3.3266      2.00000
      3      -3.0236      2.00000
      4      -1.2305      2.00000
      5       1.8488      2.00000
      6       2.3338      2.00000
      7       2.9834      2.00000
      8       4.2828      2.00000
      9       4.5496      2.00000
     10       5.2463      2.00000
     11       6.9590     -0.00000
     12       8.5385     -0.00000
     13       8.6756     -0.00000
     14       9.4637     -0.00000
     15       9.7224     -0.00000
     16      10.0654     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9471      2.00000
      2      -3.2940      2.00000
      3      -2.6085      2.00000
      4      -1.5073      2.00000
      5       1.1793      2.00000
      6       1.6801      2.00000
      7       2.2949      2.00000
      8       3.3311      2.00000
      9       4.6725      2.00000
     10       5.1966      2.00000
     11       7.4795     -0.00000
     12       8.6626     -0.00000
     13       9.5283     -0.00000
     14       9.7703     -0.00000
     15      10.3967     -0.00000
     16      10.5773     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5376      2.00000
      2      -3.5376      2.00000
      3      -2.0378      2.00000
      4      -2.0378      2.00000
      5       1.1595      2.00000
      6       1.1595      2.00000
      7       2.5422      2.00000
      8       2.5422      2.00000
      9       4.9924      2.00000
     10       4.9924      2.00000
     11       8.0977     -0.00000
     12       8.0977     -0.00000
     13       9.5738     -0.00000
     14       9.5738     -0.00000
     15      10.8802     -0.00000
     16      10.8802     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9771      2.00000
      2      -3.6517      2.00000
      3      -3.0230      2.00000
      4      -0.8387      2.00000
      5       3.2392      2.00000
      6       3.9590      2.00000
      7       4.5455      2.00000
      8       4.8773      2.00000
      9       4.9190      2.00000
     10       5.7746      2.00655
     11       6.2421      0.85469
     12       6.4271     -0.05254
     13       6.9037     -0.00002
     14       8.1598     -0.00000
     15       8.4357     -0.00000
     16       9.7681     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8772      2.00000
      2      -3.5460      2.00000
      3      -3.0067      2.00000
      4      -0.8734      2.00000
      5       2.6090      2.00000
      6       3.3277      2.00000
      7       4.3810      2.00000
      8       4.5703      2.00000
      9       4.8382      2.00000
     10       5.8748      2.03284
     11       6.2994      0.41503
     12       6.6483     -0.01074
     13       7.9905     -0.00000
     14       8.1158     -0.00000
     15       9.3308     -0.00000
     16       9.8157     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5866      2.00000
      2      -3.2361      2.00000
      3      -3.0151      2.00000
      4      -1.0642      2.00000
      5       1.7138      2.00000
      6       2.6029      2.00000
      7       3.2525      2.00000
      8       4.3281      2.00000
      9       4.8109      2.00000
     10       5.2719      2.00000
     11       6.6607     -0.00858
     12       7.8940     -0.00000
     13       9.1232     -0.00000
     14       9.2555     -0.00000
     15       9.5705     -0.00000
     16      10.2146     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1402      2.00000
      2      -3.1992      2.00000
      3      -2.7455      2.00000
      4      -1.5189      2.00000
      5       1.2679      2.00000
      6       2.0766      2.00000
      7       2.5112      2.00000
      8       3.7246      2.00000
      9       4.7692      2.00000
     10       5.1449      2.00000
     11       7.1788     -0.00000
     12       8.2788     -0.00000
     13       9.3963     -0.00000
     14       9.6923     -0.00000
     15      10.0798     -0.00000
     16      10.6764     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6229      2.00000
      2      -3.6229      2.00000
      3      -2.1352      2.00000
      4      -2.1351      2.00000
      5       1.4157      2.00000
      6       1.4157      2.00000
      7       2.9118      2.00000
      8       2.9118      2.00000
      9       5.0241      2.00000
     10       5.0241      2.00000
     11       7.7306     -0.00000
     12       7.7306     -0.00000
     13       9.5829     -0.00000
     14       9.5829     -0.00000
     15      10.5821     -0.00000
     16      10.5821     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3933      2.00000
      2      -3.9529      2.00000
      3      -2.2377      2.00000
      4      -0.1848      2.00000
      5       3.0516      2.00000
      6       3.4591      2.00000
      7       3.9963      2.00000
      8       4.5835      2.00000
      9       4.9374      2.00000
     10       5.3398      2.00000
     11       6.5600     -0.03920
     12       7.4427     -0.00000
     13       7.5241     -0.00000
     14       8.5109     -0.00000
     15       9.3356     -0.00000
     16      10.2075     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2868      2.00000
      2      -3.8445      2.00000
      3      -2.3010      2.00000
      4      -0.3492      2.00000
      5       2.4379      2.00000
      6       3.2604      2.00000
      7       3.9726      2.00000
      8       4.7477      2.00000
      9       5.0309      2.00000
     10       5.8345      2.01865
     11       6.3384      0.18960
     12       6.7034     -0.00369
     13       8.2061     -0.00000
     14       8.9396     -0.00000
     15       9.2105     -0.00000
     16      10.2890     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9726      2.00000
      2      -3.5259      2.00000
      3      -2.5651      2.00000
      4      -0.8436      2.00000
      5       1.8400      2.00000
      6       2.9721      2.00000
      7       3.9729      2.00000
      8       4.1724      2.00000
      9       5.1327      2.00000
     10       5.7320      2.00272
     11       6.3551      0.11635
     12       7.3012     -0.00000
     13       8.4999     -0.00000
     14       8.8058     -0.00000
     15       9.9577     -0.00000
     16      10.1845     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4694      2.00000
      2      -3.1805      2.00000
      3      -2.9387      2.00000
      4      -1.5503      2.00000
      5       1.7340      2.00000
      6       2.9719      2.00000
      7       3.2249      2.00000
      8       4.1844      2.00000
      9       4.9000      2.00000
     10       5.2630      2.00000
     11       6.7826     -0.00058
     12       7.8267     -0.00000
     13       8.4242     -0.00000
     14       9.3601     -0.00000
     15       9.6020     -0.00000
     16      10.3929     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8237      2.00000
      2      -3.8236      2.00000
      3      -2.3071      2.00000
      4      -2.3071      2.00000
      5       2.1712      2.00000
      6       2.1712      2.00000
      7       3.7323      2.00000
      8       3.7323      2.00000
      9       4.9671      2.00000
     10       4.9671      2.00000
     11       7.3281     -0.00000
     12       7.3281     -0.00000
     13       8.9945     -0.00000
     14       8.9945     -0.00000
     15      10.1017     -0.00000
     16      10.1017     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6797      2.00000
      2      -4.1787      2.00000
      3      -1.4477      2.00000
      4       0.3201      2.00000
      5       2.9892      2.00000
      6       3.1183      2.00000
      7       3.5957      2.00000
      8       4.3177      2.00000
      9       4.6792      2.00000
     10       5.0400      2.00000
     11       7.0045     -0.00000
     12       8.1927     -0.00000
     13       8.2258     -0.00000
     14       8.6021     -0.00000
     15       9.9475     -0.00000
     16      10.1609     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5698      2.00000
      2      -4.0679      2.00000
      3      -1.6671      2.00000
      4       0.0109      2.00000
      5       2.5985      2.00000
      6       3.3150      2.00000
      7       3.8846      2.00000
      8       4.0371      2.00000
      9       5.0541      2.00000
     10       5.4868      2.00000
     11       6.8318     -0.00015
     12       7.3323     -0.00000
     13       8.3881     -0.00000
     14       9.1860     -0.00000
     15       9.5106     -0.00000
     16      10.1770     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2432      2.00000
      2      -3.7401      2.00000
      3      -2.2928      2.00000
      4      -0.7126      2.00000
      5       2.3752      2.00000
      6       3.6027      2.00000
      7       3.9049      2.00000
      8       4.5571      2.00000
      9       5.2055      2.00000
     10       5.6032      2.00010
     11       6.5778     -0.03163
     12       6.8935     -0.00002
     13       8.5103     -0.00000
     14       8.6335     -0.00000
     15       9.0543     -0.00000
     16      10.2573     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7113      2.00000
      2      -3.2934      2.00000
      3      -3.0445      2.00000
      4      -1.5941      2.00000
      5       2.6150      2.00000
      6       4.0069      2.00000
      7       4.0849      2.00000
      8       4.3621      2.00000
      9       5.1332      2.00000
     10       5.4373      2.00000
     11       6.3793      0.03483
     12       7.1966     -0.00000
     13       7.7745     -0.00000
     14       8.4603     -0.00000
     15       8.6157     -0.00000
     16       9.7661     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0015      2.00000
      2      -4.0015      2.00000
      3      -2.4499      2.00000
      4      -2.4499      2.00000
      5       3.2481      2.00000
      6       3.2481      2.00000
      7       4.4527      2.00000
      8       4.4527      2.00000
      9       5.1823      2.00000
     10       5.1823      2.00000
     11       6.6770     -0.00630
     12       6.6770     -0.00630
     13       8.0351     -0.00000
     14       8.0351     -0.00000
     15       8.9912     -0.00000
     16       8.9912     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.895 -67.521   0.030  -0.020  -0.000   0.048  -0.031  -0.000
-67.521 116.705  -0.049   0.032   0.000  -0.079   0.052   0.000
  0.030  -0.049   9.207   0.001  -0.000  14.662   0.002  -0.000
 -0.020   0.032   0.001   9.210  -0.000   0.002  14.667  -0.000
 -0.000   0.000  -0.000  -0.000   9.208  -0.000  -0.000  14.665
  0.048  -0.079  14.662   0.002  -0.000  23.360   0.003  -0.000
 -0.031   0.052   0.002  14.667  -0.000   0.003  23.368  -0.000
 -0.000   0.000  -0.000  -0.000  14.665  -0.000  -0.000  23.364
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.096   0.065   0.000   0.014  -0.009   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.006   0.047  -0.033   0.000  -0.012   0.009   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.096   0.047   2.651  -0.081   0.000  -0.644   0.017  -0.000  -0.000  -0.004  -0.035   0.000  -0.006
  0.065  -0.033  -0.081   2.554  -0.000   0.017  -0.643   0.000   0.000   0.059  -0.124   0.000   0.008
  0.000   0.000   0.000   0.000   2.705   0.000  -0.000  -0.694   0.108   0.000   0.000   0.011   0.000
  0.014  -0.012  -0.644   0.017   0.000   0.188  -0.003   0.000  -0.000   0.001   0.007   0.000   0.002
 -0.009   0.009   0.017  -0.643   0.000  -0.003   0.189  -0.000  -0.000  -0.015   0.031   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.694  -0.000  -0.000   0.209  -0.027   0.000  -0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000   0.108   0.000   0.000  -0.027   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.004   0.059   0.000   0.001  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.000  -0.035  -0.124   0.000   0.007   0.031   0.000   0.000  -0.003   0.015   0.000  -0.002
  0.000  -0.000   0.000   0.000   0.011   0.000   0.000  -0.001   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.006   0.008   0.000   0.002  -0.001   0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0346
    STRESS:  cpu time    0.1096: real time    0.1104
    FORCOR:  cpu time    0.0018: real time    0.0018
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.33383    -7.33383    -7.33383
  Ewald    -181.87837  -203.55016  -239.99225     0.00000    -2.74694    -0.00000
  Hartree    24.67470    17.88016    -5.23289    -0.00000    -0.32956    -0.00000
  E(xc)     -79.80974   -79.89736   -80.12989     0.00000     0.00073     0.00000
  Local    -150.99107  -124.61763   -64.81182     0.00000     1.92924     0.00000
  n-local   331.27157   331.45871   332.04614     0.39640     0.24537    -0.58046
  augment   -68.40719   -68.83858   -68.89492     0.00000    -0.22717     0.00000
  Kinetic   132.29966   135.30074   134.55502     0.77558     1.11019    -0.37076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17427     0.40204     0.20556     0.00000    -0.01813     0.00000
  in kB      -2.14739     4.95391     2.53290     0.00000    -0.22343     0.00000
  external pressure =        1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      130.03
      direct lattice vectors                 reciprocal lattice vectors
     4.438177316  0.000000000  0.000000000     0.225317721  0.000000000  0.000000000
     0.000000000  4.510350431 -0.225405820     0.000000000  0.220010703 -0.034048053
     0.000000000  0.997520711  6.445749808     0.000000000  0.007693704  0.153950339

  length of vectors
     4.438177316  4.515979273  6.522479448     0.225317721  0.222629691  0.154142467


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.476E-13 0.854E+01 -.256E+02   0.119E-14 -.126E+02 0.283E+02   -.278E-16 0.406E+01 -.263E+01   0.263E-14 -.270E-03 0.389E-03
   -.350E-13 -.568E+01 -.295E+02   -.279E-14 0.911E+01 0.344E+02   0.000E+00 -.333E+01 -.478E+01   -.239E-14 0.169E-03 0.326E-03
   -.510E-13 0.568E+01 0.295E+02   -.182E-14 -.911E+01 -.344E+02   0.000E+00 0.333E+01 0.478E+01   0.190E-14 -.169E-03 -.326E-03
   -.272E-13 -.854E+01 0.256E+02   0.364E-14 0.126E+02 -.283E+02   0.278E-16 -.406E+01 0.263E+01   -.349E-14 0.270E-03 -.389E-03
 -----------------------------------------------------------------------------------------------
   -.161E-12 0.281E-05 0.197E-04   0.222E-15 0.000E+00 -.711E-14   0.000E+00 -.888E-15 0.000E+00   -.135E-14 -.161E-09 -.523E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32863      3.70105      4.19354         0.000000      0.006401      0.022528
      1.10954      1.09598      4.85785         0.000000      0.093450      0.126099
      3.32863      4.41189      1.36249         0.000000     -0.093450     -0.126099
      1.10954      1.80682      2.02680         0.000000     -0.006401     -0.022528
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11707082 eV

  energy  without entropy=      -16.12070499  energy(sigma->0) =      -16.11828221
 
 d Force = 0.2380055E-03[ 0.241E-03, 0.235E-03]  d Energy = 0.8301954E-03-0.592E-03
 d Force =-0.3002853E+00[-0.301E+00,-0.300E+00]  d Ewald  =-0.6354765E+00 0.335E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000830  1 .order   -0.000825   -0.000834   -0.000815
  (g-gl).g = 0.412E-02      g.g   = 0.534E-02  gl.gl    = 0.235E-02
 g(Force)  = 0.237E-02   g(Stress)= 0.298E-02 ortho     = 0.164E-03
 gamma     =   1.75133
 trial     =   0.14803
 opt step  =   0.59212  (harmonic =   6.74039) maximal distance =0.01496242
 next E    =   -16.135222   (d E  =  -0.01898)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0169: real time    0.0170
     LOOP+:  cpu time    4.3246: real time    4.3748


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0072
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8697: real time    0.8708
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8866: real time    0.8896

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.3533573E-02  (-0.4102072E-01)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2046664 magnetization 

 Broyden mixing:
  rms(total) = 0.23699E-01    rms(broyden)= 0.23698E-01
  rms(prec ) = 0.45003E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30139365
  Ewald energy   TEWEN  =      -623.52507772
  -Hartree energ DENC   =       -38.07332217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89657398
  PAW double counting   =      1139.21564540     -923.59240416
  entropy T*S    EENTRO =         0.00375400
  eigenvalues    EBANDS =        21.24598481
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12060392 eV

  energy without entropy =      -16.12435792  energy(sigma->0) =      -16.12185525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9970: real time    0.9988
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0216

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.4761535E-03  (-0.1203305E-02)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2059707 magnetization 

 Broyden mixing:
  rms(total) = 0.14791E-01    rms(broyden)= 0.14791E-01
  rms(prec ) = 0.27916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3329
  1.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30139365
  Ewald energy   TEWEN  =      -623.52507772
  -Hartree energ DENC   =       -38.18401520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90485721
  PAW double counting   =      1141.66960496     -926.04776463
  entropy T*S    EENTRO =         0.00376320
  eigenvalues    EBANDS =        21.36682894
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12012776 eV

  energy without entropy =      -16.12389097  energy(sigma->0) =      -16.12138216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9349: real time    0.9358
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9487: real time    0.9597

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.8143806E-03  (-0.1386136E-03)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2033241 magnetization 

 Broyden mixing:
  rms(total) = 0.34564E-02    rms(broyden)= 0.34563E-02
  rms(prec ) = 0.63830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  0.9368  2.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30139365
  Ewald energy   TEWEN  =      -623.52507772
  -Hartree energ DENC   =       -38.32058078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91762136
  PAW double counting   =      1136.89806007     -921.27802720
  entropy T*S    EENTRO =         0.00376629
  eigenvalues    EBANDS =        21.51877742
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11931338 eV

  energy without entropy =      -16.12307967  energy(sigma->0) =      -16.12056881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0129
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9912: real time    0.9924
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0053: real time    1.0173

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1287003E-04  (-0.1667301E-04)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2025094 magnetization 

 Broyden mixing:
  rms(total) = 0.21707E-02    rms(broyden)= 0.21707E-02
  rms(prec ) = 0.26603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4280
  2.3372  0.9734  0.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30139365
  Ewald energy   TEWEN  =      -623.52507772
  -Hartree energ DENC   =       -38.35186142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92099043
  PAW double counting   =      1136.65135782     -921.03005989
  entropy T*S    EENTRO =         0.00376847
  eigenvalues    EBANDS =        21.55217277
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11930051 eV

  energy without entropy =      -16.12306898  energy(sigma->0) =      -16.12055667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6155: real time    0.6166
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6202: real time    0.6319

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2464587E-05  (-0.7692568E-06)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2025094 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30139365
  Ewald energy   TEWEN  =      -623.52507772
  -Hartree energ DENC   =       -38.35019766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92092728
  PAW double counting   =      1138.05120940     -922.42828480
  entropy T*S    EENTRO =         0.00377017
  eigenvalues    EBANDS =        21.54881501
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.11930298 eV

  energy without entropy =      -16.12307315  energy(sigma->0) =      -16.12055970


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6990       2 -86.7684       3 -86.7684       4 -86.6990
 
 
 
 E-fermi :   6.1864     XC(G=0):  -9.1654     alpha+bet :-10.9641


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0497      2.00000
      2      -3.6732      2.00000
      3      -1.1280      2.00000
      4      -0.1964      2.00000
      5       2.0735      2.00000
      6       2.7035      2.00000
      7       3.5813      2.00000
      8       4.2429      2.00000
      9       4.7257      2.00000
     10       5.9249      2.06903
     11       8.1221     -0.00000
     12       8.5010     -0.00000
     13       8.9087     -0.00000
     14       9.1357     -0.00000
     15       9.2316     -0.00000
     16       9.6726     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9375      2.00000
      2      -3.5649      2.00000
      3      -1.5226      2.00000
      4      -0.2599      2.00000
      5       1.9528      2.00000
      6       2.8698      2.00000
      7       3.5338      2.00000
      8       4.4976      2.00000
      9       4.9117      2.00000
     10       5.5442      2.00005
     11       8.0657     -0.00000
     12       8.4166     -0.00000
     13       8.9523     -0.00000
     14       9.0611     -0.00000
     15       9.1799     -0.00000
     16       9.6194     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6033      2.00000
      2      -3.2466      2.00000
      3      -2.4035      2.00000
      4      -0.5862      2.00000
      5       1.8263      2.00000
      6       3.2465      2.00000
      7       3.7130      2.00000
      8       4.6807      2.00000
      9       5.0694      2.00000
     10       5.2073      2.00000
     11       7.3825     -0.00000
     12       7.6417     -0.00000
     13       8.9382     -0.00000
     14       9.0249     -0.00000
     15       9.4582     -0.00000
     16       9.6578     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0550      2.00000
      2      -3.4093      2.00000
      3      -2.7072      2.00000
      4      -1.2529      2.00000
      5       2.0849      2.00000
      6       3.4059      2.00000
      7       4.1256      2.00000
      8       4.2039      2.00000
      9       5.2188      2.00000
     10       5.4029      2.00000
     11       6.7643     -0.00034
     12       7.0493     -0.00000
     13       8.4521     -0.00000
     14       8.5386     -0.00000
     15       9.3972     -0.00000
     16       9.4753     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3101      2.00000
      2      -4.3101      2.00000
      3      -2.0248      2.00000
      4      -2.0248      2.00000
      5       2.6950      2.00000
      6       2.6950      2.00000
      7       4.6421      2.00000
      8       4.6421      2.00000
      9       4.9218      2.00000
     10       4.9218      2.00000
     11       6.9566     -0.00000
     12       6.9566     -0.00000
     13       8.0193     -0.00000
     14       8.0193     -0.00000
     15       9.4888     -0.00000
     16       9.4888     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9535      2.00000
      2      -3.5981      2.00000
      3      -1.5220      2.00000
      4      -0.1598      2.00000
      5       1.9089      2.00000
      6       2.8175      2.00000
      7       3.6089      2.00000
      8       4.7047      2.00000
      9       4.8169      2.00000
     10       5.6635      2.00137
     11       8.0309     -0.00000
     12       8.2227     -0.00000
     13       8.5409     -0.00000
     14       8.8538     -0.00000
     15       9.4009     -0.00000
     16       9.6395     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8423      2.00000
      2      -3.4906      2.00000
      3      -1.7700      2.00000
      4      -0.2961      2.00000
      5       1.8629      2.00000
      6       2.6426      2.00000
      7       4.0136      2.00000
      8       4.1849      2.00000
      9       5.3638      2.00000
     10       5.5409      2.00005
     11       7.1743     -0.00000
     12       8.1766     -0.00000
     13       8.8363     -0.00000
     14       9.2827     -0.00000
     15       9.3102     -0.00000
     16       9.7149     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5113      2.00000
      2      -3.1748      2.00000
      3      -2.4649      2.00000
      4      -0.6559      2.00000
      5       1.9054      2.00000
      6       2.4856      2.00000
      7       4.1031      2.00000
      8       4.5022      2.00000
      9       4.8839      2.00000
     10       5.4381      2.00000
     11       6.8688     -0.00002
     12       8.1525     -0.00000
     13       8.3299     -0.00000
     14       9.0655     -0.00000
     15       9.5174     -0.00000
     16      10.2369     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9703      2.00000
      2      -3.3750      2.00000
      3      -2.6508      2.00000
      4      -1.2608      2.00000
      5       2.1381      2.00000
      6       2.7740      2.00000
      7       3.6209      2.00000
      8       4.4106      2.00000
      9       4.6341      2.00000
     10       5.3282      2.00000
     11       6.9513     -0.00000
     12       7.9037     -0.00000
     13       8.2456     -0.00000
     14       8.6899     -0.00000
     15       9.4294     -0.00000
     16      10.0947     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2413      2.00000
      2      -4.2413      2.00000
      3      -1.9868      2.00000
      4      -1.9868      2.00000
      5       2.6706      2.00000
      6       2.6706      2.00000
      7       3.5913      2.00000
      8       3.5913      2.00000
      9       5.1400      2.00000
     10       5.1400      2.00000
     11       7.2053     -0.00000
     12       7.2053     -0.00000
     13       8.7003     -0.00000
     14       8.7003     -0.00000
     15       9.4749     -0.00000
     16       9.4749     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6751      2.00000
      2      -3.4083      2.00000
      3      -2.2877      2.00000
      4      -0.3560      2.00000
      5       1.7753      2.00000
      6       3.1480      2.00000
      7       3.9026      2.00000
      8       4.9478      2.00000
      9       5.0513      2.00000
     10       5.6037      2.00030
     11       7.2114     -0.00000
     12       7.4434     -0.00000
     13       8.0606     -0.00000
     14       8.8520     -0.00000
     15       9.1337     -0.00000
     16       9.7810     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5669      2.00000
      2      -3.3034      2.00000
      3      -2.3667      2.00000
      4      -0.4834      2.00000
      5       1.8589      2.00000
      6       2.4607      2.00000
      7       4.1096      2.00000
      8       4.7495      2.00000
      9       4.9536      2.00000
     10       5.6931      2.00268
     11       6.6632     -0.00383
     12       7.8528     -0.00000
     13       8.1605     -0.00000
     14       8.8894     -0.00000
     15       9.3793     -0.00000
     16      10.0856     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2466      2.00000
      2      -2.9963      2.00000
      3      -2.6899      2.00000
      4      -0.8251      2.00000
      5       1.9198      2.00000
      6       2.1133      2.00000
      7       3.4436      2.00000
      8       4.1524      2.00000
      9       4.6436      2.00000
     10       5.7547      2.00926
     11       6.9014     -0.00001
     12       7.5043     -0.00000
     13       8.4571     -0.00000
     14       9.2852     -0.00000
     15      10.2231     -0.00000
     16      10.5718     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7304      2.00000
      2      -3.3162      2.00000
      3      -2.5070      2.00000
      4      -1.3017      2.00000
      5       1.7888      2.00000
      6       2.4885      2.00000
      7       3.0062      2.00000
      8       3.6550      2.00000
      9       3.9340      2.00000
     10       5.0793      2.00000
     11       7.4971     -0.00000
     12       7.8437     -0.00000
     13       8.5963     -0.00000
     14       9.6374     -0.00000
     15      10.0341     -0.00000
     16      11.0949     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0569      2.00000
      2      -4.0569      2.00000
      3      -1.9025      2.00000
      4      -1.9025      2.00000
      5       2.1412      2.00000
      6       2.1412      2.00000
      7       3.2021      2.00000
      8       3.2021      2.00000
      9       4.2260      2.00000
     10       4.2260      2.00000
     11       7.9620     -0.00000
     12       7.9620     -0.00000
     13       8.9190     -0.00000
     14       8.9190     -0.00000
     15      10.7086     -0.00000
     16      10.7086     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2661      2.00000
      2      -3.4241      2.00000
      3      -2.7745      2.00000
      4      -0.8047      2.00000
      5       1.9615      2.00000
      6       3.6372      2.00000
      7       4.1667      2.00000
      8       4.4702      2.00000
      9       5.2160      2.00000
     10       6.1653      1.17776
     11       6.5233     -0.03847
     12       6.6230     -0.00848
     13       7.9833     -0.00000
     14       8.4012     -0.00000
     15       8.4479     -0.00000
     16       9.9267     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1635      2.00000
      2      -3.3466      2.00000
      3      -2.7505      2.00000
      4      -0.8403      2.00000
      5       2.0630      2.00000
      6       2.6186      2.00000
      7       4.0650      2.00000
      8       4.2805      2.00000
      9       4.9127      2.00000
     10       5.7556      2.00941
     11       6.7035     -0.00157
     12       7.7048     -0.00000
     13       7.7701     -0.00000
     14       8.3503     -0.00000
     15       9.4095     -0.00000
     16      10.0257     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8638      2.00000
      2      -3.2038      2.00000
      3      -2.6662      2.00000
      4      -1.0051      2.00000
      5       1.7173      2.00000
      6       2.3459      2.00000
      7       3.0449      2.00000
      8       3.6679      2.00000
      9       4.1597      2.00000
     10       5.3450      2.00000
     11       7.1573     -0.00000
     12       7.6789     -0.00000
     13       8.7382     -0.00000
     14       9.5101     -0.00000
     15       9.9308     -0.00000
     16      10.9252     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3966      2.00000
      2      -3.3511      2.00000
      3      -2.3522      2.00000
      4      -1.3535      2.00000
      5       1.3425      2.00000
      6       2.1263      2.00000
      7       2.8913      2.00000
      8       3.0765      2.00000
      9       3.7984      2.00000
     10       4.3344      2.00000
     11       7.0196     -0.00000
     12       8.0374     -0.00000
     13       9.1872     -0.00000
     14      10.7970     -0.00000
     15      11.0769     -0.00000
     16      11.2722     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8362      2.00000
      2      -3.8362      2.00000
      3      -1.8441      2.00000
      4      -1.8441      2.00000
      5       1.5143      2.00000
      6       1.5143      2.00000
      7       3.2233      2.00000
      8       3.2233      2.00000
      9       3.5753      2.00000
     10       3.5753      2.00000
     11       7.3670     -0.00000
     12       7.3670     -0.00000
     13      10.3767     -0.00000
     14      10.3767     -0.00000
     15      11.5702     -0.00000
     16      11.5702     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9870      2.00000
      2      -3.7350      2.00000
      3      -2.7105      2.00000
      4      -1.0627      2.00000
      5       2.1493      2.00000
      6       3.8036      2.00000
      7       3.9814      2.00000
      8       5.0330      2.00000
      9       5.0809      2.00000
     10       5.4209      2.00000
     11       6.4567     -0.06678
     12       7.3258     -0.00000
     13       7.4334     -0.00000
     14       8.0196     -0.00000
     15       8.2775     -0.00000
     16       9.9885     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8896      2.00000
      2      -3.6621      2.00000
      3      -2.6637      2.00000
      4      -1.0556      2.00000
      5       2.2361      2.00000
      6       2.8642      2.00000
      7       3.8334      2.00000
      8       3.8439      2.00000
      9       4.9981      2.00000
     10       6.0892      1.72492
     11       6.5671     -0.02157
     12       7.2197     -0.00000
     13       7.7701     -0.00000
     14       8.6109     -0.00000
     15       9.3211     -0.00000
     16       9.7927     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6084      2.00000
      2      -3.4951      2.00000
      3      -2.5351      2.00000
      4      -1.1028      2.00000
      5       1.7493      2.00000
      6       2.3593      2.00000
      7       2.8460      2.00000
      8       3.7475      2.00000
      9       3.8934      2.00000
     10       4.9239      2.00000
     11       7.1703     -0.00000
     12       8.4141     -0.00000
     13       8.6151     -0.00000
     14       8.9428     -0.00000
     15      10.4885     -0.00000
     16      10.6948     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1862      2.00000
      2      -3.4473      2.00000
      3      -2.2840      2.00000
      4      -1.3629      2.00000
      5       1.2037      2.00000
      6       1.8136      2.00000
      7       2.9400      2.00000
      8       3.1036      2.00000
      9       3.6178      2.00000
     10       4.0449      2.00000
     11       6.8583     -0.00002
     12       7.7724     -0.00000
     13      10.2123     -0.00000
     14      10.4461     -0.00000
     15      11.2507     -0.00000
     16      11.6772      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7290      2.00000
      2      -3.7290      2.00000
      3      -1.8365      2.00000
      4      -1.8365      2.00000
      5       1.3018      2.00000
      6       1.3018      2.00000
      7       3.0248      2.00000
      8       3.0248      2.00000
      9       3.5694      2.00000
     10       3.5694      2.00000
     11       7.0936     -0.00000
     12       7.0936     -0.00000
     13      11.3322     -0.00000
     14      11.3322     -0.00000
     15      11.4184     -0.00000
     16      11.4184     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9768      2.00000
      2      -3.9077      2.00000
      3      -1.1252      2.00000
      4       0.0584      2.00000
      5       2.3271      2.00000
      6       2.7852      2.00000
      7       3.4004      2.00000
      8       4.2470      2.00000
      9       4.5366      2.00000
     10       6.0358      1.95417
     11       7.7126     -0.00000
     12       7.9433     -0.00000
     13       8.5116     -0.00000
     14       9.3127     -0.00000
     15       9.7160     -0.00000
     16       9.8124     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8650      2.00000
      2      -3.7981      2.00000
      3      -1.4989      2.00000
      4      -0.0932      2.00000
      5       2.2177      2.00000
      6       2.9535      2.00000
      7       3.4040      2.00000
      8       4.4267      2.00000
      9       4.7676      2.00000
     10       5.8169      2.02532
     11       7.7020     -0.00000
     12       8.0553     -0.00000
     13       8.4003     -0.00000
     14       8.9935     -0.00000
     15       9.3593     -0.00000
     16       9.8914     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5318      2.00000
      2      -3.4750      2.00000
      3      -2.3549      2.00000
      4      -0.6043      2.00000
      5       2.1735      2.00000
      6       3.3342      2.00000
      7       3.6435      2.00000
      8       4.7660      2.00000
      9       5.1289      2.00000
     10       5.2552      2.00000
     11       7.3382     -0.00000
     12       7.6444     -0.00000
     13       8.0489     -0.00000
     14       8.6963     -0.00000
     15       9.3999     -0.00000
     16       9.7418     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9856      2.00000
      2      -3.3630      2.00000
      3      -2.9096      2.00000
      4      -1.3937      2.00000
      5       2.4960      2.00000
      6       3.6446      2.00000
      7       4.1062      2.00000
      8       4.4664      2.00000
      9       5.1341      2.00000
     10       5.3842      2.00000
     11       6.6740     -0.00304
     12       6.9212     -0.00000
     13       8.2320     -0.00000
     14       8.3967     -0.00000
     15       8.8077     -0.00000
     16       9.2004     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2453      2.00000
      2      -4.2453      2.00000
      3      -2.2166      2.00000
      4      -2.2166      2.00000
      5       3.1043      2.00000
      6       3.1043      2.00000
      7       4.6685      2.00000
      8       4.6685      2.00000
      9       4.9676      2.00000
     10       4.9676      2.00000
     11       6.6819     -0.00256
     12       6.6819     -0.00256
     13       8.1066     -0.00000
     14       8.1066     -0.00000
     15       8.8567     -0.00000
     16       8.8567     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8891      2.00000
      2      -3.8101      2.00000
      3      -1.4505      2.00000
      4      -0.0441      2.00000
      5       2.0653      2.00000
      6       2.8929      2.00000
      7       3.4671      2.00000
      8       4.5949      2.00000
      9       4.6363      2.00000
     10       6.1463      1.33268
     11       7.5986     -0.00000
     12       8.0777     -0.00000
     13       8.6854     -0.00000
     14       8.8104     -0.00000
     15       9.3421     -0.00000
     16       9.4867     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7782      2.00000
      2      -3.7010      2.00000
      3      -1.7151      2.00000
      4      -0.1886      2.00000
      5       2.0667      2.00000
      6       2.5828      2.00000
      7       3.8372      2.00000
      8       4.1261      2.00000
      9       5.4438      2.00000
     10       5.8890      2.05641
     11       7.2841     -0.00000
     12       7.7207     -0.00000
     13       8.6426     -0.00000
     14       9.0627     -0.00000
     15       9.2276     -0.00000
     16       9.8497     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4484      2.00000
      2      -3.3794      2.00000
      3      -2.4187      2.00000
      4      -0.6411      2.00000
      5       2.2056      2.00000
      6       2.4056      2.00000
      7       3.7859      2.00000
      8       4.7906      2.00000
      9       5.1380      2.00000
     10       5.4831      2.00001
     11       6.8282     -0.00006
     12       7.9710     -0.00000
     13       8.2031     -0.00000
     14       8.6847     -0.00000
     15       9.5135     -0.00000
     16      10.4017     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9097      2.00000
      2      -3.3310      2.00000
      3      -2.8341      2.00000
      4      -1.3608      2.00000
      5       2.5055      2.00000
      6       2.6920      2.00000
      7       3.9649      2.00000
      8       4.4372      2.00000
      9       4.5530      2.00000
     10       5.2547      2.00000
     11       6.6981     -0.00178
     12       7.8970     -0.00000
     13       8.3661     -0.00000
     14       8.5315     -0.00000
     15       9.3821     -0.00000
     16      10.0960     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1852      2.00000
      2      -4.1852      2.00000
      3      -2.1481      2.00000
      4      -2.1481      2.00000
      5       2.9200      2.00000
      6       2.9200      2.00000
      7       3.7849      2.00000
      8       3.7849      2.00000
      9       4.8935      2.00000
     10       4.8935      2.00000
     11       7.0868     -0.00000
     12       7.0868     -0.00000
     13       8.9346     -0.00000
     14       8.9346     -0.00000
     15       9.2897     -0.00000
     16       9.2897     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6178      2.00000
      2      -3.5940      2.00000
      3      -2.2014      2.00000
      4      -0.4026      2.00000
      5       1.9249      2.00000
      6       3.2193      2.00000
      7       3.8381      2.00000
      8       4.8789      2.00000
      9       5.1083      2.00000
     10       5.9731      2.06148
     11       7.2992     -0.00000
     12       7.5273     -0.00000
     13       7.6250     -0.00000
     14       8.6016     -0.00000
     15       8.9596     -0.00000
     16       9.8830     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5101      2.00000
      2      -3.4869      2.00000
      3      -2.2942      2.00000
      4      -0.4999      2.00000
      5       2.0192      2.00000
      6       2.4130      2.00000
      7       3.8752      2.00000
      8       4.8685      2.00000
      9       5.4942      2.00001
     10       5.7672      2.01157
     11       6.6025     -0.01223
     12       7.4735     -0.00000
     13       8.0917     -0.00000
     14       9.0059     -0.00000
     15       9.2119     -0.00000
     16      10.0080     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1913      2.00000
      2      -3.1710      2.00000
      3      -2.6434      2.00000
      4      -0.8144      2.00000
      5       1.7967      2.00000
      6       2.3278      2.00000
      7       3.1896      2.00000
      8       4.4216      2.00000
      9       5.0188      2.00000
     10       5.6484      2.00095
     11       6.7415     -0.00062
     12       7.7204     -0.00000
     13       8.5195     -0.00000
     14       9.2252     -0.00000
     15      10.1638     -0.00000
     16      10.2662     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6781      2.00000
      2      -3.2737      2.00000
      3      -2.6666      2.00000
      4      -1.3513      2.00000
      5       1.7349      2.00000
      6       2.5927      2.00000
      7       3.1291      2.00000
      8       3.5363      2.00000
      9       4.2875      2.00000
     10       4.8660      2.00000
     11       7.6189     -0.00000
     12       8.1176     -0.00000
     13       9.0432     -0.00000
     14       9.5155     -0.00000
     15       9.8690     -0.00000
     16      10.6808     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0095      2.00000
      2      -4.0095      2.00000
      3      -2.0235      2.00000
      4      -2.0235      2.00000
      5       2.1510      2.00000
      6       2.1510      2.00000
      7       3.4538      2.00000
      8       3.4538      2.00000
      9       4.0582      2.00000
     10       4.0582      2.00000
     11       8.3361     -0.00000
     12       8.3361     -0.00000
     13       8.9929     -0.00000
     14       8.9929     -0.00000
     15      10.5346     -0.00000
     16      10.5346     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2103      2.00000
      2      -3.4825      2.00000
      3      -2.8266      2.00000
      4      -0.9133      2.00000
      5       2.1236      2.00000
      6       3.7104      2.00000
      7       4.3889      2.00000
      8       4.8489      2.00000
      9       5.0855      2.00000
     10       6.1553      1.25981
     11       6.4221     -0.07020
     12       6.6861     -0.00234
     13       7.5828     -0.00000
     14       8.1064     -0.00000
     15       8.2594     -0.00000
     16      10.2578     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1084      2.00000
      2      -3.3896      2.00000
      3      -2.8192      2.00000
      4      -0.9291      2.00000
      5       2.1929      2.00000
      6       2.6177      2.00000
      7       4.0497      2.00000
      8       4.7262      2.00000
      9       5.1088      2.00000
     10       5.7517      2.00876
     11       6.4497     -0.06865
     12       7.2243     -0.00000
     13       8.0100     -0.00000
     14       8.3819     -0.00000
     15       9.1554     -0.00000
     16      10.2354     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8108      2.00000
      2      -3.1793      2.00000
      3      -2.8016      2.00000
      4      -1.0463      2.00000
      5       1.6300      2.00000
      6       2.3401      2.00000
      7       3.2124      2.00000
      8       3.5760      2.00000
      9       4.7177      2.00000
     10       5.1555      2.00000
     11       7.2598     -0.00000
     12       7.7322     -0.00000
     13       9.1176     -0.00000
     14       9.5604     -0.00000
     15       9.6725     -0.00000
     16      10.3629     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3478      2.00000
      2      -3.3060      2.00000
      3      -2.4888      2.00000
      4      -1.3884      2.00000
      5       1.2401      2.00000
      6       2.0587      2.00000
      7       2.8015      2.00000
      8       3.2741      2.00000
      9       3.8912      2.00000
     10       4.5009      2.00000
     11       7.5045     -0.00000
     12       8.6032     -0.00000
     13       9.2603     -0.00000
     14      10.0303     -0.00000
     15      10.7237     -0.00000
     16      11.0211     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7930      2.00000
      2      -3.7930      2.00000
      3      -1.9303      2.00000
      4      -1.9303      2.00000
      5       1.4584      2.00000
      6       1.4584      2.00000
      7       3.0365      2.00000
      8       3.0365      2.00000
      9       3.8964      2.00000
     10       3.8964      2.00000
     11       7.9948     -0.00000
     12       7.9948     -0.00000
     13      10.0677     -0.00000
     14      10.0677     -0.00000
     15      11.0375     -0.00000
     16      11.0375     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9123      2.00000
      2      -3.7037      2.00000
      3      -2.9496      2.00000
      4      -1.1002      2.00000
      5       2.4188      2.00000
      6       4.0673      2.00000
      7       4.2763      2.00000
      8       5.0565      2.00000
      9       5.0987      2.00000
     10       5.4265      2.00000
     11       6.2693      0.36087
     12       6.8375     -0.00004
     13       7.1476     -0.00000
     14       8.0177     -0.00000
     15       8.0965     -0.00000
     16      10.1727     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8156      2.00000
      2      -3.6276      2.00000
      3      -2.8961      2.00000
      4      -1.0945      2.00000
      5       2.3957      2.00000
      6       3.0061      2.00000
      7       3.8792      2.00000
      8       4.2698      2.00000
      9       4.8653      2.00000
     10       5.9769      2.05882
     11       6.5829     -0.01693
     12       6.9300     -0.00000
     13       7.7378     -0.00000
     14       8.4657     -0.00000
     15       9.0987     -0.00000
     16      10.0476     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5375      2.00000
      2      -3.4541      2.00000
      3      -2.7395      2.00000
      4      -1.1500      2.00000
      5       1.7127      2.00000
      6       2.3469      2.00000
      7       3.1315      2.00000
      8       3.5510      2.00000
      9       4.4874      2.00000
     10       4.7338      2.00000
     11       7.2492     -0.00000
     12       8.3320     -0.00000
     13       8.9389     -0.00000
     14       9.0482     -0.00000
     15       9.8209     -0.00000
     16      10.6402     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1224      2.00000
      2      -3.4062      2.00000
      3      -2.4275      2.00000
      4      -1.4295      2.00000
      5       1.1437      2.00000
      6       1.7120      2.00000
      7       2.6744      2.00000
      8       3.5674      2.00000
      9       3.6296      2.00000
     10       4.3799      2.00000
     11       7.2146     -0.00000
     12       8.1992     -0.00000
     13       9.8018     -0.00000
     14      10.2899     -0.00000
     15      10.6666     -0.00000
     16      11.1098     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6780      2.00000
      2      -3.6780      2.00000
      3      -1.9298      2.00000
      4      -1.9298      2.00000
      5       1.1974      2.00000
      6       1.1974      2.00000
      7       2.8567      2.00000
      8       2.8567      2.00000
      9       4.0173      2.00000
     10       4.0173      2.00000
     11       7.5425     -0.00000
     12       7.5425     -0.00000
     13      10.4048     -0.00000
     14      10.4048     -0.00000
     15      11.2910     -0.00000
     16      11.2910     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1756      2.00000
      2      -3.4678      2.00000
      3      -3.0178      2.00000
      4      -0.7437      2.00000
      5       2.4437      2.00000
      6       3.7302      2.00000
      7       4.1211      2.00000
      8       4.7527      2.00000
      9       5.1337      2.00000
     10       6.0749      1.80018
     11       6.3128      0.13262
     12       6.4130     -0.06796
     13       7.2446     -0.00000
     14       8.4931     -0.00000
     15       8.5153     -0.00000
     16       9.9131     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0737      2.00000
      2      -3.3747      2.00000
      3      -2.9953      2.00000
      4      -0.7972      2.00000
      5       2.3515      2.00000
      6       2.8958      2.00000
      7       4.0400      2.00000
      8       4.3450      2.00000
      9       4.7940      2.00000
     10       5.8052      2.02140
     11       6.5609     -0.02362
     12       7.2249     -0.00000
     13       8.0579     -0.00000
     14       8.1151     -0.00000
     15       9.0175     -0.00000
     16      10.2470     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7764      2.00000
      2      -3.1768      2.00000
      3      -2.9172      2.00000
      4      -1.0239      2.00000
      5       1.6884      2.00000
      6       2.7492      2.00000
      7       3.1187      2.00000
      8       3.4769      2.00000
      9       4.5194      2.00000
     10       5.2303      2.00000
     11       7.2254     -0.00000
     12       7.6385     -0.00000
     13       8.6741     -0.00000
     14       9.2255     -0.00000
     15       9.7346     -0.00000
     16      10.9306     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3154      2.00000
      2      -3.3118      2.00000
      3      -2.5383      2.00000
      4      -1.4540      2.00000
      5       1.2879      2.00000
      6       2.0368      2.00000
      7       2.8659      2.00000
      8       3.5012      2.00000
      9       4.1325      2.00000
     10       4.3839      2.00000
     11       7.2737     -0.00000
     12       7.9346     -0.00000
     13       9.0500     -0.00000
     14      10.3085     -0.00000
     15      10.7052     -0.00000
     16      10.9565     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7703      2.00000
      2      -3.7702      2.00000
      3      -1.9920      2.00000
      4      -1.9920      2.00000
      5       1.4083      2.00000
      6       1.4083      2.00000
      7       3.2550      2.00000
      8       3.2550      2.00000
      9       4.0016      2.00000
     10       4.0016      2.00000
     11       7.5082     -0.00000
     12       7.5082     -0.00000
     13       9.9091     -0.00000
     14       9.9091     -0.00000
     15      11.0787     -0.00000
     16      11.0787     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5872      2.00000
      2      -3.6441      2.00000
      3      -2.3500      2.00000
      4      -0.2022      2.00000
      5       2.2713      2.00000
      6       3.2407      2.00000
      7       3.7945      2.00000
      8       4.8749      2.00000
      9       5.0754      2.00000
     10       5.4967      2.00001
     11       6.9467     -0.00000
     12       7.3137     -0.00000
     13       7.5070     -0.00000
     14       8.5484     -0.00000
     15       9.3546     -0.00000
     16       9.9624     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4794      2.00000
      2      -3.5382      2.00000
      3      -2.4114      2.00000
      4      -0.3827      2.00000
      5       2.2928      2.00000
      6       2.5936      2.00000
      7       3.9762      2.00000
      8       4.5826      2.00000
      9       5.1640      2.00000
     10       5.6704      2.00161
     11       6.5319     -0.03477
     12       7.2692     -0.00000
     13       8.3485     -0.00000
     14       8.6265     -0.00000
     15       8.9145     -0.00000
     16      10.4911     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1607      2.00000
      2      -3.2282      2.00000
      3      -2.6833      2.00000
      4      -0.8495      2.00000
      5       1.8724      2.00000
      6       2.7399      2.00000
      7       3.3683      2.00000
      8       4.0339      2.00000
      9       4.9187      2.00000
     10       5.7608      2.01034
     11       6.6589     -0.00419
     12       7.6773     -0.00000
     13       8.2643     -0.00000
     14       8.5088     -0.00000
     15      10.1197     -0.00000
     16      10.6888     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6482      2.00000
      2      -3.2684      2.00000
      3      -2.7221      2.00000
      4      -1.4383      2.00000
      5       1.7103      2.00000
      6       2.8737      2.00000
      7       3.2071      2.00000
      8       3.5485      2.00000
      9       4.4559      2.00000
     10       5.0171      2.00000
     11       7.4564     -0.00000
     12       7.6527     -0.00000
     13       8.3523     -0.00000
     14       9.3422     -0.00000
     15       9.7703     -0.00000
     16      10.8483     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9838      2.00000
      2      -3.9838      2.00000
      3      -2.0966      2.00000
      4      -2.0966      2.00000
      5       2.0778      2.00000
      6       2.0778      2.00000
      7       3.7764      2.00000
      8       3.7764      2.00000
      9       4.1884      2.00000
     10       4.1884      2.00000
     11       7.8143     -0.00000
     12       7.8143     -0.00000
     13       8.7396     -0.00000
     14       8.7396     -0.00000
     15      10.3798     -0.00000
     16      10.3798     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8724      2.00000
      2      -3.8478      2.00000
      3      -1.5545      2.00000
      4       0.0943      2.00000
      5       2.2827      2.00000
      6       2.9055      2.00000
      7       3.5020      2.00000
      8       4.6234      2.00000
      9       4.6807      2.00000
     10       5.6703      2.00160
     11       7.3765     -0.00000
     12       7.9255     -0.00000
     13       8.4246     -0.00000
     14       8.4332     -0.00000
     15       9.9204     -0.00000
     16       9.9920     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7615      2.00000
      2      -3.7393      2.00000
      3      -1.7746      2.00000
      4      -0.1491      2.00000
      5       2.2810      2.00000
      6       2.6786      2.00000
      7       3.9557      2.00000
      8       4.0982      2.00000
      9       5.3602      2.00000
     10       5.5727      2.00013
     11       7.0276     -0.00000
     12       7.5779     -0.00000
     13       8.3158     -0.00000
     14       9.0880     -0.00000
     15       9.4105     -0.00000
     16      10.1938     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4317      2.00000
      2      -3.4204      2.00000
      3      -2.4210      2.00000
      4      -0.6924      2.00000
      5       2.1917      2.00000
      6       2.7179      2.00000
      7       4.1005      2.00000
      8       4.4625      2.00000
      9       5.1517      2.00000
     10       5.4039      2.00000
     11       6.6464     -0.00540
     12       7.8138     -0.00000
     13       8.2778     -0.00000
     14       8.5884     -0.00000
     15       9.1860     -0.00000
     16      10.2595     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8932      2.00000
      2      -3.3264      2.00000
      3      -2.8662      2.00000
      4      -1.4157      2.00000
      5       2.3415      2.00000
      6       3.1826      2.00000
      7       3.7301      2.00000
      8       4.5866      2.00000
      9       4.6589      2.00000
     10       5.3834      2.00000
     11       6.7186     -0.00110
     12       7.9456     -0.00000
     13       8.2253     -0.00000
     14       8.3462     -0.00000
     15       8.5194     -0.00000
     16       9.8657     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1699      2.00000
      2      -4.1699      2.00000
      3      -2.1928      2.00000
      4      -2.1928      2.00000
      5       2.9075      2.00000
      6       2.9075      2.00000
      7       3.8586      2.00000
      8       3.8586      2.00000
      9       5.1471      2.00000
     10       5.1471      2.00000
     11       7.1436     -0.00000
     12       7.1436     -0.00000
     13       8.3798     -0.00000
     14       8.3798     -0.00000
     15       9.0197     -0.00000
     16       9.0197     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8309      2.00000
      2      -4.2741      2.00000
      3      -1.1012      2.00000
      4       0.3463      2.00000
      5       2.9549      2.00000
      6       2.9724      2.00000
      7       3.4022      2.00000
      8       4.2029      2.00000
      9       4.2102      2.00000
     10       5.1452      2.00000
     11       7.2982     -0.00000
     12       7.8841     -0.00000
     13       8.4371     -0.00000
     14       9.3704     -0.00000
     15      10.0119     -0.00000
     16      10.0891     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7198      2.00000
      2      -4.1625      2.00000
      3      -1.4497      2.00000
      4       0.0537      2.00000
      5       2.8614      2.00000
      6       3.0802      2.00000
      7       3.5268      2.00000
      8       4.3073      2.00000
      9       4.4769      2.00000
     10       5.3136      2.00000
     11       7.1685     -0.00000
     12       8.1284     -0.00000
     13       8.3181     -0.00000
     14       8.7049     -0.00000
     15       9.6639     -0.00000
     16      10.0777     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3892      2.00000
      2      -3.8320      2.00000
      3      -2.2654      2.00000
      4      -0.7056      2.00000
      5       2.9543      2.00000
      6       3.4059      2.00000
      7       3.8470      2.00000
      8       4.5542      2.00000
      9       4.8928      2.00000
     10       5.6545      2.00110
     11       6.6037     -0.01198
     12       7.4617     -0.00000
     13       7.7008     -0.00000
     14       8.6678     -0.00000
     15       9.3369     -0.00000
     16       9.5756     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8483      2.00000
      2      -3.3758      2.00000
      3      -3.1221      2.00000
      4      -1.6388      2.00000
      5       3.3742      2.00000
      6       3.9009      2.00000
      7       4.2848      2.00000
      8       4.6760      2.00000
      9       5.1344      2.00000
     10       5.4273      2.00000
     11       6.4670     -0.06333
     12       6.6452     -0.00554
     13       7.1184     -0.00000
     14       8.3738     -0.00000
     15       8.4952     -0.00000
     16       8.7551     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1191      2.00000
      2      -4.1191      2.00000
      3      -2.5231      2.00000
      4      -2.5231      2.00000
      5       3.9552      2.00000
      6       3.9552      2.00000
      7       4.6463      2.00000
      8       4.6463      2.00000
      9       5.0080      2.00000
     10       5.0080      2.00000
     11       6.4498     -0.06861
     12       6.4498     -0.06861
     13       7.5016     -0.00000
     14       7.5016     -0.00000
     15       8.3364     -0.00000
     16       8.3364     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7421      2.00000
      2      -4.1783      2.00000
      3      -1.4386      2.00000
      4       0.1663      2.00000
      5       2.7544      2.00000
      6       3.0640      2.00000
      7       3.5051      2.00000
      8       4.3116      2.00000
      9       4.4487      2.00000
     10       5.4456      2.00000
     11       7.2344     -0.00000
     12       8.0668     -0.00000
     13       8.5695     -0.00000
     14       8.7537     -0.00000
     15       9.4582     -0.00000
     16       9.7929     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6320      2.00000
      2      -4.0673      2.00000
      3      -1.6801      2.00000
      4      -0.0778      2.00000
      5       2.5809      2.00000
      6       2.8981      2.00000
      7       3.7038      2.00000
      8       4.1355      2.00000
      9       5.1548      2.00000
     10       5.6362      2.00070
     11       7.0131     -0.00000
     12       7.4089     -0.00000
     13       8.4663     -0.00000
     14       9.0376     -0.00000
     15       9.4141     -0.00000
     16       9.9253     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3050      2.00000
      2      -3.7390      2.00000
      3      -2.3376      2.00000
      4      -0.7340      2.00000
      5       2.4036      2.00000
      6       3.1630      2.00000
      7       3.5779      2.00000
      8       4.7603      2.00000
      9       5.3753      2.00000
     10       5.6916      2.00260
     11       6.5058     -0.04644
     12       6.9534     -0.00000
     13       8.2407     -0.00000
     14       8.7958     -0.00000
     15       9.0697     -0.00000
     16      10.2455     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7722      2.00000
      2      -3.3111      2.00000
      3      -3.0834      2.00000
      4      -1.5981      2.00000
      5       2.6831      2.00000
      6       3.5182      2.00000
      7       3.8717      2.00000
      8       4.4680      2.00000
      9       5.1013      2.00000
     10       5.3128      2.00000
     11       6.6149     -0.00983
     12       7.0187     -0.00000
     13       7.9266     -0.00000
     14       8.2947     -0.00000
     15       8.7181     -0.00000
     16       9.9920     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0602      2.00000
      2      -4.0602      2.00000
      3      -2.4520      2.00000
      4      -2.4520      2.00000
      5       3.2838      2.00000
      6       3.2838      2.00000
      7       4.1648      2.00000
      8       4.1648      2.00000
      9       4.9506      2.00000
     10       4.9506      2.00000
     11       7.0206     -0.00000
     12       7.0206     -0.00000
     13       7.7642     -0.00000
     14       7.7642     -0.00000
     15       9.2285     -0.00000
     16       9.2285     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4699      2.00000
      2      -3.9420      2.00000
      3      -2.2022      2.00000
      4      -0.3659      2.00000
      5       2.7373      2.00000
      6       3.3929      2.00000
      7       3.8657      2.00000
      8       4.5719      2.00000
      9       4.8071      2.00000
     10       5.9434      2.07089
     11       6.8875     -0.00001
     12       7.4286     -0.00000
     13       7.5779     -0.00000
     14       8.5107     -0.00000
     15       9.0502     -0.00000
     16       9.5637     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3633      2.00000
      2      -3.8330      2.00000
      3      -2.2827      2.00000
      4      -0.4836      2.00000
      5       2.4398      2.00000
      6       2.8143      2.00000
      7       3.7128      2.00000
      8       4.9046      2.00000
      9       5.3835      2.00000
     10       5.9489      2.07047
     11       6.3416      0.03281
     12       6.9257     -0.00000
     13       8.0193     -0.00000
     14       8.9512     -0.00000
     15       9.3519     -0.00000
     16       9.6692     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0483      2.00000
      2      -3.5117      2.00000
      3      -2.5910      2.00000
      4      -0.8834      2.00000
      5       1.8051      2.00000
      6       2.7505      2.00000
      7       3.3998      2.00000
      8       4.4082      2.00000
      9       5.4277      2.00000
     10       5.6390      2.00075
     11       6.7108     -0.00132
     12       7.0017     -0.00000
     13       8.5239     -0.00000
     14       9.2034     -0.00000
     15       9.6144     -0.00000
     16      10.0923     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5432      2.00000
      2      -3.2076      2.00000
      3      -2.9569      2.00000
      4      -1.5441      2.00000
      5       1.7333      2.00000
      6       2.8369      2.00000
      7       3.1063      2.00000
      8       3.8546      2.00000
      9       4.7137      2.00000
     10       5.2786      2.00000
     11       7.2570     -0.00000
     12       7.7117     -0.00000
     13       8.6636     -0.00000
     14       9.2829     -0.00000
     15       9.6190     -0.00000
     16      10.5705     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8916      2.00000
      2      -3.8916      2.00000
      3      -2.2967      2.00000
      4      -2.2967      2.00000
      5       2.1930      2.00000
      6       2.1930      2.00000
      7       3.4663      2.00000
      8       3.4663      2.00000
      9       4.7560      2.00000
     10       4.7560      2.00000
     11       7.8210     -0.00000
     12       7.8210     -0.00000
     13       8.7107     -0.00000
     14       8.7107     -0.00000
     15      10.4338     -0.00000
     16      10.4338     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0600      2.00000
      2      -3.6792      2.00000
      3      -2.9676      2.00000
      4      -0.9805      2.00000
      5       2.9607      2.00000
      6       3.8905      2.00000
      7       4.4080      2.00000
      8       4.8614      2.00000
      9       4.9475      2.00000
     10       6.2963      0.20816
     11       6.5479     -0.02832
     12       6.5607     -0.02371
     13       6.6338     -0.00692
     14       7.9220     -0.00000
     15       8.2587     -0.00000
     16       9.3283     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9597      2.00000
      2      -3.5729      2.00000
      3      -2.9605      2.00000
      4      -0.9980      2.00000
      5       2.6914      2.00000
      6       2.8674      2.00000
      7       4.0379      2.00000
      8       4.7207      2.00000
      9       5.4134      2.00000
     10       5.8241      2.02797
     11       6.3069      0.15785
     12       6.7050     -0.00152
     13       7.8318     -0.00000
     14       8.1598     -0.00000
     15       9.1871     -0.00000
     16       9.4922     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6679      2.00000
      2      -3.2621      2.00000
      3      -2.9977      2.00000
      4      -1.1341      2.00000
      5       1.6824      2.00000
      6       2.4028      2.00000
      7       3.3108      2.00000
      8       3.9061      2.00000
      9       4.9029      2.00000
     10       5.4846      2.00001
     11       6.9985     -0.00000
     12       7.6244     -0.00000
     13       9.0212     -0.00000
     14       9.3006     -0.00000
     15       9.6851     -0.00000
     16       9.9061     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2175      2.00000
      2      -3.2332      2.00000
      3      -2.7597      2.00000
      4      -1.5351      2.00000
      5       1.2287      2.00000
      6       2.0339      2.00000
      7       2.4608      2.00000
      8       3.5187      2.00000
      9       4.4638      2.00000
     10       5.2614      2.00000
     11       7.4906     -0.00000
     12       8.6035     -0.00000
     13       9.1024     -0.00000
     14       9.5545     -0.00000
     15      10.4090     -0.00000
     16      10.5678     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6879      2.00000
      2      -3.6879      2.00000
      3      -2.1429      2.00000
      4      -2.1429      2.00000
      5       1.4176      2.00000
      6       1.4176      2.00000
      7       2.7626      2.00000
      8       2.7626      2.00000
      9       4.8473      2.00000
     10       4.8473      2.00000
     11       8.1102     -0.00000
     12       8.1103     -0.00000
     13       9.5062     -0.00000
     14       9.5062     -0.00000
     15      10.6973     -0.00000
     16      10.6973     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7583      2.00000
      2      -3.6778      2.00000
      3      -3.2847      2.00000
      4      -1.2281      2.00000
      5       3.1987      2.00000
      6       4.2574      2.00000
      7       4.7398      2.00000
      8       4.9479      2.00000
      9       5.1744      2.00000
     10       5.4033      2.00000
     11       6.0323      1.96433
     12       6.4151     -0.06864
     13       6.9599     -0.00000
     14       7.5185     -0.00000
     15       7.9589     -0.00000
     16       9.2890     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6638      2.00000
      2      -3.5877      2.00000
      3      -3.2332      2.00000
      4      -1.2185      2.00000
      5       2.8391      2.00000
      6       3.1552      2.00000
      7       4.1764      2.00000
      8       4.4004      2.00000
      9       5.0650      2.00000
     10       5.8423      2.03531
     11       6.4462     -0.06939
     12       6.6894     -0.00217
     13       7.3784     -0.00000
     14       8.3047     -0.00000
     15       9.0177     -0.00000
     16       9.3629     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3935      2.00000
      2      -3.3822      2.00000
      3      -3.0659      2.00000
      4      -1.2671      2.00000
      5       1.8092      2.00000
      6       2.2871      2.00000
      7       2.9639      2.00000
      8       4.2709      2.00000
      9       4.5194      2.00000
     10       5.2081      2.00000
     11       6.8721     -0.00001
     12       8.4816     -0.00000
     13       8.5939     -0.00000
     14       9.3949     -0.00000
     15       9.6939     -0.00000
     16      10.0221     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9958      2.00000
      2      -3.3372      2.00000
      3      -2.6670      2.00000
      4      -1.5566      2.00000
      5       1.1443      2.00000
      6       1.6454      2.00000
      7       2.2739      2.00000
      8       3.3128      2.00000
      9       4.6479      2.00000
     10       5.1650      2.00000
     11       7.3925     -0.00000
     12       8.5878     -0.00000
     13       9.4632     -0.00000
     14       9.7175     -0.00000
     15      10.3254     -0.00000
     16      10.5380     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5831      2.00000
      2      -3.5831      2.00000
      3      -2.0958      2.00000
      4      -2.0958      2.00000
      5       1.1288      2.00000
      6       1.1288      2.00000
      7       2.5218      2.00000
      8       2.5218      2.00000
      9       4.9657      2.00000
     10       4.9657      2.00000
     11       8.0132     -0.00000
     12       8.0132     -0.00000
     13       9.5318     -0.00000
     14       9.5318     -0.00000
     15      10.7990     -0.00000
     16      10.7990     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0310      2.00000
      2      -3.6964      2.00000
      3      -3.0594      2.00000
      4      -0.8810      2.00000
      5       3.1861      2.00000
      6       3.9067      2.00000
      7       4.5061      2.00000
      8       4.8669      2.00000
      9       4.8795      2.00000
     10       5.7231      2.00505
     11       6.2054      0.84042
     12       6.3982     -0.06038
     13       6.8593     -0.00002
     14       8.1037     -0.00000
     15       8.4032     -0.00000
     16       9.6572     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9308      2.00000
      2      -3.5908      2.00000
      3      -3.0437      2.00000
      4      -0.9171      2.00000
      5       2.5647      2.00000
      6       3.2811      2.00000
      7       4.3191      2.00000
      8       4.5438      2.00000
      9       4.8411      2.00000
     10       5.8166      2.02521
     11       6.2539      0.46351
     12       6.6041     -0.01191
     13       7.9749     -0.00000
     14       8.0597     -0.00000
     15       9.2505     -0.00000
     16       9.7332     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6393      2.00000
      2      -3.2808      2.00000
      3      -3.0544      2.00000
      4      -1.1115      2.00000
      5       1.6766      2.00000
      6       2.5604      2.00000
      7       3.2224      2.00000
      8       4.2745      2.00000
      9       4.7947      2.00000
     10       5.2310      2.00000
     11       6.6221     -0.00863
     12       7.8296     -0.00000
     13       9.0522     -0.00000
     14       9.2183     -0.00000
     15       9.4906     -0.00000
     16      10.1790     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1911      2.00000
      2      -3.2417      2.00000
      3      -2.7916      2.00000
      4      -1.5679      2.00000
      5       1.2349      2.00000
      6       2.0364      2.00000
      7       2.4816      2.00000
      8       3.6890      2.00000
      9       4.7160      2.00000
     10       5.1204      2.00000
     11       7.1383     -0.00000
     12       8.2080     -0.00000
     13       9.3310     -0.00000
     14       9.6533     -0.00000
     15      10.0576     -0.00000
     16      10.5978     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6704      2.00000
      2      -3.6704      2.00000
      3      -2.1826      2.00000
      4      -2.1826      2.00000
      5       1.3822      2.00000
      6       1.3822      2.00000
      7       2.8770      2.00000
      8       2.8770      2.00000
      9       4.9840      2.00000
     10       4.9840      2.00000
     11       7.6796     -0.00000
     12       7.6796     -0.00000
     13       9.5519     -0.00000
     14       9.5519     -0.00000
     15      10.5098     -0.00000
     16      10.5098     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4445      2.00000
      2      -3.9822      2.00000
      3      -2.2829      2.00000
      4      -0.2447      2.00000
      5       2.9884      2.00000
      6       3.4114      2.00000
      7       3.9491      2.00000
      8       4.5605      2.00000
      9       4.9280      2.00000
     10       5.2983      2.00000
     11       6.5332     -0.03420
     12       7.4005     -0.00000
     13       7.4865     -0.00000
     14       8.4379     -0.00000
     15       9.2799     -0.00000
     16      10.1113     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3379      2.00000
      2      -3.8739      2.00000
      3      -2.3460      2.00000
      4      -0.4077      2.00000
      5       2.3964      2.00000
      6       3.2039      2.00000
      7       3.9298      2.00000
      8       4.7006      2.00000
      9       5.0197      2.00000
     10       5.7738      2.01296
     11       6.3040      0.17091
     12       6.6817     -0.00258
     13       8.1748     -0.00000
     14       8.8868     -0.00000
     15       9.1344     -0.00000
     16      10.1974     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0230      2.00000
      2      -3.5557      2.00000
      3      -2.6103      2.00000
      4      -0.8958      2.00000
      5       1.8048      2.00000
      6       2.9222      2.00000
      7       3.9115      2.00000
      8       4.1295      2.00000
      9       5.1147      2.00000
     10       5.6499      2.00099
     11       6.3353      0.05134
     12       7.2674     -0.00000
     13       8.4606     -0.00000
     14       8.7515     -0.00000
     15       9.9071     -0.00000
     16      10.1154     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5188      2.00000
      2      -3.2209      2.00000
      3      -2.9763      2.00000
      4      -1.5928      2.00000
      5       1.6961      2.00000
      6       2.9191      2.00000
      7       3.1811      2.00000
      8       4.1285      2.00000
      9       4.8394      2.00000
     10       5.2235      2.00000
     11       6.7513     -0.00048
     12       7.7796     -0.00000
     13       8.3865     -0.00000
     14       9.3041     -0.00000
     15       9.5452     -0.00000
     16      10.3512     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8714      2.00000
      2      -3.8714      2.00000
      3      -2.3429      2.00000
      4      -2.3429      2.00000
      5       2.1288      2.00000
      6       2.1288      2.00000
      7       3.6782      2.00000
      8       3.6782      2.00000
      9       4.9148      2.00000
     10       4.9148      2.00000
     11       7.2948     -0.00000
     12       7.2948     -0.00000
     13       8.9363     -0.00000
     14       8.9363     -0.00000
     15      10.0665     -0.00000
     16      10.0665     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7282      2.00000
      2      -4.2040      2.00000
      3      -1.4951      2.00000
      4       0.2462      2.00000
      5       2.9309      2.00000
      6       3.0748      2.00000
      7       3.5533      2.00000
      8       4.2999      2.00000
      9       4.6181      2.00000
     10       5.0162      2.00000
     11       6.9962     -0.00000
     12       8.1383     -0.00000
     13       8.1792     -0.00000
     14       8.5527     -0.00000
     15       9.9117     -0.00000
     16      10.0790     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6181      2.00000
      2      -4.0932      2.00000
      3      -1.7134      2.00000
      4      -0.0544      2.00000
      5       2.5581      2.00000
      6       3.2525      2.00000
      7       3.8429      2.00000
      8       3.9901      2.00000
      9       5.0167      2.00000
     10       5.4406      2.00000
     11       6.8036     -0.00011
     12       7.3110     -0.00000
     13       8.3356     -0.00000
     14       9.1490     -0.00000
     15       9.4473     -0.00000
     16      10.1243     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2912      2.00000
      2      -3.7660      2.00000
      3      -2.3382      2.00000
      4      -0.7611      2.00000
      5       2.3328      2.00000
      6       3.5375      2.00000
      7       3.8480      2.00000
      8       4.5061      2.00000
      9       5.1581      2.00000
     10       5.5319      2.00004
     11       6.5396     -0.03157
     12       6.8785     -0.00001
     13       8.4691     -0.00000
     14       8.6015     -0.00000
     15       8.9908     -0.00000
     16      10.1999     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7587      2.00000
      2      -3.3282      2.00000
      3      -3.0825      2.00000
      4      -1.6301      2.00000
      5       2.5663      2.00000
      6       3.9366      2.00000
      7       4.0340      2.00000
      8       4.3038      2.00000
      9       5.0789      2.00000
     10       5.3504      2.00000
     11       6.3472      0.01807
     12       7.1593     -0.00000
     13       7.7459     -0.00000
     14       8.4114     -0.00000
     15       8.5688     -0.00000
     16       9.7109     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0480      2.00000
      2      -4.0480      2.00000
      3      -2.4799      2.00000
      4      -2.4799      2.00000
      5       3.1954      2.00000
      6       3.1954      2.00000
      7       4.3917      2.00000
      8       4.3917      2.00000
      9       5.1076      2.00000
     10       5.1076      2.00000
     11       6.6363     -0.00660
     12       6.6363     -0.00660
     13       8.0070     -0.00000
     14       8.0070     -0.00000
     15       8.9306     -0.00000
     16       8.9306     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.911 -67.548   0.030  -0.020  -0.000   0.048  -0.032  -0.000
-67.548 116.752  -0.050   0.032   0.000  -0.080   0.052   0.000
  0.030  -0.050   9.209   0.001   0.000  14.667   0.002   0.000
 -0.020   0.032   0.001   9.213   0.000   0.002  14.672   0.000
 -0.000   0.000   0.000   0.000   9.211   0.000   0.000  14.670
  0.048  -0.080  14.667   0.002   0.000  23.368   0.003   0.000
 -0.032   0.052   0.002  14.672   0.000   0.003  23.376   0.000
 -0.000   0.000   0.000   0.000  14.670   0.000   0.000  23.372
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.007   0.000
  0.002  -0.004  -0.002  -0.002   0.000  -0.004  -0.004   0.000
  0.000  -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.098   0.065   0.000   0.015  -0.009   0.000   0.000   0.001   0.002   0.000   0.002
  0.009   0.006   0.047  -0.033  -0.000  -0.012   0.009   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.098   0.047   2.653  -0.080   0.000  -0.645   0.017   0.000   0.000  -0.004  -0.035   0.000  -0.007
  0.065  -0.033  -0.080   2.556   0.000   0.017  -0.644   0.000   0.000   0.059  -0.124   0.000   0.008
  0.000   0.000   0.000  -0.000   2.705   0.000   0.000  -0.694   0.109   0.000   0.000   0.011   0.000
  0.015  -0.012  -0.645   0.017   0.000   0.188  -0.003   0.000  -0.000   0.002   0.008   0.000   0.002
 -0.009   0.009   0.017  -0.644   0.000  -0.003   0.189   0.000  -0.000  -0.015   0.031   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.694   0.000   0.000   0.209  -0.027   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.109   0.000   0.000  -0.027   0.017   0.000   0.000   0.002   0.000
  0.001  -0.000  -0.004   0.059  -0.000   0.002  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.002  -0.000  -0.035  -0.124   0.000   0.008   0.031  -0.000   0.000  -0.003   0.015   0.000  -0.002
  0.000   0.000   0.000   0.000   0.011   0.000  -0.000  -0.001   0.002  -0.000   0.000   0.007  -0.000
  0.002   0.000  -0.007   0.008   0.000   0.002  -0.001   0.000  -0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1103: real time    0.1104
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.30139    -7.30139    -7.30139
  Ewald    -180.47599  -202.59876  -240.45049    -0.00000    -3.13828     0.00000
  Hartree    25.55854    18.51656    -5.72380    -0.00000    -0.58497    -0.00000
  E(xc)     -79.79806   -79.89006   -80.11959    -0.00000    -0.00281    -0.00000
  Local    -153.24333  -126.25018   -63.92567    -0.00000     2.54569    -0.00000
  n-local   331.21453   331.45318   332.04406     0.39198     0.27486    -0.57175
  augment   -68.39810   -68.84204   -68.89633    -0.00000    -0.23590    -0.00000
  Kinetic   132.23086   135.26114   134.55318     0.77374     1.14023    -0.36232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21295     0.34845     0.17996     0.00000    -0.00119     0.00000
  in kB      -2.61236     4.27460     2.20763     0.00000    -0.01458     0.00000
  external pressure =        1.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      130.60
      direct lattice vectors                 reciprocal lattice vectors
     4.436039623  0.000000000  0.000000000     0.225426300  0.000000000  0.000000000
     0.000000000  4.519828169 -0.258261786     0.000000000  0.219397121 -0.032380750
     0.000000000  0.953346392  6.459438209     0.000000000  0.008771954  0.153517575

  length of vectors
     4.436039623  4.527200661  6.529411253     0.225426300  0.221773781  0.153767984


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.429E-13 0.849E+01 -.262E+02   -.133E-14 -.126E+02 0.288E+02   0.000E+00 0.414E+01 -.264E+01   -.119E-14 0.424E-03 0.604E-03
   -.351E-13 -.609E+01 -.302E+02   0.165E-14 0.960E+01 0.351E+02   -.434E-18 -.342E+01 -.475E+01   -.121E-14 -.898E-03 0.741E-03
   -.503E-13 0.609E+01 0.302E+02   -.963E-15 -.960E+01 -.351E+02   0.434E-18 0.342E+01 0.475E+01   0.907E-15 0.898E-03 -.741E-03
   -.275E-13 -.849E+01 0.262E+02   0.539E-15 0.126E+02 -.288E+02   0.000E+00 -.414E+01 0.264E+01   0.846E-15 -.424E-03 -.604E-03
 -----------------------------------------------------------------------------------------------
   -.156E-12 0.269E-05 0.198E-04   -.104E-15 -.355E-14 0.000E+00   0.000E+00 -.888E-15 0.444E-15   -.646E-15 -.279E-09 -.116E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32703      3.68703      4.16938         0.000000      0.016409      0.028981
      1.10901      1.07348      4.86252         0.000000      0.092455      0.133627
      3.32703      4.39969      1.33865         0.000000     -0.092455     -0.133627
      1.10901      1.78614      2.03179         0.000000     -0.016409     -0.028981
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.11930298 eV

  energy  without entropy=      -16.12307315  energy(sigma->0) =      -16.12055970
 
 d Force = 0.6972959E-03[ 0.684E-03, 0.711E-03]  d Energy = 0.2232158E-02-0.153E-02
 d Force =-0.9144492E+00[-0.918E+00,-0.911E+00]  d Ewald  =-0.1895523E+01 0.981E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0011: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0169: real time    0.0169
     LOOP+:  cpu time    4.6744: real time    4.7267


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0066
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8990: real time    0.9141
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9157: real time    0.9324

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.8118012E-02  (-0.1607217E+00)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2053197 magnetization 

 Broyden mixing:
  rms(total) = 0.47295E-01    rms(broyden)= 0.47292E-01
  rms(prec ) = 0.89082E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -39.87434642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90082552
  PAW double counting   =      1138.85865446     -923.23481477
  entropy T*S    EENTRO =         0.00364402
  eigenvalues    EBANDS =        19.25095880
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12741853 eV

  energy without entropy =      -16.13106255  energy(sigma->0) =      -16.12863320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9863: real time    0.9909
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0135

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.1849034E-02  (-0.4775792E-02)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2090690 magnetization 

 Broyden mixing:
  rms(total) = 0.29463E-01    rms(broyden)= 0.29463E-01
  rms(prec ) = 0.55229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2459
  1.2459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -40.08013086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91682350
  PAW double counting   =      1145.01737557     -929.39601116
  entropy T*S    EENTRO =         0.00366448
  eigenvalues    EBANDS =        19.47704507
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12556949 eV

  energy without entropy =      -16.12923398  energy(sigma->0) =      -16.12679099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0118
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9278: real time    0.9321
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9556

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.3124013E-02  (-0.5113044E-03)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2039943 magnetization 

 Broyden mixing:
  rms(total) = 0.75952E-02    rms(broyden)= 0.75951E-02
  rms(prec ) = 0.14264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6507
  0.9411  2.3604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -40.33604602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94055340
  PAW double counting   =      1135.40560913     -919.78823773
  entropy T*S    EENTRO =         0.00366093
  eigenvalues    EBANDS =        19.76381071
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12244548 eV

  energy without entropy =      -16.12610641  energy(sigma->0) =      -16.12366579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0109: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9797: real time    0.9812
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0042

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.8673964E-04  (-0.7462628E-04)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2021827 magnetization 

 Broyden mixing:
  rms(total) = 0.42055E-02    rms(broyden)= 0.42055E-02
  rms(prec ) = 0.52346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4546
  2.3420  1.0108  1.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -40.41063965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94786740
  PAW double counting   =      1134.28532700     -918.66574991
  entropy T*S    EENTRO =         0.00366055
  eigenvalues    EBANDS =        19.84359976
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12235874 eV

  energy without entropy =      -16.12601929  energy(sigma->0) =      -16.12357892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8705: real time    0.8717
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0099: real time    0.0099
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8853: real time    0.8959

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1100830E-04  (-0.4247978E-05)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2023806 magnetization 

 Broyden mixing:
  rms(total) = 0.16770E-02    rms(broyden)= 0.16770E-02
  rms(prec ) = 0.21026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7147
  2.6463  1.0835  1.0835  2.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -40.40870125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94768505
  PAW double counting   =      1137.03429519     -921.41137780
  entropy T*S    EENTRO =         0.00366328
  eigenvalues    EBANDS =        19.83812499
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12236975 eV

  energy without entropy =      -16.12603303  energy(sigma->0) =      -16.12359084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6007: real time    0.6015
       DOS:  cpu time    0.0013: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6054: real time    0.6166

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5735506E-05  (-0.6675702E-06)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.2023806 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.23941074
  Ewald energy   TEWEN  =      -619.79406191
  -Hartree energ DENC   =       -40.41198905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94764990
  PAW double counting   =      1138.24961816     -922.62517903
  entropy T*S    EENTRO =         0.00366533
  eigenvalues    EBANDS =        19.83984812
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12237548 eV

  energy without entropy =      -16.12604081  energy(sigma->0) =      -16.12359726


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.7935       2 -86.8516       3 -86.8516       4 -86.7935
 
 
 
 E-fermi :   6.1091     XC(G=0):  -9.1186     alpha+bet :-10.8710


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1277      2.00000
      2      -3.7478      2.00000
      3      -1.2346      2.00000
      4      -0.3092      2.00000
      5       2.0184      2.00000
      6       2.6398      2.00000
      7       3.4944      2.00000
      8       4.1842      2.00000
      9       4.6685      2.00000
     10       5.7797      2.04185
     11       8.0086     -0.00000
     12       8.2697     -0.00000
     13       8.8121     -0.00000
     14       9.0955     -0.00000
     15       9.1101     -0.00000
     16       9.5358     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0154      2.00000
      2      -3.6394      2.00000
      3      -1.6202      2.00000
      4      -0.3701      2.00000
      5       1.9074      2.00000
      6       2.7847      2.00000
      7       3.4329      2.00000
      8       4.4413      2.00000
      9       4.8415      2.00000
     10       5.4236      2.00001
     11       7.9142     -0.00000
     12       8.2419     -0.00000
     13       8.8560     -0.00000
     14       8.9094     -0.00000
     15       9.1015     -0.00000
     16       9.5610     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6811      2.00000
      2      -3.3212      2.00000
      3      -2.4893      2.00000
      4      -0.6841      2.00000
      5       1.7805      2.00000
      6       3.1389      2.00000
      7       3.5932      2.00000
      8       4.5580      2.00000
      9       5.0220      2.00000
     10       5.1092      2.00000
     11       7.2549     -0.00000
     12       7.5220     -0.00000
     13       8.8084     -0.00000
     14       8.9578     -0.00000
     15       9.3632     -0.00000
     16       9.5888     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1327      2.00000
      2      -3.4899      2.00000
      3      -2.7816      2.00000
      4      -1.3363      2.00000
      5       2.0263      2.00000
      6       3.3345      2.00000
      7       3.9733      2.00000
      8       4.0719      2.00000
      9       5.0793      2.00000
     10       5.2797      2.00000
     11       6.7097     -0.00018
     12       6.9602     -0.00000
     13       8.4601     -0.00000
     14       8.5363     -0.00000
     15       9.2416     -0.00000
     16       9.3127     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3884      2.00000
      2      -4.3884      2.00000
      3      -2.1014      2.00000
      4      -2.1014      2.00000
      5       2.6292      2.00000
      6       2.6292      2.00000
      7       4.4899      2.00000
      8       4.4899      2.00000
      9       4.7745      2.00000
     10       4.7745      2.00000
     11       6.8927     -0.00000
     12       6.8927     -0.00000
     13       8.0431     -0.00000
     14       8.0431     -0.00000
     15       9.3304     -0.00000
     16       9.3304     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0333      2.00000
      2      -3.6755      2.00000
      3      -1.6343      2.00000
      4      -0.2504      2.00000
      5       1.8542      2.00000
      6       2.7516      2.00000
      7       3.5158      2.00000
      8       4.6366      2.00000
      9       4.7551      2.00000
     10       5.5166      2.00023
     11       7.9147     -0.00000
     12       8.0577     -0.00000
     13       8.4144     -0.00000
     14       8.7782     -0.00000
     15       9.3135     -0.00000
     16       9.5469     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9220      2.00000
      2      -3.5679      2.00000
      3      -1.8738      2.00000
      4      -0.3892      2.00000
      5       1.8104      2.00000
      6       2.5663      2.00000
      7       3.9106      2.00000
      8       4.1227      2.00000
      9       5.2358      2.00000
     10       5.4565      2.00004
     11       7.0518     -0.00000
     12       8.0370     -0.00000
     13       8.7960     -0.00000
     14       9.1571     -0.00000
     15       9.2065     -0.00000
     16       9.6368     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5908      2.00000
      2      -3.2519      2.00000
      3      -2.5549      2.00000
      4      -0.7475      2.00000
      5       1.8531      2.00000
      6       2.3908      2.00000
      7       4.0198      2.00000
      8       4.4395      2.00000
      9       4.7297      2.00000
     10       5.3045      2.00000
     11       6.7997     -0.00001
     12       8.0268     -0.00000
     13       8.3336     -0.00000
     14       8.9164     -0.00000
     15       9.3971     -0.00000
     16      10.1673     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0497      2.00000
      2      -3.4576      2.00000
      3      -2.7279      2.00000
      4      -1.3442      2.00000
      5       2.0679      2.00000
      6       2.6818      2.00000
      7       3.5149      2.00000
      8       4.3118      2.00000
      9       4.5544      2.00000
     10       5.1717      2.00000
     11       6.8887     -0.00000
     12       7.7640     -0.00000
     13       8.2522     -0.00000
     14       8.5770     -0.00000
     15       9.2971     -0.00000
     16      10.0269     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3214      2.00000
      2      -4.3214      2.00000
      3      -2.0653      2.00000
      4      -2.0653      2.00000
      5       2.5913      2.00000
      6       2.5913      2.00000
      7       3.4778      2.00000
      8       3.4778      2.00000
      9       5.0429      2.00000
     10       5.0429      2.00000
     11       7.0911     -0.00000
     12       7.0911     -0.00000
     13       8.6618     -0.00000
     14       8.6618     -0.00000
     15       9.3599     -0.00000
     16       9.3599     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7601      2.00000
      2      -3.4973      2.00000
      3      -2.3918      2.00000
      4      -0.4071      2.00000
      5       1.6942      2.00000
      6       3.0754      2.00000
      7       3.8120      2.00000
      8       4.7958      2.00000
      9       4.9730      2.00000
     10       5.5429      2.00047
     11       7.0971     -0.00000
     12       7.3408     -0.00000
     13       7.9637     -0.00000
     14       8.7793     -0.00000
     15       9.0903     -0.00000
     16       9.7500     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6518      2.00000
      2      -3.3921      2.00000
      3      -2.4682      2.00000
      4      -0.5408      2.00000
      5       1.7799      2.00000
      6       2.3861      2.00000
      7       4.0305      2.00000
      8       4.6564      2.00000
      9       4.8273      2.00000
     10       5.5772      2.00110
     11       6.5761     -0.00468
     12       7.7697     -0.00000
     13       8.1467     -0.00000
     14       8.7927     -0.00000
     15       9.3003     -0.00000
     16      10.0005     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3313      2.00000
      2      -3.0849      2.00000
      3      -2.7833      2.00000
      4      -0.8960      2.00000
      5       1.8387      2.00000
      6       2.0374      2.00000
      7       3.3688      2.00000
      8       4.0723      2.00000
      9       4.5315      2.00000
     10       5.6217      2.00306
     11       6.8403     -0.00000
     12       7.4202     -0.00000
     13       8.4361     -0.00000
     14       9.1958     -0.00000
     15      10.1069     -0.00000
     16      10.4442     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8149      2.00000
      2      -3.4044      2.00000
      3      -2.5926      2.00000
      4      -1.3816      2.00000
      5       1.6931      2.00000
      6       2.4206      2.00000
      7       2.8967      2.00000
      8       3.5955      2.00000
      9       3.8642      2.00000
     10       5.0011      2.00000
     11       7.3804     -0.00000
     12       7.7353     -0.00000
     13       8.5344     -0.00000
     14       9.5287     -0.00000
     15       9.9106     -0.00000
     16      10.9938     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1420      2.00000
      2      -4.1420      2.00000
      3      -1.9861      2.00000
      4      -1.9861      2.00000
      5       2.0402      2.00000
      6       2.0402      2.00000
      7       3.1293      2.00000
      8       3.1293      2.00000
      9       4.1685      2.00000
     10       4.1685      2.00000
     11       7.8531     -0.00000
     12       7.8531     -0.00000
     13       8.7872     -0.00000
     14       8.7872     -0.00000
     15      10.6336     -0.00000
     16      10.6336     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3600      2.00000
      2      -3.5362      2.00000
      3      -2.8568      2.00000
      4      -0.8218      2.00000
      5       1.8404      2.00000
      6       3.5536      2.00000
      7       4.0541      2.00000
      8       4.3824      2.00000
      9       5.1071      2.00000
     10       6.0684      1.33599
     11       6.4494     -0.03694
     12       6.5505     -0.00774
     13       7.8957     -0.00000
     14       8.4002     -0.00000
     15       8.4083     -0.00000
     16       9.9521     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2573      2.00000
      2      -3.4575      2.00000
      3      -2.8340      2.00000
      4      -0.8640      2.00000
      5       1.9406      2.00000
      6       2.5401      2.00000
      7       3.9422      2.00000
      8       4.2034      2.00000
      9       4.8415      2.00000
     10       5.6561      2.00620
     11       6.6361     -0.00124
     12       7.6583     -0.00000
     13       7.6755     -0.00000
     14       8.3103     -0.00000
     15       9.3583     -0.00000
     16       9.9956     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9570      2.00000
      2      -3.3074      2.00000
      3      -2.7562      2.00000
      4      -1.0490      2.00000
      5       1.6368      2.00000
      6       2.2221      2.00000
      7       2.9615      2.00000
      8       3.6178      2.00000
      9       4.0695      2.00000
     10       5.2809      2.00000
     11       7.0897     -0.00000
     12       7.5878     -0.00000
     13       8.7002     -0.00000
     14       9.4276     -0.00000
     15       9.8377     -0.00000
     16      10.7996     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4890      2.00000
      2      -3.4446      2.00000
      3      -2.4492      2.00000
      4      -1.4233      2.00000
      5       1.2573      2.00000
      6       2.0329      2.00000
      7       2.8060      2.00000
      8       3.0213      2.00000
      9       3.7565      2.00000
     10       4.2480      2.00000
     11       6.9525     -0.00000
     12       7.9782     -0.00000
     13       9.0660     -0.00000
     14      10.6834     -0.00000
     15      10.9654     -0.00000
     16      11.1303     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9281      2.00000
      2      -3.9281      2.00000
      3      -1.9336      2.00000
      4      -1.9336      2.00000
      5       1.4277      2.00000
      6       1.4277      2.00000
      7       3.1947      2.00000
      8       3.1947      2.00000
      9       3.4753      2.00000
     10       3.4753      2.00000
     11       7.3006     -0.00000
     12       7.3006     -0.00000
     13      10.2285     -0.00000
     14      10.2285     -0.00000
     15      11.4508     -0.00000
     16      11.4508     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      2.00000
      2      -3.8386      2.00000
      3      -2.8032      2.00000
      4      -1.0627      2.00000
      5       2.0012      2.00000
      6       3.7174      2.00000
      7       3.8887      2.00000
      8       4.9472      2.00000
      9       4.9655      2.00000
     10       5.3276      2.00000
     11       6.3842     -0.06526
     12       7.2044     -0.00000
     13       7.4061     -0.00000
     14       8.0436     -0.00000
     15       8.2371     -0.00000
     16      10.0349     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9914      2.00000
      2      -3.7642      2.00000
      3      -2.7581      2.00000
      4      -1.0621      2.00000
      5       2.0853      2.00000
      6       2.7752      2.00000
      7       3.7452      2.00000
      8       3.7591      2.00000
      9       4.9270      2.00000
     10       6.0156      1.70296
     11       6.5077     -0.01635
     12       7.1267     -0.00000
     13       7.7083     -0.00000
     14       8.5648     -0.00000
     15       9.2647     -0.00000
     16       9.8070     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7091      2.00000
      2      -3.5925      2.00000
      3      -2.6346      2.00000
      4      -1.1315      2.00000
      5       1.6624      2.00000
      6       2.2161      2.00000
      7       2.7620      2.00000
      8       3.6998      2.00000
      9       3.8205      2.00000
     10       4.8789      2.00000
     11       7.1034     -0.00000
     12       8.3283     -0.00000
     13       8.5675     -0.00000
     14       8.8618     -0.00000
     15      10.3634     -0.00000
     16      10.6274     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2850      2.00000
      2      -3.5405      2.00000
      3      -2.3866      2.00000
      4      -1.4270      2.00000
      5       1.1200      2.00000
      6       1.7320      2.00000
      7       2.8221      2.00000
      8       3.0652      2.00000
      9       3.6269      2.00000
     10       3.9152      2.00000
     11       6.8005     -0.00001
     12       7.7294     -0.00000
     13      10.1000     -0.00000
     14      10.3426     -0.00000
     15      11.1027     -0.00000
     16      11.5509     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8246      2.00000
      2      -3.8246      2.00000
      3      -1.9280      2.00000
      4      -1.9280      2.00000
      5       1.2212      2.00000
      6       1.2212      2.00000
      7       3.0179      2.00000
      8       3.0179      2.00000
      9       3.4437      2.00000
     10       3.4437      2.00000
     11       7.0426     -0.00000
     12       7.0426     -0.00000
     13      11.2178     -0.00000
     14      11.2178     -0.00000
     15      11.2704     -0.00000
     16      11.2704     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0584      2.00000
      2      -3.9732      2.00000
      3      -1.2254      2.00000
      4      -0.0744      2.00000
      5       2.2686      2.00000
      6       2.7173      2.00000
      7       3.3241      2.00000
      8       4.1500      2.00000
      9       4.4867      2.00000
     10       5.9362      2.00939
     11       7.6157     -0.00000
     12       7.8132     -0.00000
     13       8.3689     -0.00000
     14       9.2070     -0.00000
     15       9.6239     -0.00000
     16       9.6499     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9465      2.00000
      2      -3.8637      2.00000
      3      -1.5934      2.00000
      4      -0.2148      2.00000
      5       2.1647      2.00000
      6       2.8643      2.00000
      7       3.3165      2.00000
      8       4.3509      2.00000
      9       4.6790      2.00000
     10       5.7233      2.01999
     11       7.5987     -0.00000
     12       7.9401     -0.00000
     13       8.2509     -0.00000
     14       8.8728     -0.00000
     15       9.2652     -0.00000
     16       9.8309     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6130      2.00000
      2      -3.5409      2.00000
      3      -2.4412      2.00000
      4      -0.7008      2.00000
      5       2.1135      2.00000
      6       3.2145      2.00000
      7       3.5442      2.00000
      8       4.6947      2.00000
      9       4.9795      2.00000
     10       5.1766      2.00000
     11       7.2196     -0.00000
     12       7.5184     -0.00000
     13       7.9553     -0.00000
     14       8.6474     -0.00000
     15       9.3026     -0.00000
     16       9.6899     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0666      2.00000
      2      -3.4449      2.00000
      3      -2.9767      2.00000
      4      -1.4715      2.00000
      5       2.4242      2.00000
      6       3.5439      2.00000
      7       3.9933      2.00000
      8       4.3362      2.00000
      9       5.0124      2.00000
     10       5.2247      2.00000
     11       6.6149     -0.00203
     12       6.8176     -0.00001
     13       8.1659     -0.00000
     14       8.3453     -0.00000
     15       8.7308     -0.00000
     16       9.1363     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3264      2.00000
      2      -4.3264      2.00000
      3      -2.2861      2.00000
      4      -2.2861      2.00000
      5       3.0275      2.00000
      6       3.0275      2.00000
      7       4.5346      2.00000
      8       4.5346      2.00000
      9       4.8053      2.00000
     10       4.8053      2.00000
     11       6.6238     -0.00165
     12       6.6238     -0.00165
     13       8.0403     -0.00000
     14       8.0403     -0.00000
     15       8.7923     -0.00000
     16       8.7923     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9688      2.00000
      2      -3.8890      2.00000
      3      -1.5624      2.00000
      4      -0.1398      2.00000
      5       2.0268      2.00000
      6       2.8269      2.00000
      7       3.3928      2.00000
      8       4.5084      2.00000
      9       4.5732      2.00000
     10       6.0069      1.75202
     11       7.4351     -0.00000
     12       7.9190     -0.00000
     13       8.5623     -0.00000
     14       8.6596     -0.00000
     15       9.2554     -0.00000
     16       9.4229     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8578      2.00000
      2      -3.7798      2.00000
      3      -1.8176      2.00000
      4      -0.2884      2.00000
      5       2.0249      2.00000
      6       2.5144      2.00000
      7       3.7902      2.00000
      8       4.0263      2.00000
      9       5.3238      2.00000
     10       5.7764      2.04033
     11       7.1556     -0.00000
     12       7.5605     -0.00000
     13       8.5451     -0.00000
     14       8.9556     -0.00000
     15       9.1066     -0.00000
     16       9.7781     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5277      2.00000
      2      -3.4580      2.00000
      3      -2.5076      2.00000
      4      -0.7376      2.00000
      5       2.1646      2.00000
      6       2.3091      2.00000
      7       3.7528      2.00000
      8       4.6637      2.00000
      9       5.0458      2.00000
     10       5.3155      2.00000
     11       6.7574     -0.00005
     12       7.8267     -0.00000
     13       8.1813     -0.00000
     14       8.5182     -0.00000
     15       9.3716     -0.00000
     16      10.3400     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9889      2.00000
      2      -3.4123      2.00000
      3      -2.9139      2.00000
      4      -1.4474      2.00000
      5       2.4244      2.00000
      6       2.6152      2.00000
      7       3.8934      2.00000
      8       4.3513      2.00000
      9       4.4393      2.00000
     10       5.1376      2.00000
     11       6.6466     -0.00096
     12       7.7545     -0.00000
     13       8.2307     -0.00000
     14       8.4373     -0.00000
     15       9.2366     -0.00000
     16       9.9930     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2648      2.00000
      2      -4.2648      2.00000
      3      -2.2293      2.00000
      4      -2.2293      2.00000
      5       2.8412      2.00000
      6       2.8412      2.00000
      7       3.6695      2.00000
      8       3.6695      2.00000
      9       4.8347      2.00000
     10       4.8347      2.00000
     11       6.9797     -0.00000
     12       6.9797     -0.00000
     13       8.7660     -0.00000
     14       8.7660     -0.00000
     15       9.2041     -0.00000
     16       9.2041     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6991      2.00000
      2      -3.6937      2.00000
      3      -2.3109      2.00000
      4      -0.4478      2.00000
      5       1.8842      2.00000
      6       3.1506      2.00000
      7       3.7603      2.00000
      8       4.7924      2.00000
      9       4.9967      2.00000
     10       5.8204      2.06018
     11       7.1694     -0.00000
     12       7.3726     -0.00000
     13       7.5037     -0.00000
     14       8.5316     -0.00000
     15       8.9448     -0.00000
     16       9.8070     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5913      2.00000
      2      -3.5863      2.00000
      3      -2.3991      2.00000
      4      -0.5565      2.00000
      5       1.9791      2.00000
      6       2.3481      2.00000
      7       3.8123      2.00000
      8       4.7642      2.00000
      9       5.3457      2.00000
     10       5.6293      2.00360
     11       6.5271     -0.01183
     12       7.3400     -0.00000
     13       8.0563     -0.00000
     14       8.8753     -0.00000
     15       9.0997     -0.00000
     16       9.9419     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2723      2.00000
      2      -3.2697      2.00000
      3      -2.7371      2.00000
      4      -0.8939      2.00000
      5       1.7256      2.00000
      6       2.2861      2.00000
      7       3.1474      2.00000
      8       4.2941      2.00000
      9       4.9177      2.00000
     10       5.5580      2.00069
     11       6.6798     -0.00041
     12       7.5422     -0.00000
     13       8.4718     -0.00000
     14       9.0418     -0.00000
     15      10.0329     -0.00000
     16      10.1960     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7589      2.00000
      2      -3.3585      2.00000
      3      -2.7641      2.00000
      4      -1.4433      2.00000
      5       1.6433      2.00000
      6       2.5384      2.00000
      7       3.0846      2.00000
      8       3.4466      2.00000
      9       4.2364      2.00000
     10       4.8184      2.00000
     11       7.4742     -0.00000
     12       7.9430     -0.00000
     13       8.8549     -0.00000
     14       9.4205     -0.00000
     15       9.7161     -0.00000
     16      10.5527     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0910      2.00000
      2      -4.0910      2.00000
      3      -2.1193      2.00000
      4      -2.1193      2.00000
      5       2.0518      2.00000
      6       2.0518      2.00000
      7       3.4143      2.00000
      8       3.4143      2.00000
      9       4.0171      2.00000
     10       4.0171      2.00000
     11       8.1500     -0.00000
     12       8.1500     -0.00000
     13       8.8396     -0.00000
     14       8.8396     -0.00000
     15      10.3964     -0.00000
     16      10.3964     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2981      2.00000
      2      -3.6109      2.00000
      3      -2.9117      2.00000
      4      -0.9292      2.00000
      5       2.0663      2.00000
      6       3.6336      2.00000
      7       4.3001      2.00000
      8       4.6928      2.00000
      9       4.9663      2.00000
     10       6.0637      1.37281
     11       6.3072     -0.04826
     12       6.6021     -0.00270
     13       7.4883     -0.00000
     14       8.0641     -0.00000
     15       8.2718     -0.00000
     16      10.2099     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1960      2.00000
      2      -3.5171      2.00000
      3      -2.9041      2.00000
      4      -0.9536      2.00000
      5       2.1341      2.00000
      6       2.5446      2.00000
      7       3.9579      2.00000
      8       4.5873      2.00000
      9       4.9935      2.00000
     10       5.6581      2.00645
     11       6.4187     -0.05092
     12       7.1435     -0.00000
     13       7.8794     -0.00000
     14       8.3314     -0.00000
     15       9.0794     -0.00000
     16      10.1816     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8980      2.00000
      2      -3.2977      2.00000
      3      -2.8921      2.00000
      4      -1.0975      2.00000
      5       1.5621      2.00000
      6       2.2646      2.00000
      7       3.1584      2.00000
      8       3.4885      2.00000
      9       4.6273      2.00000
     10       5.0989      2.00000
     11       7.1490     -0.00000
     12       7.6340     -0.00000
     13       9.0168     -0.00000
     14       9.4753     -0.00000
     15       9.5255     -0.00000
     16      10.2535     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4345      2.00000
      2      -3.3980      2.00000
      3      -2.5996      2.00000
      4      -1.4730      2.00000
      5       1.1653      2.00000
      6       1.9748      2.00000
      7       2.7649      2.00000
      8       3.2148      2.00000
      9       3.8870      2.00000
     10       4.4091      2.00000
     11       7.3633     -0.00000
     12       8.4516     -0.00000
     13       9.1191     -0.00000
     14       9.8959     -0.00000
     15      10.6360     -0.00000
     16      10.8781     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8800      2.00000
      2      -3.8800      2.00000
      3      -2.0356      2.00000
      4      -2.0356      2.00000
      5       1.3765      2.00000
      6       1.3765      2.00000
      7       3.0203      2.00000
      8       3.0203      2.00000
      9       3.8341      2.00000
     10       3.8341      2.00000
     11       7.8386     -0.00000
     12       7.8386     -0.00000
     13       9.8904     -0.00000
     14       9.8904     -0.00000
     15      10.9476     -0.00000
     16      10.9476     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0146      2.00000
      2      -3.8159      2.00000
      3      -3.0252      2.00000
      4      -1.1253      2.00000
      5       2.3173      2.00000
      6       3.9734      2.00000
      7       4.1623      2.00000
      8       4.9349      2.00000
      9       5.0134      2.00000
     10       5.3359      2.00000
     11       6.2176      0.21476
     12       6.7729     -0.00003
     13       7.0799     -0.00000
     14       8.0179     -0.00000
     15       8.0496     -0.00000
     16      10.1017     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9176      2.00000
      2      -3.7375      2.00000
      3      -2.9748      2.00000
      4      -1.1247      2.00000
      5       2.2949      2.00000
      6       2.9122      2.00000
      7       3.7746      2.00000
      8       4.1853      2.00000
      9       4.7930      2.00000
     10       5.9104      2.04888
     11       6.5106     -0.01559
     12       6.8590     -0.00000
     13       7.6486     -0.00000
     14       8.4438     -0.00000
     15       9.0148     -0.00000
     16       9.9785     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6381      2.00000
      2      -3.5553      2.00000
      3      -2.8298      2.00000
      4      -1.1980      2.00000
      5       1.6297      2.00000
      6       2.2471      2.00000
      7       3.0295      2.00000
      8       3.5275      2.00000
      9       4.3847      2.00000
     10       4.6899      2.00000
     11       7.1952     -0.00000
     12       8.2400     -0.00000
     13       8.8233     -0.00000
     14       8.9787     -0.00000
     15       9.7093     -0.00000
     16      10.5318     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2205      2.00000
      2      -3.4979      2.00000
      3      -2.5312      2.00000
      4      -1.5064      2.00000
      5       1.0682      2.00000
      6       1.6396      2.00000
      7       2.6122      2.00000
      8       3.5053      2.00000
      9       3.5963      2.00000
     10       4.2809      2.00000
     11       7.1461     -0.00000
     12       8.1165     -0.00000
     13       9.7013     -0.00000
     14      10.1557     -0.00000
     15      10.5319     -0.00000
     16      11.0057     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7719      2.00000
      2      -3.7719      2.00000
      3      -2.0286      2.00000
      4      -2.0286      2.00000
      5       1.1287      2.00000
      6       1.1287      2.00000
      7       2.8173      2.00000
      8       2.8173      2.00000
      9       3.9350      2.00000
     10       3.9350      2.00000
     11       7.4617     -0.00000
     12       7.4617     -0.00000
     13      10.2896     -0.00000
     14      10.2896     -0.00000
     15      11.1623     -0.00000
     16      11.1623     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2791      2.00000
      2      -3.5651      2.00000
      3      -3.0797      2.00000
      4      -0.8060      2.00000
      5       2.2960      2.00000
      6       3.6347      2.00000
      7       4.0594      2.00000
      8       4.6745      2.00000
      9       5.0451      2.00000
     10       5.9937      1.81866
     11       6.2653      0.02994
     12       6.3605     -0.07060
     13       7.1741     -0.00000
     14       8.4308     -0.00000
     15       8.4677     -0.00000
     16       9.8373     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1768      2.00000
      2      -3.4728      2.00000
      3      -3.0576      2.00000
      4      -0.8616      2.00000
      5       2.2244      2.00000
      6       2.7839      2.00000
      7       3.9427      2.00000
      8       4.3280      2.00000
      9       4.7329      2.00000
     10       5.6958      2.01283
     11       6.4785     -0.02535
     12       7.1599     -0.00000
     13       8.0379     -0.00000
     14       8.0574     -0.00000
     15       8.9374     -0.00000
     16      10.1458     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8783      2.00000
      2      -3.2745      2.00000
      3      -2.9844      2.00000
      4      -1.0946      2.00000
      5       1.6018      2.00000
      6       2.6149      2.00000
      7       3.0183      2.00000
      8       3.4500      2.00000
      9       4.4613      2.00000
     10       5.1368      2.00000
     11       7.1972     -0.00000
     12       7.5396     -0.00000
     13       8.6288     -0.00000
     14       9.1586     -0.00000
     15       9.6336     -0.00000
     16      10.7937     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4151      2.00000
      2      -3.4028      2.00000
      3      -2.6195      2.00000
      4      -1.5309      2.00000
      5       1.2114      2.00000
      6       1.9577      2.00000
      7       2.7859      2.00000
      8       3.3976      2.00000
      9       4.0616      2.00000
     10       4.2999      2.00000
     11       7.2489     -0.00000
     12       7.9195     -0.00000
     13       8.9281     -0.00000
     14      10.2143     -0.00000
     15      10.5883     -0.00000
     16      10.8303     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8661      2.00000
      2      -3.8661      2.00000
      3      -2.0731      2.00000
      4      -2.0731      2.00000
      5       1.3365      2.00000
      6       1.3365      2.00000
      7       3.1742      2.00000
      8       3.1742      2.00000
      9       3.9061      2.00000
     10       3.9061      2.00000
     11       7.4949     -0.00000
     12       7.4949     -0.00000
     13       9.7963     -0.00000
     14       9.7963     -0.00000
     15      10.9446     -0.00000
     16      10.9446     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6816      2.00000
      2      -3.7063      2.00000
      3      -2.4431      2.00000
      4      -0.2965      2.00000
      5       2.1384      2.00000
      6       3.1571      2.00000
      7       3.7094      2.00000
      8       4.8201      2.00000
      9       5.0154      2.00000
     10       5.4350      2.00002
     11       6.8565     -0.00000
     12       7.2283     -0.00000
     13       7.4471     -0.00000
     14       8.4691     -0.00000
     15       9.2605     -0.00000
     16       9.8734     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5736      2.00000
      2      -3.6005      2.00000
      3      -2.5041      2.00000
      4      -0.4747      2.00000
      5       2.1688      2.00000
      6       2.5049      2.00000
      7       3.9113      2.00000
      8       4.5093      2.00000
      9       5.0918      2.00000
     10       5.5635      2.00079
     11       6.4486     -0.03730
     12       7.2215     -0.00000
     13       8.3169     -0.00000
     14       8.5495     -0.00000
     15       8.8291     -0.00000
     16      10.3483     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2543      2.00000
      2      -3.2902      2.00000
      3      -2.7753      2.00000
      4      -0.9347      2.00000
      5       1.7877      2.00000
      6       2.6187      2.00000
      7       3.2803      2.00000
      8       3.9604      2.00000
      9       4.8525      2.00000
     10       5.5965      2.00174
     11       6.5965     -0.00305
     12       7.6521     -0.00000
     13       8.2066     -0.00000
     14       8.4876     -0.00000
     15      10.0180     -0.00000
     16      10.5322     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7409      2.00000
      2      -3.3582      2.00000
      3      -2.7874      2.00000
      4      -1.5133      2.00000
      5       1.6262      2.00000
      6       2.7723      2.00000
      7       3.0922      2.00000
      8       3.4579      2.00000
      9       4.3768      2.00000
     10       4.8932      2.00000
     11       7.3661     -0.00000
     12       7.6573     -0.00000
     13       8.3144     -0.00000
     14       9.2559     -0.00000
     15       9.6414     -0.00000
     16      10.7503     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0752      2.00000
      2      -4.0752      2.00000
      3      -2.1642      2.00000
      4      -2.1642      2.00000
      5       1.9879      2.00000
      6       1.9879      2.00000
      7       3.6563      2.00000
      8       3.6563      2.00000
      9       4.0996      2.00000
     10       4.0996      2.00000
     11       7.8142     -0.00000
     12       7.8142     -0.00000
     13       8.6036     -0.00000
     14       8.6036     -0.00000
     15      10.2998     -0.00000
     16      10.2998     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9591      2.00000
      2      -3.9066      2.00000
      3      -1.6554      2.00000
      4      -0.0278      2.00000
      5       2.1912      2.00000
      6       2.8317      2.00000
      7       3.4074      2.00000
      8       4.5774      2.00000
      9       4.5921      2.00000
     10       5.6002      2.00189
     11       7.2983     -0.00000
     12       7.8363     -0.00000
     13       8.3236     -0.00000
     14       8.3266     -0.00000
     15       9.8276     -0.00000
     16       9.8550     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8480      2.00000
      2      -3.7982      2.00000
      3      -1.8713      2.00000
      4      -0.2616      2.00000
      5       2.1948      2.00000
      6       2.5968      2.00000
      7       3.8563      2.00000
      8       4.0086      2.00000
      9       5.2885      2.00000
     10       5.4866      2.00010
     11       6.9278     -0.00000
     12       7.5259     -0.00000
     13       8.2252     -0.00000
     14       9.0078     -0.00000
     15       9.3258     -0.00000
     16      10.0640     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5178      2.00000
      2      -3.4798      2.00000
      3      -2.5108      2.00000
      4      -0.7846      2.00000
      5       2.1049      2.00000
      6       2.6332      2.00000
      7       3.9682      2.00000
      8       4.3695      2.00000
      9       5.0344      2.00000
     10       5.2867      2.00000
     11       6.5853     -0.00387
     12       7.7535     -0.00000
     13       8.2211     -0.00000
     14       8.5544     -0.00000
     15       9.0476     -0.00000
     16      10.1772     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9789      2.00000
      2      -3.4116      2.00000
      3      -2.9279      2.00000
      4      -1.4893      2.00000
      5       2.2434      2.00000
      6       3.0947      2.00000
      7       3.6163      2.00000
      8       4.4555      2.00000
      9       4.5743      2.00000
     10       5.1962      2.00000
     11       6.6458     -0.00098
     12       7.8175     -0.00000
     13       8.2018     -0.00000
     14       8.3301     -0.00000
     15       8.4658     -0.00000
     16       9.8069     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2554      2.00000
      2      -4.2554      2.00000
      3      -2.2570      2.00000
      4      -2.2570      2.00000
      5       2.8018      2.00000
      6       2.8018      2.00000
      7       3.7661      2.00000
      8       3.7661      2.00000
      9       4.9920      2.00000
     10       4.9920      2.00000
     11       7.0243     -0.00000
     12       7.0243     -0.00000
     13       8.3862     -0.00000
     14       8.3862     -0.00000
     15       8.9599     -0.00000
     16       8.9599     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9215      2.00000
      2      -4.3241      2.00000
      3      -1.1929      2.00000
      4       0.1879      2.00000
      5       2.8758      2.00000
      6       2.8983      2.00000
      7       3.3356      2.00000
      8       4.0656      2.00000
      9       4.1759      2.00000
     10       5.0733      2.00000
     11       7.2846     -0.00000
     12       7.7553     -0.00000
     13       8.3595     -0.00000
     14       9.2860     -0.00000
     15       9.8854     -0.00000
     16       9.8882     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8102      2.00000
      2      -4.2127      2.00000
      3      -1.5394      2.00000
      4      -0.0796      2.00000
      5       2.7835      2.00000
      6       2.9874      2.00000
      7       3.4562      2.00000
      8       4.1975      2.00000
      9       4.3801      2.00000
     10       5.2417      2.00000
     11       7.1345     -0.00000
     12       8.0272     -0.00000
     13       8.2093     -0.00000
     14       8.6207     -0.00000
     15       9.5488     -0.00000
     16       9.9492     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4789      2.00000
      2      -3.8831      2.00000
      3      -2.3526      2.00000
      4      -0.7980      2.00000
      5       2.8610      2.00000
      6       3.2886      2.00000
      7       3.7676      2.00000
      8       4.4563      2.00000
      9       4.7381      2.00000
     10       5.5740      2.00102
     11       6.5066     -0.01663
     12       7.3691     -0.00000
     13       7.6393     -0.00000
     14       8.5972     -0.00000
     15       9.2137     -0.00000
     16       9.4899     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9371      2.00000
      2      -3.4435      2.00000
      3      -3.1943      2.00000
      4      -1.7072      2.00000
      5       3.2716      2.00000
      6       3.7719      2.00000
      7       4.1942      2.00000
      8       4.5939      2.00000
      9       4.9451      2.00000
     10       5.2656      2.00000
     11       6.3968     -0.06056
     12       6.5682     -0.00550
     13       7.0725     -0.00000
     14       8.2864     -0.00000
     15       8.4231     -0.00000
     16       8.6460     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2067      2.00000
      2      -4.2067      2.00000
      3      -2.5807      2.00000
      4      -2.5807      2.00000
      5       3.8527      2.00000
      6       3.8527      2.00000
      7       4.5533      2.00000
      8       4.5533      2.00000
      9       4.8108      2.00000
     10       4.8108      2.00000
     11       6.3855     -0.06482
     12       6.3855     -0.06482
     13       7.4348     -0.00000
     14       7.4348     -0.00000
     15       8.2412     -0.00000
     16       8.2412     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8307      2.00000
      2      -4.2389      2.00000
      3      -1.5381      2.00000
      4       0.0376      2.00000
      5       2.6928      2.00000
      6       2.9867      2.00000
      7       3.4453      2.00000
      8       4.2663      2.00000
      9       4.3469      2.00000
     10       5.3397      2.00000
     11       7.1489     -0.00000
     12       7.9262     -0.00000
     13       8.4732     -0.00000
     14       8.6380     -0.00000
     15       9.3177     -0.00000
     16       9.6759     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7204      2.00000
      2      -4.1280      2.00000
      3      -1.7746      2.00000
      4      -0.1994      2.00000
      5       2.5129      2.00000
      6       2.8338      2.00000
      7       3.6478      2.00000
      8       4.0479      2.00000
      9       5.0348      2.00000
     10       5.5308      2.00034
     11       6.9135     -0.00000
     12       7.3189     -0.00000
     13       8.3739     -0.00000
     14       8.9587     -0.00000
     15       9.2713     -0.00000
     16       9.7865     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3928      2.00000
      2      -3.8003      2.00000
      3      -2.4256      2.00000
      4      -0.8327      2.00000
      5       2.3127      2.00000
      6       3.1017      2.00000
      7       3.5184      2.00000
      8       4.6571      2.00000
      9       5.2104      2.00000
     10       5.5734      2.00101
     11       6.4238     -0.04857
     12       6.8724     -0.00000
     13       8.1868     -0.00000
     14       8.7052     -0.00000
     15       8.9175     -0.00000
     16      10.1591     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8591      2.00000
      2      -3.3852      2.00000
      3      -3.1583      2.00000
      4      -1.6763      2.00000
      5       2.5698      2.00000
      6       3.4512      2.00000
      7       3.8102      2.00000
      8       4.3645      2.00000
      9       4.9631      2.00000
     10       5.1909      2.00000
     11       6.5504     -0.00776
     12       6.9047     -0.00000
     13       7.8323     -0.00000
     14       8.1653     -0.00000
     15       8.6207     -0.00000
     16       9.8578     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1459      2.00000
      2      -4.1459      2.00000
      3      -2.5200      2.00000
      4      -2.5200      2.00000
      5       3.1634      2.00000
      6       3.1634      2.00000
      7       4.1203      2.00000
      8       4.1203      2.00000
      9       4.8219      2.00000
     10       4.8219      2.00000
     11       6.9140     -0.00000
     12       6.9140     -0.00000
     13       7.6675     -0.00000
     14       7.6675     -0.00000
     15       9.0896     -0.00000
     16       9.0896     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5589      2.00000
      2      -4.0223      2.00000
      3      -2.3014      2.00000
      4      -0.4480      2.00000
      5       2.6845      2.00000
      6       3.3139      2.00000
      7       3.8038      2.00000
      8       4.5046      2.00000
      9       4.7440      2.00000
     10       5.8183      2.05929
     11       6.7282     -0.00011
     12       7.2860     -0.00000
     13       7.4751     -0.00000
     14       8.4147     -0.00000
     15       8.9943     -0.00000
     16       9.4646     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4520      2.00000
      2      -3.9132      2.00000
      3      -2.3791      2.00000
      4      -0.5722      2.00000
      5       2.3723      2.00000
      6       2.7632      2.00000
      7       3.6730      2.00000
      8       4.8118      2.00000
      9       5.2681      2.00000
     10       5.8205      2.06020
     11       6.2695      0.01890
     12       6.7698     -0.00003
     13       7.9717     -0.00000
     14       8.8361     -0.00000
     15       9.1867     -0.00000
     16       9.6041     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1363      2.00000
      2      -3.5918      2.00000
      3      -2.6816      2.00000
      4      -0.9802      2.00000
      5       1.7370      2.00000
      6       2.6930      2.00000
      7       3.3724      2.00000
      8       4.2998      2.00000
      9       5.3189      2.00000
     10       5.5495      2.00055
     11       6.6356     -0.00125
     12       6.8423     -0.00000
     13       8.4432     -0.00000
     14       9.0433     -0.00000
     15       9.5180     -0.00000
     16       9.9894     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6300      2.00000
      2      -3.2886      2.00000
      3      -3.0445      2.00000
      4      -1.6367      2.00000
      5       1.6481      2.00000
      6       2.7563      2.00000
      7       3.0541      2.00000
      8       3.8223      2.00000
      9       4.6263      2.00000
     10       5.2041      2.00000
     11       7.1122     -0.00000
     12       7.5709     -0.00000
     13       8.5343     -0.00000
     14       9.1020     -0.00000
     15       9.4976     -0.00000
     16      10.5175     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9769      2.00000
      2      -3.9769      2.00000
      3      -2.3833      2.00000
      4      -2.3833      2.00000
      5       2.0944      2.00000
      6       2.0944      2.00000
      7       3.4370      2.00000
      8       3.4370      2.00000
      9       4.6830      2.00000
     10       4.6830      2.00000
     11       7.6709     -0.00000
     12       7.6709     -0.00000
     13       8.5554     -0.00000
     14       8.5554     -0.00000
     15      10.3171     -0.00000
     16      10.3171     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1525      2.00000
      2      -3.7952      2.00000
      3      -3.0441      2.00000
      4      -1.0289      2.00000
      5       2.9145      2.00000
      6       3.8060      2.00000
      7       4.3458      2.00000
      8       4.7569      2.00000
      9       4.8977      2.00000
     10       6.1736      0.48406
     11       6.3816     -0.06610
     12       6.4789     -0.02524
     13       6.4828     -0.02386
     14       7.8614     -0.00000
     15       8.2357     -0.00000
     16       9.2609     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0519      2.00000
      2      -3.6890      2.00000
      3      -3.0369      2.00000
      4      -1.0529      2.00000
      5       2.6131      2.00000
      6       2.8130      2.00000
      7       4.0032      2.00000
      8       4.6205      2.00000
      9       5.3483      2.00000
     10       5.7113      2.01656
     11       6.2538      0.06439
     12       6.4886     -0.02195
     13       7.7077     -0.00000
     14       8.1119     -0.00000
     15       9.0837     -0.00000
     16       9.4412     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7590      2.00000
      2      -3.3799      2.00000
      3      -3.0724      2.00000
      4      -1.2092      2.00000
      5       1.6158      2.00000
      6       2.3294      2.00000
      7       3.2598      2.00000
      8       3.8712      2.00000
      9       4.8466      2.00000
     10       5.4100      2.00001
     11       6.7811     -0.00002
     12       7.5126     -0.00000
     13       8.9231     -0.00000
     14       9.2141     -0.00000
     15       9.5626     -0.00000
     16       9.8112     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3068      2.00000
      2      -3.3190      2.00000
      3      -2.8672      2.00000
      4      -1.6319      2.00000
      5       1.1616      2.00000
      6       1.9518      2.00000
      7       2.4281      2.00000
      8       3.5022      2.00000
      9       4.4113      2.00000
     10       5.1983      2.00000
     11       7.2885     -0.00000
     12       8.4508     -0.00000
     13       8.9418     -0.00000
     14       9.4430     -0.00000
     15      10.3235     -0.00000
     16      10.4588     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7745      2.00000
      2      -3.7745      2.00000
      3      -2.2495      2.00000
      4      -2.2495      2.00000
      5       1.3442      2.00000
      6       1.3442      2.00000
      7       2.7379      2.00000
      8       2.7379      2.00000
      9       4.7964      2.00000
     10       4.7964      2.00000
     11       7.9303     -0.00000
     12       7.9303     -0.00000
     13       9.3279     -0.00000
     14       9.3279     -0.00000
     15      10.6489     -0.00000
     16      10.6489     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8613      2.00000
      2      -3.8132      2.00000
      3      -3.3320      2.00000
      4      -1.2726      2.00000
      5       3.1318      2.00000
      6       4.1610      2.00000
      7       4.7286      2.00000
      8       4.8193      2.00000
      9       5.0742      2.00000
     10       5.2993      2.00000
     11       6.0016      1.77991
     12       6.2488      0.08119
     13       6.8716     -0.00000
     14       7.4431     -0.00000
     15       7.9374     -0.00000
     16       9.1677     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7663      2.00000
      2      -3.7206      2.00000
      3      -3.2843      2.00000
      4      -1.2678      2.00000
      5       2.7606      2.00000
      6       3.0640      2.00000
      7       4.0899      2.00000
      8       4.3789      2.00000
      9       5.0071      2.00000
     10       5.7671      2.03623
     11       6.2868     -0.01884
     12       6.6050     -0.00253
     13       7.2433     -0.00000
     14       8.2595     -0.00000
     15       8.9358     -0.00000
     16       9.2525     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4941      2.00000
      2      -3.4956      2.00000
      3      -3.1410      2.00000
      4      -1.3335      2.00000
      5       1.7310      2.00000
      6       2.1968      2.00000
      7       2.9273      2.00000
      8       4.2445      2.00000
      9       4.4620      2.00000
     10       5.1343      2.00000
     11       6.7101     -0.00018
     12       8.3681     -0.00000
     13       8.4455     -0.00000
     14       9.2621     -0.00000
     15       9.6378     -0.00000
     16       9.9427     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0925      2.00000
      2      -3.4233      2.00000
      3      -2.7774      2.00000
      4      -1.6493      2.00000
      5       1.0760      2.00000
      6       1.5788      2.00000
      7       2.2374      2.00000
      8       3.2817      2.00000
      9       4.5934      2.00000
     10       5.1010      2.00000
     11       7.2289     -0.00000
     12       8.4486     -0.00000
     13       9.3269     -0.00000
     14       9.6288     -0.00000
     15      10.1844     -0.00000
     16      10.4727     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6731      2.00000
      2      -3.6731      2.00000
      3      -2.2063      2.00000
      4      -2.2063      2.00000
      5       1.0700      2.00000
      6       1.0700      2.00000
      7       2.4871      2.00000
      8       2.4871      2.00000
      9       4.9083      2.00000
     10       4.9083      2.00000
     11       7.8537     -0.00000
     12       7.8537     -0.00000
     13       9.4517     -0.00000
     14       9.4517     -0.00000
     15      10.6520     -0.00000
     16      10.6520     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1370      2.00000
      2      -3.7850      2.00000
      3      -3.1283      2.00000
      4      -0.9567      2.00000
      5       3.0774      2.00000
      6       3.8044      2.00000
      7       4.4234      2.00000
      8       4.8013      2.00000
      9       4.8604      2.00000
     10       5.6262      2.00337
     11       6.1341      0.78985
     12       6.3439     -0.07007
     13       6.7665     -0.00003
     14       7.9991     -0.00000
     15       8.3470     -0.00000
     16       9.4576     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0363      2.00000
      2      -3.6795      2.00000
      3      -3.1137      2.00000
      4      -0.9961      2.00000
      5       2.4777      2.00000
      6       3.1875      2.00000
      7       4.1960      2.00000
      8       4.4965      2.00000
      9       4.8517      2.00000
     10       5.7029      2.01446
     11       6.1712      0.50152
     12       6.5178     -0.01385
     13       7.9330     -0.00000
     14       7.9589     -0.00000
     15       9.0991     -0.00000
     16       9.5859     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7429      2.00000
      2      -3.3706      2.00000
      3      -3.1278      2.00000
      4      -1.1992      2.00000
      5       1.6046      2.00000
      6       2.4778      2.00000
      7       3.1652      2.00000
      8       4.1673      2.00000
      9       4.7594      2.00000
     10       5.1628      2.00000
     11       6.5516     -0.00758
     12       7.6988     -0.00000
     13       8.9163     -0.00000
     14       9.1520     -0.00000
     15       9.3354     -0.00000
     16      10.1120     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2910      2.00000
      2      -3.3260      2.00000
      3      -2.8801      2.00000
      4      -1.6607      2.00000
      5       1.1710      2.00000
      6       1.9575      2.00000
      7       2.4299      2.00000
      8       3.6250      2.00000
      9       4.6060      2.00000
     10       5.0736      2.00000
     11       7.0648     -0.00000
     12       8.0755     -0.00000
     13       9.1975     -0.00000
     14       9.5783     -0.00000
     15      10.0166     -0.00000
     16      10.4488     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7637      2.00000
      2      -3.7637      2.00000
      3      -2.2736      2.00000
      4      -2.2736      2.00000
      5       1.3172      2.00000
      6       1.3172      2.00000
      7       2.8152      2.00000
      8       2.8152      2.00000
      9       4.9013      2.00000
     10       4.9013      2.00000
     11       7.5873     -0.00000
     12       7.5873     -0.00000
     13       9.4876     -0.00000
     14       9.4876     -0.00000
     15      10.3725     -0.00000
     16      10.3725     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5446      2.00000
      2      -4.0386      2.00000
      3      -2.3721      2.00000
      4      -0.3569      2.00000
      5       2.8659      2.00000
      6       3.3187      2.00000
      7       3.8600      2.00000
      8       4.5163      2.00000
      9       4.9157      2.00000
     10       5.2203      2.00000
     11       6.4759     -0.02630
     12       7.3170     -0.00000
     13       7.4075     -0.00000
     14       8.3057     -0.00000
     15       9.1780     -0.00000
     16       9.9164     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4376      2.00000
      2      -3.9306      2.00000
      3      -2.4346      2.00000
      4      -0.5180      2.00000
      5       2.3166      2.00000
      6       3.0949      2.00000
      7       3.8504      2.00000
      8       4.6101      2.00000
      9       5.0012      2.00000
     10       5.6520      2.00572
     11       6.2400      0.11400
     12       6.6393     -0.00115
     13       8.1201     -0.00000
     14       8.7781     -0.00000
     15       8.9891     -0.00000
     16      10.0192     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1217      2.00000
      2      -3.6131      2.00000
      3      -2.6990      2.00000
      4      -0.9960      2.00000
      5       1.7375      2.00000
      6       2.8290      2.00000
      7       3.7942      2.00000
      8       4.0463      2.00000
      9       5.0817      2.00000
     10       5.4918      2.00011
     11       6.2986     -0.03758
     12       7.2006     -0.00000
     13       8.3851     -0.00000
     14       8.6481     -0.00000
     15       9.8066     -0.00000
     16       9.9803     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6154      2.00000
      2      -3.3008      2.00000
      3      -3.0479      2.00000
      4      -1.6747      2.00000
      5       1.6224      2.00000
      6       2.8153      2.00000
      7       3.1022      2.00000
      8       4.0236      2.00000
      9       4.7216      2.00000
     10       5.1487      2.00000
     11       6.6917     -0.00030
     12       7.6888     -0.00000
     13       8.3121     -0.00000
     14       9.1957     -0.00000
     15       9.4297     -0.00000
     16      10.2756     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9645      2.00000
      2      -3.9645      2.00000
      3      -2.4116      2.00000
      4      -2.4116      2.00000
      5       2.0451      2.00000
      6       2.0451      2.00000
      7       3.5803      2.00000
      8       3.5803      2.00000
      9       4.8119      2.00000
     10       4.8119      2.00000
     11       7.2341     -0.00000
     12       7.2341     -0.00000
     13       8.8132     -0.00000
     14       8.8132     -0.00000
     15      10.0009     -0.00000
     16      10.0009     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8228      2.00000
      2      -4.2518      2.00000
      3      -1.5884      2.00000
      4       0.1022      2.00000
      5       2.8209      2.00000
      6       2.9905      2.00000
      7       3.4741      2.00000
      8       4.2667      2.00000
      9       4.5067      2.00000
     10       4.9739      2.00000
     11       6.9725     -0.00000
     12       8.0348     -0.00000
     13       8.0913     -0.00000
     14       8.4542     -0.00000
     15       9.8366     -0.00000
     16       9.9235     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7124      2.00000
      2      -4.1413      2.00000
      3      -1.8044      2.00000
      4      -0.1824      2.00000
      5       2.4816      2.00000
      6       3.1344      2.00000
      7       3.7663      2.00000
      8       3.8982      2.00000
      9       4.9474      2.00000
     10       5.3562      2.00000
     11       6.7427     -0.00007
     12       7.2710     -0.00000
     13       8.2357     -0.00000
     14       9.0771     -0.00000
     15       9.3253     -0.00000
     16      10.0131     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3847      2.00000
      2      -3.8151      2.00000
      3      -2.4268      2.00000
      4      -0.8564      2.00000
      5       2.2514      2.00000
      6       3.4144      2.00000
      7       3.7437      2.00000
      8       4.4049      2.00000
      9       5.0597      2.00000
     10       5.4016      2.00001
     11       6.4715     -0.02792
     12       6.8477     -0.00000
     13       8.3911     -0.00000
     14       8.5392     -0.00000
     15       8.8607     -0.00000
     16      10.0931     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8510      2.00000
      2      -3.3974      2.00000
      3      -3.1540      2.00000
      4      -1.6999      2.00000
      5       2.4708      2.00000
      6       3.8030      2.00000
      7       3.9374      2.00000
      8       4.1958      2.00000
      9       4.9593      2.00000
     10       5.1943      2.00000
     11       6.2889     -0.02255
     12       7.0872     -0.00000
     13       7.6900     -0.00000
     14       8.3187     -0.00000
     15       8.4739     -0.00000
     16       9.6147     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1385      2.00000
      2      -4.1385      2.00000
      3      -2.5372      2.00000
      4      -2.5372      2.00000
      5       3.0909      2.00000
      6       3.0909      2.00000
      7       4.2789      2.00000
      8       4.2789      2.00000
      9       4.9633      2.00000
     10       4.9633      2.00000
     11       6.5587     -0.00662
     12       6.5587     -0.00662
     13       7.9481     -0.00000
     14       7.9481     -0.00000
     15       8.8241     -0.00000
     16       8.8241     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.941 -67.600   0.031  -0.020  -0.000   0.050  -0.032  -0.000
-67.600 116.841  -0.051   0.033   0.000  -0.082   0.053   0.000
  0.031  -0.051   9.215   0.001   0.000  14.676   0.002   0.000
 -0.020   0.033   0.001   9.218  -0.000   0.002  14.680  -0.000
 -0.000   0.000   0.000  -0.000   9.216   0.000  -0.000  14.678
  0.050  -0.082  14.676   0.002   0.000  23.382   0.003   0.000
 -0.032   0.053   0.002  14.680  -0.000   0.003  23.389  -0.000
 -0.000   0.000   0.000  -0.000  14.678   0.000  -0.000  23.386
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.003   0.000  -0.004  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.101   0.065   0.000   0.015  -0.009   0.000   0.000   0.001   0.001   0.000   0.002
  0.009   0.006   0.048  -0.033   0.000  -0.012   0.009   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.101   0.048   2.654  -0.075   0.000  -0.645   0.015   0.000   0.000  -0.006  -0.037   0.000  -0.007
  0.065  -0.033  -0.075   2.557   0.000   0.015  -0.644   0.000   0.000   0.059  -0.123   0.000   0.008
  0.000   0.000   0.000   0.000   2.705   0.000   0.000  -0.695   0.111  -0.000   0.000   0.009   0.000
  0.015  -0.012  -0.645   0.015   0.000   0.188  -0.002   0.000   0.000   0.002   0.008   0.000   0.002
 -0.009   0.009   0.015  -0.644  -0.000  -0.002   0.189   0.000  -0.000  -0.015   0.030  -0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.695   0.000   0.000   0.209  -0.028   0.000   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.111  -0.000   0.000  -0.028   0.017   0.000  -0.000   0.003   0.000
  0.001  -0.000  -0.006   0.059   0.000   0.002  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.001  -0.000  -0.037  -0.123  -0.000   0.008   0.030   0.000   0.000  -0.003   0.015   0.000  -0.002
  0.000   0.000  -0.000   0.000   0.009   0.000   0.000  -0.001   0.003   0.000  -0.000   0.007  -0.000
  0.002   0.000  -0.007   0.008  -0.000   0.002  -0.001  -0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0111: real time    0.0111
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1097: real time    0.1097
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.23941    -7.23941    -7.23941
  Ewald    -177.72666  -200.75921  -241.30839    -0.00000    -4.08552     0.00000
  Hartree    27.32158    19.77692    -6.68519    -0.00000    -1.18757    -0.00000
  E(xc)     -79.78035   -79.88044   -80.10534     0.00000    -0.00818     0.00000
  Local    -157.70174  -129.44131   -62.24609     0.00000     4.03680     0.00000
  n-local   331.11832   331.45056   332.07402     0.38120     0.32737    -0.54449
  augment   -68.37758   -68.84489   -68.90121     0.00000    -0.25170    -0.00000
  Kinetic   132.10378   135.19542   134.56986     0.77205     1.20788    -0.34492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28206     0.25764     0.15825     0.00000     0.03906     0.00000
  in kB      -3.43074     3.13371     1.92480     0.00000     0.47512     0.00000
  external pressure =        0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      131.72
      direct lattice vectors                 reciprocal lattice vectors
     4.431764237  0.000000000  0.000000000     0.225643772  0.000000000  0.000000000
     0.000000000  4.538783646 -0.323973717     0.000000000  0.218246042 -0.029102469
     0.000000000  0.864997753  6.486815011     0.000000000  0.010899953  0.152705382

  length of vectors
     4.431764237  4.550331412  6.544233347     0.225643772  0.220177856  0.153093902


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.480E-13 0.839E+01 -.271E+02   0.523E-14 -.126E+02 0.298E+02   0.000E+00 0.428E+01 -.265E+01   0.150E-14 -.807E-03 0.212E-03
   -.385E-13 -.696E+01 -.316E+02   -.206E-14 0.106E+02 0.364E+02   0.000E+00 -.357E+01 -.470E+01   -.235E-14 0.685E-03 0.258E-03
   -.525E-13 0.696E+01 0.316E+02   -.848E-15 -.106E+02 -.364E+02   0.000E+00 0.357E+01 0.470E+01   0.208E-14 -.685E-03 -.258E-03
   -.303E-13 -.839E+01 0.271E+02   -.258E-14 0.126E+02 -.298E+02   0.000E+00 -.428E+01 0.265E+01   -.186E-14 0.807E-03 -.212E-03
 -----------------------------------------------------------------------------------------------
   -.169E-12 0.246E-05 0.201E-04   -.256E-15 -.355E-14 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.625E-15 -.917E-09 -.159E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32382      3.65939      4.12066         0.000000      0.034446      0.043981
      1.10794      1.02864      4.87154         0.000000      0.089840      0.153146
      3.32382      4.37514      1.29130         0.000000     -0.089840     -0.153146
      1.10794      1.74440      2.04218         0.000000     -0.034446     -0.043981
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.12237548 eV

  energy  without entropy=      -16.12604081  energy(sigma->0) =      -16.12359726
 
 d Force = 0.1151977E-02[ 0.970E-03, 0.133E-02]  d Energy = 0.3072505E-02-0.192E-02
 d Force =-0.1873932E+01[-0.189E+01,-0.186E+01]  d Ewald  =-0.3731016E+01 0.186E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0037
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0165
     LOOP+:  cpu time    5.5460: real time    5.6259


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0090
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8496: real time    0.8530
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8645: real time    0.8738

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1873963E-01  (-0.6183979E+00)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2028229 magnetization 

 Broyden mixing:
  rms(total) = 0.95052E-01    rms(broyden)= 0.95046E-01
  rms(prec ) = 0.17597E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -43.50354444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90436736
  PAW double counting   =      1138.48275646     -922.85807598
  entropy T*S    EENTRO =         0.00203553
  eigenvalues    EBANDS =        15.56871553
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14110938 eV

  energy without entropy =      -16.14314491  energy(sigma->0) =      -16.14178789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9668: real time    0.9687
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9807: real time    0.9916

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.7111645E-02  (-0.1914536E-01)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2148140 magnetization 

 Broyden mixing:
  rms(total) = 0.58402E-01    rms(broyden)= 0.58401E-01
  rms(prec ) = 0.10840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1173
  1.1173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -43.84962243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93374728
  PAW double counting   =      1155.84295817     -940.22204764
  entropy T*S    EENTRO =         0.00200895
  eigenvalues    EBANDS =        15.95508162
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13399774 eV

  energy without entropy =      -16.13600669  energy(sigma->0) =      -16.13466739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0116
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9303: real time    0.9318
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9553

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.1161178E-01  (-0.1788962E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2054231 magnetization 

 Broyden mixing:
  rms(total) = 0.18037E-01    rms(broyden)= 0.18037E-01
  rms(prec ) = 0.34092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6535
  0.9508  2.3561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -44.29301249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97455397
  PAW double counting   =      1137.04384052     -921.43224241
  entropy T*S    EENTRO =         0.00193455
  eigenvalues    EBANDS =        16.46027696
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12238596 eV

  energy without entropy =      -16.12432051  energy(sigma->0) =      -16.12303081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0105: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9837: real time    0.9849
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0060: real time    1.0076

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.6725846E-03  (-0.3698623E-03)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2012372 magnetization 

 Broyden mixing:
  rms(total) = 0.78558E-02    rms(broyden)= 0.78557E-02
  rms(prec ) = 0.10141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5190
  2.3465  1.1053  1.1053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -44.48069738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.99053748
  PAW double counting   =      1132.42431315     -916.80980420
  entropy T*S    EENTRO =         0.00189633
  eigenvalues    EBANDS =        16.66174533
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12171337 eV

  energy without entropy =      -16.12360970  energy(sigma->0) =      -16.12234548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0124: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8893: real time    0.8909
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9138: real time    0.9158

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.5182174E-04  (-0.2568248E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2015714 magnetization 

 Broyden mixing:
  rms(total) = 0.30282E-02    rms(broyden)= 0.30282E-02
  rms(prec ) = 0.38057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  2.6744  2.0147  1.0700  1.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -44.48407997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.99012174
  PAW double counting   =      1137.57993318     -921.95858901
  entropy T*S    EENTRO =         0.00189060
  eigenvalues    EBANDS =        16.65783086
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12176519 eV

  energy without entropy =      -16.12365580  energy(sigma->0) =      -16.12239539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9197: real time    0.9250
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9335: real time    0.9485

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.2105434E-04  (-0.2979715E-05)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2015668 magnetization 

 Broyden mixing:
  rms(total) = 0.87957E-03    rms(broyden)= 0.87956E-03
  rms(prec ) = 0.11512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7325
  2.6736  2.2942  1.0066  1.0830  1.6051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -44.49170004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.98986756
  PAW double counting   =      1139.22478042     -923.60102890
  entropy T*S    EENTRO =         0.00189251
  eigenvalues    EBANDS =        16.66276644
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12178625 eV

  energy without entropy =      -16.12367876  energy(sigma->0) =      -16.12241709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6076: real time    0.6091
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6123: real time    0.6241

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3856886E-05  (-0.3135066E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.2015668 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.12639626
  Ewald energy   TEWEN  =      -612.60501641
  -Hartree energ DENC   =       -44.49253092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.98925093
  PAW double counting   =      1139.58555910     -923.96134315
  entropy T*S    EENTRO =         0.00189438
  eigenvalues    EBANDS =        16.66251053
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12179011 eV

  energy without entropy =      -16.12368448  energy(sigma->0) =      -16.12242156


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.9662       2 -87.0042       3 -87.0042       4 -86.9662
 
 
 
 E-fermi :   5.9306     XC(G=0):  -9.0316     alpha+bet :-10.7013


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2793      2.00000
      2      -3.8776      2.00000
      3      -1.4398      2.00000
      4      -0.5148      2.00000
      5       1.9084      2.00000
      6       2.5171      2.00000
      7       3.3220      2.00000
      8       4.0549      2.00000
      9       4.5719      2.00000
     10       5.5203      2.01348
     11       7.8105     -0.00000
     12       7.8584     -0.00000
     13       8.6642     -0.00000
     14       8.8865     -0.00000
     15       9.0605     -0.00000
     16       9.2779     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1669      2.00000
      2      -3.7692      2.00000
      3      -1.8084      2.00000
      4      -0.5701      2.00000
      5       1.8195      2.00000
      6       2.6216      2.00000
      7       3.2410      2.00000
      8       4.3004      2.00000
      9       4.6962      2.00000
     10       5.2289      2.00001
     11       7.6381     -0.00000
     12       7.9390     -0.00000
     13       8.6527     -0.00000
     14       8.6858     -0.00000
     15       8.9881     -0.00000
     16       9.4677     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8321      2.00000
      2      -3.4514      2.00000
      3      -2.6546      2.00000
      4      -0.8599      2.00000
      5       1.6988      2.00000
      6       2.9303      2.00000
      7       3.3652      2.00000
      8       4.3216      2.00000
      9       4.8894      2.00000
     10       4.9267      2.00000
     11       7.0310     -0.00000
     12       7.3064     -0.00000
     13       8.6118     -0.00000
     14       8.8238     -0.00000
     15       9.2178     -0.00000
     16       9.4775     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2835      2.00000
      2      -3.6459      2.00000
      3      -2.9106      2.00000
      4      -1.4833      2.00000
      5       1.9223      2.00000
      6       3.1936      2.00000
      7       3.6988      2.00000
      8       3.8188      2.00000
      9       4.7944      2.00000
     10       5.0192      2.00000
     11       6.6153     -0.00001
     12       6.7742     -0.00000
     13       8.4987     -0.00000
     14       8.4988     -0.00000
     15       9.0201     -0.00000
     16       9.0622     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5401      2.00000
      2      -4.5401      2.00000
      3      -2.2348      2.00000
      4      -2.2348      2.00000
      5       2.5099      2.00000
      6       2.5099      2.00000
      7       4.2025      2.00000
      8       4.2025      2.00000
      9       4.4864      2.00000
     10       4.4864      2.00000
     11       6.7448     -0.00000
     12       6.7448     -0.00000
     13       8.0779     -0.00000
     14       8.0779     -0.00000
     15       9.1090     -0.00000
     16       9.1090     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1880      2.00000
      2      -3.8126      2.00000
      3      -1.8473      2.00000
      4      -0.4157      2.00000
      5       1.7434      2.00000
      6       2.6248      2.00000
      7       3.3342      2.00000
      8       4.4875      2.00000
      9       4.6474      2.00000
     10       5.2788      2.00004
     11       7.6462     -0.00000
     12       7.8135     -0.00000
     13       8.1820     -0.00000
     14       8.6499     -0.00000
     15       9.1842     -0.00000
     16       9.3715     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0765      2.00000
      2      -3.7048      2.00000
      3      -2.0720      2.00000
      4      -0.5580      2.00000
      5       1.7081      2.00000
      6       2.4197      2.00000
      7       3.7096      2.00000
      8       3.9894      2.00000
      9       5.0236      2.00000
     10       5.2901      2.00006
     11       6.8320     -0.00000
     12       7.8097     -0.00000
     13       8.7135     -0.00000
     14       8.9294     -0.00000
     15       9.0062     -0.00000
     16       9.5279     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7449      2.00000
      2      -3.3884      2.00000
      3      -2.7276      2.00000
      4      -0.9124      2.00000
      5       1.7587      2.00000
      6       2.2117      2.00000
      7       3.8243      2.00000
      8       4.3155      2.00000
      9       4.4824      2.00000
     10       5.0385      2.00000
     11       6.6575     -0.00000
     12       7.8439     -0.00000
     13       8.3308     -0.00000
     14       8.6601     -0.00000
     15       9.2000     -0.00000
     16      10.0386     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2035      2.00000
      2      -3.6170      2.00000
      3      -2.8642      2.00000
      4      -1.4927      2.00000
      5       1.9390      2.00000
      6       2.5075      2.00000
      7       3.3205      2.00000
      8       4.1018      2.00000
      9       4.4077      2.00000
     10       4.8638      2.00000
     11       6.7547     -0.00000
     12       7.5206     -0.00000
     13       8.2459     -0.00000
     14       8.4391     -0.00000
     15       9.0899     -0.00000
     16       9.8815     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4762      2.00000
      2      -4.4762      2.00000
      3      -2.2041      2.00000
      4      -2.2041      2.00000
      5       2.4431      2.00000
      6       2.4431      2.00000
      7       3.2692      2.00000
      8       3.2692      2.00000
      9       4.8272      2.00000
     10       4.8272      2.00000
     11       6.8894     -0.00000
     12       6.8894     -0.00000
     13       8.6152     -0.00000
     14       8.6152     -0.00000
     15       9.1601     -0.00000
     16       9.1601     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9243      2.00000
      2      -3.6633      2.00000
      3      -2.5860      2.00000
      4      -0.4983      2.00000
      5       1.5409      2.00000
      6       2.9364      2.00000
      7       3.6370      2.00000
      8       4.5433      2.00000
      9       4.8274      2.00000
     10       5.4361      2.00262
     11       6.8729     -0.00000
     12       7.1542     -0.00000
     13       7.7888     -0.00000
     14       8.6361     -0.00000
     15       9.0135     -0.00000
     16       9.7063     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8157      2.00000
      2      -3.5576      2.00000
      3      -2.6580      2.00000
      4      -0.6442      2.00000
      5       1.6312      2.00000
      6       2.2442      2.00000
      7       3.8646      2.00000
      8       4.5047      2.00000
      9       4.6179      2.00000
     10       5.3567      2.00038
     11       6.4119     -0.00348
     12       7.6148     -0.00000
     13       8.1348     -0.00000
     14       8.6112     -0.00000
     15       9.1407     -0.00000
     16       9.8754     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4946      2.00000
      2      -3.2505      2.00000
      3      -2.9590      2.00000
      4      -1.0244      2.00000
      5       1.6848      2.00000
      6       1.8985      2.00000
      7       3.2064      2.00000
      8       3.9432      2.00000
      9       4.3509      2.00000
     10       5.3535      2.00035
     11       6.7167     -0.00000
     12       7.3007     -0.00000
     13       8.4186     -0.00000
     14       9.0317     -0.00000
     15       9.8683     -0.00000
     16      10.2296     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9777      2.00000
      2      -3.5729      2.00000
      3      -2.7508      2.00000
      4      -1.5274      2.00000
      5       1.5162      2.00000
      6       2.2905      2.00000
      7       2.6998      2.00000
      8       3.4348      2.00000
      9       3.7929      2.00000
     10       4.8347      2.00000
     11       7.1891     -0.00000
     12       7.5618     -0.00000
     13       8.4447     -0.00000
     14       9.3236     -0.00000
     15       9.6828     -0.00000
     16      10.7627     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3054      2.00000
      2      -4.3054      2.00000
      3      -2.1400      2.00000
      4      -2.1400      2.00000
      5       1.8529      2.00000
      6       1.8529      2.00000
      7       2.9929      2.00000
      8       2.9929      2.00000
      9       4.0589      2.00000
     10       4.0589      2.00000
     11       7.6822     -0.00000
     12       7.6822     -0.00000
     13       8.5616     -0.00000
     14       8.5616     -0.00000
     15      10.4569     -0.00000
     16      10.4569     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5400      2.00000
      2      -3.7512      2.00000
      3      -3.0119      2.00000
      4      -0.8436      2.00000
      5       1.6241      2.00000
      6       3.3954      2.00000
      7       3.8737      2.00000
      8       4.2175      2.00000
      9       4.8973      2.00000
     10       5.8848      1.37697
     11       6.3082     -0.02257
     12       6.4190     -0.00299
     13       7.7364     -0.00000
     14       8.3157     -0.00000
     15       8.4143     -0.00000
     16      10.0118     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4369      2.00000
      2      -3.6697      2.00000
      3      -2.9918      2.00000
      4      -0.8999      2.00000
      5       1.7202      2.00000
      6       2.3926      2.00000
      7       3.7279      2.00000
      8       4.0722      2.00000
      9       4.7151      2.00000
     10       5.4630      2.00463
     11       6.4971     -0.00046
     12       7.4640     -0.00000
     13       7.6238     -0.00000
     14       8.2465     -0.00000
     15       9.2363     -0.00000
     16       9.9655     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1353      2.00000
      2      -3.5050      2.00000
      3      -2.9277      2.00000
      4      -1.1273      2.00000
      5       1.4851      2.00000
      6       1.9955      2.00000
      7       2.8081      2.00000
      8       3.5179      2.00000
      9       3.9469      2.00000
     10       5.1531      2.00000
     11       6.9866     -0.00000
     12       7.4160     -0.00000
     13       8.6473     -0.00000
     14       9.2812     -0.00000
     15       9.6465     -0.00000
     16      10.5536     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6655      2.00000
      2      -3.6218      2.00000
      3      -2.6357      2.00000
      4      -1.5549      2.00000
      5       1.0984      2.00000
      6       1.8580      2.00000
      7       2.6087      2.00000
      8       2.9642      2.00000
      9       3.6901      2.00000
     10       4.1172      2.00000
     11       6.8552     -0.00000
     12       7.8910     -0.00000
     13       8.8395     -0.00000
     14      10.4481     -0.00000
     15      10.7296     -0.00000
     16      10.8689     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1029      2.00000
      2      -4.1029      2.00000
      3      -2.1047      2.00000
      4      -2.1047      2.00000
      5       1.2673      2.00000
      6       1.2673      2.00000
      7       3.0664      2.00000
      8       3.0664      2.00000
      9       3.3885      2.00000
     10       3.3885      2.00000
     11       7.2063     -0.00000
     12       7.2063     -0.00000
     13       9.9466     -0.00000
     14       9.9466     -0.00000
     15      11.1962     -0.00000
     16      11.1962     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2831      2.00000
      2      -4.0400      2.00000
      3      -2.9794      2.00000
      4      -1.0498      2.00000
      5       1.7453      2.00000
      6       3.5811      2.00000
      7       3.7156      2.00000
      8       4.7400      2.00000
      9       4.7843      2.00000
     10       5.1496      2.00000
     11       6.2519     -0.04555
     12       6.9694     -0.00000
     13       7.3668     -0.00000
     14       8.1084     -0.00000
     15       8.1410     -0.00000
     16      10.1311     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1846      2.00000
      2      -3.9623      2.00000
      3      -2.9378      2.00000
      4      -1.0631      2.00000
      5       1.8222      2.00000
      6       2.6084      2.00000
      7       3.5786      2.00000
      8       3.6248      2.00000
      9       4.7943      2.00000
     10       5.8581      1.57090
     11       6.4032     -0.00418
     12       6.9517     -0.00000
     13       7.6113     -0.00000
     14       8.4863     -0.00000
     15       9.1478     -0.00000
     16       9.8424     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9002      2.00000
      2      -3.7798      2.00000
      3      -2.8256      2.00000
      4      -1.1811      2.00000
      5       1.4998      2.00000
      6       1.9526      2.00000
      7       2.6174      2.00000
      8       3.6236      2.00000
      9       3.6972      2.00000
     10       4.8057      2.00000
     11       7.0014     -0.00000
     12       8.1668     -0.00000
     13       8.4354     -0.00000
     14       8.7670     -0.00000
     15      10.1040     -0.00000
     16      10.4962     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4720      2.00000
      2      -3.7172      2.00000
      3      -2.5859      2.00000
      4      -1.5506      2.00000
      5       0.9640      2.00000
      6       1.5792      2.00000
      7       2.5692      2.00000
      8       3.0642      2.00000
      9       3.6226      2.00000
     10       3.7276      2.00000
     11       6.7159     -0.00000
     12       7.6662     -0.00000
     13       9.8744     -0.00000
     14      10.1456     -0.00000
     15      10.8088     -0.00000
     16      11.2935     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0053      2.00000
      2      -4.0053      2.00000
      3      -2.1062      2.00000
      4      -2.1062      2.00000
      5       1.0717      2.00000
      6       1.0717      2.00000
      7       2.9481      2.00000
      8       2.9481      2.00000
      9       3.3034      2.00000
     10       3.3034      2.00000
     11       6.9683     -0.00000
     12       6.9683     -0.00000
     13      10.9249     -0.00000
     14      10.9249     -0.00000
     15      11.0401     -0.00000
     16      11.0401     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.2167      2.00000
      2      -4.0872      2.00000
      3      -1.4191      2.00000
      4      -0.3213      2.00000
      5       2.1572      2.00000
      6       2.5870      2.00000
      7       3.1743      2.00000
      8       3.9763      2.00000
      9       4.4033      2.00000
     10       5.7415      2.03696
     11       7.4521     -0.00000
     12       7.5656     -0.00000
     13       8.1202     -0.00000
     14       9.0069     -0.00000
     15       9.3465     -0.00000
     16       9.4883     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1044      2.00000
      2      -3.9777      2.00000
      3      -1.7758      2.00000
      4      -0.4410      2.00000
      5       2.0683      2.00000
      6       2.6926      2.00000
      7       3.1495      2.00000
      8       4.2000      2.00000
      9       4.5186      2.00000
     10       5.5525      2.02242
     11       7.4193     -0.00000
     12       7.7394     -0.00000
     13       7.9688     -0.00000
     14       8.6352     -0.00000
     15       9.1191     -0.00000
     16       9.7264     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7703      2.00000
      2      -3.6558      2.00000
      3      -2.6073      2.00000
      4      -0.8785      2.00000
      5       2.0097      2.00000
      6       2.9829      2.00000
      7       3.3549      2.00000
      8       4.5131      2.00000
      9       4.7288      2.00000
     10       5.0354      2.00000
     11       6.9985     -0.00000
     12       7.2834     -0.00000
     13       7.7956     -0.00000
     14       8.5825     -0.00000
     15       9.1452     -0.00000
     16       9.5868     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2232      2.00000
      2      -3.6028      2.00000
      3      -3.0936      2.00000
      4      -1.6107      2.00000
      5       2.2974      2.00000
      6       3.3444      2.00000
      7       3.7815      2.00000
      8       4.0834      2.00000
      9       4.7407      2.00000
     10       4.9510      2.00000
     11       6.5232     -0.00023
     12       6.6153     -0.00001
     13       7.9862     -0.00000
     14       8.3384     -0.00000
     15       8.5986     -0.00000
     16       9.0389     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4830      2.00000
      2      -4.4830      2.00000
      3      -2.4081      2.00000
      4      -2.4081      2.00000
      5       2.8903      2.00000
      6       2.8903      2.00000
      7       4.2528      2.00000
      8       4.2528      2.00000
      9       4.5116      2.00000
     10       4.5116      2.00000
     11       6.5116     -0.00031
     12       6.5116     -0.00031
     13       7.9222     -0.00000
     14       7.9222     -0.00000
     15       8.7045     -0.00000
     16       8.7045     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.1245      2.00000
      2      -4.0268      2.00000
      3      -1.7823      2.00000
      4      -0.3070      2.00000
      5       1.9528      2.00000
      6       2.6988      2.00000
      7       3.2558      2.00000
      8       4.3302      2.00000
      9       4.4652      2.00000
     10       5.7228      2.05740
     11       7.1629     -0.00000
     12       7.6262     -0.00000
     13       8.3567     -0.00000
     14       8.3744     -0.00000
     15       9.1261     -0.00000
     16       9.3104     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0132      2.00000
      2      -3.9175      2.00000
      3      -2.0188      2.00000
      4      -0.4648      2.00000
      5       1.9457      2.00000
      6       2.3846      2.00000
      7       3.6978      2.00000
      8       3.8464      2.00000
      9       5.0766      2.00000
     10       5.5529      2.02254
     11       6.9166     -0.00000
     12       7.2953     -0.00000
     13       8.3412     -0.00000
     14       8.7556     -0.00000
     15       8.9488     -0.00000
     16       9.6605     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6825      2.00000
      2      -3.5955      2.00000
      3      -2.6807      2.00000
      4      -0.9098      2.00000
      5       2.0902      2.00000
      6       2.1269      2.00000
      7       3.6885      2.00000
      8       4.4199      2.00000
      9       4.8770      2.00000
     10       4.9910      2.00000
     11       6.6051     -0.00002
     12       7.5678     -0.00000
     13       8.1446     -0.00000
     14       8.2518     -0.00000
     15       9.1447     -0.00000
     16      10.2085     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1432      2.00000
      2      -3.5705      2.00000
      3      -3.0533      2.00000
      4      -1.6005      2.00000
      5       2.2415      2.00000
      6       2.5012      2.00000
      7       3.7221      2.00000
      8       4.1374      2.00000
      9       4.3134      2.00000
     10       4.8959      2.00000
     11       6.5629     -0.00007
     12       7.4925     -0.00000
     13       7.9732     -0.00000
     14       8.2724     -0.00000
     15       9.0178     -0.00000
     16       9.7780     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4196      2.00000
      2      -4.4196      2.00000
      3      -2.3715      2.00000
      4      -2.3715      2.00000
      5       2.6804      2.00000
      6       2.6804      2.00000
      7       3.4623      2.00000
      8       3.4623      2.00000
      9       4.7116      2.00000
     10       4.7116      2.00000
     11       6.7978     -0.00000
     12       6.7978     -0.00000
     13       8.4722     -0.00000
     14       8.4722     -0.00000
     15       9.0299     -0.00000
     16       9.0299     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8586      2.00000
      2      -3.8728      2.00000
      3      -2.5212      2.00000
      4      -0.5178      2.00000
      5       1.8034      2.00000
      6       3.0164      2.00000
      7       3.6162      2.00000
      8       4.6374      2.00000
      9       4.7557      2.00000
     10       5.5578      2.02419
     11       6.9138     -0.00000
     12       7.1162     -0.00000
     13       7.2770     -0.00000
     14       8.4021     -0.00000
     15       8.9319     -0.00000
     16       9.6872     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7505      2.00000
      2      -3.7649      2.00000
      3      -2.6010      2.00000
      4      -0.6497      2.00000
      5       1.8997      2.00000
      6       2.2253      2.00000
      7       3.7001      2.00000
      8       4.5610      2.00000
      9       5.0646      2.00000
     10       5.3680      2.00051
     11       6.3731     -0.00758
     12       7.1142     -0.00000
     13       8.0084     -0.00000
     14       8.6335     -0.00000
     15       8.9158     -0.00000
     16       9.8400     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4308      2.00000
      2      -3.4470      2.00000
      3      -2.9179      2.00000
      4      -1.0326      2.00000
      5       1.5898      2.00000
      6       2.2041      2.00000
      7       3.0776      2.00000
      8       4.0544      2.00000
      9       4.7255      2.00000
     10       5.3617      2.00043
     11       6.5836     -0.00004
     12       7.2533     -0.00000
     13       8.3871     -0.00000
     14       8.7162     -0.00000
     15       9.7709     -0.00000
     16      10.0805     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9169      2.00000
      2      -3.5237      2.00000
      3      -2.9380      2.00000
      4      -1.6066      2.00000
      5       1.4682      2.00000
      6       2.4217      2.00000
      7       2.9955      2.00000
      8       3.2988      2.00000
      9       4.1494      2.00000
     10       4.7224      2.00000
     11       7.2096     -0.00000
     12       7.6686     -0.00000
     13       8.5124     -0.00000
     14       9.2436     -0.00000
     15       9.4245     -0.00000
     16      10.2901     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2499      2.00000
      2      -4.2499      2.00000
      3      -2.2899      2.00000
      4      -2.2899      2.00000
      5       1.8600      2.00000
      6       1.8600      2.00000
      7       3.3365      2.00000
      8       3.3365      2.00000
      9       3.9540      2.00000
     10       3.9540      2.00000
     11       7.8197     -0.00000
     12       7.8197     -0.00000
     13       8.5770     -0.00000
     14       8.5770     -0.00000
     15      10.1112     -0.00000
     16      10.1112     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4700      2.00000
      2      -3.8484      2.00000
      3      -3.0721      2.00000
      4      -0.9429      2.00000
      5       1.9517      2.00000
      6       3.4842      2.00000
      7       4.1216      2.00000
      8       4.4349      2.00000
      9       4.7452      2.00000
     10       5.8966      1.28287
     11       6.0878      0.02736
     12       6.4480     -0.00156
     13       7.2911     -0.00000
     14       7.9850     -0.00000
     15       8.3155     -0.00000
     16      10.1757     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3675      2.00000
      2      -3.7532      2.00000
      3      -3.0641      2.00000
      4      -0.9855      2.00000
      5       2.0144      2.00000
      6       2.4058      2.00000
      7       3.7944      2.00000
      8       4.3268      2.00000
      9       4.8023      2.00000
     10       5.4744      2.00582
     11       6.3501     -0.01152
     12       7.0040     -0.00000
     13       7.6262     -0.00000
     14       8.2447     -0.00000
     15       8.9499     -0.00000
     16      10.1192     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0684      2.00000
      2      -3.5209      2.00000
      3      -3.0590      2.00000
      4      -1.1851      2.00000
      5       1.4331      2.00000
      6       2.1138      2.00000
      7       3.0560      2.00000
      8       3.3458      2.00000
      9       4.4445      2.00000
     10       5.0160      2.00000
     11       6.9574     -0.00000
     12       7.4521     -0.00000
     13       8.8448     -0.00000
     14       9.2338     -0.00000
     15       9.3375     -0.00000
     16      10.0431     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6034      2.00000
      2      -3.5755      2.00000
      3      -2.8018      2.00000
      4      -1.6266      2.00000
      5       1.0232      2.00000
      6       1.8157      2.00000
      7       2.6882      2.00000
      8       3.1256      2.00000
      9       3.8966      2.00000
     10       4.2355      2.00000
     11       7.1324     -0.00000
     12       8.1981     -0.00000
     13       8.8507     -0.00000
     14       9.6300     -0.00000
     15      10.4365     -0.00000
     16      10.6290     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0487      2.00000
      2      -4.0487      2.00000
      3      -2.2284      2.00000
      4      -2.2284      2.00000
      5       1.2217      2.00000
      6       1.2217      2.00000
      7       2.9912      2.00000
      8       2.9912      2.00000
      9       3.7316      2.00000
     10       3.7316      2.00000
     11       7.5824     -0.00000
     12       7.5824     -0.00000
     13       9.5534     -0.00000
     14       9.5534     -0.00000
     15      10.7581     -0.00000
     16      10.7581     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.2113      2.00000
      2      -4.0330      2.00000
      3      -3.1661      2.00000
      4      -1.1531      2.00000
      5       2.1204      2.00000
      6       3.7956      2.00000
      7       3.9897      2.00000
      8       4.7008      2.00000
      9       4.8478      2.00000
     10       5.1667      2.00000
     11       6.1236     -0.04223
     12       6.6268     -0.00001
     13       6.9713     -0.00000
     14       7.9293     -0.00000
     15       8.0424     -0.00000
     16      10.0209     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1135      2.00000
      2      -3.9502      2.00000
      3      -3.1217      2.00000
      4      -1.1638      2.00000
      5       2.0994      2.00000
      6       2.7329      2.00000
      7       3.5778      2.00000
      8       4.0612      2.00000
      9       4.6662      2.00000
     10       5.7776      1.96099
     11       6.3824     -0.00634
     12       6.7203     -0.00000
     13       7.4607     -0.00000
     14       8.4151     -0.00000
     15       8.8575     -0.00000
     16       9.8863     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8314      2.00000
      2      -3.7516      2.00000
      3      -2.9989      2.00000
      4      -1.2773      2.00000
      5       1.4734      2.00000
      6       2.0558      2.00000
      7       2.8409      2.00000
      8       3.4939      2.00000
      9       4.2125      2.00000
     10       4.6269      2.00000
     11       7.0817     -0.00000
     12       8.0699     -0.00000
     13       8.5966     -0.00000
     14       8.8845     -0.00000
     15       9.4829     -0.00000
     16      10.3419     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4086      2.00000
      2      -3.6738      2.00000
      3      -2.7279      2.00000
      4      -1.6480      2.00000
      5       0.9265      2.00000
      6       1.5060      2.00000
      7       2.4912      2.00000
      8       3.4042      2.00000
      9       3.5447      2.00000
     10       4.1211      2.00000
     11       7.0321     -0.00000
     12       7.9970     -0.00000
     13       9.4735     -0.00000
     14       9.9139     -0.00000
     15      10.2745     -0.00000
     16      10.7941     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9517      2.00000
      2      -3.9517      2.00000
      3      -2.2155      2.00000
      4      -2.2155      2.00000
      5       1.0006      2.00000
      6       1.0006      2.00000
      7       2.7488      2.00000
      8       2.7488      2.00000
      9       3.7982      2.00000
     10       3.7982      2.00000
     11       7.3417     -0.00000
     12       7.3417     -0.00000
     13      10.0345     -0.00000
     14      10.0345     -0.00000
     15      10.9276     -0.00000
     16      10.9276     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4758      2.00000
      2      -3.7595      2.00000
      3      -3.1928      2.00000
      4      -0.9081      2.00000
      5       2.0339      2.00000
      6       3.4554      2.00000
      7       3.9536      2.00000
      8       4.5402      2.00000
      9       4.8671      2.00000
     10       5.8368      1.70497
     11       6.1832     -0.07049
     12       6.2700     -0.03734
     13       7.0234     -0.00000
     14       8.3136     -0.00000
     15       8.3974     -0.00000
     16       9.7043     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3728      2.00000
      2      -3.6678      2.00000
      3      -3.1726      2.00000
      4      -0.9694      2.00000
      5       1.9905      2.00000
      6       2.5854      2.00000
      7       3.7599      2.00000
      8       4.3157      2.00000
      9       4.6247      2.00000
     10       5.4822      2.00678
     11       6.3345     -0.01501
     12       7.0251     -0.00000
     13       7.8916     -0.00000
     14       8.0545     -0.00000
     15       8.8052     -0.00000
     16       9.9607     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0721      2.00000
      2      -3.4647      2.00000
      3      -3.1130      2.00000
      4      -1.2187      2.00000
      5       1.4424      2.00000
      6       2.3651      2.00000
      7       2.8399      2.00000
      8       3.4040      2.00000
      9       4.3780      2.00000
     10       4.9684      2.00000
     11       7.1263     -0.00000
     12       7.3621     -0.00000
     13       8.5552     -0.00000
     14       9.0497     -0.00000
     15       9.4320     -0.00000
     16      10.5404     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6045      2.00000
      2      -3.5762      2.00000
      3      -2.7784      2.00000
      4      -1.6733      2.00000
      5       1.0701      2.00000
      6       1.8089      2.00000
      7       2.6296      2.00000
      8       3.2324      2.00000
      9       3.9276      2.00000
     10       4.1756      2.00000
     11       7.2126     -0.00000
     12       7.9179     -0.00000
     13       8.6896     -0.00000
     14      10.0223     -0.00000
     15      10.3665     -0.00000
     16      10.5720     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0481      2.00000
      2      -4.0481      2.00000
      3      -2.2295      2.00000
      4      -2.2295      2.00000
      5       1.2042      2.00000
      6       1.2042      2.00000
      7       3.0219      2.00000
      8       3.0219      2.00000
      9       3.7544      2.00000
     10       3.7544      2.00000
     11       7.4935     -0.00000
     12       7.4935     -0.00000
     13       9.5712     -0.00000
     14       9.5712     -0.00000
     15      10.6663     -0.00000
     16      10.6663     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8618      2.00000
      2      -3.8255      2.00000
      3      -2.6180      2.00000
      4      -0.4711      2.00000
      5       1.9051      2.00000
      6       2.9989      2.00000
      7       3.5469      2.00000
      8       4.7157      2.00000
      9       4.9202      2.00000
     10       5.3388      2.00023
     11       6.6784     -0.00000
     12       7.0719     -0.00000
     13       7.3252     -0.00000
     14       8.3393     -0.00000
     15       9.0909     -0.00000
     16       9.6890     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7534      2.00000
      2      -3.7194      2.00000
      3      -2.6783      2.00000
      4      -0.6458      2.00000
      5       1.9476      2.00000
      6       2.3442      2.00000
      7       3.7847      2.00000
      8       4.3732      2.00000
      9       4.9780      2.00000
     10       5.3597      2.00041
     11       6.3063     -0.02320
     12       7.1313     -0.00000
     13       8.2594     -0.00000
     14       8.4217     -0.00000
     15       8.6606     -0.00000
     16      10.0806     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4329      2.00000
      2      -3.4083      2.00000
      3      -2.9490      2.00000
      4      -1.0941      2.00000
      5       1.6340      2.00000
      6       2.4008      2.00000
      7       3.1135      2.00000
      8       3.8348      2.00000
      9       4.7438      2.00000
     10       5.2839      2.00005
     11       6.4822     -0.00068
     12       7.6096     -0.00000
     13       8.0999     -0.00000
     14       8.4807     -0.00000
     15       9.8064     -0.00000
     16      10.2451     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9174      2.00000
      2      -3.5286      2.00000
      3      -2.9106      2.00000
      4      -1.6543      2.00000
      5       1.4730      2.00000
      6       2.5786      2.00000
      7       2.8839      2.00000
      8       3.3003      2.00000
      9       4.2396      2.00000
     10       4.6653      2.00000
     11       7.1721     -0.00000
     12       7.6923     -0.00000
     13       8.2640     -0.00000
     14       9.0954     -0.00000
     15       9.4147     -0.00000
     16      10.5659     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2492      2.00000
      2      -4.2492      2.00000
      3      -2.2916      2.00000
      4      -2.2916      2.00000
      5       1.8220      2.00000
      6       1.8220      2.00000
      7       3.4348      2.00000
      8       3.4348      2.00000
      9       3.9452      2.00000
     10       3.9452      2.00000
     11       7.8044     -0.00000
     12       7.8044     -0.00000
     13       8.3718     -0.00000
     14       8.3718     -0.00000
     15      10.1602     -0.00000
     16      10.1602     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.1257      2.00000
      2      -4.0116      2.00000
      3      -1.8464      2.00000
      4      -0.2606      2.00000
      5       2.0225      2.00000
      6       2.6911      2.00000
      7       3.2248      2.00000
      8       4.4464      2.00000
      9       4.4978      2.00000
     10       5.4832      2.00691
     11       7.1507     -0.00000
     12       7.6809     -0.00000
     13       8.1264     -0.00000
     14       8.1272     -0.00000
     15       9.5969     -0.00000
     16       9.6467     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0143      2.00000
      2      -3.9033      2.00000
      3      -2.0548      2.00000
      4      -0.4762      2.00000
      5       2.0387      2.00000
      6       2.4452      2.00000
      7       3.6428      2.00000
      8       3.8621      2.00000
      9       5.1546      2.00000
     10       5.3514      2.00033
     11       6.7450     -0.00000
     12       7.4403     -0.00000
     13       8.0637     -0.00000
     14       8.8613     -0.00000
     15       9.1402     -0.00000
     16       9.8340     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6833      2.00000
      2      -3.5859      2.00000
      3      -2.6816      2.00000
      4      -0.9586      2.00000
      5       1.9543      2.00000
      6       2.4734      2.00000
      7       3.7200      2.00000
      8       4.1739      2.00000
      9       4.8171      2.00000
     10       5.0778      2.00000
     11       6.4901     -0.00055
     12       7.6397     -0.00000
     13       8.1380     -0.00000
     14       8.4982     -0.00000
     15       8.7904     -0.00000
     16      10.0336     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1433      2.00000
      2      -3.5746      2.00000
      3      -3.0382      2.00000
      4      -1.6248      2.00000
      5       2.0694      2.00000
      6       2.9285      2.00000
      7       3.4073      2.00000
      8       4.2121      2.00000
      9       4.4004      2.00000
     10       4.8456      2.00000
     11       6.5072     -0.00035
     12       7.5582     -0.00000
     13       8.1429     -0.00000
     14       8.3468     -0.00000
     15       8.4171     -0.00000
     16       9.7105     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4192      2.00000
      2      -4.4192      2.00000
      3      -2.3727      2.00000
      4      -2.3727      2.00000
      5       2.6114      2.00000
      6       2.6114      2.00000
      7       3.5888      2.00000
      8       3.5888      2.00000
      9       4.6938      2.00000
     10       4.6938      2.00000
     11       6.7944     -0.00000
     12       6.7944     -0.00000
     13       8.4339     -0.00000
     14       8.4339     -0.00000
     15       8.8613     -0.00000
     16       8.8613     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0956      2.00000
      2      -4.4108      2.00000
      3      -1.3718      2.00000
      4      -0.1151      2.00000
      5       2.7257      2.00000
      6       2.7733      2.00000
      7       3.2133      2.00000
      8       3.8396      2.00000
      9       4.1200      2.00000
     10       4.9507      2.00000
     11       7.2246     -0.00000
     12       7.5153     -0.00000
     13       8.2184     -0.00000
     14       9.1246     -0.00000
     15       9.5095     -0.00000
     16       9.6266     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9839      2.00000
      2      -4.2998      2.00000
      3      -1.7133      2.00000
      4      -0.3365      2.00000
      5       2.6492      2.00000
      6       2.8060      2.00000
      7       3.3243      2.00000
      8       4.0102      2.00000
      9       4.2290      2.00000
     10       5.1161      2.00000
     11       7.0405     -0.00000
     12       7.8311     -0.00000
     13       7.9935     -0.00000
     14       8.4548     -0.00000
     15       9.3267     -0.00000
     16       9.7416     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6514      2.00000
      2      -3.9720      2.00000
      3      -2.5204      2.00000
      4      -0.9736      2.00000
      5       2.6926      2.00000
      6       3.0523      2.00000
      7       3.6168      2.00000
      8       4.3043      2.00000
      9       4.4740      2.00000
     10       5.4213      2.00188
     11       6.3148     -0.02045
     12       7.1864     -0.00000
     13       7.5078     -0.00000
     14       8.4613     -0.00000
     15       9.0158     -0.00000
     16       9.3445     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1076      2.00000
      2      -3.5767      2.00000
      3      -3.3205      2.00000
      4      -1.8322      2.00000
      5       3.0789      2.00000
      6       3.5127      2.00000
      7       4.0205      2.00000
      8       4.4545      2.00000
      9       4.6141      2.00000
     10       4.9549      2.00000
     11       6.2728     -0.03613
     12       6.4379     -0.00197
     13       6.9913     -0.00000
     14       8.1161     -0.00000
     15       8.3095     -0.00000
     16       8.4704     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3748      2.00000
      2      -4.3748      2.00000
      3      -2.6830      2.00000
      4      -2.6830      2.00000
      5       3.6637      2.00000
      6       3.6637      2.00000
      7       4.3360      2.00000
      8       4.3360      2.00000
      9       4.4713      2.00000
     10       4.4713      2.00000
     11       6.2940     -0.02759
     12       6.2940     -0.02759
     13       7.3166     -0.00000
     14       7.3166     -0.00000
     15       8.0816     -0.00000
     16       8.0816     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -6.0027      2.00000
      2      -4.3437      2.00000
      3      -1.7385      2.00000
      4      -0.1918      2.00000
      5       2.5841      2.00000
      6       2.8380      2.00000
      7       3.3335      2.00000
      8       4.1730      2.00000
      9       4.1910      2.00000
     10       5.1495      2.00000
     11       6.9225     -0.00000
     12       7.6658     -0.00000
     13       8.3170     -0.00000
     14       8.3953     -0.00000
     15       9.0833     -0.00000
     16       9.4874     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8920      2.00000
      2      -4.2331      2.00000
      3      -1.9629      2.00000
      4      -0.4198      2.00000
      5       2.3849      2.00000
      6       2.7167      2.00000
      7       3.5606      2.00000
      8       3.8829      2.00000
      9       4.8170      2.00000
     10       5.3374      2.00023
     11       6.6986     -0.00000
     12       7.1217     -0.00000
     13       8.2178     -0.00000
     14       8.8118     -0.00000
     15       9.0289     -0.00000
     16       9.5560     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5631      2.00000
      2      -3.9067      2.00000
      3      -2.5975      2.00000
      4      -1.0136      2.00000
      5       2.1358      2.00000
      6       2.9898      2.00000
      7       3.4359      2.00000
      8       4.4558      2.00000
      9       4.8836      2.00000
     10       5.3629      2.00045
     11       6.2736     -0.03579
     12       6.7287     -0.00000
     13       8.1076     -0.00000
     14       8.4427     -0.00000
     15       8.7092     -0.00000
     16       9.9989     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0274      2.00000
      2      -3.5284      2.00000
      3      -3.2916      2.00000
      4      -1.8169      2.00000
      5       2.3443      2.00000
      6       3.3255      2.00000
      7       3.7175      2.00000
      8       4.1432      2.00000
      9       4.7152      2.00000
     10       4.9697      2.00000
     11       6.4530     -0.00138
     12       6.7051     -0.00000
     13       7.6642     -0.00000
     14       7.9136     -0.00000
     15       8.4435     -0.00000
     16       9.6148     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3119      2.00000
      2      -4.3119      2.00000
      3      -2.6399      2.00000
      4      -2.6399      2.00000
      5       2.9236      2.00000
      6       2.9236      2.00000
      7       4.0434      2.00000
      8       4.0434      2.00000
      9       4.5926      2.00000
     10       4.5926      2.00000
     11       6.7209     -0.00000
     12       6.7209     -0.00000
     13       7.4995     -0.00000
     14       7.4995     -0.00000
     15       8.8396     -0.00000
     16       8.8396     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7340      2.00000
      2      -4.1638      2.00000
      3      -2.4985      2.00000
      4      -0.5792      2.00000
      5       2.5785      2.00000
      6       3.1586      2.00000
      7       3.6859      2.00000
      8       4.3876      2.00000
      9       4.6343      2.00000
     10       5.5863      2.03526
     11       6.3887     -0.00561
     12       7.0152     -0.00000
     13       7.2705     -0.00000
     14       8.2627     -0.00000
     15       8.9206     -0.00000
     16       9.3400     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6265      2.00000
      2      -4.0548      2.00000
      3      -2.5701      2.00000
      4      -0.7193      2.00000
      5       2.2458      2.00000
      6       2.6619      2.00000
      7       3.6112      2.00000
      8       4.6307      2.00000
      9       5.0409      2.00000
     10       5.5751      2.03064
     11       6.1245     -0.04336
     12       6.4791     -0.00073
     13       7.8923     -0.00000
     14       8.6195     -0.00000
     15       8.9400     -0.00000
     16       9.4996     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3092      2.00000
      2      -3.7332      2.00000
      3      -2.8596      2.00000
      4      -1.1494      2.00000
      5       1.6079      2.00000
      6       2.5915      2.00000
      7       3.3329      2.00000
      8       4.0760      2.00000
      9       5.1179      2.00000
     10       5.3663      2.00049
     11       6.5008     -0.00042
     12       6.5672     -0.00006
     13       8.2715     -0.00000
     14       8.7659     -0.00000
     15       9.3519     -0.00000
     16       9.8181     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8004      2.00000
      2      -3.4472      2.00000
      3      -3.1996      2.00000
      4      -1.8012      2.00000
      5       1.4827      2.00000
      6       2.5903      2.00000
      7       2.9814      2.00000
      8       3.7563      2.00000
      9       4.4852      2.00000
     10       5.0508      2.00000
     11       6.8623     -0.00000
     12       7.3023     -0.00000
     13       8.2929     -0.00000
     14       8.7711     -0.00000
     15       9.2645     -0.00000
     16      10.4078     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1440      2.00000
      2      -4.1440      2.00000
      3      -2.5364      2.00000
      4      -2.5364      2.00000
      5       1.9008      2.00000
      6       1.9008      2.00000
      7       3.4000      2.00000
      8       3.4000      2.00000
      9       4.5452      2.00000
     10       4.5452      2.00000
     11       7.4072     -0.00000
     12       7.4072     -0.00000
     13       8.2504     -0.00000
     14       8.2504     -0.00000
     15      10.0872     -0.00000
     16      10.0872     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3371      2.00000
      2      -4.0083      2.00000
      3      -3.1870      2.00000
      4      -1.0969      2.00000
      5       2.8079      2.00000
      6       3.6372      2.00000
      7       4.2163      2.00000
      8       4.5669      2.00000
      9       4.8113      2.00000
     10       5.8983      1.26948
     11       6.0475      0.17437
     12       6.2617     -0.04104
     13       6.3513     -0.01128
     14       7.7631     -0.00000
     15       8.2197     -0.00000
     16       9.2015     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2357      2.00000
      2      -3.9023      2.00000
      3      -3.1796      2.00000
      4      -1.1355      2.00000
      5       2.4606      2.00000
      6       2.6984      2.00000
      7       3.9386      2.00000
      8       4.4296      2.00000
      9       5.2168      2.00001
     10       5.4844      2.00706
     11       6.0680      0.08946
     12       6.2219     -0.05907
     13       7.4794     -0.00000
     14       8.0308     -0.00000
     15       8.9258     -0.00000
     16       9.3734     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9404      2.00000
      2      -3.5972      2.00000
      3      -3.2120      2.00000
      4      -1.3351      2.00000
      5       1.4890      2.00000
      6       2.1923      2.00000
      7       3.1609      2.00000
      8       3.8022      2.00000
      9       4.7587      2.00000
     10       5.2451      2.00001
     11       6.4065     -0.00390
     12       7.3049     -0.00000
     13       8.7725     -0.00000
     14       9.0456     -0.00000
     15       9.3131     -0.00000
     16       9.6695     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4838      2.00000
      2      -3.4903      2.00000
      3      -3.0558      2.00000
      4      -1.8027      2.00000
      5       1.0337      2.00000
      6       1.7975      2.00000
      7       2.3803      2.00000
      8       3.4821      2.00000
      9       4.3104      2.00000
     10       5.0597      2.00000
     11       6.9353     -0.00000
     12       8.1708     -0.00000
     13       8.6328     -0.00000
     14       9.2497     -0.00000
     15      10.1441     -0.00000
     16      10.3043     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9456      2.00000
      2      -3.9456      2.00000
      3      -2.4397      2.00000
      4      -2.4397      2.00000
      5       1.2044      2.00000
      6       1.2044      2.00000
      7       2.7089      2.00000
      8       2.7089      2.00000
      9       4.6879      2.00000
     10       4.6879      2.00000
     11       7.6089     -0.00000
     12       7.6089     -0.00000
     13       8.9969     -0.00000
     14       8.9969     -0.00000
     15      10.5739     -0.00000
     16      10.5739     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0650      2.00000
      2      -4.0651      2.00000
      3      -3.4172      2.00000
      4      -1.3342      2.00000
      5       2.9750      2.00000
      6       3.9722      2.00000
      7       4.5786      2.00000
      8       4.7070      2.00000
      9       4.8778      2.00000
     10       5.1207      2.00000
     11       5.9514      0.82502
     12       5.9551      0.79411
     13       6.7064     -0.00000
     14       7.3099     -0.00000
     15       7.9214     -0.00000
     16       9.0203     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9688      2.00000
      2      -3.9694      2.00000
      3      -3.3756      2.00000
      4      -1.3399      2.00000
      5       2.6008      2.00000
      6       2.8827      2.00000
      7       3.8987      2.00000
      8       4.3499      2.00000
      9       4.9175      2.00000
     10       5.6249      2.05270
     11       6.0167      0.34076
     12       6.4482     -0.00155
     13       6.9851     -0.00000
     14       8.1945     -0.00000
     15       8.7931     -0.00000
     16       9.1039     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6928      2.00000
      2      -3.7214      2.00000
      3      -3.2653      2.00000
      4      -1.4423      2.00000
      5       1.5797      2.00000
      6       2.0290      2.00000
      7       2.8622      2.00000
      8       4.1635      2.00000
      9       4.3686      2.00000
     10       5.0097      2.00000
     11       6.4232     -0.00273
     12       8.1485     -0.00000
     13       8.2028     -0.00000
     14       9.0188     -0.00000
     15       9.5254     -0.00000
     16       9.8161     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2833      2.00000
      2      -3.5955      2.00000
      3      -2.9727      2.00000
      4      -1.8132      2.00000
      5       0.9464      2.00000
      6       1.4558      2.00000
      7       2.1842      2.00000
      8       3.2393      2.00000
      9       4.4590      2.00000
     10       4.9788      2.00000
     11       6.9377     -0.00000
     12       8.2129     -0.00000
     13       9.0566     -0.00000
     14       9.4858     -0.00000
     15       9.9373     -0.00000
     16      10.3718     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8503      2.00000
      2      -3.8503      2.00000
      3      -2.4061      2.00000
      4      -2.4061      2.00000
      5       0.9609      2.00000
      6       0.9609      2.00000
      7       2.4395      2.00000
      8       2.4395      2.00000
      9       4.7796      2.00000
     10       4.7796      2.00000
     11       7.5723     -0.00000
     12       7.5723     -0.00000
     13       9.3033     -0.00000
     14       9.3033     -0.00000
     15      10.4200     -0.00000
     16      10.4200     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3424      2.00000
      2      -3.9587      2.00000
      3      -3.2528      2.00000
      4      -1.0757      2.00000
      5       2.8563      2.00000
      6       3.6092      2.00000
      7       4.2561      2.00000
      8       4.6481      2.00000
      9       4.8843      2.00000
     10       5.4507      2.00358
     11       5.9996      0.45294
     12       6.2485     -0.04709
     13       6.5653     -0.00007
     14       7.8162     -0.00000
     15       8.2673     -0.00000
     16       9.1523     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2405      2.00000
      2      -3.8538      2.00000
      3      -3.2400      2.00000
      4      -1.1233      2.00000
      5       2.3108      2.00000
      6       3.0011      2.00000
      7       3.9603      2.00000
      8       4.4184      2.00000
      9       4.8878      2.00000
     10       5.4847      2.00712
     11       6.0269      0.28070
     12       6.3549     -0.01059
     13       7.6923     -0.00000
     14       7.9214     -0.00000
     15       8.8396     -0.00000
     16       9.3578     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9437      2.00000
      2      -3.5505      2.00000
      3      -3.2575      2.00000
      4      -1.3485      2.00000
      5       1.4699      2.00000
      6       2.3212      2.00000
      7       3.0617      2.00000
      8       3.9583      2.00000
      9       4.6784      2.00000
     10       5.0759      2.00000
     11       6.4248     -0.00263
     12       7.4317     -0.00000
     13       8.6832     -0.00000
     14       9.0229     -0.00000
     15       9.0711     -0.00000
     16       9.9896     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4848      2.00000
      2      -3.4925      2.00000
      3      -3.0413      2.00000
      4      -1.8262      2.00000
      5       1.0509      2.00000
      6       1.8067      2.00000
      7       2.3526      2.00000
      8       3.5229      2.00000
      9       4.3823      2.00000
     10       4.9836      2.00000
     11       6.9345     -0.00000
     12       7.8453     -0.00000
     13       8.9184     -0.00000
     14       9.4448     -0.00000
     15       9.9388     -0.00000
     16      10.1974     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9451      2.00000
      2      -3.9451      2.00000
      3      -2.4405      2.00000
      4      -2.4405      2.00000
      5       1.1948      2.00000
      6       1.1948      2.00000
      7       2.7207      2.00000
      8       2.7207      2.00000
      9       4.7298      2.00000
     10       4.7298      2.00000
     11       7.4331     -0.00000
     12       7.4331     -0.00000
     13       9.3318     -0.00000
     14       9.3318     -0.00000
     15      10.1504     -0.00000
     16      10.1504     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7368      2.00000
      2      -4.1423      2.00000
      3      -2.5472      2.00000
      4      -0.5512      2.00000
      5       2.6394      2.00000
      6       3.1430      2.00000
      7       3.6976      2.00000
      8       4.4350      2.00000
      9       4.9130      2.00000
     10       5.0833      2.00000
     11       6.3437     -0.01287
     12       7.1539     -0.00000
     13       7.2312     -0.00000
     14       8.0912     -0.00000
     15       9.0108     -0.00000
     16       9.5420     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6291      2.00000
      2      -4.0345      2.00000
      3      -2.6079      2.00000
      4      -0.7125      2.00000
      5       2.1690      2.00000
      6       2.8933      2.00000
      7       3.7145      2.00000
      8       4.4385      2.00000
      9       4.9735      2.00000
     10       5.4164      2.00167
     11       6.1311     -0.05075
     12       6.5495     -0.00011
     13       8.0352     -0.00000
     14       8.5531     -0.00000
     15       8.7231     -0.00000
     16       9.6985     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3110      2.00000
      2      -3.7179      2.00000
      3      -2.8710      2.00000
      4      -1.1780      2.00000
      5       1.6136      2.00000
      6       2.6669      2.00000
      7       3.5808      2.00000
      8       3.8895      2.00000
      9       5.0180      2.00000
     10       5.2077      2.00000
     11       6.2337     -0.05393
     12       7.0625     -0.00000
     13       8.2415     -0.00000
     14       8.4684     -0.00000
     15       9.6078     -0.00000
     16       9.7320     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8008      2.00000
      2      -3.4577      2.00000
      3      -3.1768      2.00000
      4      -1.8253      2.00000
      5       1.4815      2.00000
      6       2.6179      2.00000
      7       2.9730      2.00000
      8       3.8387      2.00000
      9       4.5049      2.00000
     10       5.0103      2.00000
     11       6.5819     -0.00004
     12       7.5101     -0.00000
     13       8.1659     -0.00000
     14       8.9851     -0.00000
     15       9.2080     -0.00000
     16      10.1597     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1435      2.00000
      2      -4.1435      2.00000
      3      -2.5375      2.00000
      4      -2.5375      2.00000
      5       1.8810      2.00000
      6       1.8810      2.00000
      7       3.4235      2.00000
      8       3.4235      2.00000
      9       4.6145      2.00000
     10       4.6145      2.00000
     11       7.1303     -0.00000
     12       7.1303     -0.00000
     13       8.5414     -0.00000
     14       8.5414     -0.00000
     15       9.8966     -0.00000
     16       9.8966     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -6.0038      2.00000
      2      -4.3364      2.00000
      3      -1.7715      2.00000
      4      -0.1672      2.00000
      5       2.6279      2.00000
      6       2.8312      2.00000
      7       3.3320      2.00000
      8       4.2108      2.00000
      9       4.3234      2.00000
     10       4.9082      2.00000
     11       6.8918     -0.00000
     12       7.8555     -0.00000
     13       7.9218     -0.00000
     14       8.2564     -0.00000
     15       9.6404     -0.00000
     16       9.6478     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8929      2.00000
      2      -4.2264      2.00000
      3      -1.9814      2.00000
      4      -0.4250      2.00000
      5       2.3452      2.00000
      6       2.9236      2.00000
      7       3.6382      2.00000
      8       3.7197      2.00000
      9       4.8280      2.00000
     10       5.2178      2.00001
     11       6.6080     -0.00002
     12       7.1886     -0.00000
     13       8.0517     -0.00000
     14       8.9394     -0.00000
     15       9.1020     -0.00000
     16       9.7487     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5637      2.00000
      2      -3.9021      2.00000
      3      -2.5972      2.00000
      4      -1.0375      2.00000
      5       2.1002      2.00000
      6       3.1965      2.00000
      7       3.5694      2.00000
      8       4.2003      2.00000
      9       4.8464      2.00000
     10       5.1984      2.00000
     11       6.3628     -0.00918
     12       6.7793     -0.00000
     13       8.2559     -0.00000
     14       8.4172     -0.00000
     15       8.5916     -0.00000
     16       9.9123     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0275      2.00000
      2      -3.5356      2.00000
      3      -3.2782      2.00000
      4      -1.8292      2.00000
      5       2.2848      2.00000
      6       3.5644      2.00000
      7       3.7607      2.00000
      8       4.0076      2.00000
      9       4.6715      2.00000
     10       4.9634      2.00000
     11       6.1930     -0.06884
     12       6.9485     -0.00000
     13       7.5770     -0.00000
     14       8.1653     -0.00000
     15       8.2810     -0.00000
     16       9.4769     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3116      2.00000
      2      -4.3116      2.00000
      3      -2.6406      2.00000
      4      -2.6406      2.00000
      5       2.8836      2.00000
      6       2.8836      2.00000
      7       4.0870      2.00000
      8       4.0870      2.00000
      9       4.6952      2.00000
     10       4.6952      2.00000
     11       6.4158     -0.00321
     12       6.4158     -0.00321
     13       7.8200     -0.00000
     14       7.8200     -0.00000
     15       8.6721     -0.00000
     16       8.6721     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.997 -67.696   0.032  -0.021  -0.000   0.052  -0.033  -0.000
-67.696 117.007  -0.053   0.034   0.000  -0.086   0.055   0.000
  0.032  -0.053   9.225   0.001  -0.000  14.692   0.002  -0.000
 -0.021   0.034   0.001   9.228  -0.000   0.002  14.696  -0.000
 -0.000   0.000  -0.000  -0.000   9.227  -0.000  -0.000  14.695
  0.052  -0.086  14.692   0.002  -0.000  23.408   0.003  -0.000
 -0.033   0.055   0.002  14.696  -0.000   0.003  23.415  -0.000
 -0.000   0.000  -0.000  -0.000  14.695  -0.000  -0.000  23.412
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.007   0.000
  0.002  -0.003  -0.002  -0.003   0.000  -0.004  -0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006
  0.002  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.109   0.064   0.000   0.018  -0.008   0.000   0.000   0.001   0.001   0.000   0.003
  0.009   0.006   0.050  -0.035  -0.000  -0.013   0.010   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.109   0.050   2.661  -0.068   0.000  -0.648   0.012   0.000  -0.000  -0.008  -0.038  -0.000  -0.009
  0.064  -0.035  -0.068   2.572  -0.000   0.012  -0.648  -0.000   0.000   0.059  -0.124   0.000   0.008
 -0.000   0.000   0.000   0.000   2.710   0.000  -0.000  -0.699   0.115  -0.000   0.000   0.007   0.000
  0.018  -0.013  -0.648   0.012   0.000   0.189  -0.001   0.000   0.000   0.003   0.008   0.000   0.003
 -0.008   0.010   0.012  -0.648   0.000  -0.001   0.191   0.000   0.000  -0.015   0.030   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.699   0.000   0.000   0.210  -0.028   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.115  -0.000   0.000  -0.028   0.017   0.000   0.000   0.003   0.000
  0.001  -0.000  -0.008   0.059   0.000   0.003  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.001  -0.000  -0.038  -0.124   0.000   0.008   0.030   0.000   0.000  -0.003   0.016  -0.000  -0.002
  0.000  -0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.003   0.000  -0.000   0.008  -0.000
  0.003   0.000  -0.009   0.008   0.000   0.003  -0.001   0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0115: real time    0.0115
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0356: real time    0.0356
    STRESS:  cpu time    0.1098: real time    0.1098
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.12640    -7.12640    -7.12640
  Ewald    -172.42568  -197.30784  -242.87191    -0.00000    -6.57986    -0.00000
  Hartree    30.78783    22.22621    -8.51759    -0.00000    -2.74252    -0.00000
  E(xc)     -79.76213   -79.87309   -80.10072    -0.00000    -0.01910    -0.00000
  Local    -166.38205  -135.48644   -59.23084    -0.00000     7.98642    -0.00000
  n-local   330.97249   331.43622   332.28421     0.35457     0.40482    -0.47288
  augment   -68.32464   -68.82648   -68.92514    -0.00000    -0.27565     0.00000
  Kinetic   131.80352   135.07936   134.78256     0.77152     1.34708    -0.32414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.45704     0.12154     0.29418     0.00000     0.12119     0.00000
  in kB      -5.47233     1.45530     3.52237     0.00000     1.45111     0.00000
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      133.81
      direct lattice vectors                 reciprocal lattice vectors
     4.423213466  0.000000000  0.000000000     0.226079977  0.000000000  0.000000000
     0.000000000  4.576694600 -0.455397578     0.000000000  0.216234389 -0.022752071
     0.000000000  0.688300476  6.541568615     0.000000000  0.015053365  0.151284626

  length of vectors
     4.423213466  4.599295644  6.577680251     0.226079977  0.217428075  0.152031713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.353E-13 0.806E+01 -.289E+02   0.142E-14 -.125E+02 0.317E+02   0.000E+00 0.454E+01 -.265E+01   -.667E-15 -.195E-03 0.144E-02
   -.337E-13 -.881E+01 -.343E+02   -.152E-14 0.128E+02 0.391E+02   0.000E+00 -.389E+01 -.459E+01   0.814E-15 0.456E-03 0.132E-02
   -.482E-13 0.881E+01 0.343E+02   -.793E-15 -.128E+02 -.391E+02   0.000E+00 0.389E+01 0.459E+01   -.104E-14 -.456E-03 -.132E-02
   -.287E-13 -.806E+01 0.289E+02   0.115E-14 0.125E+02 -.317E+02   0.000E+00 -.454E+01 0.265E+01   0.562E-15 0.195E-03 -.144E-02
 -----------------------------------------------------------------------------------------------
   -.146E-12 0.203E-05 0.205E-04   0.257E-15 0.000E+00 -.711E-14   0.000E+00 0.000E+00 0.444E-15   -.331E-15 -.193E-08 -.215E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31741      3.60558      4.02162         0.000000      0.059864      0.096157
      1.10580      0.93957      4.88829         0.000000      0.077294      0.220609
      3.31741      4.32542      1.19788         0.000000     -0.077294     -0.220609
      1.10580      1.65941      2.06456         0.000000     -0.059864     -0.096157
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.12179011 eV

  energy  without entropy=      -16.12368448  energy(sigma->0) =      -16.12242156
 
 d Force =-0.1104489E-02[-0.399E-02, 0.178E-02]  d Energy =-0.5853772E-03-0.519E-03
 d Force =-0.3904621E+01[-0.393E+01,-0.388E+01]  d Ewald  =-0.7189046E+01 0.328E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    6.4525: real time    6.5253


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0071
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8510: real time    0.8592
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8666: real time    0.8780

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5498982E-02  (-0.1738709E+00)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1951265 magnetization 

 Broyden mixing:
  rms(total) = 0.47214E-01    rms(broyden)= 0.47210E-01
  rms(prec ) = 0.88923E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18398935
  Ewald energy   TEWEN  =      -616.23809174
  -Hartree energ DENC   =       -42.92859149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.01175044
  PAW double counting   =      1139.57421807     -923.94999994
  entropy T*S    EENTRO =         0.00308010
  eigenvalues    EBANDS =        18.80505602
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12728523 eV

  energy without entropy =      -16.13036533  energy(sigma->0) =      -16.12831193


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    1.0089: real time    1.0475
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0226: real time    1.0703

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1268217E-02  (-0.5155207E-02)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1963658 magnetization 

 Broyden mixing:
  rms(total) = 0.28893E-01    rms(broyden)= 0.28893E-01
  rms(prec ) = 0.54218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6022
  1.6022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18398935
  Ewald energy   TEWEN  =      -616.23809174
  -Hartree energ DENC   =       -42.71428674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.99638423
  PAW double counting   =      1137.62066293     -921.99252441
  entropy T*S    EENTRO =         0.00306412
  eigenvalues    EBANDS =        18.57274886
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12601701 eV

  energy without entropy =      -16.12908113  energy(sigma->0) =      -16.12703839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0106: real time    0.0110
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9223: real time    0.9288
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9446: real time    0.9514

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2959536E-02  (-0.5500565E-03)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2010339 magnetization 

 Broyden mixing:
  rms(total) = 0.62392E-02    rms(broyden)= 0.62392E-02
  rms(prec ) = 0.10686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6481
  0.9475  2.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18398935
  Ewald energy   TEWEN  =      -616.23809174
  -Hartree energ DENC   =       -42.47554837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97190472
  PAW double counting   =      1144.10376379     -928.47316164
  entropy T*S    EENTRO =         0.00309248
  eigenvalues    EBANDS =        18.30999853
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12305748 eV

  energy without entropy =      -16.12614996  energy(sigma->0) =      -16.12408831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0120: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9873: real time    0.9884
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0112: real time    1.0127

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.5175792E-05  (-0.5737007E-04)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2021068 magnetization 

 Broyden mixing:
  rms(total) = 0.41885E-02    rms(broyden)= 0.41885E-02
  rms(prec ) = 0.50951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4204
  2.3179  0.9716  0.9716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18398935
  Ewald energy   TEWEN  =      -616.23809174
  -Hartree energ DENC   =       -42.44156057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96656672
  PAW double counting   =      1143.37245241     -927.74429688
  entropy T*S    EENTRO =         0.00309706
  eigenvalues    EBANDS =        18.27310959
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12306265 eV

  energy without entropy =      -16.12615971  energy(sigma->0) =      -16.12409501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.7799: real time    0.7816
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7848: real time    0.7953

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.5677045E-05  (-0.2293872E-05)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.2021068 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18398935
  Ewald energy   TEWEN  =      -616.23809174
  -Hartree energ DENC   =       -42.44582632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96638499
  PAW double counting   =      1140.92705084     -925.30135862
  entropy T*S    EENTRO =         0.00309412
  eigenvalues    EBANDS =        18.27965418
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12306833 eV

  energy without entropy =      -16.12616245  energy(sigma->0) =      -16.12409970


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8780       2 -86.9265       3 -86.9265       4 -86.8780
 
 
 
 E-fermi :   6.0297     XC(G=0):  -9.0752     alpha+bet :-10.7878


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2027      2.00000
      2      -3.8120      2.00000
      3      -1.3365      2.00000
      4      -0.4084      2.00000
      5       1.9664      2.00000
      6       2.5790      2.00000
      7       3.4104      2.00000
      8       4.1275      2.00000
      9       4.6199      2.00000
     10       5.6489      2.02152
     11       7.9075     -0.00000
     12       8.0661     -0.00000
     13       8.7378     -0.00000
     14       9.0025     -0.00000
     15       9.0759     -0.00000
     16       9.4084     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0904      2.00000
      2      -3.7036      2.00000
      3      -1.7136      2.00000
      4      -0.4667      2.00000
      5       1.8654      2.00000
      6       2.7043      2.00000
      7       3.3382      2.00000
      8       4.3817      2.00000
      9       4.7733      2.00000
     10       5.3215      2.00001
     11       7.7769     -0.00000
     12       8.0901     -0.00000
     13       8.7745     -0.00000
     14       8.7821     -0.00000
     15       9.0412     -0.00000
     16       9.5138     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7558      2.00000
      2      -3.3856      2.00000
      3      -2.5714      2.00000
      4      -0.7692      2.00000
      5       1.7401      2.00000
      6       3.0367      2.00000
      7       3.4813      2.00000
      8       4.4440      2.00000
      9       4.9782      2.00000
     10       5.0079      2.00000
     11       7.1422     -0.00000
     12       7.4154     -0.00000
     13       8.7060     -0.00000
     14       8.8972     -0.00000
     15       9.2882     -0.00000
     16       9.5364     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2074      2.00000
      2      -3.5674      2.00000
      3      -2.8452      2.00000
      4      -1.4080      2.00000
      5       1.9748      2.00000
      6       3.2661      2.00000
      7       3.8373      2.00000
      8       3.9483      2.00000
      9       4.9434      2.00000
     10       5.1575      2.00000
     11       6.6627     -0.00007
     12       6.8728     -0.00000
     13       8.4773     -0.00000
     14       8.5290     -0.00000
     15       9.1225     -0.00000
     16       9.1867     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4637      2.00000
      2      -4.4637      2.00000
      3      -2.1670      2.00000
      4      -2.1670      2.00000
      5       2.5704      2.00000
      6       2.5704      2.00000
      7       4.3485      2.00000
      8       4.3485      2.00000
      9       4.6359      2.00000
     10       4.6359      2.00000
     11       6.8249     -0.00000
     12       6.8249     -0.00000
     13       8.0667     -0.00000
     14       8.0667     -0.00000
     15       9.2126     -0.00000
     16       9.2126     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1099      2.00000
      2      -3.7429      2.00000
      3      -1.7399      2.00000
      4      -0.3300      2.00000
      5       1.8021      2.00000
      6       2.6888      2.00000
      7       3.4269      2.00000
      8       4.5704      2.00000
      9       4.7014      2.00000
     10       5.3930      2.00006
     11       7.7930     -0.00000
     12       7.9268     -0.00000
     13       8.3005     -0.00000
     14       8.7146     -0.00000
     15       9.2490     -0.00000
     16       9.4618     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9985      2.00000
      2      -3.6352      2.00000
      3      -1.9721      2.00000
      4      -0.4705      2.00000
      5       1.7614      2.00000
      6       2.4939      2.00000
      7       3.8124      2.00000
      8       4.0621      2.00000
      9       5.1265      2.00000
     10       5.3780      2.00004
     11       6.9421     -0.00000
     12       7.9233     -0.00000
     13       8.7580     -0.00000
     14       9.0459     -0.00000
     15       9.1091     -0.00000
     16       9.5807     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6671      2.00000
      2      -3.3190      2.00000
      3      -2.6407      2.00000
      4      -0.8271      2.00000
      5       1.8066      2.00000
      6       2.3022      2.00000
      7       3.9305      2.00000
      8       4.3858      2.00000
      9       4.5963      2.00000
     10       5.1772      2.00000
     11       6.7323     -0.00001
     12       7.9324     -0.00000
     13       8.3379     -0.00000
     14       8.7869     -0.00000
     15       9.2986     -0.00000
     16      10.1052     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1260      2.00000
      2      -3.5368      2.00000
      3      -2.7948      2.00000
      4      -1.4164      2.00000
      5       2.0047      2.00000
      6       2.5956      2.00000
      7       3.4195      2.00000
      8       4.2115      2.00000
      9       4.4842      2.00000
     10       5.0232      2.00000
     11       6.8260     -0.00000
     12       7.6426     -0.00000
     13       8.2586     -0.00000
     14       8.4981     -0.00000
     15       9.1921     -0.00000
     16       9.9622     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3982      2.00000
      2      -4.3982      2.00000
      3      -2.1332      2.00000
      4      -2.1332      2.00000
      5       2.5189      2.00000
      6       2.5189      2.00000
      7       3.3745      2.00000
      8       3.3745      2.00000
      9       4.9434      2.00000
     10       4.9434      2.00000
     11       6.9906     -0.00000
     12       6.9906     -0.00000
     13       8.6372     -0.00000
     14       8.6372     -0.00000
     15       9.2645     -0.00000
     16       9.2645     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8415      2.00000
      2      -3.5776      2.00000
      3      -2.4885      2.00000
      4      -0.4506      2.00000
      5       1.6198      2.00000
      6       3.0065      2.00000
      7       3.7258      2.00000
      8       4.6679      2.00000
      9       4.9019      2.00000
     10       5.4917      2.00095
     11       6.9882     -0.00000
     12       7.2486     -0.00000
     13       7.8786     -0.00000
     14       8.7110     -0.00000
     15       9.0530     -0.00000
     16       9.7314     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7330      2.00000
      2      -3.4722      2.00000
      3      -2.5627      2.00000
      4      -0.5901      2.00000
      5       1.7076      2.00000
      6       2.3157      2.00000
      7       3.9528      2.00000
      8       4.5788      2.00000
      9       4.7194      2.00000
     10       5.4704      2.00056
     11       6.4965     -0.00471
     12       7.6960     -0.00000
     13       8.1405     -0.00000
     14       8.7035     -0.00000
     15       9.2273     -0.00000
     16       9.9358     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4123      2.00000
      2      -3.1649      2.00000
      3      -2.8711      2.00000
      4      -0.9575      2.00000
      5       1.7624      2.00000
      6       1.9691      2.00000
      7       3.2935      2.00000
      8       4.0072      2.00000
      9       4.4367      2.00000
     10       5.4936      2.00099
     11       6.7814     -0.00000
     12       7.3590     -0.00000
     13       8.4269     -0.00000
     14       9.1189     -0.00000
     15       9.9921     -0.00000
     16      10.3378     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8957      2.00000
      2      -3.4883      2.00000
      3      -2.6692      2.00000
      4      -1.4517      2.00000
      5       1.6052      2.00000
      6       2.3573      2.00000
      7       2.7988      2.00000
      8       3.5247      2.00000
      9       3.8205      2.00000
     10       4.9239      2.00000
     11       7.2853     -0.00000
     12       7.6459     -0.00000
     13       8.4902     -0.00000
     14       9.4284     -0.00000
     15       9.8018     -0.00000
     16      10.8899     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2233      2.00000
      2      -4.2233      2.00000
      3      -2.0605      2.00000
      4      -2.0605      2.00000
      5       1.9476      2.00000
      6       1.9476      2.00000
      7       3.0625      2.00000
      8       3.0625      2.00000
      9       4.1162      2.00000
     10       4.1162      2.00000
     11       7.7676     -0.00000
     12       7.7676     -0.00000
     13       8.6732     -0.00000
     14       8.6732     -0.00000
     15      10.5567     -0.00000
     16      10.5567     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4495      2.00000
      2      -3.6400      2.00000
      3      -2.9335      2.00000
      4      -0.8320      2.00000
      5       1.7328      2.00000
      6       3.4750      2.00000
      7       3.9619      2.00000
      8       4.3011      2.00000
      9       5.0057      2.00000
     10       5.9782      1.42034
     11       6.3826     -0.03167
     12       6.4850     -0.00593
     13       7.8177     -0.00000
     14       8.3679     -0.00000
     15       8.4060     -0.00000
     16       9.9846     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3466      2.00000
      2      -3.5602      2.00000
      3      -2.9119      2.00000
      4      -0.8808      2.00000
      5       1.8312      2.00000
      6       2.4666      2.00000
      7       3.8354      2.00000
      8       4.1380      2.00000
      9       4.7782      2.00000
     10       5.5621      2.00463
     11       6.5707     -0.00088
     12       7.5658     -0.00000
     13       7.6471     -0.00000
     14       8.2780     -0.00000
     15       9.3057     -0.00000
     16       9.9802     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0457      2.00000
      2      -3.4040      2.00000
      3      -2.8399      2.00000
      4      -1.0858      2.00000
      5       1.5614      2.00000
      6       2.1102      2.00000
      7       2.8860      2.00000
      8       3.5705      2.00000
      9       4.0020      2.00000
     10       5.2211      2.00000
     11       7.0376     -0.00000
     12       7.5033     -0.00000
     13       8.6748     -0.00000
     14       9.3553     -0.00000
     15       9.7489     -0.00000
     16      10.6828     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5769      2.00000
      2      -3.5327      2.00000
      3      -2.5387      2.00000
      4      -1.4857      2.00000
      5       1.1783      2.00000
      6       1.9466      2.00000
      7       2.7126      2.00000
      8       2.9899      2.00000
      9       3.7222      2.00000
     10       4.1799      2.00000
     11       6.9038     -0.00000
     12       7.9356     -0.00000
     13       8.9545     -0.00000
     14      10.5734     -0.00000
     15      10.8546     -0.00000
     16      11.0045     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0152      2.00000
      2      -4.0152      2.00000
      3      -2.0152      2.00000
      4      -2.0152      2.00000
      5       1.3480      2.00000
      6       1.3480      2.00000
      7       3.1459      2.00000
      8       3.1459      2.00000
      9       3.4157      2.00000
     10       3.4157      2.00000
     11       7.2535     -0.00000
     12       7.2535     -0.00000
     13      10.0912     -0.00000
     14      10.0912     -0.00000
     15      11.3333     -0.00000
     16      11.3333     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1860      2.00000
      2      -3.9356      2.00000
      3      -2.8897      2.00000
      4      -1.0562      2.00000
      5       1.8722      2.00000
      6       3.6485      2.00000
      7       3.8020      2.00000
      8       4.8573      2.00000
      9       4.8665      2.00000
     10       5.2403      2.00000
     11       6.3181     -0.06030
     12       7.0920     -0.00000
     13       7.3856     -0.00000
     14       8.0740     -0.00000
     15       8.1961     -0.00000
     16      10.0859     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0879      2.00000
      2      -3.8597      2.00000
      3      -2.8462      2.00000
      4      -1.0620      2.00000
      5       1.9532      2.00000
      6       2.6920      2.00000
      7       3.6640      2.00000
      8       3.6911      2.00000
      9       4.8615      2.00000
     10       5.9422      1.66763
     11       6.4554     -0.01032
     12       7.0413     -0.00000
     13       7.6596     -0.00000
     14       8.5254     -0.00000
     15       9.2116     -0.00000
     16       9.8282     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8046      2.00000
      2      -3.6836      2.00000
      3      -2.7274      2.00000
      4      -1.1542      2.00000
      5       1.5813      2.00000
      6       2.0858      2.00000
      7       2.6895      2.00000
      8       3.6602      2.00000
      9       3.7590      2.00000
     10       4.8433      2.00000
     11       7.0519     -0.00000
     12       8.2481     -0.00000
     13       8.5135     -0.00000
     14       8.8063     -0.00000
     15      10.2427     -0.00000
     16      10.5662     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3785      2.00000
      2      -3.6281      2.00000
      3      -2.4821      2.00000
      4      -1.4850      2.00000
      5       1.0423      2.00000
      6       1.6565      2.00000
      7       2.6989      2.00000
      8       3.0583      2.00000
      9       3.6363      2.00000
     10       3.8083      2.00000
     11       6.7587     -0.00000
     12       7.6997     -0.00000
     13       9.9915     -0.00000
     14      10.2470     -0.00000
     15      10.9632     -0.00000
     16      11.4302     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9148      2.00000
      2      -3.9148      2.00000
      3      -2.0125      2.00000
      4      -2.0125      2.00000
      5       1.1467      2.00000
      6       1.1467      2.00000
      7       2.9988      2.00000
      8       2.9988      2.00000
      9       3.3548      2.00000
     10       3.3548      2.00000
     11       7.0068     -0.00000
     12       7.0068     -0.00000
     13      11.0872     -0.00000
     14      11.0872     -0.00000
     15      11.1517     -0.00000
     16      11.1517     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1368      2.00000
      2      -4.0294      2.00000
      3      -1.3214      2.00000
      4      -0.1931      2.00000
      5       2.2147      2.00000
      6       2.6527      2.00000
      7       3.2509      2.00000
      8       4.0662      2.00000
      9       4.4447      2.00000
     10       5.8416      2.03567
     11       7.5358     -0.00000
     12       7.6938     -0.00000
     13       8.2428     -0.00000
     14       9.1109     -0.00000
     15       9.5009     -0.00000
     16       9.5545     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0248      2.00000
      2      -3.9199      2.00000
      3      -1.6839      2.00000
      4      -0.3233      2.00000
      5       2.1174      2.00000
      6       2.7797      2.00000
      7       3.2342      2.00000
      8       4.2816      2.00000
      9       4.5994      2.00000
     10       5.6386      2.01840
     11       7.5116     -0.00000
     12       7.8397     -0.00000
     13       8.1137     -0.00000
     14       8.7586     -0.00000
     15       9.1895     -0.00000
     16       9.7801     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6910      2.00000
      2      -3.5975      2.00000
      3      -2.5237      2.00000
      4      -0.7862      2.00000
      5       2.0616      2.00000
      6       3.1012      2.00000
      7       3.4514      2.00000
      8       4.6169      2.00000
      9       4.8508      2.00000
     10       5.1071      2.00000
     11       7.1110     -0.00000
     12       7.4028     -0.00000
     13       7.8774     -0.00000
     14       8.6155     -0.00000
     15       9.2225     -0.00000
     16       9.6432     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1443      2.00000
      2      -3.5234      2.00000
      3      -3.0341      2.00000
      4      -1.5390      2.00000
      5       2.3612      2.00000
      6       3.4475      2.00000
      7       3.8891      2.00000
      8       4.2133      2.00000
      9       4.8873      2.00000
     10       5.0872      2.00000
     11       6.5669     -0.00097
     12       6.7199     -0.00001
     13       8.0850     -0.00000
     14       8.3378     -0.00000
     15       8.6641     -0.00000
     16       9.0896     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4042      2.00000
      2      -4.4042      2.00000
      3      -2.3458      2.00000
      4      -2.3458      2.00000
      5       2.9595      2.00000
      6       2.9595      2.00000
      7       4.4009      2.00000
      8       4.4009      2.00000
      9       4.6600      2.00000
     10       4.6600      2.00000
     11       6.5703     -0.00089
     12       6.5703     -0.00089
     13       7.9841     -0.00000
     14       7.9841     -0.00000
     15       8.7477     -0.00000
     16       8.7477     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0458      2.00000
      2      -3.9569      2.00000
      3      -1.6705      2.00000
      4      -0.2211      2.00000
      5       1.9914      2.00000
      6       2.7635      2.00000
      7       3.3242      2.00000
      8       4.4259      2.00000
      9       4.5192      2.00000
     10       5.8706      1.97782
     11       7.3000     -0.00000
     12       7.7736     -0.00000
     13       8.4570     -0.00000
     14       8.5201     -0.00000
     15       9.1907     -0.00000
     16       9.3682     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9347      2.00000
      2      -3.8477      2.00000
      3      -1.9167      2.00000
      4      -0.3741      2.00000
      5       1.9866      2.00000
      6       2.4500      2.00000
      7       3.7469      2.00000
      8       3.9363      2.00000
      9       5.2069      2.00000
     10       5.6688      2.02852
     11       7.0376     -0.00000
     12       7.4283     -0.00000
     13       8.4497     -0.00000
     14       8.8567     -0.00000
     15       9.0210     -0.00000
     16       9.7199     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6044      2.00000
      2      -3.5258      2.00000
      3      -2.5933      2.00000
      4      -0.8212      2.00000
      5       2.1282      2.00000
      6       2.2189      2.00000
      7       3.7234      2.00000
      8       4.5445      2.00000
      9       4.9620      2.00000
     10       5.1585      2.00000
     11       6.6860     -0.00004
     12       7.6993     -0.00000
     13       8.1769     -0.00000
     14       8.3714     -0.00000
     15       9.2572     -0.00000
     16      10.2801     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0653      2.00000
      2      -3.4909      2.00000
      3      -2.9824      2.00000
      4      -1.5221      2.00000
      5       2.3391      2.00000
      6       2.5546      2.00000
      7       3.8158      2.00000
      8       4.2524      2.00000
      9       4.3671      2.00000
     10       5.0231      2.00000
     11       6.6042     -0.00037
     12       7.6252     -0.00000
     13       8.1052     -0.00000
     14       8.3610     -0.00000
     15       9.1244     -0.00000
     16       9.8926     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3416      2.00000
      2      -4.3416      2.00000
      3      -2.2990      2.00000
      4      -2.2990      2.00000
      5       2.7646      2.00000
      6       2.7646      2.00000
      7       3.5659      2.00000
      8       3.5659      2.00000
      9       4.7783      2.00000
     10       4.7783      2.00000
     11       6.8872     -0.00000
     12       6.8872     -0.00000
     13       8.6222     -0.00000
     14       8.6222     -0.00000
     15       9.1231     -0.00000
     16       9.1231     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7780      2.00000
      2      -3.7813      2.00000
      3      -2.4149      2.00000
      4      -0.4820      2.00000
      5       1.8457      2.00000
      6       3.0843      2.00000
      7       3.6883      2.00000
      8       4.7160      2.00000
      9       4.8844      2.00000
     10       5.6893      2.03692
     11       7.0463     -0.00000
     12       7.2441     -0.00000
     13       7.3920     -0.00000
     14       8.4680     -0.00000
     15       8.9378     -0.00000
     16       9.7483     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6700      2.00000
      2      -3.6737      2.00000
      3      -2.4990      2.00000
      4      -0.6018      2.00000
      5       1.9411      2.00000
      6       2.2870      2.00000
      7       3.7576      2.00000
      8       4.6649      2.00000
      9       5.2074      2.00000
     10       5.5026      2.00124
     11       6.4538     -0.01063
     12       7.2291     -0.00000
     13       8.0324     -0.00000
     14       8.7555     -0.00000
     15       9.0065     -0.00000
     16       9.8917     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3507      2.00000
      2      -3.3564      2.00000
      3      -2.8268      2.00000
      4      -0.9612      2.00000
      5       1.6584      2.00000
      6       2.2467      2.00000
      7       3.1130      2.00000
      8       4.1764      2.00000
      9       4.8237      2.00000
     10       5.4665      2.00050
     11       6.6295     -0.00019
     12       7.3973     -0.00000
     13       8.4319     -0.00000
     14       8.8815     -0.00000
     15       9.9058     -0.00000
     16      10.1418     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8372      2.00000
      2      -3.4404      2.00000
      3      -2.8493      2.00000
      4      -1.5228      2.00000
      5       1.5572      2.00000
      6       2.4836      2.00000
      7       3.0429      2.00000
      8       3.3709      2.00000
      9       4.1925      2.00000
     10       4.7736      2.00000
     11       7.3435     -0.00000
     12       7.8037     -0.00000
     13       8.6880     -0.00000
     14       9.3349     -0.00000
     15       9.5775     -0.00000
     16      10.4269     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1698      2.00000
      2      -4.1698      2.00000
      3      -2.2026      2.00000
      4      -2.2026      2.00000
      5       1.9581      2.00000
      6       1.9581      2.00000
      7       3.3774      2.00000
      8       3.3774      2.00000
      9       3.9848      2.00000
     10       3.9848      2.00000
     11       7.9871     -0.00000
     12       7.9871     -0.00000
     13       8.7096     -0.00000
     14       8.7096     -0.00000
     15      10.2611     -0.00000
     16      10.2611     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3832      2.00000
      2      -3.7265      2.00000
      3      -2.9915      2.00000
      4      -0.9361      2.00000
      5       2.0113      2.00000
      6       3.5597      2.00000
      7       4.2147      2.00000
      8       4.5602      2.00000
      9       4.8583      2.00000
     10       5.9824      1.38805
     11       6.2012     -0.00664
     12       6.5254     -0.00255
     13       7.3974     -0.00000
     14       8.0256     -0.00000
     15       8.2918     -0.00000
     16      10.1892     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2809      2.00000
      2      -3.6321      2.00000
      3      -2.9837      2.00000
      4      -0.9690      2.00000
      5       2.0771      2.00000
      6       2.4755      2.00000
      7       3.8770      2.00000
      8       4.4592      2.00000
      9       4.8965      2.00000
     10       5.5690      2.00532
     11       6.3880     -0.02954
     12       7.0760     -0.00000
     13       7.7567     -0.00000
     14       8.2889     -0.00000
     15       9.0147     -0.00000
     16      10.1497     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9825      2.00000
      2      -3.4067      2.00000
      3      -2.9748      2.00000
      4      -1.1393      2.00000
      5       1.4980      2.00000
      6       2.1923      2.00000
      7       3.1100      2.00000
      8       3.4138      2.00000
      9       4.5395      2.00000
     10       5.0568      2.00000
     11       7.0550     -0.00000
     12       7.5448     -0.00000
     13       8.9323     -0.00000
     14       9.3742     -0.00000
     15       9.4179     -0.00000
     16      10.1537     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5183      2.00000
      2      -3.4858      2.00000
      3      -2.6982      2.00000
      4      -1.5470      2.00000
      5       1.0950      2.00000
      6       1.8966      2.00000
      7       2.7307      2.00000
      8       3.1665      2.00000
      9       3.8905      2.00000
     10       4.3238      2.00000
     11       7.2490     -0.00000
     12       8.3257     -0.00000
     13       8.9896     -0.00000
     14       9.7682     -0.00000
     15      10.5483     -0.00000
     16      10.7499     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9638      2.00000
      2      -3.9638      2.00000
      3      -2.1290      2.00000
      4      -2.1290      2.00000
      5       1.3001      2.00000
      6       1.3001      2.00000
      7       3.0080      2.00000
      8       3.0080      2.00000
      9       3.7806      2.00000
     10       3.7806      2.00000
     11       7.7115     -0.00000
     12       7.7115     -0.00000
     13       9.7273     -0.00000
     14       9.7273     -0.00000
     15      10.8573     -0.00000
     16      10.8573     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1125      2.00000
      2      -3.9205      2.00000
      3      -3.0948      2.00000
      4      -1.1395      2.00000
      5       2.2215      2.00000
      6       3.8847      2.00000
      7       4.0730      2.00000
      8       4.8220      2.00000
      9       4.9318      2.00000
     10       5.2525      2.00000
     11       6.1706      0.07738
     12       6.7077     -0.00002
     13       7.0252     -0.00000
     14       7.9974     -0.00000
     15       8.0281     -0.00000
     16      10.0577     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0151      2.00000
      2      -3.8401      2.00000
      3      -3.0474      2.00000
      4      -1.1441      2.00000
      5       2.1998      2.00000
      6       2.8232      2.00000
      7       3.6788      2.00000
      8       4.1199      2.00000
      9       4.7298      2.00000
     10       5.8484      2.02508
     11       6.4455     -0.01228
     12       6.7929     -0.00000
     13       7.5613     -0.00000
     14       8.4287     -0.00000
     15       8.9395     -0.00000
     16       9.9316     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7344      2.00000
      2      -3.6506      2.00000
      3      -2.9126      2.00000
      4      -1.2362      2.00000
      5       1.5521      2.00000
      6       2.1538      2.00000
      7       2.9365      2.00000
      8       3.5096      2.00000
      9       4.2973      2.00000
     10       4.6583      2.00000
     11       7.1444     -0.00000
     12       8.1559     -0.00000
     13       8.7147     -0.00000
     14       8.9299     -0.00000
     15       9.6014     -0.00000
     16      10.4388     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3142      2.00000
      2      -3.5849      2.00000
      3      -2.6260      2.00000
      4      -1.5740      2.00000
      5       0.9977      2.00000
      6       1.5733      2.00000
      7       2.5549      2.00000
      8       3.4525      2.00000
      9       3.5718      2.00000
     10       4.1977      2.00000
     11       7.0916     -0.00000
     12       8.0566     -0.00000
     13       9.5979     -0.00000
     14      10.0353     -0.00000
     15      10.4066     -0.00000
     16      10.9048     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8615      2.00000
      2      -3.8615      2.00000
      3      -2.1182      2.00000
      4      -2.1182      2.00000
      5       1.0649      2.00000
      6       1.0649      2.00000
      7       2.7849      2.00000
      8       2.7849      2.00000
      9       3.8643      2.00000
     10       3.8643      2.00000
     11       7.4021     -0.00000
     12       7.4021     -0.00000
     13      10.1727     -0.00000
     14      10.1727     -0.00000
     15      11.0457     -0.00000
     16      11.0457     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3769      2.00000
      2      -3.6577      2.00000
      3      -3.1364      2.00000
      4      -0.8561      2.00000
      5       2.1651      2.00000
      6       3.5455      2.00000
      7       4.0068      2.00000
      8       4.6066      2.00000
      9       4.9601      2.00000
     10       5.9166      1.80778
     11       6.2258     -0.04591
     12       6.3149     -0.06159
     13       7.1048     -0.00000
     14       8.3757     -0.00000
     15       8.4319     -0.00000
     16       9.7748     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2743      2.00000
      2      -3.5659      2.00000
      3      -3.1151      2.00000
      4      -0.9143      2.00000
      5       2.1085      2.00000
      6       2.6840      2.00000
      7       3.8540      2.00000
      8       4.3193      2.00000
      9       4.6788      2.00000
     10       5.5923      2.00835
     11       6.4076     -0.02247
     12       7.0969     -0.00000
     13       7.9705     -0.00000
     14       8.0547     -0.00000
     15       8.8727     -0.00000
     16      10.0570     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9748      2.00000
      2      -3.3668      2.00000
      3      -3.0472      2.00000
      4      -1.1545      2.00000
      5       1.5222      2.00000
      6       2.4915      2.00000
      7       2.9301      2.00000
      8       3.4273      2.00000
      9       4.4165      2.00000
     10       5.0549      2.00000
     11       7.1677     -0.00000
     12       7.4518     -0.00000
     13       8.5950     -0.00000
     14       9.1034     -0.00000
     15       9.5366     -0.00000
     16      10.6708     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5095      2.00000
      2      -3.4890      2.00000
      3      -2.6951      2.00000
      4      -1.5989      2.00000
      5       1.1408      2.00000
      6       1.8844      2.00000
      7       2.7115      2.00000
      8       3.3123      2.00000
      9       3.9977      2.00000
     10       4.2335      2.00000
     11       7.2328     -0.00000
     12       7.9188     -0.00000
     13       8.8130     -0.00000
     14      10.1243     -0.00000
     15      10.4810     -0.00000
     16      10.7069     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9569      2.00000
      2      -3.9569      2.00000
      3      -2.1474      2.00000
      4      -2.1474      2.00000
      5       1.2706      2.00000
      6       1.2706      2.00000
      7       3.1013      2.00000
      8       3.1013      2.00000
      9       3.8272      2.00000
     10       3.8272      2.00000
     11       7.4943     -0.00000
     12       7.4943     -0.00000
     13       9.6892     -0.00000
     14       9.6892     -0.00000
     15      10.8126     -0.00000
     16      10.8126     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7711      2.00000
      2      -3.7633      2.00000
      3      -2.5300      2.00000
      4      -0.3803      2.00000
      5       2.0218      2.00000
      6       3.0785      2.00000
      7       3.6296      2.00000
      8       4.7696      2.00000
      9       4.9667      2.00000
     10       5.3866      2.00005
     11       6.7710     -0.00000
     12       7.1512     -0.00000
     13       7.3900     -0.00000
     14       8.4042     -0.00000
     15       9.1776     -0.00000
     16       9.7900     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6629      2.00000
      2      -3.6573      2.00000
      3      -2.5907      2.00000
      4      -0.5567      2.00000
      5       2.0585      2.00000
      6       2.4246      2.00000
      7       3.8510      2.00000
      8       4.4428      2.00000
      9       5.0320      2.00000
     10       5.4644      2.00048
     11       6.3773     -0.03385
     12       7.1798     -0.00000
     13       8.2909     -0.00000
     14       8.4863     -0.00000
     15       8.7479     -0.00000
     16      10.2194     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3431      2.00000
      2      -3.3467      2.00000
      3      -2.8619      2.00000
      4      -1.0108      2.00000
      5       1.7107      2.00000
      6       2.5104      2.00000
      7       3.2001      2.00000
      8       3.8972      2.00000
      9       4.7964      2.00000
     10       5.4446      2.00028
     11       6.5409     -0.00180
     12       7.6332     -0.00000
     13       8.1571     -0.00000
     14       8.4813     -0.00000
     15       9.9166     -0.00000
     16      10.3932     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8287      2.00000
      2      -3.4432      2.00000
      3      -2.8463      2.00000
      4      -1.5805      2.00000
      5       1.5498      2.00000
      6       2.6778      2.00000
      7       2.9885      2.00000
      8       3.3805      2.00000
      9       4.3076      2.00000
     10       4.7823      2.00000
     11       7.2757     -0.00000
     12       7.6741     -0.00000
     13       8.2894     -0.00000
     14       9.1796     -0.00000
     15       9.5271     -0.00000
     16      10.6626     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1620      2.00000
      2      -4.1620      2.00000
      3      -2.2250      2.00000
      4      -2.2250      2.00000
      5       1.9059      2.00000
      6       1.9059      2.00000
      7       3.5468      2.00000
      8       3.5468      2.00000
      9       4.0237      2.00000
     10       4.0237      2.00000
     11       7.8172     -0.00000
     12       7.8172     -0.00000
     13       8.4836     -0.00000
     14       8.4836     -0.00000
     15      10.2321     -0.00000
     16      10.2321     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0417      2.00000
      2      -3.9578      2.00000
      3      -1.7501      2.00000
      4      -0.1391      2.00000
      5       2.1086      2.00000
      6       2.7619      2.00000
      7       3.3178      2.00000
      8       4.5201      2.00000
      9       4.5378      2.00000
     10       5.5405      2.00294
     11       7.2289     -0.00000
     12       7.7578     -0.00000
     13       8.2294     -0.00000
     14       8.2298     -0.00000
     15       9.7295     -0.00000
     16       9.7421     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9305      2.00000
      2      -3.8495      2.00000
      3      -1.9625      2.00000
      4      -0.3640      2.00000
      5       2.1178      2.00000
      6       2.5212      2.00000
      7       3.7537      2.00000
      8       3.9361      2.00000
      9       5.2245      2.00000
     10       5.4163      2.00013
     11       6.8373     -0.00000
     12       7.4849     -0.00000
     13       8.1473     -0.00000
     14       8.9355     -0.00000
     15       9.2399     -0.00000
     16       9.9506     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6000      2.00000
      2      -3.5316      2.00000
      3      -2.5959      2.00000
      4      -0.8675      2.00000
      5       2.0292      2.00000
      6       2.5544      2.00000
      7       3.8472      2.00000
      8       4.2776      2.00000
      9       4.9270      2.00000
     10       5.1834      2.00000
     11       6.5361     -0.00201
     12       7.7017     -0.00000
     13       8.1804     -0.00000
     14       8.5273     -0.00000
     15       8.9200     -0.00000
     16      10.1067     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0606      2.00000
      2      -3.4928      2.00000
      3      -2.9815      2.00000
      4      -1.5543      2.00000
      5       2.1568      2.00000
      6       3.0128      2.00000
      7       3.5134      2.00000
      8       4.3369      2.00000
      9       4.4915      2.00000
     10       5.0242      2.00000
     11       6.5793     -0.00071
     12       7.6936     -0.00000
     13       8.1798     -0.00000
     14       8.3346     -0.00000
     15       8.4345     -0.00000
     16       9.7608     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3369      2.00000
      2      -4.3369      2.00000
      3      -2.3129      2.00000
      4      -2.3129      2.00000
      5       2.7077      2.00000
      6       2.7077      2.00000
      7       3.6791      2.00000
      8       3.6791      2.00000
      9       4.8481      2.00000
     10       4.8481      2.00000
     11       6.9129     -0.00000
     12       6.9129     -0.00000
     13       8.4073     -0.00000
     14       8.4073     -0.00000
     15       8.9126     -0.00000
     16       8.9126     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0082      2.00000
      2      -4.3663      2.00000
      3      -1.2815      2.00000
      4       0.0429      2.00000
      5       2.8010      2.00000
      6       2.8347      2.00000
      7       3.2745      2.00000
      8       3.9523      2.00000
      9       4.1480      2.00000
     10       5.0122      2.00000
     11       7.2637     -0.00000
     12       7.6403     -0.00000
     13       8.2876     -0.00000
     14       9.2072     -0.00000
     15       9.7048     -0.00000
     16       9.7633     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8967      2.00000
      2      -4.2551      2.00000
      3      -1.6257      2.00000
      4      -0.2020      2.00000
      5       2.7158      2.00000
      6       2.8984      2.00000
      7       3.3907      2.00000
      8       4.1043      2.00000
      9       4.3028      2.00000
     10       5.1794      2.00000
     11       7.0964     -0.00000
     12       7.9331     -0.00000
     13       8.1061     -0.00000
     14       8.5416     -0.00000
     15       9.4403     -0.00000
     16       9.8445     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5648      2.00000
      2      -3.9263      2.00000
      3      -2.4361      2.00000
      4      -0.8816      2.00000
      5       2.7777      2.00000
      6       3.1744      2.00000
      7       3.6934      2.00000
      8       4.3789      2.00000
      9       4.6050      2.00000
     10       5.4997      2.00115
     11       6.4172     -0.01947
     12       7.2810     -0.00000
     13       7.5777     -0.00000
     14       8.5352     -0.00000
     15       9.1127     -0.00000
     16       9.4192     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0221      2.00000
      2      -3.5083      2.00000
      3      -3.2576      2.00000
      4      -1.7671      2.00000
      5       3.1778      2.00000
      6       3.6465      2.00000
      7       4.1095      2.00000
      8       4.5246      2.00000
      9       4.7785      2.00000
     10       5.1157      2.00000
     11       6.3364     -0.05229
     12       6.5022     -0.00419
     13       7.0341     -0.00000
     14       8.2068     -0.00000
     15       8.3664     -0.00000
     16       8.5576     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2906      2.00000
      2      -4.2906      2.00000
      3      -2.6301      2.00000
      4      -2.6301      2.00000
      5       3.7595      2.00000
      6       3.7595      2.00000
      7       4.4600      2.00000
      8       4.4600      2.00000
      9       4.6333      2.00000
     10       4.6333      2.00000
     11       6.3370     -0.05203
     12       6.3370     -0.05203
     13       7.3791     -0.00000
     14       7.3791     -0.00000
     15       8.1619     -0.00000
     16       8.1619     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9161      2.00000
      2      -4.2901      2.00000
      3      -1.6359      2.00000
      4      -0.0741      2.00000
      5       2.6386      2.00000
      6       2.9129      2.00000
      7       3.3893      2.00000
      8       4.2287      2.00000
      9       4.2608      2.00000
     10       5.2464      2.00000
     11       7.0517     -0.00000
     12       7.7981     -0.00000
     13       8.3926     -0.00000
     14       8.5227     -0.00000
     15       9.1999     -0.00000
     16       9.5809     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8056      2.00000
      2      -4.1794      2.00000
      3      -1.8670      2.00000
      4      -0.3061      2.00000
      5       2.4492      2.00000
      6       2.7758      2.00000
      7       3.6038      2.00000
      8       3.9660      2.00000
      9       4.9278      2.00000
     10       5.4364      2.00022
     11       6.8144     -0.00000
     12       7.2276     -0.00000
     13       8.2975     -0.00000
     14       8.8860     -0.00000
     15       9.1505     -0.00000
     16       9.6701     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4774      2.00000
      2      -3.8523      2.00000
      3      -2.5107      2.00000
      4      -0.9197      2.00000
      5       2.2261      2.00000
      6       3.0462      2.00000
      7       3.4752      2.00000
      8       4.5594      2.00000
      9       5.0524      2.00000
     10       5.4685      2.00053
     11       6.3513     -0.04541
     12       6.8034     -0.00000
     13       8.1469     -0.00000
     14       8.5943     -0.00000
     15       8.8044     -0.00000
     16      10.0816     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9428      2.00000
      2      -3.4556      2.00000
      3      -3.2243      2.00000
      4      -1.7442      2.00000
      5       2.4606      2.00000
      6       3.3894      2.00000
      7       3.7630      2.00000
      8       4.2602      2.00000
      9       4.8406      2.00000
     10       5.0808      2.00000
     11       6.4989     -0.00449
     12       6.8079     -0.00000
     13       7.7508     -0.00000
     14       8.0456     -0.00000
     15       8.5349     -0.00000
     16       9.7386     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2285      2.00000
      2      -4.2285      2.00000
      3      -2.5782      2.00000
      4      -2.5782      2.00000
      5       3.0475      2.00000
      6       3.0475      2.00000
      7       4.0823      2.00000
      8       4.0823      2.00000
      9       4.7086      2.00000
     10       4.7086      2.00000
     11       6.8186     -0.00000
     12       6.8186     -0.00000
     13       7.5861     -0.00000
     14       7.5861     -0.00000
     15       8.9671     -0.00000
     16       8.9671     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6455      2.00000
      2      -4.0914      2.00000
      3      -2.3979      2.00000
      4      -0.5132      2.00000
      5       2.6336      2.00000
      6       3.2373      2.00000
      7       3.7451      2.00000
      8       4.4468      2.00000
      9       4.6896      2.00000
     10       5.7058      2.04432
     11       6.5709     -0.00088
     12       7.1531     -0.00000
     13       7.3760     -0.00000
     14       8.3366     -0.00000
     15       8.9555     -0.00000
     16       9.3980     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5384      2.00000
      2      -3.9824      2.00000
      3      -2.4728      2.00000
      4      -0.6447      2.00000
      5       2.3091      2.00000
      6       2.7144      2.00000
      7       3.6417      2.00000
      8       4.7231      2.00000
      9       5.1585      2.00000
     10       5.7009      2.04209
     11       6.2023     -0.00877
     12       6.6292     -0.00019
     13       7.9328     -0.00000
     14       8.7310     -0.00000
     15       9.0575     -0.00000
     16       9.5523     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2219      2.00000
      2      -3.6609      2.00000
      3      -2.7695      2.00000
      4      -1.0627      2.00000
      5       1.6728      2.00000
      6       2.6434      2.00000
      7       3.3511      2.00000
      8       4.1929      2.00000
      9       5.2218      2.00000
     10       5.4610      2.00044
     11       6.5713     -0.00087
     12       6.7045     -0.00002
     13       8.3652     -0.00000
     14       8.9052     -0.00000
     15       9.4369     -0.00000
     16       9.9024     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7144      2.00000
      2      -3.3671      2.00000
      3      -3.1204      2.00000
      4      -1.7167      2.00000
      5       1.5670      2.00000
      6       2.6776      2.00000
      7       3.0154      2.00000
      8       3.7909      2.00000
      9       4.5550      2.00000
     10       5.1301      2.00000
     11       6.9900     -0.00000
     12       7.4403     -0.00000
     13       8.4202     -0.00000
     14       8.9385     -0.00000
     15       9.3857     -0.00000
     16      10.4659     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0598      2.00000
      2      -4.0598      2.00000
      3      -2.4579      2.00000
      4      -2.4579      2.00000
      5       2.0001      2.00000
      6       2.0001      2.00000
      7       3.4178      2.00000
      8       3.4178      2.00000
      9       4.6151      2.00000
     10       4.6151      2.00000
     11       7.5426     -0.00000
     12       7.5426     -0.00000
     13       8.4087     -0.00000
     14       8.4087     -0.00000
     15      10.2066     -0.00000
     16      10.2066     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2436      2.00000
      2      -3.8986      2.00000
      3      -3.1157      2.00000
      4      -1.0631      2.00000
      5       2.8652      2.00000
      6       3.7230      2.00000
      7       4.2833      2.00000
      8       4.6639      2.00000
      9       4.8543      2.00000
     10       6.0495      0.83384
     11       6.2082     -0.02015
     12       6.3751     -0.03477
     13       6.4154     -0.02001
     14       7.8116     -0.00000
     15       8.2257     -0.00000
     16       9.2246     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1426      2.00000
      2      -3.7925      2.00000
      3      -3.1085      2.00000
      4      -1.0940      2.00000
      5       2.5379      2.00000
      6       2.7586      2.00000
      7       3.9730      2.00000
      8       4.5262      2.00000
      9       5.2839      2.00000
     10       5.6037      2.01027
     11       6.1932      0.01125
     12       6.3235     -0.05803
     13       7.5954     -0.00000
     14       8.0720     -0.00000
     15       9.0026     -0.00000
     16       9.4058     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8486      2.00000
      2      -3.4853      2.00000
      3      -3.1426      2.00000
      4      -1.2707      2.00000
      5       1.5526      2.00000
      6       2.2630      2.00000
      7       3.2118      2.00000
      8       3.8378      2.00000
      9       4.8027      2.00000
     10       5.3316      2.00001
     11       6.5967     -0.00046
     12       7.4099     -0.00000
     13       8.8473     -0.00000
     14       9.1343     -0.00000
     15       9.4436     -0.00000
     16       9.7374     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3944      2.00000
      2      -3.4032      2.00000
      3      -2.9600      2.00000
      4      -1.7151      2.00000
      5       1.0982      2.00000
      6       1.8759      2.00000
      7       2.4038      2.00000
      8       3.4923      2.00000
      9       4.3621      2.00000
     10       5.1324      2.00000
     11       7.1157     -0.00000
     12       8.3155     -0.00000
     13       8.7929     -0.00000
     14       9.3473     -0.00000
     15      10.2384     -0.00000
     16      10.3767     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8592      2.00000
      2      -3.8592      2.00000
      3      -2.3423      2.00000
      4      -2.3423      2.00000
      5       1.2752      2.00000
      6       1.2752      2.00000
      7       2.7228      2.00000
      8       2.7228      2.00000
      9       4.7445      2.00000
     10       4.7445      2.00000
     11       7.7745     -0.00000
     12       7.7745     -0.00000
     13       9.1660     -0.00000
     14       9.1660     -0.00000
     15      10.6103     -0.00000
     16      10.6103     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9622      2.00000
      2      -3.9358      2.00000
      3      -3.3749      2.00000
      4      -1.3035      2.00000
      5       3.0594      2.00000
      6       4.0674      2.00000
      7       4.7022      2.00000
      8       4.7177      2.00000
      9       4.9792      2.00000
     10       5.2083      2.00000
     11       5.9756      1.44003
     12       6.1059      0.40413
     13       6.7926     -0.00000
     14       7.3768     -0.00000
     15       7.9279     -0.00000
     16       9.0860     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8667      2.00000
      2      -3.8416      2.00000
      3      -3.3302      2.00000
      4      -1.3037      2.00000
      5       2.6836      2.00000
      6       2.9753      2.00000
      7       4.0011      2.00000
      8       4.3634      2.00000
      9       4.9590      2.00000
     10       5.7002      2.04176
     11       6.1540      0.14145
     12       6.5261     -0.00251
     13       7.1181     -0.00000
     14       8.2254     -0.00000
     15       8.8658     -0.00000
     16       9.1736     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5926      2.00000
      2      -3.6045      2.00000
      3      -3.2039      2.00000
      4      -1.3867      2.00000
      5       1.6561      2.00000
      6       2.1145      2.00000
      7       2.8953      2.00000
      8       4.2120      2.00000
      9       4.4138      2.00000
     10       5.0694      2.00000
     11       6.5717     -0.00086
     12       8.2603     -0.00000
     13       8.3234     -0.00000
     14       9.1440     -0.00000
     15       9.5852     -0.00000
     16       9.8772     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1872      2.00000
      2      -3.5075      2.00000
      3      -2.8734      2.00000
      4      -1.7289      2.00000
      5       1.0115      2.00000
      6       1.5177      2.00000
      7       2.2104      2.00000
      8       3.2605      2.00000
      9       4.5323      2.00000
     10       5.0399      2.00000
     11       7.0885     -0.00000
     12       8.3334     -0.00000
     13       9.1962     -0.00000
     14       9.5589     -0.00000
     15      10.0586     -0.00000
     16      10.4208     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7610      2.00000
      2      -3.7610      2.00000
      3      -2.3034      2.00000
      4      -2.3034      2.00000
      5       1.0155      2.00000
      6       1.0155      2.00000
      7       2.4630      2.00000
      8       2.4630      2.00000
      9       4.8476      2.00000
     10       4.8476      2.00000
     11       7.7175     -0.00000
     12       7.7175     -0.00000
     13       9.3799     -0.00000
     14       9.3799     -0.00000
     15      10.5322     -0.00000
     16      10.5322     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2390      2.00000
      2      -3.8674      2.00000
      3      -3.1914      2.00000
      4      -1.0160      2.00000
      5       2.9709      2.00000
      6       3.7076      2.00000
      7       4.3419      2.00000
      8       4.7279      2.00000
      9       4.8670      2.00000
     10       5.5419      2.00302
     11       6.0694      0.67157
     12       6.2958     -0.06796
     13       6.6739     -0.00005
     14       7.9084     -0.00000
     15       8.3060     -0.00000
     16       9.2998     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1376      2.00000
      2      -3.7621      2.00000
      3      -3.1778      2.00000
      4      -1.0592      2.00000
      5       2.3955      2.00000
      6       3.0970      2.00000
      7       4.0817      2.00000
      8       4.4562      2.00000
      9       4.8664      2.00000
     10       5.5975      2.00918
     11       6.1024      0.42739
     12       6.4388     -0.01377
     13       7.8219     -0.00000
     14       7.9364     -0.00000
     15       8.9701     -0.00000
     16       9.4689     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8426      2.00000
      2      -3.4555      2.00000
      3      -3.1942      2.00000
      4      -1.2723      2.00000
      5       1.5373      2.00000
      6       2.4020      2.00000
      7       3.1141      2.00000
      8       4.0656      2.00000
      9       4.7230      2.00000
     10       5.1139      2.00000
     11       6.4927     -0.00508
     12       7.5715     -0.00000
     13       8.8015     -0.00000
     14       9.0958     -0.00000
     15       9.1969     -0.00000
     16      10.0520     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3873      2.00000
      2      -3.4082      2.00000
      3      -2.9582      2.00000
      4      -1.7410      2.00000
      5       1.1112      2.00000
      6       1.8835      2.00000
      7       2.3906      2.00000
      8       3.5741      2.00000
      9       4.4980      2.00000
     10       5.0293      2.00000
     11       7.0044     -0.00000
     12       7.9638     -0.00000
     13       9.0661     -0.00000
     14       9.5123     -0.00000
     15       9.9809     -0.00000
     16      10.3197     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8539      2.00000
      2      -3.8539      2.00000
      3      -2.3541      2.00000
      4      -2.3541      2.00000
      5       1.2566      2.00000
      6       1.2566      2.00000
      7       2.7675      2.00000
      8       2.7675      2.00000
      9       4.8188      2.00000
     10       4.8188      2.00000
     11       7.5134     -0.00000
     12       7.5134     -0.00000
     13       9.4199     -0.00000
     14       9.4199     -0.00000
     15      10.2558     -0.00000
     16      10.2558     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6401      2.00000
      2      -4.0883      2.00000
      3      -2.4581      2.00000
      4      -0.4522      2.00000
      5       2.7537      2.00000
      6       3.2314      2.00000
      7       3.7793      2.00000
      8       4.4769      2.00000
      9       4.9113      2.00000
     10       5.1541      2.00000
     11       6.4175     -0.01939
     12       7.2380     -0.00000
     13       7.3257     -0.00000
     14       8.1966     -0.00000
     15       9.0941     -0.00000
     16       9.7373     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5328      2.00000
      2      -3.9804      2.00000
      3      -2.5200      2.00000
      4      -0.6129      2.00000
      5       2.2429      2.00000
      6       2.9952      2.00000
      7       3.7829      2.00000
      8       4.5265      2.00000
      9       4.9864      2.00000
     10       5.5374      2.00274
     11       6.1856      0.03089
     12       6.6001     -0.00042
     13       8.0777     -0.00000
     14       8.6712     -0.00000
     15       8.8604     -0.00000
     16       9.8615     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2158      2.00000
      2      -3.6634      2.00000
      3      -2.7842      2.00000
      4      -1.0839      2.00000
      5       1.6754      2.00000
      6       2.7488      2.00000
      7       3.6889      2.00000
      8       3.9690      2.00000
      9       5.0522      2.00000
     10       5.3503      2.00002
     11       6.2675     -0.07050
     12       7.1370     -0.00000
     13       8.3188     -0.00000
     14       8.5601     -0.00000
     15       9.7115     -0.00000
     16       9.8575     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7077      2.00000
      2      -3.3784      2.00000
      3      -3.1107      2.00000
      4      -1.7470      2.00000
      5       1.5530      2.00000
      6       2.7188      2.00000
      7       3.0375      2.00000
      8       3.9313      2.00000
      9       4.6154      2.00000
     10       5.0802      2.00000
     11       6.6405     -0.00014
     12       7.6061     -0.00000
     13       8.2433     -0.00000
     14       9.0970     -0.00000
     15       9.3210     -0.00000
     16      10.2145     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0537      2.00000
      2      -4.0537      2.00000
      3      -2.4720      2.00000
      4      -2.4720      2.00000
      5       1.9653      2.00000
      6       1.9653      2.00000
      7       3.5009      2.00000
      8       3.5009      2.00000
      9       4.7152      2.00000
     10       4.7152      2.00000
     11       7.1855     -0.00000
     12       7.1855     -0.00000
     13       8.6869     -0.00000
     14       8.6869     -0.00000
     15       9.9477     -0.00000
     16       9.9477     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9129      2.00000
      2      -4.2927      2.00000
      3      -1.6784      2.00000
      4      -0.0275      2.00000
      5       2.7239      2.00000
      6       2.9112      2.00000
      7       3.4032      2.00000
      8       4.2391      2.00000
      9       4.4151      2.00000
     10       4.9401      2.00000
     11       6.9416     -0.00000
     12       7.9476     -0.00000
     13       8.0071     -0.00000
     14       8.3596     -0.00000
     15       9.7552     -0.00000
     16       9.7874     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8023      2.00000
      2      -4.1824      2.00000
      3      -1.8918      2.00000
      4      -0.2985      2.00000
      5       2.4128      2.00000
      6       3.0288      2.00000
      7       3.7025      2.00000
      8       3.8114      2.00000
      9       4.8880      2.00000
     10       5.2862      2.00000
     11       6.6811     -0.00004
     12       7.2334     -0.00000
     13       8.1477     -0.00000
     14       9.0090     -0.00000
     15       9.2173     -0.00000
     16       9.8973     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4739      2.00000
      2      -3.8572      2.00000
      3      -2.5115      2.00000
      4      -0.9425      2.00000
      5       2.1766      2.00000
      6       3.3052      2.00000
      7       3.6565      2.00000
      8       4.3072      2.00000
      9       4.9603      2.00000
     10       5.2950      2.00000
     11       6.4161     -0.01980
     12       6.8185     -0.00000
     13       8.3251     -0.00000
     14       8.4849     -0.00000
     15       8.7328     -0.00000
     16      10.0024     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9390      2.00000
      2      -3.4647      2.00000
      3      -3.2160      2.00000
      4      -1.7616      2.00000
      5       2.3805      2.00000
      6       3.6837      2.00000
      7       3.8508      2.00000
      8       4.1020      2.00000
      9       4.8280      2.00000
     10       5.0720      2.00000
     11       6.2416     -0.06048
     12       7.0217     -0.00000
     13       7.6386     -0.00000
     14       8.2417     -0.00000
     15       8.3834     -0.00000
     16       9.5426     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2249      2.00000
      2      -4.2249      2.00000
      3      -2.5868      2.00000
      4      -2.5868      2.00000
      5       2.9911      2.00000
      6       2.9911      2.00000
      7       4.1818      2.00000
      8       4.1818      2.00000
      9       4.8321      2.00000
     10       4.8321      2.00000
     11       6.4904     -0.00533
     12       6.4904     -0.00533
     13       7.8894     -0.00000
     14       7.8894     -0.00000
     15       8.7444     -0.00000
     16       8.7444     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.968 -67.647   0.032  -0.020  -0.000   0.051  -0.033  -0.000
-67.647 116.922  -0.052   0.034   0.000  -0.084   0.054   0.000
  0.032  -0.052   9.220   0.001   0.000  14.683   0.002   0.000
 -0.020   0.034   0.001   9.223  -0.000   0.002  14.688  -0.000
 -0.000   0.000   0.000  -0.000   9.221   0.000  -0.000  14.686
  0.051  -0.084  14.683   0.002   0.000  23.394   0.003   0.000
 -0.033   0.054   0.002  14.688  -0.000   0.003  23.402  -0.000
 -0.000   0.000   0.000  -0.000  14.686   0.000  -0.000  23.399
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.003   0.000  -0.004  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.006
  0.002  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.106   0.066   0.000   0.017  -0.009   0.000   0.000   0.001   0.001  -0.000   0.002
  0.009   0.006   0.049  -0.034   0.000  -0.012   0.010   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.106   0.049   2.656  -0.069   0.000  -0.646   0.012   0.000   0.000  -0.007  -0.038   0.000  -0.008
  0.066  -0.034  -0.069   2.562  -0.000   0.012  -0.645  -0.000   0.000   0.059  -0.124   0.000   0.008
  0.000   0.000   0.000  -0.000   2.708   0.000   0.000  -0.697   0.113   0.000   0.000   0.008   0.000
  0.017  -0.012  -0.646   0.012   0.000   0.188  -0.001   0.000   0.000   0.002   0.008   0.000   0.002
 -0.009   0.010   0.012  -0.645   0.000  -0.001   0.190   0.000   0.000  -0.015   0.030   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.697   0.000   0.000   0.209  -0.028   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.113   0.000   0.000  -0.028   0.017   0.000   0.000   0.003   0.000
  0.001  -0.000  -0.007   0.059   0.000   0.002  -0.015   0.000   0.000   0.008  -0.003   0.000   0.001
  0.001  -0.000  -0.038  -0.124   0.000   0.008   0.030   0.000   0.000  -0.003   0.015  -0.000  -0.002
  0.000  -0.000   0.000   0.000   0.008   0.000   0.000  -0.000   0.003   0.000   0.000   0.007   0.000
  0.002   0.000  -0.008   0.008  -0.000   0.002  -0.001   0.000   0.000   0.001  -0.002   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0344
    STRESS:  cpu time    0.1095: real time    0.1098
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.18399    -7.18399    -7.18399
  Ewald    -175.10133  -199.05010  -242.08682     0.00000    -5.21759    -0.00000
  Hartree    29.05591    21.01312    -7.62189    -0.00000    -1.88344    -0.00000
  E(xc)     -79.77361   -79.88040   -80.10777     0.00000    -0.01117     0.00000
  Local    -162.03176  -132.48235   -60.70663     0.00000     5.80938     0.00000
  n-local   331.05464   331.46124   332.19692     0.36954     0.36313    -0.51149
  augment   -68.35072   -68.83771   -68.91213    -0.00000    -0.26397    -0.00000
  Kinetic   131.98217   135.15501   134.65340     0.77331     1.27169    -0.33352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34869     0.19482     0.23109     0.00000     0.06803     0.00000
  in kB      -4.20877     2.35147     2.78924     0.00000     0.82112     0.00000
  external pressure =        0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.74
      direct lattice vectors                 reciprocal lattice vectors
     4.427704819  0.000000000  0.000000000     0.225850647  0.000000000  0.000000000
     0.000000000  4.556781602 -0.386366262     0.000000000  0.217243940 -0.026055093
     0.000000000  0.781111976  6.512808895     0.000000000  0.012887792  0.151997887

  length of vectors
     4.427704819  4.573132128  6.559482878     0.225850647  0.218800817  0.152543282


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.429E-13 0.827E+01 -.281E+02   0.500E-14 -.126E+02 0.308E+02   0.000E+00 0.441E+01 -.266E+01   0.919E-16 -.139E-02 0.244E-03
   -.430E-13 -.785E+01 -.330E+02   -.801E-14 0.116E+02 0.378E+02   0.173E-17 -.372E+01 -.466E+01   -.161E-14 0.190E-02 -.242E-03
   -.484E-13 0.785E+01 0.330E+02   0.224E-14 -.116E+02 -.378E+02   -.173E-17 0.372E+01 0.466E+01   0.156E-14 -.190E-02 0.242E-03
   -.249E-13 -.827E+01 0.281E+02   0.135E-14 0.126E+02 -.308E+02   0.000E+00 -.441E+01 0.266E+01   -.129E-15 0.139E-02 -.244E-03
 -----------------------------------------------------------------------------------------------
   -.159E-12 0.226E-05 0.203E-04   0.584E-15 0.178E-14 -.711E-14   0.000E+00 -.266E-14 0.000E+00   -.857E-16 0.112E-08 0.203E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32078      3.63424      4.07322         0.000000      0.044265      0.070196
      1.10693      0.98651      4.87914         0.000000      0.084593      0.185246
      3.32078      4.35138      1.24730         0.000000     -0.084593     -0.185246
      1.10693      1.70365      2.05323         0.000000     -0.044265     -0.070196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.12306833 eV

  energy  without entropy=      -16.12616245  energy(sigma->0) =      -16.12409970
 
 d Force = 0.9398651E-03[ 0.264E-03, 0.162E-02]  d Energy = 0.1278225E-02-0.338E-03
 d Force = 0.1886358E+01[ 0.188E+01, 0.189E+01]  d Ewald  = 0.3633075E+01-0.175E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0038
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.8314: real time    4.9142


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0097
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8901: real time    0.8950
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9045: real time    0.9162

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.4653786E-02  (-0.1405996E-01)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.2036362 magnetization 

 Broyden mixing:
  rms(total) = 0.15345E-01    rms(broyden)= 0.15344E-01
  rms(prec ) = 0.29823E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.16421478
  Ewald energy   TEWEN  =      -615.60199398
  -Hartree energ DENC   =       -42.41538211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97525036
  PAW double counting   =      1139.28143629     -923.65731351
  entropy T*S    EENTRO =         0.00227108
  eigenvalues    EBANDS =        17.59994737
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12771644 eV

  energy without entropy =      -16.12998752  energy(sigma->0) =      -16.12847347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0115
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9791: real time    0.9832
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9929: real time    1.0064

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.4474982E-03  (-0.4463692E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.2042023 magnetization 

 Broyden mixing:
  rms(total) = 0.92702E-02    rms(broyden)= 0.92701E-02
  rms(prec ) = 0.17714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7742
  1.7742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.16421478
  Ewald energy   TEWEN  =      -615.60199398
  -Hartree energ DENC   =       -42.50089692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97948918
  PAW double counting   =      1137.76487907     -922.14072626
  entropy T*S    EENTRO =         0.00224798
  eigenvalues    EBANDS =        17.69014158
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12726894 eV

  energy without entropy =      -16.12951692  energy(sigma->0) =      -16.12801827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0138
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9483: real time    0.9529
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9782

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.4007681E-03  (-0.8052260E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.2025801 magnetization 

 Broyden mixing:
  rms(total) = 0.17791E-02    rms(broyden)= 0.17791E-02
  rms(prec ) = 0.30348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6315
  1.0458  2.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.16421478
  Ewald energy   TEWEN  =      -615.60199398
  -Hartree energ DENC   =       -42.60335725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.98645602
  PAW double counting   =      1134.25002889     -918.62543244
  entropy T*S    EENTRO =         0.00220942
  eigenvalues    EBANDS =        17.79956442
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12686817 eV

  energy without entropy =      -16.12907759  energy(sigma->0) =      -16.12760465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9730: real time    0.9737
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9868: real time    0.9966

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.8795643E-06  (-0.8307331E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.2022586 magnetization 

 Broyden mixing:
  rms(total) = 0.12669E-02    rms(broyden)= 0.12669E-02
  rms(prec ) = 0.15934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.2282  1.0023  1.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.16421478
  Ewald energy   TEWEN  =      -615.60199398
  -Hartree energ DENC   =       -42.61579728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.98758983
  PAW double counting   =      1134.20008952     -918.57434139
  entropy T*S    EENTRO =         0.00220458
  eigenvalues    EBANDS =        17.81199056
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12686905 eV

  energy without entropy =      -16.12907363  energy(sigma->0) =      -16.12760391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5944: real time    0.5959
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5989: real time    0.6089

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2143134E-06  (-0.2165745E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.2022586 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.16421478
  Ewald energy   TEWEN  =      -615.60199398
  -Hartree energ DENC   =       -42.61679759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.98764952
  PAW double counting   =      1134.78477545     -919.15822789
  entropy T*S    EENTRO =         0.00220471
  eigenvalues    EBANDS =        17.81225079
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12686927 eV

  energy without entropy =      -16.12907397  energy(sigma->0) =      -16.12760417


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.9082       2 -86.9549       3 -86.9549       4 -86.9082
 
 
 
 E-fermi :   6.0048     XC(G=0):  -9.0637     alpha+bet :-10.7581


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2130      2.00000
      2      -3.8522      2.00000
      3      -1.3420      2.00000
      4      -0.4579      2.00000
      5       1.9547      2.00000
      6       2.5942      2.00000
      7       3.3680      2.00000
      8       4.0961      2.00000
      9       4.6127      2.00000
     10       5.6125      2.01807
     11       7.8804     -0.00000
     12       8.0067     -0.00000
     13       8.6733     -0.00000
     14       8.9681     -0.00000
     15       9.0395     -0.00000
     16       9.3789     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1001      2.00000
      2      -3.7432      2.00000
      3      -1.7155      2.00000
      4      -0.5137      2.00000
      5       1.8551      2.00000
      6       2.7035      2.00000
      7       3.2992      2.00000
      8       4.3521      2.00000
      9       4.7492      2.00000
     10       5.2907      2.00001
     11       7.7525     -0.00000
     12       8.0510     -0.00000
     13       8.7086     -0.00000
     14       8.7262     -0.00000
     15       9.0155     -0.00000
     16       9.4882     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7639      2.00000
      2      -3.4231      2.00000
      3      -2.5706      2.00000
      4      -0.8088      2.00000
      5       1.7248      2.00000
      6       3.0176      2.00000
      7       3.4437      2.00000
      8       4.4134      2.00000
      9       4.9439      2.00000
     10       4.9668      2.00000
     11       7.1238     -0.00000
     12       7.3860     -0.00000
     13       8.6438     -0.00000
     14       8.8352     -0.00000
     15       9.2506     -0.00000
     16       9.5015     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2128      2.00000
      2      -3.5670      2.00000
      3      -2.8809      2.00000
      4      -1.4419      2.00000
      5       1.9526      2.00000
      6       3.2500      2.00000
      7       3.7941      2.00000
      8       3.9117      2.00000
      9       4.9007      2.00000
     10       5.1151      2.00000
     11       6.6421     -0.00006
     12       6.8305     -0.00000
     13       8.4528     -0.00000
     14       8.4961     -0.00000
     15       9.0513     -0.00000
     16       9.1171     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4660      2.00000
      2      -4.4660      2.00000
      3      -2.2008      2.00000
      4      -2.2008      2.00000
      5       2.5477      2.00000
      6       2.5477      2.00000
      7       4.3063      2.00000
      8       4.3063      2.00000
      9       4.5997      2.00000
     10       4.5997      2.00000
     11       6.7835     -0.00000
     12       6.7835     -0.00000
     13       8.0411     -0.00000
     14       8.0411     -0.00000
     15       9.1428     -0.00000
     16       9.1428     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1208      2.00000
      2      -3.7841      2.00000
      3      -1.7530      2.00000
      4      -0.3716      2.00000
      5       1.7865      2.00000
      6       2.7030      2.00000
      7       3.3912      2.00000
      8       4.5457      2.00000
      9       4.6928      2.00000
     10       5.3506      2.00004
     11       7.7732     -0.00000
     12       7.8803     -0.00000
     13       8.2790     -0.00000
     14       8.6796     -0.00000
     15       9.1888     -0.00000
     16       9.4300     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0088      2.00000
      2      -3.6758      2.00000
      3      -1.9799      2.00000
      4      -0.5112      2.00000
      5       1.7475      2.00000
      6       2.4842      2.00000
      7       3.7836      2.00000
      8       4.0426      2.00000
      9       5.0936      2.00000
     10       5.3496      2.00004
     11       6.9291     -0.00000
     12       7.8753     -0.00000
     13       8.7421     -0.00000
     14       8.9878     -0.00000
     15       9.0704     -0.00000
     16       9.5406     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6758      2.00000
      2      -3.3576      2.00000
      3      -2.6422      2.00000
      4      -0.8645      2.00000
      5       1.7894      2.00000
      6       2.2805      2.00000
      7       3.8951      2.00000
      8       4.3657      2.00000
      9       4.5532      2.00000
     10       5.1496      2.00000
     11       6.7103     -0.00001
     12       7.8835     -0.00000
     13       8.3204     -0.00000
     14       8.7408     -0.00000
     15       9.2354     -0.00000
     16      10.0765     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1321      2.00000
      2      -3.5373      2.00000
      3      -2.8314      2.00000
      4      -1.4503      2.00000
      5       1.9796      2.00000
      6       2.5750      2.00000
      7       3.3885      2.00000
      8       4.1868      2.00000
      9       4.4449      2.00000
     10       4.9779      2.00000
     11       6.7947     -0.00000
     12       7.6011     -0.00000
     13       8.2297     -0.00000
     14       8.4514     -0.00000
     15       9.1263     -0.00000
     16       9.9189     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4012      2.00000
      2      -4.4012      2.00000
      3      -2.1676      2.00000
      4      -2.1676      2.00000
      5       2.4936      2.00000
      6       2.4936      2.00000
      7       3.3479      2.00000
      8       3.3479      2.00000
      9       4.8997      2.00000
     10       4.8997      2.00000
     11       6.9538     -0.00000
     12       6.9538     -0.00000
     13       8.5939     -0.00000
     14       8.5939     -0.00000
     15       9.2117     -0.00000
     16       9.2117     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8545      2.00000
      2      -3.6217      2.00000
      3      -2.5038      2.00000
      4      -0.4860      2.00000
      5       1.5939      2.00000
      6       3.0178      2.00000
      7       3.7115      2.00000
      8       4.6244      2.00000
      9       4.8890      2.00000
     10       5.4708      2.00105
     11       6.9870     -0.00000
     12       7.2406     -0.00000
     13       7.8432     -0.00000
     14       8.6831     -0.00000
     15       9.0297     -0.00000
     16       9.6774     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7455      2.00000
      2      -3.5156      2.00000
      3      -2.5752      2.00000
      4      -0.6235      2.00000
      5       1.6831      2.00000
      6       2.3080      2.00000
      7       3.9314      2.00000
      8       4.5661      2.00000
      9       4.6838      2.00000
     10       5.4563      2.00073
     11       6.4817     -0.00382
     12       7.6634     -0.00000
     13       8.1337     -0.00000
     14       8.6933     -0.00000
     15       9.1773     -0.00000
     16       9.8914     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4230      2.00000
      2      -3.2061      2.00000
      3      -2.8777      2.00000
      4      -0.9893      2.00000
      5       1.7435      2.00000
      6       1.9464      2.00000
      7       3.2646      2.00000
      8       3.9872      2.00000
      9       4.4115      2.00000
     10       5.4596      2.00080
     11       6.7704     -0.00000
     12       7.3183     -0.00000
     13       8.4166     -0.00000
     14       9.0682     -0.00000
     15       9.9673     -0.00000
     16      10.2853     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9037      2.00000
      2      -3.4915      2.00000
      3      -2.7079      2.00000
      4      -1.4847      2.00000
      5       1.5809      2.00000
      6       2.3389      2.00000
      7       2.7716      2.00000
      8       3.4923      2.00000
      9       3.7996      2.00000
     10       4.8903      2.00000
     11       7.2434     -0.00000
     12       7.6117     -0.00000
     13       8.4501     -0.00000
     14       9.3917     -0.00000
     15       9.7549     -0.00000
     16      10.8379     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2282      2.00000
      2      -4.2282      2.00000
      3      -2.0960      2.00000
      4      -2.0960      2.00000
      5       1.9238      2.00000
      6       1.9238      2.00000
      7       3.0394      2.00000
      8       3.0394      2.00000
      9       4.0837      2.00000
     10       4.0837      2.00000
     11       7.7232     -0.00000
     12       7.7232     -0.00000
     13       8.6300     -0.00000
     14       8.6300     -0.00000
     15      10.5096     -0.00000
     16      10.5096     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4661      2.00000
      2      -3.6749      2.00000
      3      -2.9593      2.00000
      4      -0.8622      2.00000
      5       1.6975      2.00000
      6       3.4813      2.00000
      7       3.9256      2.00000
      8       4.2973      2.00000
      9       4.9900      2.00000
     10       5.9846      1.16998
     11       6.3678     -0.02772
     12       6.4840     -0.00364
     13       7.7963     -0.00000
     14       8.3427     -0.00000
     15       8.3962     -0.00000
     16       9.9460     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3625      2.00000
      2      -3.5922      2.00000
      3      -2.9385      2.00000
      4      -0.9102      2.00000
      5       1.7966      2.00000
      6       2.4634      2.00000
      7       3.8079      2.00000
      8       4.1139      2.00000
      9       4.7684      2.00000
     10       5.5610      2.00740
     11       6.5599     -0.00062
     12       7.5578     -0.00000
     13       7.6325     -0.00000
     14       8.2744     -0.00000
     15       9.2680     -0.00000
     16       9.9481     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0597      2.00000
      2      -3.4231      2.00000
      3      -2.8738      2.00000
      4      -1.1142      2.00000
      5       1.5465      2.00000
      6       2.0793      2.00000
      7       2.8688      2.00000
      8       3.5527      2.00000
      9       3.9712      2.00000
     10       5.2001      2.00000
     11       7.0130     -0.00000
     12       7.4972     -0.00000
     13       8.6524     -0.00000
     14       9.3535     -0.00000
     15       9.7133     -0.00000
     16      10.6336     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5878      2.00000
      2      -3.5395      2.00000
      3      -2.5787      2.00000
      4      -1.5165      2.00000
      5       1.1573      2.00000
      6       1.9301      2.00000
      7       2.6833      2.00000
      8       2.9645      2.00000
      9       3.6972      2.00000
     10       4.1570      2.00000
     11       6.8688     -0.00000
     12       7.9047     -0.00000
     13       8.9277     -0.00000
     14      10.5315     -0.00000
     15      10.8194     -0.00000
     16      10.9492     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0228      2.00000
      2      -4.0228      2.00000
      3      -2.0510      2.00000
      4      -2.0510      2.00000
      5       1.3279      2.00000
      6       1.3279      2.00000
      7       3.1188      2.00000
      8       3.1188      2.00000
      9       3.3917      2.00000
     10       3.3917      2.00000
     11       7.2185     -0.00000
     12       7.2185     -0.00000
     13      10.0433     -0.00000
     14      10.0433     -0.00000
     15      11.2745     -0.00000
     16      11.2745     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2059      2.00000
      2      -3.9592      2.00000
      3      -2.9266      2.00000
      4      -1.0832      2.00000
      5       1.8321      2.00000
      6       3.6115      2.00000
      7       3.8038      2.00000
      8       4.8469      2.00000
      9       4.8770      2.00000
     10       5.2434      2.00000
     11       6.3128     -0.05166
     12       7.0700     -0.00000
     13       7.3875     -0.00000
     14       8.0719     -0.00000
     15       8.1626     -0.00000
     16      10.0536     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1069      2.00000
      2      -3.8813      2.00000
      3      -2.8831      2.00000
      4      -1.0891      2.00000
      5       1.9140      2.00000
      6       2.6881      2.00000
      7       3.6556      2.00000
      8       3.6586      2.00000
      9       4.8449      2.00000
     10       5.9351      1.55198
     11       6.4654     -0.00534
     12       7.0465     -0.00000
     13       7.6313     -0.00000
     14       8.5240     -0.00000
     15       9.1822     -0.00000
     16       9.8017     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8214      2.00000
      2      -3.6986      2.00000
      3      -2.7660      2.00000
      4      -1.1819      2.00000
      5       1.5685      2.00000
      6       2.0560      2.00000
      7       2.6727      2.00000
      8       3.6390      2.00000
      9       3.7275      2.00000
     10       4.8296      2.00000
     11       7.0260     -0.00000
     12       8.2579     -0.00000
     13       8.4946     -0.00000
     14       8.8012     -0.00000
     15      10.1854     -0.00000
     16      10.5492     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3916      2.00000
      2      -3.6357      2.00000
      3      -2.5220      2.00000
      4      -1.5153      2.00000
      5       1.0228      2.00000
      6       1.6416      2.00000
      7       2.6647      2.00000
      8       3.0363      2.00000
      9       3.6132      2.00000
     10       3.7864      2.00000
     11       6.7272     -0.00000
     12       7.6728     -0.00000
     13       9.9743     -0.00000
     14      10.2235     -0.00000
     15      10.9034     -0.00000
     16      11.3722     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9237      2.00000
      2      -3.9237      2.00000
      3      -2.0480      2.00000
      4      -2.0480      2.00000
      5       1.1270      2.00000
      6       1.1270      2.00000
      7       2.9756      2.00000
      8       2.9756      2.00000
      9       3.3283      2.00000
     10       3.3283      2.00000
     11       6.9756     -0.00000
     12       6.9756     -0.00000
     13      11.0026     -0.00000
     14      11.0026     -0.00000
     15      11.1331     -0.00000
     16      11.1331     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1472      2.00000
      2      -4.0671      2.00000
      3      -1.3269      2.00000
      4      -0.2450      2.00000
      5       2.1999      2.00000
      6       2.6674      2.00000
      7       3.2120      2.00000
      8       4.0291      2.00000
      9       4.4396      2.00000
     10       5.8084      2.04627
     11       7.4754     -0.00000
     12       7.6557     -0.00000
     13       8.2115     -0.00000
     14       9.0808     -0.00000
     15       9.4635     -0.00000
     16       9.5223     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0346      2.00000
      2      -3.9570      2.00000
      3      -1.6858      2.00000
      4      -0.3708      2.00000
      5       2.1025      2.00000
      6       2.7779      2.00000
      7       3.1990      2.00000
      8       4.2492      2.00000
      9       4.5739      2.00000
     10       5.6077      2.01676
     11       7.4590     -0.00000
     12       7.8130     -0.00000
     13       8.0798     -0.00000
     14       8.7172     -0.00000
     15       9.1632     -0.00000
     16       9.7564     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6991      2.00000
      2      -3.6327      2.00000
      3      -2.5229      2.00000
      4      -0.8235      2.00000
      5       2.0396      2.00000
      6       3.0785      2.00000
      7       3.4200      2.00000
      8       4.5869      2.00000
      9       4.8066      2.00000
     10       5.0684      2.00000
     11       7.0922     -0.00000
     12       7.3701     -0.00000
     13       7.8147     -0.00000
     14       8.5822     -0.00000
     15       9.1850     -0.00000
     16       9.6140     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1498      2.00000
      2      -3.5238      2.00000
      3      -3.0669      2.00000
      4      -1.5706      2.00000
      5       2.3336      2.00000
      6       3.4241      2.00000
      7       3.8569      2.00000
      8       4.1728      2.00000
      9       4.8444      2.00000
     10       5.0407      2.00000
     11       6.5462     -0.00087
     12       6.6774     -0.00002
     13       8.0245     -0.00000
     14       8.3100     -0.00000
     15       8.6160     -0.00000
     16       9.0450     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4065      2.00000
      2      -4.4065      2.00000
      3      -2.3774      2.00000
      4      -2.3774      2.00000
      5       2.9331      2.00000
      6       2.9331      2.00000
      7       4.3586      2.00000
      8       4.3586      2.00000
      9       4.6229      2.00000
     10       4.6229      2.00000
     11       6.5316     -0.00125
     12       6.5316     -0.00125
     13       7.9430     -0.00000
     14       7.9430     -0.00000
     15       8.6960     -0.00000
     16       8.6960     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0562      2.00000
      2      -3.9977      2.00000
      3      -1.6823      2.00000
      4      -0.2646      2.00000
      5       1.9761      2.00000
      6       2.7780      2.00000
      7       3.2961      2.00000
      8       4.3995      2.00000
      9       4.5109      2.00000
     10       5.8249      2.02268
     11       7.2200     -0.00000
     12       7.7433     -0.00000
     13       8.4355     -0.00000
     14       8.4955     -0.00000
     15       9.1592     -0.00000
     16       9.3402     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9445      2.00000
      2      -3.8878      2.00000
      3      -1.9236      2.00000
      4      -0.4157      2.00000
      5       1.9722      2.00000
      6       2.4409      2.00000
      7       3.7247      2.00000
      8       3.9201      2.00000
      9       5.1768      2.00000
     10       5.6287      2.02305
     11       7.0243     -0.00000
     12       7.3478     -0.00000
     13       8.4238     -0.00000
     14       8.8279     -0.00000
     15       8.9833     -0.00000
     16       9.7015     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6125      2.00000
      2      -3.5641      2.00000
      3      -2.5944      2.00000
      4      -0.8579      2.00000
      5       2.1099      2.00000
      6       2.1978      2.00000
      7       3.6980      2.00000
      8       4.5123      2.00000
      9       4.9323      2.00000
     10       5.1213      2.00000
     11       6.6643     -0.00003
     12       7.6201     -0.00000
     13       8.1643     -0.00000
     14       8.3250     -0.00000
     15       9.2088     -0.00000
     16      10.2404     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0709      2.00000
      2      -3.4913      2.00000
      3      -3.0185      2.00000
      4      -1.5555      2.00000
      5       2.3100      2.00000
      6       2.5379      2.00000
      7       3.7849      2.00000
      8       4.2224      2.00000
      9       4.3309      2.00000
     10       4.9886      2.00000
     11       6.5790     -0.00038
     12       7.5849     -0.00000
     13       8.0316     -0.00000
     14       8.3147     -0.00000
     15       9.0620     -0.00000
     16       9.8381     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3440      2.00000
      2      -4.3440      2.00000
      3      -2.3331      2.00000
      4      -2.3331      2.00000
      5       2.7429      2.00000
      6       2.7429      2.00000
      7       3.5309      2.00000
      8       3.5309      2.00000
      9       4.7461      2.00000
     10       4.7461      2.00000
     11       6.8537     -0.00000
     12       6.8537     -0.00000
     13       8.5451     -0.00000
     14       8.5451     -0.00000
     15       9.0732     -0.00000
     16       9.0732     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7898      2.00000
      2      -3.8269      2.00000
      3      -2.4300      2.00000
      4      -0.5159      2.00000
      5       1.8247      2.00000
      6       3.0967      2.00000
      7       3.6788      2.00000
      8       4.7021      2.00000
      9       4.8585      2.00000
     10       5.6373      2.02607
     11       7.0365     -0.00000
     12       7.1737     -0.00000
     13       7.3813     -0.00000
     14       8.4577     -0.00000
     15       8.9214     -0.00000
     16       9.7048     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6812      2.00000
      2      -3.7187      2.00000
      3      -2.5111      2.00000
      4      -0.6349      2.00000
      5       1.9222      2.00000
      6       2.2826      2.00000
      7       3.7414      2.00000
      8       4.6518      2.00000
      9       5.1695      2.00000
     10       5.4765      2.00120
     11       6.4415     -0.00846
     12       7.1618     -0.00000
     13       8.0267     -0.00000
     14       8.7344     -0.00000
     15       8.9734     -0.00000
     16       9.8552     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3602      2.00000
      2      -3.3996      2.00000
      3      -2.8324      2.00000
      4      -0.9942      2.00000
      5       1.6443      2.00000
      6       2.2286      2.00000
      7       3.0912      2.00000
      8       4.1545      2.00000
      9       4.7837      2.00000
     10       5.4446      2.00054
     11       6.6236     -0.00011
     12       7.3215     -0.00000
     13       8.4186     -0.00000
     14       8.8175     -0.00000
     15       9.8607     -0.00000
     16      10.1059     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8440      2.00000
      2      -3.4429      2.00000
      3      -2.8897      2.00000
      4      -1.5573      2.00000
      5       1.5362      2.00000
      6       2.4713      2.00000
      7       3.0149      2.00000
      8       3.3463      2.00000
      9       4.1617      2.00000
     10       4.7531      2.00000
     11       7.3047     -0.00000
     12       7.7367     -0.00000
     13       8.6212     -0.00000
     14       9.2904     -0.00000
     15       9.5159     -0.00000
     16      10.3761     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1737      2.00000
      2      -4.1737      2.00000
      3      -2.2398      2.00000
      4      -2.2398      2.00000
      5       1.9376      2.00000
      6       1.9376      2.00000
      7       3.3543      2.00000
      8       3.3543      2.00000
      9       3.9594      2.00000
     10       3.9594      2.00000
     11       7.9285     -0.00000
     12       7.9285     -0.00000
     13       8.6471     -0.00000
     14       8.6471     -0.00000
     15      10.1997     -0.00000
     16      10.1997     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3981      2.00000
      2      -3.7699      2.00000
      3      -3.0111      2.00000
      4      -0.9646      2.00000
      5       1.9854      2.00000
      6       3.5676      2.00000
      7       4.2036      2.00000
      8       4.5276      2.00000
      9       4.8400      2.00000
     10       5.9740      1.25763
     11       6.1824     -0.01846
     12       6.5240     -0.00149
     13       7.3465     -0.00000
     14       8.0180     -0.00000
     15       8.2868     -0.00000
     16      10.1401     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2952      2.00000
      2      -3.6734      2.00000
      3      -3.0032      2.00000
      4      -0.9976      2.00000
      5       2.0532      2.00000
      6       2.4748      2.00000
      7       3.8586      2.00000
      8       4.4240      2.00000
      9       4.8692      2.00000
     10       5.5715      2.00900
     11       6.3871     -0.02105
     12       7.0333     -0.00000
     13       7.7422     -0.00000
     14       8.2794     -0.00000
     15       8.9878     -0.00000
     16      10.1024     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9948      2.00000
      2      -3.4354      2.00000
      3      -3.0010      2.00000
      4      -1.1690      2.00000
      5       1.4886      2.00000
      6       2.1733      2.00000
      7       3.0866      2.00000
      8       3.3996      2.00000
      9       4.4955      2.00000
     10       5.0446      2.00000
     11       7.0185     -0.00000
     12       7.5257     -0.00000
     13       8.9079     -0.00000
     14       9.3286     -0.00000
     15       9.3900     -0.00000
     16      10.1121     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5277      2.00000
      2      -3.4924      2.00000
      3      -2.7403      2.00000
      4      -1.5805      2.00000
      5       1.0786      2.00000
      6       1.8837      2.00000
      7       2.7096      2.00000
      8       3.1429      2.00000
      9       3.8684      2.00000
     10       4.2974      2.00000
     11       7.1930     -0.00000
     12       8.2780     -0.00000
     13       8.9414     -0.00000
     14       9.7027     -0.00000
     15      10.5079     -0.00000
     16      10.7217     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9701      2.00000
      2      -3.9701      2.00000
      3      -2.1677      2.00000
      4      -2.1677      2.00000
      5       1.2833      2.00000
      6       1.2833      2.00000
      7       2.9898      2.00000
      8       2.9898      2.00000
      9       3.7542      2.00000
     10       3.7542      2.00000
     11       7.6542     -0.00000
     12       7.6542     -0.00000
     13       9.6552     -0.00000
     14       9.6552     -0.00000
     15      10.8194     -0.00000
     16      10.8194     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1320      2.00000
      2      -3.9481      2.00000
      3      -3.1255      2.00000
      4      -1.1692      2.00000
      5       2.1874      2.00000
      6       3.8862      2.00000
      7       4.0319      2.00000
      8       4.8091      2.00000
      9       4.9440      2.00000
     10       5.2507      2.00000
     11       6.1714      0.00391
     12       6.6828     -0.00002
     13       7.0180     -0.00000
     14       7.9616     -0.00000
     15       8.0239     -0.00000
     16      10.0022     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0338      2.00000
      2      -3.8653      2.00000
      3      -3.0788      2.00000
      4      -1.1738      2.00000
      5       2.1725      2.00000
      6       2.8157      2.00000
      7       3.6645      2.00000
      8       4.0887      2.00000
      9       4.7119      2.00000
     10       5.8389      1.99446
     11       6.4574     -0.00625
     12       6.7820     -0.00000
     13       7.5317     -0.00000
     14       8.4294     -0.00000
     15       8.9070     -0.00000
     16       9.8848     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7508      2.00000
      2      -3.6674      2.00000
      3      -2.9481      2.00000
      4      -1.2662      2.00000
      5       1.5416      2.00000
      6       2.1375      2.00000
      7       2.9120      2.00000
      8       3.4890      2.00000
      9       4.2594      2.00000
     10       4.6462      2.00000
     11       7.1076     -0.00000
     12       8.1535     -0.00000
     13       8.7026     -0.00000
     14       8.9054     -0.00000
     15       9.5567     -0.00000
     16      10.4024     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3268      2.00000
      2      -3.5922      2.00000
      3      -2.6663      2.00000
      4      -1.6065      2.00000
      5       0.9822      2.00000
      6       1.5620      2.00000
      7       2.5305      2.00000
      8       3.4238      2.00000
      9       3.5529      2.00000
     10       4.1664      2.00000
     11       7.0522     -0.00000
     12       8.0184     -0.00000
     13       9.5399     -0.00000
     14       9.9909     -0.00000
     15      10.3877     -0.00000
     16      10.8603     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8697      2.00000
      2      -3.8697      2.00000
      3      -2.1551      2.00000
      4      -2.1551      2.00000
      5       1.0497      2.00000
      6       1.0497      2.00000
      7       2.7640      2.00000
      8       2.7640      2.00000
      9       3.8342      2.00000
     10       3.8342      2.00000
     11       7.3620     -0.00000
     12       7.3620     -0.00000
     13      10.0936     -0.00000
     14      10.0936     -0.00000
     15      11.0200     -0.00000
     16      11.0200     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3949      2.00000
      2      -3.6952      2.00000
      3      -3.1528      2.00000
      4      -0.8931      2.00000
      5       2.1244      2.00000
      6       3.5496      2.00000
      7       3.9973      2.00000
      8       4.5802      2.00000
      9       4.9469      2.00000
     10       5.9277      1.60209
     11       6.2180     -0.06139
     12       6.3195     -0.04859
     13       7.0707     -0.00000
     14       8.3463     -0.00000
     15       8.4153     -0.00000
     16       9.7260     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2916      2.00000
      2      -3.6012      2.00000
      3      -3.1319      2.00000
      4      -0.9496      2.00000
      5       2.0805      2.00000
      6       2.6665      2.00000
      7       3.8369      2.00000
      8       4.3026      2.00000
      9       4.6699      2.00000
     10       5.5818      2.01083
     11       6.3905     -0.01999
     12       7.0855     -0.00000
     13       7.9606     -0.00000
     14       8.0477     -0.00000
     15       8.8357     -0.00000
     16      10.0141     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9899      2.00000
      2      -3.3872      2.00000
      3      -3.0743      2.00000
      4      -1.1866      2.00000
      5       1.5079      2.00000
      6       2.4620      2.00000
      7       2.9085      2.00000
      8       3.4092      2.00000
      9       4.3924      2.00000
     10       5.0273      2.00000
     11       7.1397     -0.00000
     12       7.4352     -0.00000
     13       8.5671     -0.00000
     14       9.0931     -0.00000
     15       9.5203     -0.00000
     16      10.6145     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5212      2.00000
      2      -3.4950      2.00000
      3      -2.7323      2.00000
      4      -1.6306      2.00000
      5       1.1233      2.00000
      6       1.8711      2.00000
      7       2.6828      2.00000
      8       3.2773      2.00000
      9       3.9684      2.00000
     10       4.2065      2.00000
     11       7.2021     -0.00000
     12       7.8862     -0.00000
     13       8.7811     -0.00000
     14      10.0809     -0.00000
     15      10.4190     -0.00000
     16      10.6774     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9647      2.00000
      2      -3.9647      2.00000
      3      -2.1816      2.00000
      4      -2.1816      2.00000
      5       1.2546      2.00000
      6       1.2546      2.00000
      7       3.0712      2.00000
      8       3.0712      2.00000
      9       3.7950      2.00000
     10       3.7950      2.00000
     11       7.4659     -0.00000
     12       7.4659     -0.00000
     13       9.6324     -0.00000
     14       9.6324     -0.00000
     15      10.7617     -0.00000
     16      10.7617     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7854      2.00000
      2      -3.8018      2.00000
      3      -2.5438      2.00000
      4      -0.4226      2.00000
      5       1.9849      2.00000
      6       3.0879      2.00000
      7       3.6165      2.00000
      8       4.7617      2.00000
      9       4.9367      2.00000
     10       5.3657      2.00006
     11       6.7616     -0.00000
     12       7.1463     -0.00000
     13       7.3642     -0.00000
     14       8.3715     -0.00000
     15       9.1455     -0.00000
     16       9.7447     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6765      2.00000
      2      -3.6952      2.00000
      3      -2.6021      2.00000
      4      -0.5951      2.00000
      5       2.0274      2.00000
      6       2.4112      2.00000
      7       3.8329      2.00000
      8       4.4376      2.00000
      9       4.9953      2.00000
     10       5.4533      2.00068
     11       6.3633     -0.02946
     12       7.1528     -0.00000
     13       8.2736     -0.00000
     14       8.4492     -0.00000
     15       8.7367     -0.00000
     16      10.1688     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3549      2.00000
      2      -3.3828      2.00000
      3      -2.8679      2.00000
      4      -1.0441      2.00000
      5       1.6920      2.00000
      6       2.4779      2.00000
      7       3.1686      2.00000
      8       3.8813      2.00000
      9       4.7784      2.00000
     10       5.3995      2.00016
     11       6.5200     -0.00164
     12       7.6055     -0.00000
     13       8.1251     -0.00000
     14       8.4629     -0.00000
     15       9.8957     -0.00000
     16      10.3362     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8377      2.00000
      2      -3.4467      2.00000
      3      -2.8804      2.00000
      4      -1.6119      2.00000
      5       1.5284      2.00000
      6       2.6565      2.00000
      7       2.9580      2.00000
      8       3.3417      2.00000
      9       4.2848      2.00000
     10       4.7376      2.00000
     11       7.2339     -0.00000
     12       7.6477     -0.00000
     13       8.2615     -0.00000
     14       9.1411     -0.00000
     15       9.4820     -0.00000
     16      10.6161     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1676      2.00000
      2      -4.1676      2.00000
      3      -2.2569      2.00000
      4      -2.2569      2.00000
      5       1.8841      2.00000
      6       1.8841      2.00000
      7       3.5173      2.00000
      8       3.5173      2.00000
      9       3.9824      2.00000
     10       3.9824      2.00000
     11       7.7841     -0.00000
     12       7.7841     -0.00000
     13       8.4404     -0.00000
     14       8.4404     -0.00000
     15      10.1871     -0.00000
     16      10.1871     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0534      2.00000
      2      -3.9945      2.00000
      3      -1.7623      2.00000
      4      -0.1850      2.00000
      5       2.0824      2.00000
      6       2.7749      2.00000
      7       3.2844      2.00000
      8       4.4918      2.00000
      9       4.5329      2.00000
     10       5.5079      2.00248
     11       7.1911     -0.00000
     12       7.7399     -0.00000
     13       8.1904     -0.00000
     14       8.2115     -0.00000
     15       9.6869     -0.00000
     16       9.6982     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9416      2.00000
      2      -3.8856      2.00000
      3      -1.9699      2.00000
      4      -0.4062      2.00000
      5       2.0931      2.00000
      6       2.5106      2.00000
      7       3.7285      2.00000
      8       3.9117      2.00000
      9       5.2027      2.00000
     10       5.3815      2.00010
     11       6.8294     -0.00000
     12       7.4450     -0.00000
     13       8.1112     -0.00000
     14       8.9101     -0.00000
     15       9.2055     -0.00000
     16       9.9084     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6094      2.00000
      2      -3.5658      2.00000
      3      -2.5976      2.00000
      4      -0.9034      2.00000
      5       2.0043      2.00000
      6       2.5329      2.00000
      7       3.8038      2.00000
      8       4.2518      2.00000
      9       4.8829      2.00000
     10       5.1611      2.00000
     11       6.5166     -0.00177
     12       7.6559     -0.00000
     13       8.1494     -0.00000
     14       8.4991     -0.00000
     15       8.8773     -0.00000
     16      10.0857     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0673      2.00000
      2      -3.4943      2.00000
      3      -3.0136      2.00000
      4      -1.5854      2.00000
      5       2.1264      2.00000
      6       2.9903      2.00000
      7       3.4833      2.00000
      8       4.2911      2.00000
      9       4.4681      2.00000
     10       4.9684      2.00000
     11       6.5416     -0.00098
     12       7.6524     -0.00000
     13       8.1459     -0.00000
     14       8.3072     -0.00000
     15       8.3900     -0.00000
     16       9.7248     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3404      2.00000
      2      -4.3404      2.00000
      3      -2.3438      2.00000
      4      -2.3438      2.00000
      5       2.6761      2.00000
      6       2.6761      2.00000
      7       3.6585      2.00000
      8       3.6585      2.00000
      9       4.7918      2.00000
     10       4.7918      2.00000
     11       6.8704     -0.00000
     12       6.8704     -0.00000
     13       8.3760     -0.00000
     14       8.3760     -0.00000
     15       8.8728     -0.00000
     16       8.8728     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0185      2.00000
      2      -4.4010      2.00000
      3      -1.2862      2.00000
      4      -0.0102      2.00000
      5       2.8063      2.00000
      6       2.8149      2.00000
      7       3.2453      2.00000
      8       3.9074      2.00000
      9       4.1457      2.00000
     10       4.9698      2.00000
     11       7.2365     -0.00000
     12       7.6073     -0.00000
     13       8.2708     -0.00000
     14       9.1849     -0.00000
     15       9.6549     -0.00000
     16       9.7226     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9064      2.00000
      2      -4.2893      2.00000
      3      -1.6272      2.00000
      4      -0.2476      2.00000
      5       2.6910      2.00000
      6       2.8902      2.00000
      7       3.3647      2.00000
      8       4.0646      2.00000
      9       4.2775      2.00000
     10       5.1399      2.00000
     11       7.0628     -0.00000
     12       7.9166     -0.00000
     13       8.0896     -0.00000
     14       8.5100     -0.00000
     15       9.4062     -0.00000
     16       9.8075     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5729      2.00000
      2      -3.9588      2.00000
      3      -2.4350      2.00000
      4      -0.9153      2.00000
      5       2.7441      2.00000
      6       3.1478      2.00000
      7       3.6688      2.00000
      8       4.3439      2.00000
      9       4.5555      2.00000
     10       5.4599      2.00080
     11       6.3784     -0.02391
     12       7.2504     -0.00000
     13       7.5545     -0.00000
     14       8.5047     -0.00000
     15       9.0689     -0.00000
     16       9.3846     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0275      2.00000
      2      -3.5210      2.00000
      3      -3.2752      2.00000
      4      -1.7959      2.00000
      5       3.1405      2.00000
      6       3.6128      2.00000
      7       4.0847      2.00000
      8       4.4957      2.00000
      9       4.7250      2.00000
     10       5.0616      2.00000
     11       6.3034     -0.05591
     12       6.4701     -0.00486
     13       6.9904     -0.00000
     14       8.1598     -0.00000
     15       8.3284     -0.00000
     16       8.5148     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2928      2.00000
      2      -4.2928      2.00000
      3      -2.6592      2.00000
      4      -2.6592      2.00000
      5       3.7281      2.00000
      6       3.7281      2.00000
      7       4.4227      2.00000
      8       4.4227      2.00000
      9       4.5878      2.00000
     10       4.5878      2.00000
     11       6.2985     -0.05806
     12       6.2985     -0.05806
     13       7.3340     -0.00000
     14       7.3340     -0.00000
     15       8.1166     -0.00000
     16       8.1166     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9266      2.00000
      2      -4.3272      2.00000
      3      -1.6463      2.00000
      4      -0.1204      2.00000
      5       2.6101      2.00000
      6       2.9265      2.00000
      7       3.3708      2.00000
      8       4.2239      2.00000
      9       4.2294      2.00000
     10       5.1960      2.00000
     11       6.9978     -0.00000
     12       7.7705     -0.00000
     13       8.3758     -0.00000
     14       8.5025     -0.00000
     15       9.1529     -0.00000
     16       9.5446     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8155      2.00000
      2      -4.2160      2.00000
      3      -1.8732      2.00000
      4      -0.3483      2.00000
      5       2.4396      2.00000
      6       2.7515      2.00000
      7       3.5830      2.00000
      8       3.9523      2.00000
      9       4.8904      2.00000
     10       5.3930      2.00013
     11       6.7786     -0.00000
     12       7.1979     -0.00000
     13       8.2766     -0.00000
     14       8.8679     -0.00000
     15       9.1044     -0.00000
     16       9.6307     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4855      2.00000
      2      -3.8871      2.00000
      3      -2.5116      2.00000
      4      -0.9545      2.00000
      5       2.2049      2.00000
      6       3.0213      2.00000
      7       3.4457      2.00000
      8       4.5308      2.00000
      9       5.0106      2.00000
     10       5.4282      2.00035
     11       6.3271     -0.04507
     12       6.7514     -0.00000
     13       8.1269     -0.00000
     14       8.5544     -0.00000
     15       8.7564     -0.00000
     16      10.0439     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9483      2.00000
      2      -3.4662      2.00000
      3      -3.2469      2.00000
      4      -1.7750      2.00000
      5       2.4320      2.00000
      6       3.3681      2.00000
      7       3.7317      2.00000
      8       4.2279      2.00000
      9       4.7929      2.00000
     10       5.0463      2.00000
     11       6.4674     -0.00513
     12       6.7547     -0.00000
     13       7.7054     -0.00000
     14       7.9949     -0.00000
     15       8.4888     -0.00000
     16       9.6851     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2308      2.00000
      2      -4.2308      2.00000
      3      -2.6095      2.00000
      4      -2.6095      2.00000
      5       3.0194      2.00000
      6       3.0194      2.00000
      7       4.0579      2.00000
      8       4.0579      2.00000
      9       4.6621      2.00000
     10       4.6621      2.00000
     11       6.7795     -0.00000
     12       6.7795     -0.00000
     13       7.5318     -0.00000
     14       7.5318     -0.00000
     15       8.9114     -0.00000
     16       8.9114     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6572      2.00000
      2      -4.1334      2.00000
      3      -2.4116      2.00000
      4      -0.5514      2.00000
      5       2.6069      2.00000
      6       3.2487      2.00000
      7       3.7428      2.00000
      8       4.4365      2.00000
      9       4.6681      2.00000
     10       5.6568      2.03367
     11       6.4977     -0.00271
     12       7.1334     -0.00000
     13       7.3677     -0.00000
     14       8.3216     -0.00000
     15       8.9354     -0.00000
     16       9.3492     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5495      2.00000
      2      -4.0237      2.00000
      3      -2.4838      2.00000
      4      -0.6815      2.00000
      5       2.3053      2.00000
      6       2.6940      2.00000
      7       3.6263      2.00000
      8       4.7139      2.00000
      9       5.1287      2.00000
     10       5.6619      2.03585
     11       6.1898     -0.03104
     12       6.5601     -0.00062
     13       7.9233     -0.00000
     14       8.7136     -0.00000
     15       9.0089     -0.00000
     16       9.5172     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2312      2.00000
      2      -3.7004      2.00000
      3      -2.7747      2.00000
      4      -1.0974      2.00000
      5       1.6613      2.00000
      6       2.6231      2.00000
      7       3.3319      2.00000
      8       4.1701      2.00000
      9       5.1790      2.00000
     10       5.4337      2.00041
     11       6.5408     -0.00100
     12       6.6521     -0.00005
     13       8.3364     -0.00000
     14       8.8484     -0.00000
     15       9.3924     -0.00000
     16       9.8740     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7210      2.00000
      2      -3.3708      2.00000
      3      -3.1563      2.00000
      4      -1.7506      2.00000
      5       1.5482      2.00000
      6       2.6589      2.00000
      7       2.9949      2.00000
      8       3.7717      2.00000
      9       4.5143      2.00000
     10       5.1000      2.00000
     11       6.9167     -0.00000
     12       7.4050     -0.00000
     13       8.3543     -0.00000
     14       8.8806     -0.00000
     15       9.3405     -0.00000
     16      10.4312     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0633      2.00000
      2      -4.0633      2.00000
      3      -2.4931      2.00000
      4      -2.4931      2.00000
      5       1.9800      2.00000
      6       1.9800      2.00000
      7       3.3977      2.00000
      8       3.3977      2.00000
      9       4.5804      2.00000
     10       4.5804      2.00000
     11       7.4733     -0.00000
     12       7.4733     -0.00000
     13       8.3573     -0.00000
     14       8.3573     -0.00000
     15      10.1524     -0.00000
     16      10.1524     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2579      2.00000
      2      -3.9462      2.00000
      3      -3.1273      2.00000
      4      -1.0952      2.00000
      5       2.8407      2.00000
      6       3.7305      2.00000
      7       4.2935      2.00000
      8       4.6466      2.00000
      9       4.8292      2.00000
     10       6.0159      0.90618
     11       6.1438      0.08370
     12       6.3425     -0.03811
     13       6.4184     -0.01277
     14       7.8055     -0.00000
     15       8.2176     -0.00000
     16       9.1802     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1562      2.00000
      2      -3.8394      2.00000
      3      -3.1189      2.00000
      4      -1.1261      2.00000
      5       2.5358      2.00000
      6       2.7431      2.00000
      7       3.9546      2.00000
      8       4.5154      2.00000
      9       5.2617      2.00000
     10       5.5824      2.01096
     11       6.1562      0.04344
     12       6.2729     -0.06740
     13       7.5827     -0.00000
     14       8.0666     -0.00000
     15       8.9719     -0.00000
     16       9.3742     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8602      2.00000
      2      -3.5291      2.00000
      3      -3.1511      2.00000
      4      -1.3034      2.00000
      5       1.5465      2.00000
      6       2.2456      2.00000
      7       3.2051      2.00000
      8       3.8151      2.00000
      9       4.7784      2.00000
     10       5.2973      2.00001
     11       6.5072     -0.00220
     12       7.4021     -0.00000
     13       8.8026     -0.00000
     14       9.1231     -0.00000
     15       9.4017     -0.00000
     16       9.7087     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4029      2.00000
      2      -3.4080      2.00000
      3      -3.0020      2.00000
      4      -1.7503      2.00000
      5       1.0857      2.00000
      6       1.8634      2.00000
      7       2.3869      2.00000
      8       3.4811      2.00000
      9       4.3274      2.00000
     10       5.1009      2.00000
     11       7.0296     -0.00000
     12       8.2531     -0.00000
     13       8.7411     -0.00000
     14       9.2978     -0.00000
     15      10.1986     -0.00000
     16      10.3550     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8645      2.00000
      2      -3.8645      2.00000
      3      -2.3813      2.00000
      4      -2.3813      2.00000
      5       1.2617      2.00000
      6       1.2617      2.00000
      7       2.7061      2.00000
      8       2.7061      2.00000
      9       4.7140      2.00000
     10       4.7140      2.00000
     11       7.6944     -0.00000
     12       7.6944     -0.00000
     13       9.1035     -0.00000
     14       9.1035     -0.00000
     15      10.5809     -0.00000
     16      10.5809     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9802      2.00000
      2      -3.9753      2.00000
      3      -3.3926      2.00000
      4      -1.3346      2.00000
      5       3.0335      2.00000
      6       4.0695      2.00000
      7       4.6844      2.00000
      8       4.7066      2.00000
      9       4.9763      2.00000
     10       5.1941      2.00000
     11       5.9845      1.17057
     12       6.0358      0.74089
     13       6.7788     -0.00000
     14       7.3583     -0.00000
     15       7.9227     -0.00000
     16       9.0309     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8838      2.00000
      2      -3.8786      2.00000
      3      -3.3489      2.00000
      4      -1.3348      2.00000
      5       2.6722      2.00000
      6       2.9690      2.00000
      7       3.9848      2.00000
      8       4.3478      2.00000
      9       4.9343      2.00000
     10       5.6791      2.04353
     11       6.0867      0.36743
     12       6.5405     -0.00101
     13       7.0964     -0.00000
     14       8.2239     -0.00000
     15       8.8451     -0.00000
     16       9.1246     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6074      2.00000
      2      -3.6295      2.00000
      3      -3.2310      2.00000
      4      -1.4188      2.00000
      5       1.6496      2.00000
      6       2.1010      2.00000
      7       2.8871      2.00000
      8       4.1874      2.00000
      9       4.3961      2.00000
     10       5.0307      2.00000
     11       6.4945     -0.00290
     12       8.2512     -0.00000
     13       8.2884     -0.00000
     14       9.1112     -0.00000
     15       9.5600     -0.00000
     16       9.8605     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1981      2.00000
      2      -3.5136      2.00000
      3      -2.9153      2.00000
      4      -1.7640      2.00000
      5       1.0004      2.00000
      6       1.5092      2.00000
      7       2.1926      2.00000
      8       3.2480      2.00000
      9       4.4968      2.00000
     10       5.0072      2.00000
     11       7.0119     -0.00000
     12       8.2651     -0.00000
     13       9.1398     -0.00000
     14       9.5214     -0.00000
     15      10.0283     -0.00000
     16      10.4031     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7676      2.00000
      2      -3.7676      2.00000
      3      -2.3429      2.00000
      4      -2.3429      2.00000
      5       1.0047      2.00000
      6       1.0047      2.00000
      7       2.4458      2.00000
      8       2.4458      2.00000
      9       4.8152      2.00000
     10       4.8152      2.00000
     11       7.6437     -0.00000
     12       7.6437     -0.00000
     13       9.3283     -0.00000
     14       9.3283     -0.00000
     15      10.4883     -0.00000
     16      10.4883     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2558      2.00000
      2      -3.9108      2.00000
      3      -3.2014      2.00000
      4      -1.0531      2.00000
      5       2.9400      2.00000
      6       3.7113      2.00000
      7       4.3362      2.00000
      8       4.7153      2.00000
      9       4.8388      2.00000
     10       5.5253      2.00361
     11       6.0575      0.57035
     12       6.3018     -0.05662
     13       6.6338     -0.00008
     14       7.8876     -0.00000
     15       8.2914     -0.00000
     16       9.2256     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1538      2.00000
      2      -3.8048      2.00000
      3      -3.1867      2.00000
      4      -1.0954      2.00000
      5       2.3891      2.00000
      6       3.0773      2.00000
      7       4.0496      2.00000
      8       4.4536      2.00000
      9       4.8501      2.00000
     10       5.5769      2.00994
     11       6.0594      0.55671
     12       6.4308     -0.01028
     13       7.8049     -0.00000
     14       7.9326     -0.00000
     15       8.9225     -0.00000
     16       9.4205     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8566      2.00000
      2      -3.4960      2.00000
      3      -3.2010      2.00000
      4      -1.3068      2.00000
      5       1.5294      2.00000
      6       2.3827      2.00000
      7       3.1068      2.00000
      8       4.0273      2.00000
      9       4.7080      2.00000
     10       5.0747      2.00000
     11       6.4408     -0.00856
     12       7.5535     -0.00000
     13       8.7507     -0.00000
     14       9.0693     -0.00000
     15       9.1705     -0.00000
     16      10.0298     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3977      2.00000
      2      -3.4126      2.00000
      3      -2.9969      2.00000
      4      -1.7753      2.00000
      5       1.0989      2.00000
      6       1.8714      2.00000
      7       2.3693      2.00000
      8       3.5546      2.00000
      9       4.4531      2.00000
     10       4.9986      2.00000
     11       6.9472     -0.00000
     12       7.9034     -0.00000
     13       9.0326     -0.00000
     14       9.4597     -0.00000
     15       9.9527     -0.00000
     16      10.2815     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8603      2.00000
      2      -3.8603      2.00000
      3      -2.3903      2.00000
      4      -2.3903      2.00000
      5       1.2439      2.00000
      6       1.2439      2.00000
      7       2.7442      2.00000
      8       2.7442      2.00000
      9       4.7818      2.00000
     10       4.7818      2.00000
     11       7.4544     -0.00000
     12       7.4544     -0.00000
     13       9.3733     -0.00000
     14       9.3733     -0.00000
     15      10.2117     -0.00000
     16      10.2117     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6538      2.00000
      2      -4.1257      2.00000
      3      -2.4709      2.00000
      4      -0.4957      2.00000
      5       2.7208      2.00000
      6       3.2402      2.00000
      7       3.7602      2.00000
      8       4.4711      2.00000
      9       4.8853      2.00000
     10       5.1345      2.00000
     11       6.3801     -0.02333
     12       7.2330     -0.00000
     13       7.3101     -0.00000
     14       8.1688     -0.00000
     15       9.0647     -0.00000
     16       9.6580     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5459      2.00000
      2      -4.0172      2.00000
      3      -2.5304      2.00000
      4      -0.6533      2.00000
      5       2.2345      2.00000
      6       2.9679      2.00000
      7       3.7593      2.00000
      8       4.5058      2.00000
      9       4.9712      2.00000
     10       5.5096      2.00258
     11       6.1821     -0.01802
     12       6.5596     -0.00062
     13       8.0643     -0.00000
     14       8.6516     -0.00000
     15       8.8146     -0.00000
     16       9.7956     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2271      2.00000
      2      -3.6985      2.00000
      3      -2.7896      2.00000
      4      -1.1190      2.00000
      5       1.6632      2.00000
      6       2.7215      2.00000
      7       3.6493      2.00000
      8       3.9557      2.00000
      9       5.0290      2.00000
     10       5.3003      2.00001
     11       6.2420     -0.07043
     12       7.1134     -0.00000
     13       8.2811     -0.00000
     14       8.5233     -0.00000
     15       9.6708     -0.00000
     16       9.8183     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7160      2.00000
      2      -3.3837      2.00000
      3      -3.1416      2.00000
      4      -1.7791      2.00000
      5       1.5354      2.00000
      6       2.6964      2.00000
      7       3.0106      2.00000
      8       3.9006      2.00000
      9       4.5736      2.00000
     10       5.0420      2.00000
     11       6.5935     -0.00026
     12       7.5637     -0.00000
     13       8.2045     -0.00000
     14       9.0482     -0.00000
     15       9.2792     -0.00000
     16      10.1744     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0585      2.00000
      2      -4.0585      2.00000
      3      -2.5039      2.00000
      4      -2.5039      2.00000
      5       1.9462      2.00000
      6       1.9462      2.00000
      7       3.4700      2.00000
      8       3.4700      2.00000
      9       4.6741      2.00000
     10       4.6741      2.00000
     11       7.1348     -0.00000
     12       7.1348     -0.00000
     13       8.6423     -0.00000
     14       8.6423     -0.00000
     15       9.9037     -0.00000
     16       9.9037     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9244      2.00000
      2      -4.3274      2.00000
      3      -1.6888      2.00000
      4      -0.0757      2.00000
      5       2.6907      2.00000
      6       2.9234      2.00000
      7       3.3731      2.00000
      8       4.2366      2.00000
      9       4.3833      2.00000
     10       4.9045      2.00000
     11       6.9078     -0.00000
     12       7.9195     -0.00000
     13       7.9949     -0.00000
     14       8.3428     -0.00000
     15       9.7180     -0.00000
     16       9.7425     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8132      2.00000
      2      -4.2166      2.00000
      3      -1.8980      2.00000
      4      -0.3414      2.00000
      5       2.3988      2.00000
      6       3.0013      2.00000
      7       3.6807      2.00000
      8       3.7834      2.00000
      9       4.8592      2.00000
     10       5.2539      2.00000
     11       6.6598     -0.00004
     12       7.2123     -0.00000
     13       8.1254     -0.00000
     14       8.9915     -0.00000
     15       9.1757     -0.00000
     16       9.8449     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4830      2.00000
      2      -3.8896      2.00000
      3      -2.5126      2.00000
      4      -0.9768      2.00000
      5       2.1555      2.00000
      6       3.2741      2.00000
      7       3.6157      2.00000
      8       4.2730      2.00000
      9       4.9311      2.00000
     10       5.2546      2.00000
     11       6.3976     -0.01793
     12       6.7798     -0.00000
     13       8.2993     -0.00000
     14       8.4434     -0.00000
     15       8.6958     -0.00000
     16       9.9653     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9454      2.00000
      2      -3.4756      2.00000
      3      -3.2366      2.00000
      4      -1.7911      2.00000
      5       2.3528      2.00000
      6       3.6545      2.00000
      7       3.8188      2.00000
      8       4.0633      2.00000
      9       4.7902      2.00000
     10       5.0207      2.00000
     11       6.2014     -0.04660
     12       6.9887     -0.00000
     13       7.5942     -0.00000
     14       8.1997     -0.00000
     15       8.3434     -0.00000
     16       9.4997     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2280      2.00000
      2      -4.2280      2.00000
      3      -2.6162      2.00000
      4      -2.6162      2.00000
      5       2.9618      2.00000
      6       2.9618      2.00000
      7       4.1562      2.00000
      8       4.1562      2.00000
      9       4.7753      2.00000
     10       4.7753      2.00000
     11       6.4489     -0.00737
     12       6.4489     -0.00737
     13       7.8489     -0.00000
     14       7.8489     -0.00000
     15       8.6987     -0.00000
     16       8.6987     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.978 -67.663   0.032  -0.020  -0.000   0.051  -0.032  -0.000
-67.663 116.949  -0.052   0.033   0.000  -0.084   0.053   0.000
  0.032  -0.052   9.221   0.001   0.000  14.686   0.002   0.000
 -0.020   0.033   0.001   9.224   0.000   0.002  14.691   0.000
 -0.000   0.000   0.000   0.000   9.223   0.000   0.000  14.689
  0.051  -0.084  14.686   0.002   0.000  23.398   0.003   0.000
 -0.032   0.053   0.002  14.691   0.000   0.003  23.406   0.000
 -0.000   0.000   0.000   0.000  14.689   0.000   0.000  23.403
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.004  -0.002  -0.003   0.000  -0.004  -0.004   0.000
  0.000  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.009  -0.107   0.066  -0.000   0.017  -0.010   0.000   0.000   0.001   0.001   0.000   0.002
  0.009   0.006   0.050  -0.033  -0.000  -0.012   0.009  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.107   0.050   2.654  -0.066   0.000  -0.646   0.010   0.000   0.000  -0.006  -0.038   0.000  -0.008
  0.066  -0.033  -0.066   2.545  -0.000   0.010  -0.639   0.000   0.000   0.058  -0.121   0.000   0.008
 -0.000   0.000   0.000   0.000   2.702   0.000   0.000  -0.694   0.114   0.000  -0.000   0.009   0.000
  0.017  -0.012  -0.646   0.010   0.000   0.188  -0.001  -0.000   0.000   0.002   0.008   0.000   0.002
 -0.010   0.009   0.010  -0.639   0.000  -0.001   0.187  -0.000   0.000  -0.014   0.030   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.694   0.000   0.000   0.208  -0.028   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.114   0.000  -0.000  -0.028   0.017   0.000   0.000   0.003   0.000
  0.001  -0.000  -0.006   0.058  -0.000   0.002  -0.014   0.000   0.000   0.008  -0.003  -0.000   0.001
  0.001  -0.000  -0.038  -0.121  -0.000   0.008   0.030   0.000   0.000  -0.003   0.015   0.000  -0.002
  0.000   0.000   0.000   0.000   0.009   0.000   0.000  -0.000   0.003   0.000   0.000   0.007   0.000
  0.002   0.000  -0.008   0.008   0.000   0.002  -0.001   0.000   0.000   0.001  -0.002  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1096: real time    0.1097
    FORCOR:  cpu time    0.0018: real time    0.0018
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.16421    -7.16421    -7.16421
  Ewald    -174.75885  -198.57473  -242.26878     0.00000    -4.96594    -0.00000
  Hartree    29.15689    21.01901    -7.55661    -0.00000    -1.95603    -0.00000
  E(xc)     -79.75417   -79.85445   -80.05047     0.00000    -0.01964    -0.00000
  Local    -162.44756  -132.89289   -60.54045    -0.00000     5.70080    -0.00000
  n-local   331.03992   331.42964   331.88400     0.36779     0.41441    -0.49354
  augment   -68.38102   -68.84873   -68.89184     0.00000    -0.25545     0.00000
  Kinetic   131.95641   135.00942   134.57221     0.76905     1.15536    -0.32186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35261     0.12305    -0.01616     0.00000     0.07351     0.00000
  in kB      -4.24431     1.48119    -0.19456     0.00000     0.88478     0.00000
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      133.11
      direct lattice vectors                 reciprocal lattice vectors
     4.415794434  0.000000000  0.000000000     0.226459817  0.000000000  0.000000000
     0.000000000  4.568164219 -0.401472675     0.000000000  0.216681566 -0.025314361
     0.000000000  0.763052677  6.531448754     0.000000000  0.013318902  0.151549375

  length of vectors
     4.415794434  4.585771979  6.575870453     0.226459817  0.218155261  0.152133514


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.389E-13 0.824E+01 -.278E+02   0.369E-14 -.127E+02 0.305E+02   0.000E+00 0.447E+01 -.264E+01   0.184E-15 0.565E-03 0.738E-03
   -.386E-13 -.817E+01 -.329E+02   -.632E-14 0.120E+02 0.376E+02   0.867E-18 -.379E+01 -.461E+01   -.442E-15 -.778E-03 0.638E-03
   -.544E-13 0.817E+01 0.329E+02   0.936E-15 -.120E+02 -.376E+02   -.867E-18 0.379E+01 0.461E+01   0.442E-15 0.778E-03 -.638E-03
   -.258E-13 -.824E+01 0.278E+02   0.134E-14 0.127E+02 -.305E+02   0.000E+00 -.447E+01 0.264E+01   0.371E-16 -.565E-03 -.738E-03
 -----------------------------------------------------------------------------------------------
   -.158E-12 0.217E-05 0.204E-04   -.347E-15 0.000E+00 -.355E-14   0.000E+00 0.000E+00 0.000E+00   0.220E-15 -.244E-09 -.424E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31185      3.63585      4.07171         0.000000      0.058415      0.045841
      1.10395      0.98128      4.89556         0.000000      0.079708      0.147500
      3.31185      4.34994      1.23442         0.000000     -0.079708     -0.147500
      1.10395      1.69536      2.05826         0.000000     -0.058415     -0.045841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.12686927 eV

  energy  without entropy=      -16.12907397  energy(sigma->0) =      -16.12760417
 
 d Force = 0.2619975E-02[ 0.262E-02, 0.262E-02]  d Energy = 0.3800936E-02-0.118E-02
 d Force = 0.8332792E-01[ 0.863E-01, 0.803E-01]  d Ewald  =-0.6360978E+00 0.719E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003801  1 .order   -0.003839   -0.004335   -0.003343
  (g-gl).g = 0.201E-02      g.g   = 0.735E-02  gl.gl    = 0.534E-02
 g(Force)  = 0.467E-02   g(Stress)= 0.268E-02 ortho     = 0.236E-03
 gamma     =   0.37569
 trial     =   0.58314
 opt step  =   2.33257  (harmonic =   2.54694) maximal distance =0.02955588
 next E    =   -16.132536   (d E  =  -0.00947)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.6408: real time    4.7133


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0070
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8925: real time    0.8939
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9093: real time    0.9126

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1431061E-01  (-0.1253212E+00)
 number of electron      20.0000021 magnetization 
 augmentation part       -3.2058734 magnetization 

 Broyden mixing:
  rms(total) = 0.45007E-01    rms(broyden)= 0.45003E-01
  rms(prec ) = 0.88006E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10694768
  Ewald energy   TEWEN  =      -613.76077635
  -Hartree energ DENC   =       -42.50381988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.01526185
  PAW double counting   =      1135.34187064     -919.71462116
  entropy T*S    EENTRO =         0.00162978
  eigenvalues    EBANDS =        15.81396328
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14117966 eV

  energy without entropy =      -16.14280944  energy(sigma->0) =      -16.14172292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9825: real time    0.9842
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9963: real time    1.0073

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.3945383E-02  (-0.4022778E-02)
 number of electron      20.0000021 magnetization 
 augmentation part       -3.2086779 magnetization 

 Broyden mixing:
  rms(total) = 0.27507E-01    rms(broyden)= 0.27506E-01
  rms(prec ) = 0.52437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6880
  1.6880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10694768
  Ewald energy   TEWEN  =      -613.76077635
  -Hartree energ DENC   =       -42.74934016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02714763
  PAW double counting   =      1132.55979450     -916.93212989
  entropy T*S    EENTRO =         0.00175928
  eigenvalues    EBANDS =        16.07477011
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13723427 eV

  energy without entropy =      -16.13899355  energy(sigma->0) =      -16.13782070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9359: real time    0.9371
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9496: real time    0.9598

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.3486080E-02  (-0.7043813E-03)
 number of electron      20.0000021 magnetization 
 augmentation part       -3.2038489 magnetization 

 Broyden mixing:
  rms(total) = 0.55362E-02    rms(broyden)= 0.55362E-02
  rms(prec ) = 0.97472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6308
  1.0272  2.2344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10694768
  Ewald energy   TEWEN  =      -613.76077635
  -Hartree energ DENC   =       -43.05140044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04643619
  PAW double counting   =      1122.01047960     -906.38199850
  entropy T*S    EENTRO =         0.00187835
  eigenvalues    EBANDS =        16.39866946
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13374819 eV

  energy without entropy =      -16.13562655  energy(sigma->0) =      -16.13437431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9833: real time    0.9847
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0071

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.9212877E-05  (-0.7927153E-04)
 number of electron      20.0000021 magnetization 
 augmentation part       -3.2027915 magnetization 

 Broyden mixing:
  rms(total) = 0.37189E-02    rms(broyden)= 0.37189E-02
  rms(prec ) = 0.47958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4255
  2.2615  1.0074  1.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10694768
  Ewald energy   TEWEN  =      -613.76077635
  -Hartree energ DENC   =       -43.09666063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04985094
  PAW double counting   =      1121.33270601     -905.70082029
  entropy T*S    EENTRO =         0.00189658
  eigenvalues    EBANDS =        16.44391234
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13375741 eV

  energy without entropy =      -16.13565398  energy(sigma->0) =      -16.13438960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0132
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.8111: real time    0.8122
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8157: real time    0.8281

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.4278418E-05  (-0.2434963E-05)
 number of electron      20.0000021 magnetization 
 augmentation part       -3.2027915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10694768
  Ewald energy   TEWEN  =      -613.76077635
  -Hartree energ DENC   =       -43.10032705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04992201
  PAW double counting   =      1122.95546547     -907.32109656
  entropy T*S    EENTRO =         0.00189503
  eigenvalues    EBANDS =        16.44516391
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13376169 eV

  energy without entropy =      -16.13565671  energy(sigma->0) =      -16.13439336


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.9982       2 -87.0384       3 -87.0384       4 -86.9982
 
 
 
 E-fermi :   5.9030     XC(G=0):  -9.0295     alpha+bet :-10.6721


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2439      2.00000
      2      -3.9697      2.00000
      3      -1.3617      2.00000
      4      -0.6025      2.00000
      5       1.9214      2.00000
      6       2.6418      2.00000
      7       3.2416      2.00000
      8       4.0039      2.00000
      9       4.5957      2.00000
     10       5.5062      2.01684
     11       7.8025     -0.00000
     12       7.8300     -0.00000
     13       8.4897     -0.00000
     14       8.8705     -0.00000
     15       8.9426     -0.00000
     16       9.2933     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1293      2.00000
      2      -3.8588      2.00000
      3      -1.7232      2.00000
      4      -0.6512      2.00000
      5       1.8268      2.00000
      6       2.7015      2.00000
      7       3.1834      2.00000
      8       4.2638      2.00000
      9       4.6778      2.00000
     10       5.2026      2.00001
     11       7.6838     -0.00000
     12       7.9307     -0.00000
     13       8.5194     -0.00000
     14       8.5766     -0.00000
     15       8.9435     -0.00000
     16       9.4135     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7880      2.00000
      2      -3.5327      2.00000
      3      -2.5685      2.00000
      4      -0.9240      2.00000
      5       1.6824      2.00000
      6       2.9592      2.00000
      7       3.3337      2.00000
      8       4.3248      2.00000
      9       4.8417      2.00000
     10       4.8422      2.00000
     11       7.0721     -0.00000
     12       7.2986     -0.00000
     13       8.4664     -0.00000
     14       8.6520     -0.00000
     15       9.1440     -0.00000
     16       9.4046     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2291      2.00000
      2      -3.5661      2.00000
      3      -2.9844      2.00000
      4      -1.5398      2.00000
      5       1.8890      2.00000
      6       3.2029      2.00000
      7       3.6672      2.00000
      8       3.8046      2.00000
      9       4.7730      2.00000
     10       4.9890      2.00000
     11       6.5809     -0.00002
     12       6.7021     -0.00000
     13       8.3827     -0.00000
     14       8.3940     -0.00000
     15       8.8532     -0.00000
     16       8.9231     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4727      2.00000
      2      -4.4727      2.00000
      3      -2.2984      2.00000
      4      -2.2984      2.00000
      5       2.4817      2.00000
      6       2.4817      2.00000
      7       4.1812      2.00000
      8       4.1812      2.00000
      9       4.4939      2.00000
     10       4.4939      2.00000
     11       6.6575     -0.00000
     12       6.6575     -0.00000
     13       7.9647     -0.00000
     14       7.9647     -0.00000
     15       8.9487     -0.00000
     16       8.9487     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1538      2.00000
      2      -3.9048      2.00000
      3      -1.7949      2.00000
      4      -0.4927      2.00000
      5       1.7414      2.00000
      6       2.7477      2.00000
      7       3.2854      2.00000
      8       4.4734      2.00000
      9       4.6712      2.00000
     10       5.2283      2.00002
     11       7.7023     -0.00000
     12       7.7557     -0.00000
     13       8.2189     -0.00000
     14       8.5735     -0.00000
     15       9.0252     -0.00000
     16       9.3382     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0401      2.00000
      2      -3.7946      2.00000
      3      -2.0053      2.00000
      4      -0.6294      2.00000
      5       1.7081      2.00000
      6       2.4546      2.00000
      7       3.6988      2.00000
      8       3.9865      2.00000
      9       4.9981      2.00000
     10       5.2664      2.00006
     11       6.8936     -0.00000
     12       7.7397     -0.00000
     13       8.6941     -0.00000
     14       8.8107     -0.00000
     15       8.9675     -0.00000
     16       9.4259     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7020      2.00000
      2      -3.4705      2.00000
      3      -2.6471      2.00000
      4      -0.9730      2.00000
      5       1.7413      2.00000
      6       2.2168      2.00000
      7       3.7908      2.00000
      8       4.3051      2.00000
      9       4.4274      2.00000
     10       5.0676      2.00000
     11       6.6423     -0.00000
     12       7.7459     -0.00000
     13       8.2665     -0.00000
     14       8.6102     -0.00000
     15       9.0563     -0.00000
     16       9.9846     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1503      2.00000
      2      -3.5390      2.00000
      3      -2.9378      2.00000
      4      -1.5483      2.00000
      5       1.9072      2.00000
      6       2.5145      2.00000
      7       3.2992      2.00000
      8       4.1135      2.00000
      9       4.3282      2.00000
     10       4.8449      2.00000
     11       6.6971     -0.00000
     12       7.4815     -0.00000
     13       8.1348     -0.00000
     14       8.3302     -0.00000
     15       8.9385     -0.00000
     16       9.7863     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4100      2.00000
      2      -4.4100      2.00000
      3      -2.2669      2.00000
      4      -2.2669      2.00000
      5       2.4198      2.00000
      6       2.4198      2.00000
      7       3.2709      2.00000
      8       3.2709      2.00000
      9       4.7696      2.00000
     10       4.7696      2.00000
     11       6.8444     -0.00000
     12       6.8444     -0.00000
     13       8.4676     -0.00000
     14       8.4676     -0.00000
     15       9.0597     -0.00000
     16       9.0597     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8938      2.00000
      2      -3.7515      2.00000
      3      -2.5500      2.00000
      4      -0.5901      2.00000
      5       1.5195      2.00000
      6       3.0538      2.00000
      7       3.6686      2.00000
      8       4.4984      2.00000
      9       4.8543      2.00000
     10       5.4118      2.00281
     11       6.9834     -0.00000
     12       7.2207     -0.00000
     13       7.7369     -0.00000
     14       8.6008     -0.00000
     15       8.9633     -0.00000
     16       9.5208     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7830      2.00000
      2      -3.6435      2.00000
      3      -2.6131      2.00000
      4      -0.7212      2.00000
      5       1.6129      2.00000
      6       2.2878      2.00000
      7       3.8701      2.00000
      8       4.5084      2.00000
      9       4.6001      2.00000
     10       5.4148      2.00300
     11       6.4410     -0.00095
     12       7.5696     -0.00000
     13       8.1165     -0.00000
     14       8.6593     -0.00000
     15       9.0345     -0.00000
     16       9.7595     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4551      2.00000
      2      -3.3274      2.00000
      3      -2.8972      2.00000
      4      -1.0815      2.00000
      5       1.6883      2.00000
      6       1.8829      2.00000
      7       3.1803      2.00000
      8       3.9301      2.00000
      9       4.3380      2.00000
     10       5.3596      2.00083
     11       6.7338     -0.00000
     12       7.2034     -0.00000
     13       8.3891     -0.00000
     14       8.9187     -0.00000
     15       9.8883     -0.00000
     16      10.1259     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9276      2.00000
      2      -3.5012      2.00000
      3      -2.8213      2.00000
      4      -1.5799      2.00000
      5       1.5098      2.00000
      6       2.2873      2.00000
      7       2.6925      2.00000
      8       3.3979      2.00000
      9       3.7398      2.00000
     10       4.7917      2.00000
     11       7.1220     -0.00000
     12       7.5105     -0.00000
     13       8.3356     -0.00000
     14       9.2805     -0.00000
     15       9.6109     -0.00000
     16      10.6675     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2428      2.00000
      2      -4.2428      2.00000
      3      -2.1992      2.00000
      4      -2.1992      2.00000
      5       1.8546      2.00000
      6       1.8546      2.00000
      7       2.9741      2.00000
      8       2.9741      2.00000
      9       3.9881      2.00000
     10       3.9881      2.00000
     11       7.5974     -0.00000
     12       7.5974     -0.00000
     13       8.5009     -0.00000
     14       8.5009     -0.00000
     15      10.3589     -0.00000
     16      10.3589     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5161      2.00000
      2      -3.7828      2.00000
      3      -3.0312      2.00000
      4      -0.9497      2.00000
      5       1.5971      2.00000
      6       3.5026      2.00000
      7       3.8164      2.00000
      8       4.2911      2.00000
      9       4.9457      2.00000
     10       6.0041      0.25370
     11       6.3248     -0.01106
     12       6.4849     -0.00031
     13       7.7292     -0.00000
     14       8.2666     -0.00000
     15       8.3709     -0.00000
     16       9.8330     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4105      2.00000
      2      -3.6922      2.00000
      3      -3.0120      2.00000
      4      -0.9953      2.00000
      5       1.6982      2.00000
      6       2.4564      2.00000
      7       3.7232      2.00000
      8       4.0501      2.00000
      9       4.7419      2.00000
     10       5.5552      2.03375
     11       6.5321     -0.00008
     12       7.5039     -0.00000
     13       7.6210     -0.00000
     14       8.2643     -0.00000
     15       9.1559     -0.00000
     16       9.8507     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1016      2.00000
      2      -3.4858      2.00000
      3      -2.9674      2.00000
      4      -1.1964      2.00000
      5       1.5039      2.00000
      6       1.9917      2.00000
      7       2.8190      2.00000
      8       3.5030      2.00000
      9       3.8835      2.00000
     10       5.1402      2.00000
     11       6.9402     -0.00000
     12       7.4758     -0.00000
     13       8.5891     -0.00000
     14       9.3464     -0.00000
     15       9.5996     -0.00000
     16      10.4827     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6203      2.00000
      2      -3.5596      2.00000
      3      -2.6961      2.00000
      4      -1.6062      2.00000
      5       1.0962      2.00000
      6       1.8829      2.00000
      7       2.6005      2.00000
      8       2.8920      2.00000
      9       3.6266      2.00000
     10       4.0922      2.00000
     11       6.7697     -0.00000
     12       7.8185     -0.00000
     13       8.8362     -0.00000
     14      10.3717     -0.00000
     15      10.7240     -0.00000
     16      10.7859     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0449      2.00000
      2      -4.0449      2.00000
      3      -2.1559      2.00000
      4      -2.1559      2.00000
      5       1.2698      2.00000
      6       1.2698      2.00000
      7       3.0418      2.00000
      8       3.0418      2.00000
      9       3.3236      2.00000
     10       3.3236      2.00000
     11       7.1199     -0.00000
     12       7.1199     -0.00000
     13       9.8908     -0.00000
     14       9.8908     -0.00000
     15      11.0894     -0.00000
     16      11.0894     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2655      2.00000
      2      -4.0332      2.00000
      3      -3.0313      2.00000
      4      -1.1607      2.00000
      5       1.7186      2.00000
      6       3.5040      2.00000
      7       3.8119      2.00000
      8       4.8170      2.00000
      9       4.9103      2.00000
     10       5.2509      2.00004
     11       6.3027     -0.01607
     12       7.0059     -0.00000
     13       7.3959     -0.00000
     14       8.0552     -0.00000
     15       8.0697     -0.00000
     16       9.9583     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1642      2.00000
      2      -3.9493      2.00000
      3      -2.9885      2.00000
      4      -1.1666      2.00000
      5       1.8033      2.00000
      6       2.6786      2.00000
      7       3.5537      2.00000
      8       3.6433      2.00000
      9       4.7986      2.00000
     10       5.9133      0.91344
     11       6.4997     -0.00021
     12       7.0608     -0.00000
     13       7.5476     -0.00000
     14       8.5229     -0.00000
     15       9.0880     -0.00000
     16       9.7237     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8717      2.00000
      2      -3.7457      2.00000
      3      -2.8768      2.00000
      4      -1.2614      2.00000
      5       1.5320      2.00000
      6       1.9693      2.00000
      7       2.6284      2.00000
      8       3.5785      2.00000
      9       3.6375      2.00000
     10       4.7927      2.00000
     11       6.9518     -0.00000
     12       8.2820     -0.00000
     13       8.4397     -0.00000
     14       8.7827     -0.00000
     15      10.0095     -0.00000
     16      10.4905     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4307      2.00000
      2      -3.6584      2.00000
      3      -2.6394      2.00000
      4      -1.6036      2.00000
      5       0.9663      2.00000
      6       1.5992      2.00000
      7       2.5684      2.00000
      8       2.9737      2.00000
      9       3.5461      2.00000
     10       3.7283      2.00000
     11       6.6383     -0.00000
     12       7.5973     -0.00000
     13       9.8885     -0.00000
     14      10.1409     -0.00000
     15      10.7467     -0.00000
     16      11.1886     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9497      2.00000
      2      -3.9497      2.00000
      3      -2.1520      2.00000
      4      -2.1520      2.00000
      5       1.0702      2.00000
      6       1.0702      2.00000
      7       2.9090      2.00000
      8       2.9090      2.00000
      9       3.2555      2.00000
     10       3.2555      2.00000
     11       6.8873     -0.00000
     12       6.8873     -0.00000
     13      10.7446     -0.00000
     14      10.7446     -0.00000
     15      11.0659     -0.00000
     16      11.0659     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1786      2.00000
      2      -4.1772      2.00000
      3      -1.3463      2.00000
      4      -0.3976      2.00000
      5       2.1584      2.00000
      6       2.7136      2.00000
      7       3.0967      2.00000
      8       3.9220      2.00000
      9       4.4282      2.00000
     10       5.7109      2.04113
     11       7.2938     -0.00000
     12       7.5477     -0.00000
     13       8.1270     -0.00000
     14       8.9936     -0.00000
     15       9.3570     -0.00000
     16       9.4304     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0642      2.00000
      2      -4.0653      2.00000
      3      -1.6934      2.00000
      4      -0.5105      2.00000
      5       2.0614      2.00000
      6       2.7718      2.00000
      7       3.0960      2.00000
      8       4.1535      2.00000
      9       4.5015      2.00000
     10       5.5181      2.02026
     11       7.2946     -0.00000
     12       7.7462     -0.00000
     13       7.9844     -0.00000
     14       8.5986     -0.00000
     15       9.0886     -0.00000
     16       9.6900     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7236      2.00000
      2      -3.7353      2.00000
      3      -2.5208      2.00000
      4      -0.9329      2.00000
      5       1.9781      2.00000
      6       3.0086      2.00000
      7       3.3294      2.00000
      8       4.4938      2.00000
      9       4.6788      2.00000
     10       4.9580      2.00000
     11       7.0362     -0.00000
     12       7.2717     -0.00000
     13       7.6339     -0.00000
     14       8.4898     -0.00000
     15       9.0761     -0.00000
     16       9.5282     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1663      2.00000
      2      -3.5258      2.00000
      3      -3.1609      2.00000
      4      -1.6622      2.00000
      5       2.2539      2.00000
      6       3.3540      2.00000
      7       3.7611      2.00000
      8       4.0556      2.00000
      9       4.7119      2.00000
     10       4.9097      2.00000
     11       6.4846     -0.00031
     12       6.5530     -0.00004
     13       7.8460     -0.00000
     14       8.2341     -0.00000
     15       8.4774     -0.00000
     16       8.9159     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4134      2.00000
      2      -4.4134      2.00000
      3      -2.4689      2.00000
      4      -2.4689      2.00000
      5       2.8567      2.00000
      6       2.8567      2.00000
      7       4.2294      2.00000
      8       4.2294      2.00000
      9       4.5178      2.00000
     10       4.5179      2.00000
     11       6.4168     -0.00169
     12       6.4168     -0.00169
     13       7.8247     -0.00000
     14       7.8247     -0.00000
     15       8.5474     -0.00000
     16       8.5474     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0877      2.00000
      2      -4.1166      2.00000
      3      -1.7212      2.00000
      4      -0.3905      2.00000
      5       1.9321      2.00000
      6       2.8236      2.00000
      7       3.2132      2.00000
      8       4.3206      2.00000
      9       4.4905      2.00000
     10       5.6874      2.06289
     11       6.9896     -0.00000
     12       7.6571     -0.00000
     13       8.3749     -0.00000
     14       8.4250     -0.00000
     15       9.0762     -0.00000
     16       9.2606     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9743      2.00000
      2      -4.0050      2.00000
      3      -1.9471      2.00000
      4      -0.5363      2.00000
      5       1.9312      2.00000
      6       2.4137      2.00000
      7       3.6612      2.00000
      8       3.8725      2.00000
      9       5.0855      2.00000
     10       5.5095      2.01773
     11       6.9825     -0.00000
     12       7.1217     -0.00000
     13       8.3440     -0.00000
     14       8.7495     -0.00000
     15       8.8841     -0.00000
     16       9.6507     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6372      2.00000
      2      -3.6755      2.00000
      3      -2.5986      2.00000
      4      -0.9640      2.00000
      5       2.0563      2.00000
      6       2.1371      2.00000
      7       3.6242      2.00000
      8       4.4139      2.00000
      9       4.8461      2.00000
     10       5.0115      2.00000
     11       6.5961     -0.00001
     12       7.3931     -0.00000
     13       8.1287     -0.00000
     14       8.1897     -0.00000
     15       9.0759     -0.00000
     16      10.1187     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0876      2.00000
      2      -3.4931      2.00000
      3      -3.1225      2.00000
      4      -1.6515      2.00000
      5       2.2241      2.00000
      6       2.4894      2.00000
      7       3.6922      2.00000
      8       4.1341      2.00000
      9       4.2268      2.00000
     10       4.8863      2.00000
     11       6.5025     -0.00019
     12       7.4659     -0.00000
     13       7.8172     -0.00000
     14       8.1791     -0.00000
     15       8.8880     -0.00000
     16       9.6757     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3514      2.00000
      2      -4.3514      2.00000
      3      -2.4314      2.00000
      4      -2.4314      2.00000
      5       2.6781      2.00000
      6       2.6781      2.00000
      7       3.4291      2.00000
      8       3.4291      2.00000
      9       4.6513      2.00000
     10       4.6513      2.00000
     11       6.7551     -0.00000
     12       6.7551     -0.00000
     13       8.3244     -0.00000
     14       8.3244     -0.00000
     15       8.9245     -0.00000
     16       8.9245     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8256      2.00000
      2      -3.9602      2.00000
      3      -2.4767      2.00000
      4      -0.6135      2.00000
      5       1.7632      2.00000
      6       3.1357      2.00000
      7       3.6493      2.00000
      8       4.6652      2.00000
      9       4.7763      2.00000
     10       5.4902      2.01294
     11       6.9532     -0.00000
     12       7.0254     -0.00000
     13       7.3523     -0.00000
     14       8.4287     -0.00000
     15       8.8760     -0.00000
     16       9.5836     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7152      2.00000
      2      -3.8501      2.00000
      3      -2.5488      2.00000
      4      -0.7300      2.00000
      5       1.8662      2.00000
      6       2.2721      2.00000
      7       3.6967      2.00000
      8       4.6021      2.00000
      9       5.0600      2.00000
     10       5.4031      2.00232
     11       6.4046     -0.00223
     12       6.9703     -0.00000
     13       8.0161     -0.00000
     14       8.6616     -0.00000
     15       8.8898     -0.00000
     16       9.7544     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3890      2.00000
      2      -3.5255      2.00000
      3      -2.8499      2.00000
      4      -1.0886      2.00000
      5       1.6035      2.00000
      6       2.1763      2.00000
      7       3.0289      2.00000
      8       4.0906      2.00000
      9       4.6645      2.00000
     10       5.3793      2.00134
     11       6.6036     -0.00001
     12       7.1050     -0.00000
     13       8.3764     -0.00000
     14       8.6346     -0.00000
     15       9.7180     -0.00000
     16      10.0110     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8647      2.00000
      2      -3.4505      2.00000
      3      -3.0069      2.00000
      4      -1.6562      2.00000
      5       1.4741      2.00000
      6       2.4362      2.00000
      7       2.9332      2.00000
      8       3.2746      2.00000
      9       4.0725      2.00000
     10       4.6931      2.00000
     11       7.1818     -0.00000
     12       7.5513     -0.00000
     13       8.4270     -0.00000
     14       9.1475     -0.00000
     15       9.3400     -0.00000
     16      10.2292     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1855      2.00000
      2      -4.1855      2.00000
      3      -2.3472      2.00000
      4      -2.3472      2.00000
      5       1.8766      2.00000
      6       1.8766      2.00000
      7       3.2874      2.00000
      8       3.2874      2.00000
      9       3.8864      2.00000
     10       3.8864      2.00000
     11       7.7565     -0.00000
     12       7.7565     -0.00000
     13       8.4659     -0.00000
     14       8.4659     -0.00000
     15      10.0163     -0.00000
     16      10.0163     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4434      2.00000
      2      -3.8995      2.00000
      3      -3.0667      2.00000
      4      -1.0462      2.00000
      5       1.9091      2.00000
      6       3.5932      2.00000
      7       4.1387      2.00000
      8       4.4632      2.00000
      9       4.7895      2.00000
     10       5.9445      0.65710
     11       6.1337     -0.06919
     12       6.5231     -0.00011
     13       7.1891     -0.00000
     14       8.0033     -0.00000
     15       8.2756     -0.00000
     16      10.0039     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3385      2.00000
      2      -3.7980      2.00000
      3      -3.0574      2.00000
      4      -1.0792      2.00000
      5       1.9825      2.00000
      6       2.4747      2.00000
      7       3.8069      2.00000
      8       4.3102      2.00000
      9       4.8022      2.00000
     10       5.5764      2.04307
     11       6.3882     -0.00320
     12       6.8994     -0.00000
     13       7.7066     -0.00000
     14       8.2511     -0.00000
     15       8.9134     -0.00000
     16       9.9690     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0321      2.00000
      2      -3.5292      2.00000
      3      -3.0685      2.00000
      4      -1.2537      2.00000
      5       1.4618      2.00000
      6       2.1173      2.00000
      7       3.0195      2.00000
      8       3.3604      2.00000
      9       4.3665      2.00000
     10       5.0109      2.00000
     11       6.9007     -0.00000
     12       7.4745     -0.00000
     13       8.8280     -0.00000
     14       9.1782     -0.00000
     15       9.3369     -0.00000
     16       9.9887     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5560      2.00000
      2      -3.5124      2.00000
      3      -2.8620      2.00000
      4      -1.6767      2.00000
      5       1.0305      2.00000
      6       1.8462      2.00000
      7       2.6491      2.00000
      8       3.0750      2.00000
      9       3.8040      2.00000
     10       4.2227      2.00000
     11       7.0339     -0.00000
     12       8.1402     -0.00000
     13       8.7837     -0.00000
     14       9.5169     -0.00000
     15      10.3662     -0.00000
     16      10.6515     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9890      2.00000
      2      -3.9890      2.00000
      3      -2.2795      2.00000
      4      -2.2795      2.00000
      5       1.2344      2.00000
      6       1.2344      2.00000
      7       2.9381      2.00000
      8       2.9381      2.00000
      9       3.6784      2.00000
     10       3.6784      2.00000
     11       7.4916     -0.00000
     12       7.4916     -0.00000
     13       9.4358     -0.00000
     14       9.4358     -0.00000
     15      10.7048     -0.00000
     16      10.7048     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1909      2.00000
      2      -4.0347      2.00000
      3      -3.2102      2.00000
      4      -1.2539      2.00000
      5       2.0876      2.00000
      6       3.8931      2.00000
      7       3.9132      2.00000
      8       4.7726      2.00000
      9       4.9798      2.00000
     10       5.2466      2.00004
     11       6.1790     -0.06495
     12       6.6066     -0.00001
     13       6.9953     -0.00000
     14       7.8582     -0.00000
     15       8.0159     -0.00000
     16       9.8434     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0903      2.00000
      2      -3.9452      2.00000
      3      -3.1655      2.00000
      4      -1.2582      2.00000
      5       2.0907      2.00000
      6       2.7966      2.00000
      7       3.6213      2.00000
      8       4.0003      2.00000
      9       4.6649      2.00000
     10       5.8131      1.68240
     11       6.4901     -0.00027
     12       6.7474     -0.00000
     13       7.4445     -0.00000
     14       8.4348     -0.00000
     15       8.8110     -0.00000
     16       9.7497     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8002      2.00000
      2      -3.7218      2.00000
      3      -3.0472      2.00000
      4      -1.3520      2.00000
      5       1.5119      2.00000
      6       2.0882      2.00000
      7       2.8429      2.00000
      8       3.4318      2.00000
      9       4.1495      2.00000
     10       4.6157      2.00000
     11       6.9977     -0.00000
     12       8.1330     -0.00000
     13       8.6596     -0.00000
     14       8.8407     -0.00000
     15       9.4267     -0.00000
     16      10.2963     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3647      2.00000
      2      -3.6140      2.00000
      3      -2.7834      2.00000
      4      -1.7000      2.00000
      5       0.9372      2.00000
      6       1.5300      2.00000
      7       2.4614      2.00000
      8       3.3391      2.00000
      9       3.5014      2.00000
     10       4.0783      2.00000
     11       6.9389     -0.00000
     12       7.9105     -0.00000
     13       9.3511     -0.00000
     14       9.8389     -0.00000
     15      10.3408     -0.00000
     16      10.7328     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8942      2.00000
      2      -3.8942      2.00000
      3      -2.2626      2.00000
      4      -2.2626      2.00000
      5       1.0056      2.00000
      6       1.0056      2.00000
      7       2.7053      2.00000
      8       2.7053      2.00000
      9       3.7481      2.00000
     10       3.7481      2.00000
     11       7.2484     -0.00000
     12       7.2484     -0.00000
     13       9.8562     -0.00000
     14       9.8562     -0.00000
     15      10.9315     -0.00000
     16      10.9315     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4489      2.00000
      2      -3.8097      2.00000
      3      -3.1978      2.00000
      4      -0.9998      2.00000
      5       2.0077      2.00000
      6       3.5642      2.00000
      7       3.9687      2.00000
      8       4.5039      2.00000
      9       4.9100      2.00000
     10       5.9613      0.52883
     11       6.1961     -0.05834
     12       6.3372     -0.00886
     13       6.9690     -0.00000
     14       8.2601     -0.00000
     15       8.3706     -0.00000
     16       9.5780     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3435      2.00000
      2      -3.7103      2.00000
      3      -3.1771      2.00000
      4      -1.0518      2.00000
      5       1.9958      2.00000
      6       2.6231      2.00000
      7       3.7864      2.00000
      8       4.2537      2.00000
      9       4.6469      2.00000
     10       5.5489      2.03119
     11       6.3446     -0.00771
     12       7.0497     -0.00000
     13       7.9239     -0.00000
     14       8.0348     -0.00000
     15       8.7320     -0.00000
     16       9.8810     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0354      2.00000
      2      -3.4582      2.00000
      3      -3.1436      2.00000
      4      -1.2792      2.00000
      5       1.4675      2.00000
      6       2.3753      2.00000
      7       2.8472      2.00000
      8       3.3609      2.00000
      9       4.3224      2.00000
     10       4.9515      2.00000
     11       7.0521     -0.00000
     12       7.3823     -0.00000
     13       8.4869     -0.00000
     14       9.0614     -0.00000
     15       9.4613     -0.00000
     16      10.4517     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5565      2.00000
      2      -3.5125      2.00000
      3      -2.8413      2.00000
      4      -1.7221      2.00000
      5       1.0727      2.00000
      6       1.8327      2.00000
      7       2.6021      2.00000
      8       3.1772      2.00000
      9       3.8829      2.00000
     10       4.1332      2.00000
     11       7.1134     -0.00000
     12       7.7911     -0.00000
     13       8.6784     -0.00000
     14       9.9297     -0.00000
     15      10.2437     -0.00000
     16      10.5838     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9879      2.00000
      2      -3.9879      2.00000
      3      -2.2815      2.00000
      4      -2.2815      2.00000
      5       1.2081      2.00000
      6       1.2081      2.00000
      7       2.9860      2.00000
      8       2.9860      2.00000
      9       3.7034      2.00000
     10       3.7034      2.00000
     11       7.3852     -0.00000
     12       7.3852     -0.00000
     13       9.4576     -0.00000
     14       9.4576     -0.00000
     15      10.6018     -0.00000
     16      10.6018     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8284      2.00000
      2      -3.9155      2.00000
      3      -2.5854      2.00000
      4      -0.5470      2.00000
      5       1.8805      2.00000
      6       3.1183      2.00000
      7       3.5771      2.00000
      8       4.7410      2.00000
      9       4.8478      2.00000
     10       5.3089      2.00022
     11       6.7281     -0.00000
     12       7.1353     -0.00000
     13       7.2948     -0.00000
     14       8.2775     -0.00000
     15       9.0545     -0.00000
     16       9.6016     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7177      2.00000
      2      -3.8071      2.00000
      3      -2.6363      2.00000
      4      -0.7079      2.00000
      5       1.9371      2.00000
      6       2.3772      2.00000
      7       3.7826      2.00000
      8       4.4225      2.00000
      9       4.8849      2.00000
     10       5.4208      2.00341
     11       6.3264     -0.01076
     12       7.0752     -0.00000
     13       8.2192     -0.00000
     14       8.3488     -0.00000
     15       8.7012     -0.00000
     16      10.0122     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3904      2.00000
      2      -3.4892      2.00000
      3      -2.8856      2.00000
      4      -1.1416      2.00000
      5       1.6386      2.00000
      6       2.3863      2.00000
      7       3.0783      2.00000
      8       3.8363      2.00000
      9       4.7248      2.00000
     10       5.2692      2.00007
     11       6.4563     -0.00065
     12       7.5233     -0.00000
     13       8.0305     -0.00000
     14       8.4125     -0.00000
     15       9.8273     -0.00000
     16      10.1638     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8645      2.00000
      2      -3.4566      2.00000
      3      -2.9803      2.00000
      4      -1.7033      2.00000
      5       1.4664      2.00000
      6       2.5938      2.00000
      7       2.8722      2.00000
      8       3.2309      2.00000
      9       4.2192      2.00000
     10       4.6098      2.00000
     11       7.1071     -0.00000
     12       7.5716     -0.00000
     13       8.1782     -0.00000
     14       9.0226     -0.00000
     15       9.3485     -0.00000
     16      10.4707     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1842      2.00000
      2      -4.1842      2.00000
      3      -2.3499      2.00000
      4      -2.3499      2.00000
      5       1.8206      2.00000
      6       1.8206      2.00000
      7       3.4331      2.00000
      8       3.4331      2.00000
      9       3.8639      2.00000
     10       3.8639      2.00000
     11       7.6864     -0.00000
     12       7.6864     -0.00000
     13       8.3113     -0.00000
     14       8.3113     -0.00000
     15      10.0495     -0.00000
     16      10.0495     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0886      2.00000
      2      -4.1023      2.00000
      3      -1.8013      2.00000
      4      -0.3203      2.00000
      5       2.0082      2.00000
      6       2.8160      2.00000
      7       3.1852      2.00000
      8       4.4128      2.00000
      9       4.5219      2.00000
     10       5.4143      2.00297
     11       7.0799     -0.00000
     12       7.6884     -0.00000
     13       8.0741     -0.00000
     14       8.1614     -0.00000
     15       9.5622     -0.00000
     16       9.5645     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9751      2.00000
      2      -3.9915      2.00000
      3      -1.9941      2.00000
      4      -0.5306      2.00000
      5       2.0236      2.00000
      6       2.4798      2.00000
      7       3.6486      2.00000
      8       3.8478      2.00000
      9       5.1391      2.00000
     10       5.2832      2.00011
     11       6.8082     -0.00000
     12       7.3279     -0.00000
     13       8.0077     -0.00000
     14       8.8395     -0.00000
     15       9.1011     -0.00000
     16       9.7817     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6376      2.00000
      2      -3.6660      2.00000
      3      -2.6030      2.00000
      4      -1.0089      2.00000
      5       1.9340      2.00000
      6       2.4709      2.00000
      7       3.6782      2.00000
      8       4.1723      2.00000
      9       4.7553      2.00000
     10       5.0955      2.00000
     11       6.4614     -0.00057
     12       7.5210     -0.00000
     13       8.0632     -0.00000
     14       8.4131     -0.00000
     15       8.7548     -0.00000
     16      10.0193     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0873      2.00000
      2      -3.4989      2.00000
      3      -3.1066      2.00000
      4      -1.6759      2.00000
      5       2.0390      2.00000
      6       2.9249      2.00000
      7       3.3961      2.00000
      8       4.1512      2.00000
      9       4.4059      2.00000
     10       4.8040      2.00000
     11       6.4293     -0.00126
     12       7.5320     -0.00000
     13       8.0447     -0.00000
     14       8.2235     -0.00000
     15       8.2672     -0.00000
     16       9.6176     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3506      2.00000
      2      -4.3506      2.00000
      3      -2.4334      2.00000
      4      -2.4334      2.00000
      5       2.5846      2.00000
      6       2.5846      2.00000
      7       3.5988      2.00000
      8       3.5988      2.00000
      9       4.6275      2.00000
     10       4.6275      2.00000
     11       6.7441     -0.00000
     12       6.7441     -0.00000
     13       8.2851     -0.00000
     14       8.2851     -0.00000
     15       8.7564     -0.00000
     16       8.7564     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0500      2.00000
      2      -4.5023      2.00000
      3      -1.3035      2.00000
      4      -0.1682      2.00000
      5       2.7244      2.00000
      6       2.8586      2.00000
      7       3.1617      2.00000
      8       3.7799      2.00000
      9       4.1428      2.00000
     10       4.8480      2.00000
     11       7.1524     -0.00000
     12       7.5144     -0.00000
     13       8.2230     -0.00000
     14       9.1200     -0.00000
     15       9.5111     -0.00000
     16       9.5878     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9362      2.00000
      2      -4.3889      2.00000
      3      -1.6338      2.00000
      4      -0.3836      2.00000
      5       2.6176      2.00000
      6       2.8667      2.00000
      7       3.2911      2.00000
      8       3.9513      2.00000
      9       4.2076      2.00000
     10       5.0265      2.00000
     11       6.9611     -0.00000
     12       7.8712     -0.00000
     13       8.0406     -0.00000
     14       8.4155     -0.00000
     15       9.3060     -0.00000
     16       9.7014     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5974      2.00000
      2      -4.0532      2.00000
      3      -2.4323      2.00000
      4      -1.0146      2.00000
      5       2.6464      2.00000
      6       3.0669      2.00000
      7       3.5980      2.00000
      8       4.2442      2.00000
      9       4.4137      2.00000
     10       5.3441      2.00056
     11       6.2638     -0.02857
     12       7.1593     -0.00000
     13       7.4848     -0.00000
     14       8.4114     -0.00000
     15       8.9462     -0.00000
     16       9.2859     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0439      2.00000
      2      -3.5687      2.00000
      3      -3.3153      2.00000
      4      -1.8794      2.00000
      5       3.0301      2.00000
      6       3.5104      2.00000
      7       4.0132      2.00000
      8       4.4128      2.00000
      9       4.5716      2.00000
     10       4.9025      2.00000
     11       6.2050     -0.05443
     12       6.3773     -0.00404
     13       6.8674     -0.00000
     14       8.0211     -0.00000
     15       8.2185     -0.00000
     16       8.3945     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2992      2.00000
      2      -4.2992      2.00000
      3      -2.7432      2.00000
      4      -2.7432      2.00000
      5       3.6350      2.00000
      6       3.6350      2.00000
      7       4.2968      2.00000
      8       4.2968      2.00000
      9       4.4703      2.00000
     10       4.4703      2.00000
     11       6.1897     -0.06098
     12       6.1897     -0.06098
     13       7.2041     -0.00000
     14       7.2041     -0.00000
     15       7.9864     -0.00000
     16       7.9864     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9584      2.00000
      2      -4.4354      2.00000
      3      -1.6811      2.00000
      4      -0.2551      2.00000
      5       2.5275      2.00000
      6       2.9692      2.00000
      7       3.3163      2.00000
      8       4.1387      2.00000
      9       4.2136      2.00000
     10       5.0505      2.00000
     11       6.8326     -0.00000
     12       7.6922     -0.00000
     13       8.3294     -0.00000
     14       8.4432     -0.00000
     15       9.0191     -0.00000
     16       9.4424     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8455      2.00000
      2      -4.3224      2.00000
      3      -1.8944      2.00000
      4      -0.4714      2.00000
      5       2.4094      2.00000
      6       2.6835      2.00000
      7       3.5263      2.00000
      8       3.9106      2.00000
      9       4.7803      2.00000
     10       5.2677      2.00007
     11       6.6611     -0.00000
     12       7.1189     -0.00000
     13       8.2196     -0.00000
     14       8.8189     -0.00000
     15       8.9729     -0.00000
     16       9.5172     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5103      2.00000
      2      -3.9883      2.00000
      3      -2.5151      2.00000
      4      -1.0553      2.00000
      5       2.1419      2.00000
      6       2.9493      2.00000
      7       3.3626      2.00000
      8       4.4441      2.00000
      9       4.8861      2.00000
     10       5.3115      2.00024
     11       6.2515     -0.03346
     12       6.6058     -0.00001
     13       8.0681     -0.00000
     14       8.4261     -0.00000
     15       8.6269     -0.00000
     16       9.9365     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9649      2.00000
      2      -3.5102      2.00000
      3      -3.2989      2.00000
      4      -1.8638      2.00000
      5       2.3460      2.00000
      6       3.3061      2.00000
      7       3.6416      2.00000
      8       4.1305      2.00000
      9       4.6551      2.00000
     10       4.9468      2.00000
     11       6.3676     -0.00492
     12       6.6090     -0.00001
     13       7.5728     -0.00000
     14       7.8462     -0.00000
     15       8.3535     -0.00000
     16       9.5299     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2378      2.00000
      2      -4.2378      2.00000
      3      -2.6996      2.00000
      4      -2.6996      2.00000
      5       2.9348      2.00000
      6       2.9348      2.00000
      7       3.9859      2.00000
      8       3.9859      2.00000
      9       4.5302      2.00000
     10       4.5302      2.00000
     11       6.6631     -0.00000
     12       6.6631     -0.00000
     13       7.3764     -0.00000
     14       7.3764     -0.00000
     15       8.7493     -0.00000
     16       8.7493     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6930      2.00000
      2      -4.2556      2.00000
      3      -2.4544      2.00000
      4      -0.6606      2.00000
      5       2.5278      2.00000
      6       3.2849      2.00000
      7       3.7336      2.00000
      8       4.4106      2.00000
      9       4.6021      2.00000
     10       5.5181      2.02025
     11       6.2755     -0.02428
     12       7.0811     -0.00000
     13       7.3447     -0.00000
     14       8.2812     -0.00000
     15       8.8805     -0.00000
     16       9.2154     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5834      2.00000
      2      -4.1442      2.00000
      3      -2.5183      2.00000
      4      -0.7869      2.00000
      5       2.2928      2.00000
      6       2.6366      2.00000
      7       3.5842      2.00000
      8       4.6752      2.00000
      9       5.0444      2.00000
     10       5.5489      2.03118
     11       6.1295     -0.06796
     12       6.3878     -0.00323
     13       7.8992     -0.00000
     14       8.6595     -0.00000
     15       8.8737     -0.00000
     16       9.4214     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2597      2.00000
      2      -3.8155      2.00000
      3      -2.7911      2.00000
      4      -1.1965      2.00000
      5       1.6280      2.00000
      6       2.5651      2.00000
      7       3.2764      2.00000
      8       4.1020      2.00000
      9       5.0507      2.00000
     10       5.3538      2.00072
     11       6.3681     -0.00487
     12       6.5841     -0.00002
     13       8.2386     -0.00000
     14       8.6986     -0.00000
     15       9.2586     -0.00000
     16       9.7941     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7411      2.00000
      2      -3.3867      2.00000
      3      -3.2553      2.00000
      4      -1.8477      2.00000
      5       1.4924      2.00000
      6       2.6035      2.00000
      7       2.9368      2.00000
      8       3.7148      2.00000
      9       4.3971      2.00000
     10       5.0125      2.00000
     11       6.7048     -0.00000
     12       7.2958     -0.00000
     13       8.1670     -0.00000
     14       8.7073     -0.00000
     15       9.2020     -0.00000
     16      10.3269     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0739      2.00000
      2      -4.0739      2.00000
      3      -2.5945      2.00000
      4      -2.5945      2.00000
      5       1.9199      2.00000
      6       1.9199      2.00000
      7       3.3403      2.00000
      8       3.3403      2.00000
      9       4.4805      2.00000
     10       4.4805      2.00000
     11       7.2734     -0.00000
     12       7.2734     -0.00000
     13       8.2019     -0.00000
     14       8.2019     -0.00000
     15       9.9904     -0.00000
     16       9.9904     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3018      2.00000
      2      -4.0853      2.00000
      3      -3.1618      2.00000
      4      -1.1868      2.00000
      5       2.7667      2.00000
      6       3.7541      2.00000
      7       4.3182      2.00000
      8       4.6000      2.00000
      9       4.7548      2.00000
     10       5.7984      1.76477
     11       6.0776     -0.01281
     12       6.2522     -0.03320
     13       6.4301     -0.00124
     14       7.7920     -0.00000
     15       8.1981     -0.00000
     16       9.0584     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1980      2.00000
      2      -3.9763      2.00000
      3      -3.1499      2.00000
      4      -1.2175      2.00000
      5       2.5238      2.00000
      6       2.7035      2.00000
      7       3.9012      2.00000
      8       4.4826      2.00000
      9       5.1798      2.00000
     10       5.5301      2.02415
     11       5.9307      0.76798
     12       6.2577     -0.03095
     13       7.5467     -0.00000
     14       8.0500     -0.00000
     15       8.8827     -0.00000
     16       9.2910     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8959      2.00000
      2      -3.6580      2.00000
      3      -3.1746      2.00000
      4      -1.3964      2.00000
      5       1.5291      2.00000
      6       2.1959      2.00000
      7       3.1868      2.00000
      8       3.7458      2.00000
      9       4.7077      2.00000
     10       5.1977      2.00001
     11       6.2502     -0.03400
     12       7.3721     -0.00000
     13       8.6730     -0.00000
     14       9.0896     -0.00000
     15       9.2796     -0.00000
     16       9.6239     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4290      2.00000
      2      -3.4238      2.00000
      3      -3.1221      2.00000
      4      -1.8510      2.00000
      5       1.0487      2.00000
      6       1.8264      2.00000
      7       2.3397      2.00000
      8       3.4500      2.00000
      9       4.2259      2.00000
     10       5.0084      2.00000
     11       6.7830     -0.00000
     12       8.0683     -0.00000
     13       8.5842     -0.00000
     14       9.1540     -0.00000
     15      10.0693     -0.00000
     16      10.2971     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8805      2.00000
      2      -3.8805      2.00000
      3      -2.4935      2.00000
      4      -2.4935      2.00000
      5       1.2219      2.00000
      6       1.2219      2.00000
      7       2.6589      2.00000
      8       2.6589      2.00000
      9       4.6252      2.00000
     10       4.6252      2.00000
     11       7.4652     -0.00000
     12       7.4652     -0.00000
     13       8.9172     -0.00000
     14       8.9172     -0.00000
     15      10.4875     -0.00000
     16      10.4875     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0353      2.00000
      2      -4.0963      2.00000
      3      -3.4380      2.00000
      4      -1.4229      2.00000
      5       2.9535      2.00000
      6       4.0768      2.00000
      7       4.6358      2.00000
      8       4.6497      2.00000
      9       4.9820      2.00000
     10       5.1551      2.00000
     11       5.8351      1.53974
     12       6.0153      0.19605
     13       6.7408     -0.00000
     14       7.3125     -0.00000
     15       7.9114     -0.00000
     16       8.8805     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9365      2.00000
      2      -3.9939      2.00000
      3      -3.3959      2.00000
      4      -1.4235      2.00000
      5       2.6343      2.00000
      6       2.9535      2.00000
      7       3.9303      2.00000
      8       4.3091      2.00000
      9       4.8582      2.00000
     10       5.6211      2.06283
     11       5.8894      1.11462
     12       6.5888     -0.00001
     13       7.0331     -0.00000
     14       8.2244     -0.00000
     15       8.7841     -0.00000
     16       8.9933     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6527      2.00000
      2      -3.7147      2.00000
      3      -3.2969      2.00000
      4      -1.5101      2.00000
      5       1.6307      2.00000
      6       2.0613      2.00000
      7       2.8661      2.00000
      8       4.1012      2.00000
      9       4.3580      2.00000
     10       4.9199      2.00000
     11       6.2713     -0.02577
     12       8.1241     -0.00000
     13       8.2721     -0.00000
     14       9.0174     -0.00000
     15       9.4893     -0.00000
     16       9.8160     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2317      2.00000
      2      -3.5332      2.00000
      3      -3.0347      2.00000
      4      -1.8644      2.00000
      5       0.9677      2.00000
      6       1.4844      2.00000
      7       2.1431      2.00000
      8       3.2131      2.00000
      9       4.3908      2.00000
     10       4.9132      2.00000
     11       6.7913     -0.00000
     12       8.0698     -0.00000
     13       8.9706     -0.00000
     14       9.4083     -0.00000
     15       9.9224     -0.00000
     16      10.3550     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7877      2.00000
      2      -3.7877      2.00000
      3      -2.4567      2.00000
      4      -2.4567      2.00000
      5       0.9732      2.00000
      6       0.9732      2.00000
      7       2.3979      2.00000
      8       2.3979      2.00000
      9       4.7198      2.00000
     10       4.7198      2.00000
     11       7.4325     -0.00000
     12       7.4325     -0.00000
     13       9.1738     -0.00000
     14       9.1738     -0.00000
     15      10.3544     -0.00000
     16      10.3544     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3073      2.00000
      2      -4.0379      2.00000
      3      -3.2307      2.00000
      4      -1.1593      2.00000
      5       2.8451      2.00000
      6       3.7243      2.00000
      7       4.3157      2.00000
      8       4.6815      2.00000
      9       4.7587      2.00000
     10       5.4718      2.00936
     11       6.0249      0.15152
     12       6.3232     -0.01138
     13       6.5206     -0.00011
     14       7.8306     -0.00000
     15       8.2531     -0.00000
     16       9.0209     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2030      2.00000
      2      -3.9301      2.00000
      3      -3.2128      2.00000
      4      -1.1991      2.00000
      5       2.3685      2.00000
      6       3.0201      2.00000
      7       3.9575      2.00000
      8       4.4479      2.00000
      9       4.7966      2.00000
     10       5.5203      2.02092
     11       5.9266      0.80221
     12       6.4171     -0.00168
     13       7.7482     -0.00000
     14       7.9256     -0.00000
     15       8.7832     -0.00000
     16       9.2964     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8991      2.00000
      2      -3.6151      2.00000
      3      -3.2199      2.00000
      4      -1.4055      2.00000
      5       1.5070      2.00000
      6       2.3274      2.00000
      7       3.0867      2.00000
      8       3.9127      2.00000
      9       4.6681      2.00000
     10       4.9626      2.00000
     11       6.2878     -0.02029
     12       7.4879     -0.00000
     13       8.6100     -0.00000
     14       8.9595     -0.00000
     15       9.1200     -0.00000
     16       9.9688     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4296      2.00000
      2      -3.4259      2.00000
      3      -3.1089      2.00000
      4      -1.8739      2.00000
      5       1.0631      2.00000
      6       1.8353      2.00000
      7       2.3105      2.00000
      8       3.4999      2.00000
      9       4.3212      2.00000
     10       4.9112      2.00000
     11       6.7807     -0.00000
     12       7.7278     -0.00000
     13       8.9231     -0.00000
     14       9.3044     -0.00000
     15       9.8584     -0.00000
     16      10.1724     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8797      2.00000
      2      -3.8797      2.00000
      3      -2.4949      2.00000
      4      -2.4949      2.00000
      5       1.2069      2.00000
      6       1.2069      2.00000
      7       2.6785      2.00000
      8       2.6785      2.00000
      9       4.6743      2.00000
     10       4.6743      2.00000
     11       7.2846     -0.00000
     12       7.2846     -0.00000
     13       9.2301     -0.00000
     14       9.2301     -0.00000
     15      10.0764     -0.00000
     16      10.0764     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6956      2.00000
      2      -4.2350      2.00000
      3      -2.5105      2.00000
      4      -0.6219      2.00000
      5       2.6232      2.00000
      6       3.2687      2.00000
      7       3.7014      2.00000
      8       4.4573      2.00000
      9       4.8119      2.00000
     10       5.0836      2.00000
     11       6.2642     -0.02840
     12       7.2207     -0.00000
     13       7.2626     -0.00000
     14       8.0920     -0.00000
     15       8.9827     -0.00000
     16       9.4271     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5857      2.00000
      2      -4.1248      2.00000
      3      -2.5627      2.00000
      4      -0.7705      2.00000
      5       2.2097      2.00000
      6       2.8899      2.00000
      7       3.6940      2.00000
      8       4.4368      2.00000
      9       4.9335      2.00000
     10       5.4274      2.00392
     11       6.1758     -0.06601
     12       6.4415     -0.00094
     13       8.0288     -0.00000
     14       8.5786     -0.00000
     15       8.6875     -0.00000
     16       9.6125     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2      -3.8007      2.00000
      3      -2.8061      2.00000
      4      -1.2208      2.00000
      5       1.6284      2.00000
      6       2.6448      2.00000
      7       3.5343      2.00000
      8       3.9172      2.00000
      9       4.9580      2.00000
     10       5.1582      2.00000
     11       6.1658     -0.06874
     12       7.0418     -0.00000
     13       8.1612     -0.00000
     14       8.4226     -0.00000
     15       9.5395     -0.00000
     16       9.7125     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7410      2.00000
      2      -3.4040      2.00000
      3      -3.2267      2.00000
      4      -1.8719      2.00000
      5       1.4837      2.00000
      6       2.6288      2.00000
      7       2.9362      2.00000
      8       3.8118      2.00000
      9       4.4524      2.00000
     10       4.9345      2.00000
     11       6.4556     -0.00066
     12       7.4354     -0.00000
     13       8.0890     -0.00000
     14       8.9019     -0.00000
     15       9.1525     -0.00000
     16      10.0555     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0729      2.00000
      2      -4.0729      2.00000
      3      -2.5963      2.00000
      4      -2.5963      2.00000
      5       1.8894      2.00000
      6       1.8894      2.00000
      7       3.3821      2.00000
      8       3.3821      2.00000
      9       4.5564      2.00000
     10       4.5564      2.00000
     11       6.9878     -0.00000
     12       6.9878     -0.00000
     13       8.5032     -0.00000
     14       8.5032     -0.00000
     15       9.7742     -0.00000
     16       9.7742     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9592      2.00000
      2      -4.4286      2.00000
      3      -1.7227      2.00000
      4      -0.2178      2.00000
      5       2.5955      2.00000
      6       2.9624      2.00000
      7       3.2841      2.00000
      8       4.2329      2.00000
      9       4.2931      2.00000
     10       4.8048      2.00000
     11       6.8078     -0.00000
     12       7.8390     -0.00000
     13       7.9578     -0.00000
     14       8.2943     -0.00000
     15       9.5757     -0.00000
     16       9.6147     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8462      2.00000
      2      -4.3161      2.00000
      3      -1.9189      2.00000
      4      -0.4678      2.00000
      5       2.3568      2.00000
      6       2.9243      2.00000
      7       3.6170      2.00000
      8       3.7028      2.00000
      9       4.7786      2.00000
     10       5.1618      2.00000
     11       6.5949     -0.00001
     12       7.1523     -0.00000
     13       8.0619     -0.00000
     14       8.9410     -0.00000
     15       9.0561     -0.00000
     16       9.6682     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5107      2.00000
      2      -3.9839      2.00000
      3      -2.5166      2.00000
      4      -1.0775      2.00000
      5       2.0941      2.00000
      6       3.1858      2.00000
      7       3.4989      2.00000
      8       4.1683      2.00000
      9       4.8465      2.00000
     10       5.1381      2.00000
     11       6.3446     -0.00771
     12       6.6681     -0.00000
     13       8.2220     -0.00000
     14       8.3194     -0.00000
     15       8.5862     -0.00000
     16       9.8555     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9647      2.00000
      2      -3.5176      2.00000
      3      -3.2857      2.00000
      4      -1.8765      2.00000
      5       2.2702      2.00000
      6       3.5688      2.00000
      7       3.7253      2.00000
      8       3.9515      2.00000
      9       4.6756      2.00000
     10       4.8778      2.00000
     11       6.0850     -0.02609
     12       6.8929     -0.00000
     13       7.4636     -0.00000
     14       8.0784     -0.00000
     15       8.2216     -0.00000
     16       9.3782     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2372      2.00000
      2      -4.2372      2.00000
      3      -2.7009      2.00000
      4      -2.7009      2.00000
      5       2.8743      2.00000
      6       2.8743      2.00000
      7       4.0840      2.00000
      8       4.0840      2.00000
      9       4.6107      2.00000
     10       4.6107      2.00000
     11       6.3276     -0.01053
     12       6.3276     -0.01053
     13       7.7275     -0.00000
     14       7.7275     -0.00000
     15       8.5693     -0.00000
     16       8.5693     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.005 -67.709   0.032  -0.018  -0.000   0.052  -0.029  -0.000
-67.709 117.030  -0.053   0.030   0.000  -0.085   0.049   0.000
  0.032  -0.053   9.226   0.001  -0.000  14.694   0.002  -0.000
 -0.018   0.030   0.001   9.229  -0.000   0.002  14.698  -0.000
 -0.000   0.000  -0.000  -0.000   9.228  -0.000  -0.000  14.696
  0.052  -0.085  14.694   0.002  -0.000  23.411   0.003  -0.000
 -0.029   0.049   0.002  14.698  -0.000   0.003  23.418  -0.000
 -0.000   0.000  -0.000  -0.000  14.696  -0.000  -0.000  23.415
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.003  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.008  -0.111   0.067   0.000   0.018  -0.011  -0.000   0.000   0.002   0.000   0.000   0.003
  0.008   0.005   0.050  -0.030   0.000  -0.013   0.008   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.111   0.050   2.645  -0.046   0.000  -0.645   0.001   0.000   0.000  -0.003  -0.041   0.000  -0.009
  0.067  -0.030  -0.046   2.488   0.000   0.001  -0.615   0.000   0.000   0.055  -0.114   0.000   0.007
  0.000   0.000   0.000   0.000   2.685   0.000   0.000  -0.686   0.116   0.000   0.000   0.011   0.000
  0.018  -0.013  -0.645   0.001   0.000   0.187   0.003   0.000   0.000   0.001   0.009   0.000   0.003
 -0.011   0.008   0.001  -0.615   0.000   0.003   0.179  -0.000   0.000  -0.013   0.028   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.686  -0.000   0.000   0.205  -0.028  -0.000   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.116   0.000   0.000  -0.028   0.017   0.000  -0.000   0.003   0.000
  0.002   0.000  -0.003   0.055   0.000   0.001  -0.013  -0.000   0.000   0.008  -0.003   0.000   0.001
  0.000  -0.000  -0.041  -0.114   0.000   0.009   0.028   0.000  -0.000  -0.003   0.015  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.011   0.000   0.000  -0.001   0.003   0.000   0.000   0.007   0.000
  0.003   0.000  -0.009   0.007  -0.000   0.003  -0.001  -0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.10695    -7.10695    -7.10695
  Ewald    -173.78321  -197.21129  -242.76660     0.00000    -4.24891    -0.00000
  Hartree    29.44277    20.99662    -7.33019    -0.00000    -2.17220    -0.00000
  E(xc)     -79.70009   -79.77729   -79.88950    -0.00000    -0.03559    -0.00000
  Local    -163.66625  -133.97352   -60.16520     0.00000     5.43324    -0.00000
  n-local   331.01498   331.29184   331.02090     0.36731     0.52294    -0.45553
  augment   -68.46770   -68.85833   -68.84180    -0.00000    -0.22163    -0.00000
  Kinetic   131.82068   134.53242   134.45390     0.76515     0.77454    -0.29913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44576    -0.10651    -0.62543     0.00000     0.05238     0.00000
  in kB      -5.32270    -1.27184    -7.46810     0.00000     0.62547     0.00000
  external pressure =       -4.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      134.18
      direct lattice vectors                 reciprocal lattice vectors
     4.380063278  0.000000000  0.000000000     0.228307204  0.000000000  0.000000000
     0.000000000  4.602312070 -0.446791916     0.000000000  0.215035641 -0.023140249
     0.000000000  0.708874781  6.587368331     0.000000000  0.014584912  0.150236191

  length of vectors
     4.380063278  4.623948465  6.625399987     0.228307204  0.216277132  0.150942481


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.457E-13 0.823E+01 -.271E+02   0.856E-15 -.128E+02 0.297E+02   -.139E-16 0.462E+01 -.258E+01   -.533E-15 0.176E-02 0.303E-02
   -.368E-13 -.916E+01 -.326E+02   -.273E-15 0.132E+02 0.371E+02   -.867E-18 -.397E+01 -.449E+01   0.244E-15 -.227E-02 0.289E-02
   -.524E-13 0.916E+01 0.326E+02   0.161E-14 -.132E+02 -.371E+02   0.867E-18 0.397E+01 0.449E+01   -.507E-15 0.227E-02 -.289E-02
   -.245E-13 -.823E+01 0.271E+02   -.454E-14 0.128E+02 -.297E+02   0.139E-16 -.462E+01 0.258E+01   0.205E-15 -.176E-02 -.303E-02
 -----------------------------------------------------------------------------------------------
   -.159E-12 0.192E-05 0.207E-04   -.235E-14 0.178E-14 0.000E+00   0.000E+00 0.888E-15 0.000E+00   -.592E-15 -.187E-08 -.250E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28505      3.64090      4.06695         0.000000      0.098944     -0.009682
      1.09502      0.96562      4.94469         0.000000      0.062557      0.054113
      3.28505      4.34557      1.19588         0.000000     -0.062557     -0.054113
      1.09502      1.67029      2.07363         0.000000     -0.098944      0.009682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.13376169 eV

  energy  without entropy=      -16.13565671  energy(sigma->0) =      -16.13439336
 
 d Force = 0.7757604E-02[ 0.768E-02, 0.783E-02]  d Energy = 0.6892419E-02 0.865E-03
 d Force = 0.2679970E+00[ 0.295E+00, 0.241E+00]  d Ewald  =-0.1841218E+01 0.211E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0038


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0168: real time    0.0168
     LOOP+:  cpu time    4.8641: real time    4.9221


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0083
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9321: real time    0.9344
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9474: real time    0.9550

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.2164195E-01  (-0.4852791E+00)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2077848 magnetization 

 Broyden mixing:
  rms(total) = 0.88912E-01    rms(broyden)= 0.88905E-01
  rms(prec ) = 0.17609E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -42.76316794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.10696345
  PAW double counting   =      1124.40801156     -908.77163651
  entropy T*S    EENTRO =         0.00413156
  eigenvalues    EBANDS =        12.66566764
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15539935 eV

  energy without entropy =      -16.15953091  energy(sigma->0) =      -16.15677654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9659: real time    0.9673
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9797: real time    0.9911

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) : 0.1765495E-01  (-0.1611137E-01)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2161165 magnetization 

 Broyden mixing:
  rms(total) = 0.55007E-01    rms(broyden)= 0.55006E-01
  rms(prec ) = 0.10493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5397
  1.5397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.24458055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.12811164
  PAW double counting   =      1123.40247633     -907.76550409
  entropy T*S    EENTRO =         0.00385946
  eigenvalues    EBANDS =        13.18555829
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13774441 eV

  energy without entropy =      -16.14160387  energy(sigma->0) =      -16.13903090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9489: real time    0.9502
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9626: real time    0.9734

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.1438871E-01  (-0.2814650E-02)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2067453 magnetization 

 Broyden mixing:
  rms(total) = 0.12244E-01    rms(broyden)= 0.12243E-01
  rms(prec ) = 0.22219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6326
  1.0192  2.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.84001041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.16159336
  PAW double counting   =      1102.71671510     -887.08026724
  entropy T*S    EENTRO =         0.00369453
  eigenvalues    EBANDS =        13.82954789
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12335570 eV

  energy without entropy =      -16.12705023  energy(sigma->0) =      -16.12458721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9654: real time    0.9667
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9823: real time    0.9893

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.7476045E-04  (-0.3624713E-03)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2042901 magnetization 

 Broyden mixing:
  rms(total) = 0.72325E-02    rms(broyden)= 0.72325E-02
  rms(prec ) = 0.95859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  2.2814  1.0155  1.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.95863324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.16871709
  PAW double counting   =      1099.73795999     -884.09496792
  entropy T*S    EENTRO =         0.00365758
  eigenvalues    EBANDS =        13.94886195
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12328094 eV

  energy without entropy =      -16.12693852  energy(sigma->0) =      -16.12450013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9259: real time    0.9271
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9398: real time    0.9515

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.1994979E-04  (-0.1266921E-04)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2044406 magnetization 

 Broyden mixing:
  rms(total) = 0.39211E-02    rms(broyden)= 0.39211E-02
  rms(prec ) = 0.49699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6873
  2.5863  1.0127  1.3278  1.8225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.96495465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.16872901
  PAW double counting   =      1102.65830753     -887.01014754
  entropy T*S    EENTRO =         0.00365876
  eigenvalues    EBANDS =        13.95000622
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12330089 eV

  energy without entropy =      -16.12695966  energy(sigma->0) =      -16.12452048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9073: real time    0.9092
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9214: real time    0.9335

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.2184779E-04  (-0.4084056E-05)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2042536 magnetization 

 Broyden mixing:
  rms(total) = 0.79265E-03    rms(broyden)= 0.79264E-03
  rms(prec ) = 0.11621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6631
  2.6558  2.2596  1.0631  1.1687  1.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.98046206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.16858761
  PAW double counting   =      1105.09355138     -889.44154837
  entropy T*S    EENTRO =         0.00365693
  eigenvalues    EBANDS =        13.96150919
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12332274 eV

  energy without entropy =      -16.12697967  energy(sigma->0) =      -16.12454171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5920: real time    0.5931
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5967: real time    0.6069

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3698086E-05  (-0.4778321E-06)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.2042536 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.00124501
  Ewald energy   TEWEN  =      -610.39298075
  -Hartree energ DENC   =       -43.98074392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.16795017
  PAW double counting   =      1105.73937694     -890.08676399
  entropy T*S    EENTRO =         0.00365599
  eigenvalues    EBANDS =        13.96054093
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12332644 eV

  energy without entropy =      -16.12698243  energy(sigma->0) =      -16.12454510


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -87.1658       2 -87.1879       3 -87.1879       4 -87.1658
 
 
 
 E-fermi :   5.6869     XC(G=0):  -8.9654     alpha+bet :-10.5134


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3006      2.00000
      2      -4.1863      2.00000
      3      -1.4100      2.00000
      4      -0.8727      2.00000
      5       1.8581      2.00000
      6       2.7544      2.00000
      7       3.0000      2.00000
      8       3.8317      2.00000
      9       4.5873      2.00000
     10       5.3092      2.02254
     11       7.5046     -0.00000
     12       7.6651     -0.00000
     13       8.1693     -0.00000
     14       8.7058     -0.00000
     15       8.7828     -0.00000
     16       9.1421     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1824      2.00000
      2      -4.0717      2.00000
      3      -1.7435      2.00000
      4      -0.9073      2.00000
      5       1.7771      2.00000
      6       2.7057      2.00000
      7       2.9656      2.00000
      8       4.0924      2.00000
      9       4.5476      2.00000
     10       5.0475      2.00006
     11       7.5745     -0.00000
     12       7.6941     -0.00000
     13       8.1758     -0.00000
     14       8.3466     -0.00000
     15       8.8281     -0.00000
     16       9.2721     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8306      2.00000
      2      -3.7336      2.00000
      3      -2.5609      2.00000
      4      -1.1361      2.00000
      5       1.6108      2.00000
      6       2.8454      2.00000
      7       3.1317      2.00000
      8       4.1600      2.00000
      9       4.5955      2.00000
     10       4.6494      2.00000
     11       6.9909     -0.00000
     12       7.1309     -0.00000
     13       8.1585     -0.00000
     14       8.3063     -0.00000
     15       8.9511     -0.00000
     16       9.2400     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2552      2.00000
      2      -3.5586      2.00000
      3      -3.1707      2.00000
      4      -1.7155      2.00000
      5       1.7734      2.00000
      6       3.1139      2.00000
      7       3.4318      2.00000
      8       3.6094      2.00000
      9       4.5267      2.00000
     10       4.7494      2.00000
     11       6.4452     -0.00000
     12       6.4696     -0.00000
     13       8.1686     -0.00000
     14       8.2623     -0.00000
     15       8.5319     -0.00000
     16       8.5929     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4793      2.00000
      2      -4.4793      2.00000
      3      -2.4728      2.00000
      4      -2.4728      2.00000
      5       2.3589      2.00000
      6       2.3589      2.00000
      7       3.9444      2.00000
      8       3.9444      2.00000
      9       4.3012      2.00000
     10       4.3012      2.00000
     11       6.4067     -0.00000
     12       6.4067     -0.00000
     13       7.8154     -0.00000
     14       7.8154     -0.00000
     15       8.6243     -0.00000
     16       8.6243     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.2146      2.00000
      2      -4.1284      2.00000
      3      -1.8848      2.00000
      4      -0.7171      2.00000
      5       1.6549      2.00000
      6       2.8547      2.00000
      7       3.0866      2.00000
      8       4.3364      2.00000
      9       4.6535      2.00000
     10       5.0065      2.00002
     11       7.4640     -0.00000
     12       7.6297     -0.00000
     13       8.1245     -0.00000
     14       8.3523     -0.00000
     15       8.7767     -0.00000
     16       9.1760     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0972      2.00000
      2      -4.0143      2.00000
      3      -2.0607      2.00000
      4      -0.8469      2.00000
      5       1.6361      2.00000
      6       2.4015      2.00000
      7       3.5469      2.00000
      8       3.8858      2.00000
      9       4.8283      2.00000
     10       5.1079      2.00033
     11       6.8422     -0.00000
     12       7.5039     -0.00000
     13       8.4406     -0.00000
     14       8.6581     -0.00000
     15       8.7830     -0.00000
     16       9.2163     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7484      2.00000
      2      -3.6784      2.00000
      3      -2.6540      2.00000
      4      -1.1708      2.00000
      5       1.6578      2.00000
      6       2.1025      2.00000
      7       3.5963      2.00000
      8       4.1498      2.00000
      9       4.2351      2.00000
     10       4.9102      2.00000
     11       6.5036     -0.00000
     12       7.5061     -0.00000
     13       8.1300     -0.00000
     14       8.4077     -0.00000
     15       8.7452     -0.00000
     16       9.7738     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1802      2.00000
      2      -3.5360      2.00000
      3      -3.1311      2.00000
      4      -1.7241      2.00000
      5       1.7762      2.00000
      6       2.4029      2.00000
      7       3.1386      2.00000
      8       3.9727      2.00000
      9       4.1059      2.00000
     10       4.6020      2.00000
     11       6.4928     -0.00000
     12       7.2697     -0.00000
     13       7.9188     -0.00000
     14       8.1525     -0.00000
     15       8.6073     -0.00000
     16       9.5143     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4206      2.00000
      2      -4.4206      2.00000
      3      -2.4453      2.00000
      4      -2.4453      2.00000
      5       2.2833      2.00000
      6       2.2833      2.00000
      7       3.1319      2.00000
      8       3.1319      2.00000
      9       4.5225      2.00000
     10       4.5225      2.00000
     11       6.6370     -0.00000
     12       6.6370     -0.00000
     13       8.2315     -0.00000
     14       8.2315     -0.00000
     15       8.7822     -0.00000
     16       8.7822     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9670      2.00000
      2      -3.9948      2.00000
      3      -2.6384      2.00000
      4      -0.7861      2.00000
      5       1.3834      2.00000
      6       3.1437      2.00000
      7       3.5875      2.00000
      8       4.2655      2.00000
      9       4.8095      2.00000
     10       5.3098      2.02272
     11       6.9847     -0.00000
     12       7.2047     -0.00000
     13       7.5166     -0.00000
     14       8.4551     -0.00000
     15       8.8522     -0.00000
     16       9.2256     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8523      2.00000
      2      -3.8827      2.00000
      3      -2.6852      2.00000
      4      -0.9032      2.00000
      5       1.4840      2.00000
      6       2.2658      2.00000
      7       3.7652      2.00000
      8       4.3204      2.00000
      9       4.5288      2.00000
     10       5.3404      2.03428
     11       6.3777     -0.00001
     12       7.3951     -0.00000
     13       8.0992     -0.00000
     14       8.5571     -0.00000
     15       8.8091     -0.00000
     16       9.5002     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5133      2.00000
      2      -3.5541      2.00000
      3      -2.9306      2.00000
      4      -1.2484      2.00000
      5       1.5923      2.00000
      6       1.7722      2.00000
      7       3.0296      2.00000
      8       3.8347      2.00000
      9       4.1990      2.00000
     10       5.1762      2.00182
     11       6.6478     -0.00000
     12       6.9988     -0.00000
     13       8.3467     -0.00000
     14       8.6266     -0.00000
     15       9.6809     -0.00000
     16       9.8500     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9686      2.00000
      2      -3.5139      2.00000
      3      -3.0294      2.00000
      4      -1.7509      2.00000
      5       1.3832      2.00000
      6       2.1976      2.00000
      7       2.5518      2.00000
      8       3.2270      2.00000
      9       3.6316      2.00000
     10       4.6103      2.00000
     11       6.8993     -0.00000
     12       7.3142     -0.00000
     13       8.1283     -0.00000
     14       9.0573     -0.00000
     15       9.3126     -0.00000
     16      10.2885     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2646      2.00000
      2      -4.2646      2.00000
      3      -2.3865      2.00000
      4      -2.3865      2.00000
      5       1.7312      2.00000
      6       1.7312      2.00000
      7       2.8582      2.00000
      8       2.8582      2.00000
      9       3.8122      2.00000
     10       3.8122      2.00000
     11       7.3742     -0.00000
     12       7.3742     -0.00000
     13       8.2508     -0.00000
     14       8.2508     -0.00000
     15      10.0249     -0.00000
     16      10.0249     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.6105      2.00000
      2      -4.0015      2.00000
      3      -3.1492      2.00000
      4      -1.1098      2.00000
      5       1.4174      2.00000
      6       3.5636      2.00000
      7       3.6036      2.00000
      8       4.2941      2.00000
      9       4.8799      2.00000
     10       6.0521     -0.02693
     11       6.2461     -0.00056
     12       6.5105     -0.00000
     13       7.5704     -0.00000
     14       8.1310     -0.00000
     15       8.3426     -0.00000
     16       9.6076     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5005      2.00000
      2      -3.8991      2.00000
      3      -3.1292      2.00000
      4      -1.1503      2.00000
      5       1.5229      2.00000
      6       2.4595      2.00000
      7       3.5520      2.00000
      8       3.9572      2.00000
      9       4.7055      2.00000
     10       5.5390      1.94587
     11       6.4991     -0.00000
     12       7.3554     -0.00000
     13       7.6502     -0.00000
     14       8.2425     -0.00000
     15       8.9463     -0.00000
     16       9.6446     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1791      2.00000
      2      -3.6313      2.00000
      3      -3.1110      2.00000
      4      -1.3445      2.00000
      5       1.4354      2.00000
      6       1.8377      2.00000
      7       2.7329      2.00000
      8       3.4250      2.00000
      9       3.7264      2.00000
     10       5.0384      2.00005
     11       6.8011     -0.00000
     12       7.4156     -0.00000
     13       8.4712     -0.00000
     14       9.2791     -0.00000
     15       9.3952     -0.00000
     16      10.1818     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6782      2.00000
      2      -3.5938      2.00000
      3      -2.9119      2.00000
      4      -1.7680      2.00000
      5       0.9902      2.00000
      6       1.8038      2.00000
      7       2.4557      2.00000
      8       2.7666      2.00000
      9       3.5027      2.00000
     10       3.9827      2.00000
     11       6.5913     -0.00000
     12       7.6665     -0.00000
     13       8.6156     -0.00000
     14       9.9689     -0.00000
     15      10.4151     -0.00000
     16      10.5920     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0810      2.00000
      2      -4.0810      2.00000
      3      -2.3484      2.00000
      4      -2.3484      2.00000
      5       1.1691      2.00000
      6       1.1691      2.00000
      7       2.9083      2.00000
      8       2.9083      2.00000
      9       3.2064      2.00000
     10       3.2064      2.00000
     11       6.9433     -0.00000
     12       6.9433     -0.00000
     13       9.5603     -0.00000
     14       9.5603     -0.00000
     15      10.6989     -0.00000
     16      10.6989     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3784      2.00000
      2      -4.1903      2.00000
      3      -3.2092      2.00000
      4      -1.2989      2.00000
      5       1.5177      2.00000
      6       3.3005      2.00000
      7       3.8479      2.00000
      8       4.7732      2.00000
      9       4.9906      2.00001
     10       5.2646      2.01096
     11       6.3126     -0.00009
     12       6.8872     -0.00000
     13       7.4318     -0.00000
     14       7.8073     -0.00000
     15       8.0871     -0.00000
     16       9.7617     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2723      2.00000
      2      -4.0946      2.00000
      3      -3.1668      2.00000
      4      -1.3047      2.00000
      5       1.6077      2.00000
      6       2.6754      2.00000
      7       3.3652      2.00000
      8       3.6248      2.00000
      9       4.7282      2.00000
     10       5.8751     -0.03569
     11       6.5871     -0.00000
     12       7.0900     -0.00000
     13       7.3769     -0.00000
     14       8.5391     -0.00000
     15       8.8828     -0.00000
     16       9.5604     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9655      2.00000
      2      -3.8475      2.00000
      3      -3.0673      2.00000
      4      -1.4034      2.00000
      5       1.4756      2.00000
      6       1.8117      2.00000
      7       2.5650      2.00000
      8       3.4731      2.00000
      9       3.4778      2.00000
     10       4.7387      2.00000
     11       6.8145     -0.00000
     12       8.2965     -0.00000
     13       8.3386     -0.00000
     14       8.7284     -0.00000
     15       9.6697     -0.00000
     16      10.3345     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5014      2.00000
      2      -3.6978      2.00000
      3      -2.8558      2.00000
      4      -1.7636      2.00000
      5       0.8694      2.00000
      6       1.5308      2.00000
      7       2.4039      2.00000
      8       2.8649      2.00000
      9       3.4238      2.00000
     10       3.6404      2.00000
     11       6.4771     -0.00000
     12       7.4625     -0.00000
     13       9.5679     -0.00000
     14       9.9312     -0.00000
     15      10.5471     -0.00000
     16      10.7957     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9934      2.00000
      2      -3.9934      2.00000
      3      -2.3441      2.00000
      4      -2.3441      2.00000
      5       0.9727      2.00000
      6       0.9727      2.00000
      7       2.7957      2.00000
      8       2.7957      2.00000
      9       3.1334      2.00000
     10       3.1334      2.00000
     11       6.7266     -0.00000
     12       6.7266     -0.00000
     13      10.2278     -0.00000
     14      10.2278     -0.00000
     15      10.8855     -0.00000
     16      10.8855     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.2360      2.00000
      2      -4.3803      2.00000
      3      -1.3939      2.00000
      4      -0.6857      2.00000
      5       2.0823      2.00000
      6       2.8236      2.00000
      7       2.8797      2.00000
      8       3.7309      2.00000
      9       4.4303      2.00000
     10       5.5239      1.98757
     11       6.9335     -0.00000
     12       7.3662     -0.00000
     13       8.0010     -0.00000
     14       8.8386     -0.00000
     15       9.1754     -0.00000
     16       9.2656     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1180      2.00000
      2      -4.2647      2.00000
      3      -1.7136      2.00000
      4      -0.7743      2.00000
      5       1.9912      2.00000
      6       2.7576      2.00000
      7       2.9135      2.00000
      8       3.9751      2.00000
      9       4.3810      2.00000
     10       5.3519      2.03928
     11       6.9584     -0.00000
     12       7.6605     -0.00000
     13       7.8208     -0.00000
     14       8.3883     -0.00000
     15       8.9669     -0.00000
     16       9.5747     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7668      2.00000
      2      -3.9234      2.00000
      3      -2.5134      2.00000
      4      -1.1361      2.00000
      5       1.8722      2.00000
      6       2.8695      2.00000
      7       3.1682      2.00000
      8       4.2904      2.00000
      9       4.4583      2.00000
     10       4.7656      2.00000
     11       6.9237     -0.00000
     12       7.0815     -0.00000
     13       7.3107     -0.00000
     14       8.3268     -0.00000
     15       8.8802     -0.00000
     16       9.3655     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1930      2.00000
      2      -3.5315      2.00000
      3      -3.3225      2.00000
      4      -1.8268      2.00000
      5       2.1078      2.00000
      6       3.2146      2.00000
      7       3.5794      2.00000
      8       3.8488      2.00000
      9       4.4434      2.00000
     10       4.6860      2.00000
     11       6.2976     -0.00014
     12       6.3944     -0.00001
     13       7.5136     -0.00000
     14       8.0849     -0.00000
     15       8.2470     -0.00000
     16       8.6715     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4202      2.00000
      2      -4.4202      2.00000
      3      -2.6324      2.00000
      4      -2.6324      2.00000
      5       2.7137      2.00000
      6       2.7137      2.00000
      7       3.9744      2.00000
      8       3.9744      2.00000
      9       4.3359      2.00000
     10       4.3359      2.00000
     11       6.1991     -0.00176
     12       6.1991     -0.00176
     13       7.6118     -0.00000
     14       7.6118     -0.00000
     15       8.2768     -0.00000
     16       8.2768     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.1457      2.00000
      2      -4.3359      2.00000
      3      -1.8085      2.00000
      4      -0.6206      2.00000
      5       1.8485      2.00000
      6       2.9320      2.00000
      7       3.0606      2.00000
      8       4.1662      2.00000
      9       4.4759      2.00000
     10       5.4135      2.06580
     11       6.5748     -0.00000
     12       7.5140     -0.00000
     13       8.2786     -0.00000
     14       8.3063     -0.00000
     15       8.9554     -0.00000
     16       9.1256     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0286      2.00000
      2      -4.2205      2.00000
      3      -2.0011      2.00000
      4      -0.7560      2.00000
      5       1.8562      2.00000
      6       2.3672      2.00000
      7       3.5539      2.00000
      8       3.7878      2.00000
      9       4.9051      2.00000
     10       5.2800      2.01426
     11       6.6858     -0.00000
     12       6.9508     -0.00000
     13       8.1869     -0.00000
     14       8.6170     -0.00000
     15       8.7587     -0.00000
     16       9.5650     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6808      2.00000
      2      -3.8797      2.00000
      3      -2.6055      2.00000
      4      -1.1558      2.00000
      5       1.9533      2.00000
      6       2.0348      2.00000
      7       3.4903      2.00000
      8       4.2177      2.00000
      9       4.6848      2.00000
     10       4.8097      2.00000
     11       6.4507     -0.00000
     12       6.9911     -0.00000
     13       7.9072     -0.00000
     14       8.0996     -0.00000
     15       8.8567     -0.00000
     16       9.8748     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1148      2.00000
      2      -3.4949      2.00000
      3      -3.3065      2.00000
      4      -1.8223      2.00000
      5       2.0636      2.00000
      6       2.3999      2.00000
      7       3.5139      2.00000
      8       3.9685      2.00000
      9       4.0426      2.00000
     10       4.6927      2.00000
     11       6.3491     -0.00003
     12       7.2411     -0.00000
     13       7.4356     -0.00000
     14       7.9163     -0.00000
     15       8.5920     -0.00000
     16       9.3619     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3595      2.00000
      2      -4.3595      2.00000
      3      -2.6068      2.00000
      4      -2.6068      2.00000
      5       2.5521      2.00000
      6       2.5521      2.00000
      7       3.2450      2.00000
      8       3.2450      2.00000
      9       4.4736      2.00000
     10       4.4736      2.00000
     11       6.5729     -0.00000
     12       6.5729     -0.00000
     13       7.9295     -0.00000
     14       7.9295     -0.00000
     15       8.6383     -0.00000
     16       8.6383     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8927      2.00000
      2      -4.2065      2.00000
      3      -2.5697      2.00000
      4      -0.7912      2.00000
      5       1.6453      2.00000
      6       3.2305      2.00000
      7       3.5888      2.00000
      8       4.5910      2.00000
      9       4.6190      2.00000
     10       5.2411      2.00712
     11       6.5824     -0.00000
     12       6.9810     -0.00000
     13       7.3157     -0.00000
     14       8.3861     -0.00000
     15       8.8064     -0.00000
     16       9.3781     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7785      2.00000
      2      -4.0925      2.00000
      3      -2.6240      2.00000
      4      -0.9011      2.00000
      5       1.7568      2.00000
      6       2.2693      2.00000
      7       3.6285      2.00000
      8       4.4508      2.00000
      9       4.8857      2.00000
     10       5.2752      2.01316
     11       6.3142     -0.00009
     12       6.6559     -0.00000
     13       8.0209     -0.00000
     14       8.4929     -0.00000
     15       8.7889     -0.00000
     16       9.5835     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4411      2.00000
      2      -3.7565      2.00000
      3      -2.8829      2.00000
      4      -1.2551      2.00000
      5       1.5355      2.00000
      6       2.0779      2.00000
      7       2.9226      2.00000
      8       3.9783      2.00000
      9       4.4325      2.00000
     10       5.2534      2.00897
     11       6.5595     -0.00000
     12       6.7167     -0.00000
     13       8.2247     -0.00000
     14       8.3668     -0.00000
     15       9.4281     -0.00000
     16       9.8660     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9000      2.00000
      2      -3.4607      2.00000
      3      -3.2191      2.00000
      4      -1.8307      2.00000
      5       1.3611      2.00000
      6       2.3753      2.00000
      7       2.7835      2.00000
      8       3.1437      2.00000
      9       3.9098      2.00000
     10       4.5824      2.00000
     11       6.9176     -0.00000
     12       7.2447     -0.00000
     13       8.0707     -0.00000
     14       8.8347     -0.00000
     15       9.0235     -0.00000
     16       9.9605     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2025      2.00000
      2      -4.2025      2.00000
      3      -2.5390      2.00000
      4      -2.5390      2.00000
      5       1.7639      2.00000
      6       1.7639      2.00000
      7       3.1650      2.00000
      8       3.1650      2.00000
      9       3.7571      2.00000
     10       3.7571      2.00000
     11       7.4374     -0.00000
     12       7.4374     -0.00000
     13       8.1288     -0.00000
     14       8.1288     -0.00000
     15       9.6622     -0.00000
     16       9.6622     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.5298      2.00000
      2      -4.1479      2.00000
      3      -3.1623      2.00000
      4      -1.1921      2.00000
      5       1.7627      2.00000
      6       3.6610      2.00000
      7       3.9116      2.00000
      8       4.4483      2.00000
      9       4.7167      2.00000
     10       5.8637     -0.01700
     11       6.0739     -0.01964
     12       6.5431     -0.00000
     13       6.8760     -0.00000
     14       8.0037     -0.00000
     15       8.2741     -0.00000
     16       9.7632     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4206      2.00000
      2      -4.0388      2.00000
      3      -3.1476      2.00000
      4      -1.2244      2.00000
      5       1.8455      2.00000
      6       2.4906      2.00000
      7       3.7228      2.00000
      8       4.0681      2.00000
      9       4.7199      2.00000
     10       5.5792      1.78147
     11       6.3972     -0.00001
     12       6.6264     -0.00000
     13       7.6713     -0.00000
     14       8.1926     -0.00000
     15       8.8039     -0.00000
     16       9.7265     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1019      2.00000
      2      -3.7309      2.00000
      3      -3.1618      2.00000
      4      -1.4031      2.00000
      5       1.4223      2.00000
      6       2.0123      2.00000
      7       2.9036      2.00000
      8       3.3012      2.00000
      9       4.1239      2.00000
     10       4.9567      2.00000
     11       6.6482     -0.00000
     12       7.3768     -0.00000
     13       8.6374     -0.00000
     14       8.9298     -0.00000
     15       9.2636     -0.00000
     16       9.7497     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6068      2.00000
      2      -3.5508      2.00000
      3      -3.0782      2.00000
      4      -1.8471      2.00000
      5       0.9468      2.00000
      6       1.7827      2.00000
      7       2.5435      2.00000
      8       2.9523      2.00000
      9       3.6860      2.00000
     10       4.0940      2.00000
     11       6.7478     -0.00000
     12       7.8897     -0.00000
     13       8.4278     -0.00000
     14       9.1834     -0.00000
     15      10.0479     -0.00000
     16      10.5330     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0199      2.00000
      2      -4.0199      2.00000
      3      -2.4808      2.00000
      4      -2.4808      2.00000
      5       1.1483      2.00000
      6       1.1483      2.00000
      7       2.8498      2.00000
      8       2.8498      2.00000
      9       3.5422      2.00000
     10       3.5422      2.00000
     11       7.2018     -0.00000
     12       7.2018     -0.00000
     13       8.9993     -0.00000
     14       8.9993     -0.00000
     15      10.4705     -0.00000
     16      10.4705     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.3037      2.00000
      2      -4.2179      2.00000
      3      -3.3448      2.00000
      4      -1.4039      2.00000
      5       1.8990      2.00000
      6       3.6920      2.00000
      7       3.9255      2.00000
      8       4.7198      2.00000
      9       5.0486      2.00006
     10       5.2542      2.00909
     11       6.2211     -0.00104
     12       6.4398     -0.00000
     13       6.9393     -0.00000
     14       7.6918     -0.00000
     15       8.0230     -0.00000
     16       9.5551     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1982      2.00000
      2      -4.1166      2.00000
      3      -3.3019      2.00000
      4      -1.4076      2.00000
      5       1.9306      2.00000
      6       2.7799      2.00000
      7       3.5334      2.00000
      8       3.8517      2.00000
      9       4.6007      2.00000
     10       5.7763      0.32131
     11       6.4937     -0.00000
     12       6.7169     -0.00000
     13       7.2885     -0.00000
     14       8.4643     -0.00000
     15       8.6345     -0.00000
     16       9.4990     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8934      2.00000
      2      -3.8455      2.00000
      3      -3.2045      2.00000
      4      -1.5035      2.00000
      5       1.4664      2.00000
      6       1.9945      2.00000
      7       2.7268      2.00000
      8       3.3400      2.00000
      9       3.9472      2.00000
     10       4.5788      2.00000
     11       6.7750     -0.00000
     12       8.0300     -0.00000
     13       8.5498     -0.00000
     14       8.7324     -0.00000
     15       9.2251     -0.00000
     16      10.0940     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4342      2.00000
      2      -3.6538      2.00000
      3      -2.9944      2.00000
      4      -1.8669      2.00000
      5       0.8603      2.00000
      6       1.4801      2.00000
      7       2.3435      2.00000
      8       3.1803      2.00000
      9       3.4189      2.00000
     10       3.9269      2.00000
     11       6.7286     -0.00000
     12       7.7159     -0.00000
     13       8.9420     -0.00000
     14       9.5080     -0.00000
     15      10.2014     -0.00000
     16      10.5324     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9357      2.00000
      2      -3.9357      2.00000
      3      -2.4580      2.00000
      4      -2.4580      2.00000
      5       0.9310      2.00000
      6       0.9310      2.00000
      7       2.6077      2.00000
      8       2.6077      2.00000
      9       3.5936      2.00000
     10       3.5936      2.00000
     11       7.0443     -0.00000
     12       7.0443     -0.00000
     13       9.3905     -0.00000
     14       9.3905     -0.00000
     15      10.7159     -0.00000
     16      10.7159     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.5515      2.00000
      2      -4.0357      2.00000
      3      -3.2699      2.00000
      4      -1.1943      2.00000
      5       1.7967      2.00000
      6       3.6126      2.00000
      7       3.9042      2.00000
      8       4.3706      2.00000
      9       4.8571      2.00000
     10       6.0405     -0.03140
     11       6.1588     -0.00424
     12       6.3950     -0.00001
     13       6.7605     -0.00000
     14       8.1053     -0.00000
     15       8.3083     -0.00000
     16       9.2746     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4416      2.00000
      2      -3.9287      2.00000
      3      -3.2462      2.00000
      4      -1.2374      2.00000
      5       1.8298      2.00000
      6       2.5747      2.00000
      7       3.6937      2.00000
      8       4.1637      2.00000
      9       4.6173      2.00000
     10       5.4868      2.05044
     11       6.2694     -0.00030
     12       6.9719     -0.00000
     13       7.8459     -0.00000
     14       8.0219     -0.00000
     15       8.5612     -0.00000
     16       9.6049     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.6301      2.00000
      3      -3.2303      2.00000
      4      -1.4461      2.00000
      5       1.4043      2.00000
      6       2.2159      2.00000
      7       2.7403      2.00000
      8       3.2924      2.00000
      9       4.1877      2.00000
     10       4.8353      2.00000
     11       6.8633     -0.00000
     12       7.2616     -0.00000
     13       8.3288     -0.00000
     14       8.9828     -0.00000
     15       9.3165     -0.00000
     16      10.1759     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6201      2.00000
      2      -3.5414      2.00000
      3      -3.0419      2.00000
      4      -1.8871      2.00000
      5       0.9862      2.00000
      6       1.7690      2.00000
      7       2.4669      2.00000
      8       2.9967      2.00000
      9       3.7244      2.00000
     10       4.0179      2.00000
     11       6.9452     -0.00000
     12       7.6019     -0.00000
     13       8.4601     -0.00000
     14       9.5571     -0.00000
     15       9.9296     -0.00000
     16      10.3876     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0263      2.00000
      2      -4.0263      2.00000
      3      -2.4643      2.00000
      4      -2.4643      2.00000
      5       1.1295      2.00000
      6       1.1295      2.00000
      7       2.8386      2.00000
      8       2.8386      2.00000
      9       3.5417      2.00000
     10       3.5417      2.00000
     11       7.2362     -0.00000
     12       7.2362     -0.00000
     13       9.1029     -0.00000
     14       9.1029     -0.00000
     15      10.2592     -0.00000
     16      10.2592     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.9087      2.00000
      2      -4.1299      2.00000
      3      -2.6643      2.00000
      4      -0.7823      2.00000
      5       1.6967      2.00000
      6       3.1977      2.00000
      7       3.4990      2.00000
      8       4.6768      2.00000
      9       4.7212      2.00000
     10       5.2226      2.00495
     11       6.6368     -0.00000
     12       7.1355     -0.00000
     13       7.1919     -0.00000
     14       8.1078     -0.00000
     15       8.9011     -0.00000
     16       9.2865     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7941      2.00000
      2      -4.0178      2.00000
      3      -2.7006      2.00000
      4      -0.9207      2.00000
      5       1.7732      2.00000
      6       2.3358      2.00000
      7       3.7052      2.00000
      8       4.3924      2.00000
      9       4.6717      2.00000
     10       5.3639      2.04475
     11       6.2774     -0.00024
     12       6.9303     -0.00000
     13       8.0762     -0.00000
     14       8.2192     -0.00000
     15       8.6249     -0.00000
     16       9.6880     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4553      2.00000
      2      -3.6885      2.00000
      3      -2.9154      2.00000
      4      -1.3213      2.00000
      5       1.5501      2.00000
      6       2.2268      2.00000
      7       2.9213      2.00000
      8       3.7625      2.00000
      9       4.6080      2.00000
     10       5.0480      2.00006
     11       6.3262     -0.00006
     12       7.3583     -0.00000
     13       7.8408     -0.00000
     14       8.3318     -0.00000
     15       9.6647     -0.00000
     16       9.8294     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9112      2.00000
      2      -3.4688      2.00000
      3      -3.1650      2.00000
      4      -1.8694      2.00000
      5       1.3586      2.00000
      6       2.4800      2.00000
      7       2.7221      2.00000
      8       3.0376      2.00000
      9       4.0903      2.00000
     10       4.3935      2.00000
     11       6.8550     -0.00000
     12       7.4248     -0.00000
     13       8.0103     -0.00000
     14       8.7775     -0.00000
     15       9.0974     -0.00000
     16      10.1566     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2097      2.00000
      2      -4.2097      2.00000
      3      -2.5195      2.00000
      4      -2.5195      2.00000
      5       1.7091      2.00000
      6       1.7091      2.00000
      7       3.2780      2.00000
      8       3.2780      2.00000
      9       3.6579      2.00000
     10       3.6579      2.00000
     11       7.4900     -0.00000
     12       7.4900     -0.00000
     13       8.0673     -0.00000
     14       8.0673     -0.00000
     15       9.7650     -0.00000
     16       9.7650     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.1536      2.00000
      2      -4.3026      2.00000
      3      -1.8842      2.00000
      4      -0.5768      2.00000
      5       1.8741      2.00000
      6       2.9164      2.00000
      7       2.9972      2.00000
      8       4.2812      2.00000
      9       4.5231      2.00000
     10       5.2463      2.00785
     11       6.8660     -0.00000
     12       7.5898     -0.00000
     13       7.8612     -0.00000
     14       8.0829     -0.00000
     15       9.2839     -0.00000
     16       9.3496     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0363      2.00000
      2      -4.1882      2.00000
      3      -2.0457      2.00000
      4      -0.7659      2.00000
      5       1.9008      2.00000
      6       2.4282      2.00000
      7       3.4921      2.00000
      8       3.7524      2.00000
      9       5.0202      2.00003
     10       5.1170      2.00042
     11       6.7823     -0.00000
     12       7.1012     -0.00000
     13       7.8199     -0.00000
     14       8.7299     -0.00000
     15       8.8964     -0.00000
     16       9.5330     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6879      2.00000
      2      -3.8511      2.00000
      3      -2.6099      2.00000
      4      -1.2057      2.00000
      5       1.8156      2.00000
      6       2.3601      2.00000
      7       3.4538      2.00000
      8       4.0048      2.00000
      9       4.5330      2.00000
     10       4.9707      2.00001
     11       6.3667     -0.00002
     12       7.2623     -0.00000
     13       7.9076     -0.00000
     14       8.2317     -0.00000
     15       8.5515     -0.00000
     16       9.8621     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1207      2.00000
      2      -3.5053      2.00000
      3      -3.2718      2.00000
      4      -1.8402      2.00000
      5       1.8844      2.00000
      6       2.8038      2.00000
      7       3.2397      2.00000
      8       3.8873      2.00000
      9       4.2950      2.00000
     10       4.5052      2.00000
     11       6.2122     -0.00129
     12       7.3129     -0.00000
     13       7.8304     -0.00000
     14       8.0193     -0.00000
     15       8.1038     -0.00000
     16       9.4072     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3638      2.00000
      2      -4.3638      2.00000
      3      -2.5949      2.00000
      4      -2.5949      2.00000
      5       2.4198      2.00000
      6       2.4198      2.00000
      7       3.4883      2.00000
      8       3.4883      2.00000
      9       4.3276      2.00000
     10       4.3276      2.00000
     11       6.5045     -0.00000
     12       6.5045     -0.00000
     13       8.1081     -0.00000
     14       8.1081     -0.00000
     15       8.5401     -0.00000
     16       8.5401     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.1077      2.00000
      2      -4.6894      2.00000
      3      -1.3473      2.00000
      4      -0.4727      2.00000
      5       2.5751      2.00000
      6       2.9640      2.00000
      7       3.0136      2.00000
      8       3.5583      2.00000
      9       4.1605      2.00000
     10       4.6258      2.00000
     11       6.9603     -0.00000
     12       7.3600     -0.00000
     13       8.1470     -0.00000
     14       9.0055     -0.00000
     15       9.2591     -0.00000
     16       9.2659     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9902      2.00000
      2      -4.5724      2.00000
      3      -1.6521      2.00000
      4      -0.6464      2.00000
      5       2.4840      2.00000
      6       2.8237      2.00000
      7       3.1658      2.00000
      8       3.7572      2.00000
      9       4.0957      2.00000
     10       4.8207      2.00000
     11       6.7492     -0.00000
     12       7.7970     -0.00000
     13       7.9466     -0.00000
     14       8.2306     -0.00000
     15       9.1329     -0.00000
     16       9.4856     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6406      2.00000
      2      -4.2260      2.00000
      3      -2.4240      2.00000
      4      -1.2011      2.00000
      5       2.4694      2.00000
      6       2.9098      2.00000
      7       3.4711      2.00000
      8       4.0609      2.00000
      9       4.1711      2.00000
     10       5.1300      2.00059
     11       6.0425     -0.03059
     12       6.9848     -0.00000
     13       7.3474     -0.00000
     14       8.2093     -0.00000
     15       8.7421     -0.00000
     16       9.1177     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0702      2.00000
      2      -3.6881      2.00000
      3      -3.3481      2.00000
      4      -2.0296      2.00000
      5       2.8189      2.00000
      6       3.3085      2.00000
      7       3.8847      2.00000
      8       4.2391      2.00000
      9       4.3289      2.00000
     10       4.6071      2.00000
     11       6.0137     -0.04300
     12       6.2018     -0.00165
     13       6.6573     -0.00000
     14       7.7532     -0.00000
     15       8.0157     -0.00000
     16       8.1932     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3052      2.00000
      2      -4.3052      2.00000
      3      -2.8936      2.00000
      4      -2.8936      2.00000
      5       3.4538      2.00000
      6       3.4538      2.00000
      7       4.0119      2.00000
      8       4.0119      2.00000
      9       4.3077      2.00000
     10       4.3077      2.00000
     11       6.0010     -0.04888
     12       6.0010     -0.04888
     13       6.9620     -0.00000
     14       6.9620     -0.00000
     15       7.7532     -0.00000
     16       7.7532     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -6.0171      2.00000
      2      -4.6351      2.00000
      3      -1.7613      2.00000
      4      -0.5038      2.00000
      5       2.3748      2.00000
      6       3.0722      2.00000
      7       3.2161      2.00000
      8       3.9742      2.00000
      9       4.2176      2.00000
     10       4.7839      2.00000
     11       6.4887     -0.00000
     12       7.5651     -0.00000
     13       8.2564     -0.00000
     14       8.3385     -0.00000
     15       8.7880     -0.00000
     16       9.2716     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9005      2.00000
      2      -4.5185      2.00000
      3      -1.9443      2.00000
      4      -0.6986      2.00000
      5       2.3456      2.00000
      6       2.5752      2.00000
      7       3.4394      2.00000
      8       3.8286      2.00000
      9       4.5767      2.00000
     10       5.0404      2.00005
     11       6.3902     -0.00001
     12       7.0049     -0.00000
     13       8.1278     -0.00000
     14       8.7448     -0.00000
     15       8.7507     -0.00000
     16       9.3128     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5544      2.00000
      2      -4.1735      2.00000
      3      -2.5210      2.00000
      4      -1.2396      2.00000
      5       2.0283      2.00000
      6       2.8159      2.00000
      7       3.2222      2.00000
      8       4.2725      2.00000
      9       4.6508      2.00000
     10       5.0987      2.00026
     11       6.0714     -0.02039
     12       6.3749     -0.00001
     13       7.9393     -0.00000
     14       8.1740     -0.00000
     15       8.4090     -0.00000
     16       9.7524     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9921      2.00000
      2      -3.6360      2.00000
      3      -3.3410      2.00000
      4      -2.0223      2.00000
      5       2.1825      2.00000
      6       3.1888      2.00000
      7       3.4789      2.00000
      8       3.9406      2.00000
      9       4.4110      2.00000
     10       4.7673      2.00000
     11       6.1387     -0.00635
     12       6.3864     -0.00001
     13       7.3269     -0.00000
     14       7.5622     -0.00000
     15       8.1005     -0.00000
     16       9.2494     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2452      2.00000
      2      -4.2452      2.00000
      3      -2.8606      2.00000
      4      -2.8606      2.00000
      5       2.7710      2.00000
      6       2.7710      2.00000
      7       3.8415      2.00000
      8       3.8415      2.00000
      9       4.3083      2.00000
     10       4.3083      2.00000
     11       6.4410     -0.00000
     12       6.4410     -0.00000
     13       7.0935     -0.00000
     14       7.0935     -0.00000
     15       8.4522     -0.00000
     16       8.4522     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7607      2.00000
      2      -4.4810      2.00000
      3      -2.5413      2.00000
      4      -0.8568      2.00000
      5       2.3757      2.00000
      6       3.3733      2.00000
      7       3.7065      2.00000
      8       4.3855      2.00000
      9       4.4650      2.00000
     10       5.2800      2.01428
     11       5.8422      0.03269
     12       7.0007     -0.00000
     13       7.3162     -0.00000
     14       8.2241     -0.00000
     15       8.7977     -0.00000
     16       8.9872     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6471      2.00000
      2      -4.3659      2.00000
      3      -2.5885      2.00000
      4      -0.9751      2.00000
      5       2.2635      2.00000
      6       2.5476      2.00000
      7       3.5211      2.00000
      8       4.5419      2.00000
      9       4.9119      2.00000
     10       5.3496      2.03828
     11       5.8263      0.08240
     12       6.2817     -0.00022
     13       7.8708     -0.00000
     14       8.5480     -0.00000
     15       8.6548     -0.00000
     16       9.2652     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3120      2.00000
      2      -4.0262      2.00000
      3      -2.8221      2.00000
      4      -1.3716      2.00000
      5       1.5752      2.00000
      6       2.4648      2.00000
      7       3.1727      2.00000
      8       3.9766      2.00000
      9       4.8031      2.00000
     10       5.1985      2.00298
     11       5.9864     -0.05555
     12       6.5259     -0.00000
     13       8.0008     -0.00000
     14       8.4794     -0.00000
     15       8.9996     -0.00000
     16       9.6654     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7758      2.00000
      2      -3.4928      2.00000
      3      -3.3527      2.00000
      4      -2.0191      2.00000
      5       1.3913      2.00000
      6       2.5025      2.00000
      7       2.8371      2.00000
      8       3.6029      2.00000
      9       4.1902      2.00000
     10       4.8514      2.00000
     11       6.3176     -0.00008
     12       7.0691     -0.00000
     13       7.8326     -0.00000
     14       8.3747     -0.00000
     15       8.9242     -0.00000
     16      10.1234     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0890      2.00000
      2      -4.0890      2.00000
      3      -2.7751      2.00000
      4      -2.7751      2.00000
      5       1.8086      2.00000
      6       1.8086      2.00000
      7       3.2377      2.00000
      8       3.2377      2.00000
      9       4.3015      2.00000
     10       4.3015      2.00000
     11       6.9084     -0.00000
     12       6.9084     -0.00000
     13       7.8930     -0.00000
     14       7.8930     -0.00000
     15       9.6799     -0.00000
     16       9.6799     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3869      2.00000
      2      -4.3419      2.00000
      3      -3.2248      2.00000
      4      -1.3499      2.00000
      5       2.6187      2.00000
      6       3.8160      2.00000
      7       4.3145      2.00000
      8       4.5370      2.00000
      9       4.6402      2.00000
     10       5.3235      2.02754
     11       6.0285     -0.03643
     12       6.1178     -0.00941
     13       6.4732     -0.00000
     14       7.7879     -0.00000
     15       8.1823     -0.00000
     16       8.8487     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2788      2.00000
      2      -4.2287      2.00000
      3      -3.2055      2.00000
      4      -1.3793      2.00000
      5       2.4695      2.00000
      6       2.6715      2.00000
      7       3.8068      2.00000
      8       4.4140      2.00000
      9       4.9844      2.00001
     10       5.3684      2.04680
     11       5.5772      1.79127
     12       6.3114     -0.00009
     13       7.4905     -0.00000
     14       8.0159     -0.00000
     15       8.7213     -0.00000
     16       9.1651     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9637      2.00000
      2      -3.8967      2.00000
      3      -3.2120      2.00000
      4      -1.5593      2.00000
      5       1.5064      2.00000
      6       2.1109      2.00000
      7       3.1633      2.00000
      8       3.6050      2.00000
      9       4.5711      2.00000
     10       5.0226      2.00003
     11       5.7873      0.25792
     12       7.2883     -0.00000
     13       8.4346     -0.00000
     14       8.9548     -0.00000
     15       9.1270     -0.00000
     16       9.4642     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4769      2.00000
      2      -3.4659      2.00000
      3      -3.3213      2.00000
      4      -2.0277      2.00000
      5       0.9857      2.00000
      6       1.7627      2.00000
      7       2.2622      2.00000
      8       3.3974      2.00000
      9       4.0367      2.00000
     10       4.8332      2.00000
     11       6.3391     -0.00004
     12       7.7214     -0.00000
     13       8.2646     -0.00000
     14       8.8881     -0.00000
     15       9.7986     -0.00000
     16      10.1904     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9069      2.00000
      2      -3.9069      2.00000
      3      -2.6932      2.00000
      4      -2.6932      2.00000
      5       1.1529      2.00000
      6       1.1529      2.00000
      7       2.5787      2.00000
      8       2.5787      2.00000
      9       4.4592      2.00000
     10       4.4592      2.00000
     11       7.0533     -0.00000
     12       7.0533     -0.00000
     13       8.5558     -0.00000
     14       8.5558     -0.00000
     15      10.2863     -0.00000
     16      10.2863     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.1435      2.00000
      2      -4.3345      2.00000
      3      -3.5021      2.00000
      4      -1.5808      2.00000
      5       2.7858      2.00000
      6       4.1066      2.00000
      7       4.4823      2.00000
      8       4.5677      2.00000
      9       4.9328      2.00000
     10       5.1684      2.00151
     11       5.4895      2.04750
     12       6.0994     -0.01302
     13       6.6793     -0.00000
     14       7.2648     -0.00000
     15       7.9110     -0.00000
     16       8.6294     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0396      2.00000
      2      -4.2244      2.00000
      3      -3.4591      2.00000
      4      -1.5810      2.00000
      5       2.5490      2.00000
      6       2.9436      2.00000
      7       3.8081      2.00000
      8       4.2634      2.00000
      9       4.7042      2.00000
     10       5.4299      2.06989
     11       5.6289      1.46868
     12       6.7018     -0.00000
     13       6.9150     -0.00000
     14       8.2445     -0.00000
     15       8.6709     -0.00000
     16       8.7871     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7407      2.00000
      2      -3.9086      2.00000
      3      -3.3736      2.00000
      4      -1.6708      2.00000
      5       1.6031      2.00000
      6       1.9930      2.00000
      7       2.8426      2.00000
      8       3.9035      2.00000
      9       4.3122      2.00000
     10       4.7316      2.00000
     11       5.8586     -0.00699
     12       7.8476     -0.00000
     13       8.2189     -0.00000
     14       8.8483     -0.00000
     15       9.3854     -0.00000
     16       9.7431     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2951      2.00000
      2      -3.5776      2.00000
      3      -3.2366      2.00000
      4      -2.0410      2.00000
      5       0.9127      2.00000
      6       1.4457      2.00000
      7       2.0635      2.00000
      8       3.1550      2.00000
      9       4.1826      2.00000
     10       4.7447      2.00000
     11       6.3875     -0.00001
     12       7.7184     -0.00000
     13       8.6400     -0.00000
     14       9.1827     -0.00000
     15       9.6755     -0.00000
     16      10.2657     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8224      2.00000
      2      -3.8224      2.00000
      3      -2.6595      2.00000
      4      -2.6595      2.00000
      5       0.9222      2.00000
      6       0.9222      2.00000
      7       2.3168      2.00000
      8       2.3168      2.00000
      9       4.5391      2.00000
     10       4.5391      2.00000
     11       7.0504     -0.00000
     12       7.0504     -0.00000
     13       8.8731     -0.00000
     14       8.8731     -0.00000
     15      10.0854     -0.00000
     16      10.0854     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.4071      2.00000
      2      -4.2745      2.00000
      3      -3.2819      2.00000
      4      -1.3502      2.00000
      5       2.6523      2.00000
      6       3.7670      2.00000
      7       4.2500      2.00000
      8       4.6285      2.00000
      9       4.6391      2.00000
     10       5.3398      2.03402
     11       5.9717     -0.06176
     12       6.3401     -0.00004
     13       6.3868     -0.00001
     14       7.7462     -0.00000
     15       8.2029     -0.00000
     16       8.6802     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2982      2.00000
      2      -4.1629      2.00000
      3      -3.2576      2.00000
      4      -1.3849      2.00000
      5       2.3244      2.00000
      6       2.9218      2.00000
      7       3.8005      2.00000
      8       4.4502      2.00000
      9       4.6675      2.00000
     10       5.4359      2.07064
     11       5.6545      1.27085
     12       6.4214     -0.00000
     13       7.6288     -0.00000
     14       7.9238     -0.00000
     15       8.5369     -0.00000
     16       9.1220     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9804      2.00000
      2      -3.8363      2.00000
      3      -3.2486      2.00000
      4      -1.5804      2.00000
      5       1.4751      2.00000
      6       2.2332      2.00000
      7       3.0564      2.00000
      8       3.6932      2.00000
      9       4.5942      2.00000
     10       4.7760      2.00000
     11       5.9901     -0.05389
     12       7.3118     -0.00000
     13       8.3794     -0.00000
     14       8.6974     -0.00000
     15       9.0749     -0.00000
     16       9.8621     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4885      2.00000
      2      -3.4499      2.00000
      3      -3.3078      2.00000
      4      -2.0485      2.00000
      5       1.0033      2.00000
      6       1.7718      2.00000
      7       2.2166      2.00000
      8       3.4051      2.00000
      9       4.0718      2.00000
     10       4.7577      2.00000
     11       6.4643     -0.00000
     12       7.4015     -0.00000
     13       8.6708     -0.00000
     14       9.0126     -0.00000
     15       9.6335     -0.00000
     16       9.9908     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9122      2.00000
      2      -3.9122      2.00000
      3      -2.6823      2.00000
      4      -2.6823      2.00000
      5       1.1447      2.00000
      6       1.1447      2.00000
      7       2.5652      2.00000
      8       2.5652      2.00000
      9       4.4751      2.00000
     10       4.4751      2.00000
     11       6.9705     -0.00000
     12       6.9705     -0.00000
     13       8.9365     -0.00000
     14       8.9365     -0.00000
     15       9.8038     -0.00000
     16       9.8038     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7746      2.00000
      2      -4.4382      2.00000
      3      -2.5885      2.00000
      4      -0.8538      2.00000
      5       2.4380      2.00000
      6       3.3433      2.00000
      7       3.5763      2.00000
      8       4.4528      2.00000
      9       4.6902      2.00000
     10       5.0076      2.00002
     11       6.0194     -0.04045
     12       7.1672     -0.00000
     13       7.2143     -0.00000
     14       7.9667     -0.00000
     15       8.8498     -0.00000
     16       9.0075     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6606      2.00000
      2      -4.3244      2.00000
      3      -2.6260      2.00000
      4      -0.9855      2.00000
      5       2.1646      2.00000
      6       2.7574      2.00000
      7       3.5903      2.00000
      8       4.2802      2.00000
      9       4.8821      2.00000
     10       5.2782      2.01384
     11       6.1333     -0.00705
     12       6.2635     -0.00035
     13       7.9782     -0.00000
     14       8.3500     -0.00000
     15       8.5023     -0.00000
     16       9.3284     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3241      2.00000
      2      -3.9895      2.00000
      3      -2.8349      2.00000
      4      -1.4053      2.00000
      5       1.5743      2.00000
      6       2.5162      2.00000
      7       3.3209      2.00000
      8       3.8512      2.00000
      9       4.7687      2.00000
     10       4.9554      2.00000
     11       6.0126     -0.04354
     12       6.8918     -0.00000
     13       7.9123     -0.00000
     14       8.2426     -0.00000
     15       9.2907     -0.00000
     16       9.5238     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7852      2.00000
      2      -3.4849      2.00000
      3      -3.3324      2.00000
      4      -2.0384      2.00000
      5       1.3927      2.00000
      6       2.5003      2.00000
      7       2.8145      2.00000
      8       3.6460      2.00000
      9       4.2301      2.00000
     10       4.7525      2.00000
     11       6.1931     -0.00202
     12       7.1767     -0.00000
     13       7.8553     -0.00000
     14       8.6185     -0.00000
     15       8.9048     -0.00000
     16       9.8315     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0948      2.00000
      2      -4.0948      2.00000
      3      -2.7626      2.00000
      4      -2.7626      2.00000
      5       1.7865      2.00000
      6       1.7865      2.00000
      7       3.2259      2.00000
      8       3.2259      2.00000
      9       4.3462      2.00000
     10       4.3462      2.00000
     11       6.7133     -0.00000
     12       6.7133     -0.00000
     13       8.2121     -0.00000
     14       8.2121     -0.00000
     15       9.5327     -0.00000
     16       9.5327     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -6.0237      2.00000
      2      -4.6160      2.00000
      3      -1.7984      2.00000
      4      -0.4862      2.00000
      5       2.4246      2.00000
      6       3.0584      2.00000
      7       3.1141      2.00000
      8       4.1374      2.00000
      9       4.2484      2.00000
     10       4.6340      2.00000
     11       6.6101     -0.00000
     12       7.6901     -0.00000
     13       7.8885     -0.00000
     14       8.2127     -0.00000
     15       9.1747     -0.00000
     16       9.3953     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9069      2.00000
      2      -4.4999      2.00000
      3      -1.9658      2.00000
      4      -0.7071      2.00000
      5       2.2786      2.00000
      6       2.7981      2.00000
      7       3.4900      2.00000
      8       3.5714      2.00000
      9       4.6405      2.00000
     10       5.0017      2.00001
     11       6.4596     -0.00000
     12       7.0495     -0.00000
     13       7.9413     -0.00000
     14       8.8350     -0.00000
     15       8.8624     -0.00000
     16       9.2916     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5603      2.00000
      2      -4.1571      2.00000
      3      -2.5217      2.00000
      4      -1.2654      2.00000
      5       1.9876      2.00000
      6       3.0309      2.00000
      7       3.2921      2.00000
      8       3.9574      2.00000
      9       4.6893      2.00000
     10       4.9353      2.00000
     11       6.2386     -0.00068
     12       6.4696     -0.00000
     13       8.0463     -0.00000
     14       8.0831     -0.00000
     15       8.3886     -0.00000
     16       9.6541     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9970      2.00000
      2      -3.6302      2.00000
      3      -3.3321      2.00000
      4      -2.0308      2.00000
      5       2.1165      2.00000
      6       3.4037      2.00000
      7       3.5558      2.00000
      8       3.7508      2.00000
      9       4.4290      2.00000
     10       4.6635      2.00000
     11       5.8677     -0.02412
     12       6.7165     -0.00000
     13       7.2121     -0.00000
     14       7.8588     -0.00000
     15       7.9735     -0.00000
     16       9.1694     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2486      2.00000
      2      -4.2486      2.00000
      3      -2.8531      2.00000
      4      -2.8531      2.00000
      5       2.7081      2.00000
      6       2.7081      2.00000
      7       3.9545      2.00000
      8       3.9545      2.00000
      9       4.3166      2.00000
     10       4.3166      2.00000
     11       6.1019     -0.01246
     12       6.1019     -0.01246
     13       7.4844     -0.00000
     14       7.4844     -0.00000
     15       8.3454     -0.00000
     16       8.3454     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.055 -67.795   0.033  -0.015  -0.000   0.053  -0.025  -0.000
-67.795 117.178  -0.054   0.025   0.000  -0.087   0.041   0.000
  0.033  -0.054   9.235   0.001  -0.000  14.708   0.002  -0.000
 -0.015   0.025   0.001   9.237  -0.000   0.002  14.712  -0.000
 -0.000   0.000  -0.000  -0.000   9.236  -0.000  -0.000  14.710
  0.053  -0.087  14.708   0.002  -0.000  23.433   0.003  -0.000
 -0.025   0.041   0.002  14.712  -0.000   0.003  23.440  -0.000
 -0.000   0.000  -0.000  -0.000  14.710  -0.000  -0.000  23.437
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.002   0.004  -0.000  -0.004   0.007  -0.000
  0.002  -0.003  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.004
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.007  -0.118   0.070   0.000   0.020  -0.016  -0.000   0.000   0.002  -0.001   0.000   0.002
  0.007   0.005   0.051  -0.025  -0.000  -0.013   0.007   0.000   0.000   0.000  -0.001   0.000   0.000
 -0.118   0.051   2.633  -0.001   0.000  -0.643  -0.018  -0.000  -0.000   0.003  -0.046   0.000  -0.012
  0.070  -0.025  -0.001   2.374   0.000  -0.018  -0.571   0.000   0.000   0.049  -0.102   0.000   0.005
  0.000   0.000   0.000   0.000   2.655   0.000   0.000  -0.672   0.120  -0.000   0.000   0.014   0.000
  0.020  -0.013  -0.643  -0.018   0.000   0.187   0.009   0.000   0.000  -0.000   0.010  -0.000   0.003
 -0.016   0.007  -0.018  -0.571   0.000   0.009   0.163   0.000   0.000  -0.012   0.024   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.672   0.000   0.000   0.199  -0.029  -0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.120   0.000   0.000  -0.029   0.017   0.000   0.000   0.003   0.000
  0.002   0.000   0.003   0.049   0.000  -0.000  -0.012   0.000   0.000   0.007  -0.002  -0.000   0.000
 -0.001  -0.001  -0.046  -0.102   0.000   0.010   0.024  -0.000   0.000  -0.002   0.014   0.000  -0.001
  0.000  -0.000  -0.000   0.000   0.014   0.000   0.000  -0.002   0.003   0.000   0.000   0.007   0.000
  0.002   0.000  -0.012   0.005  -0.000   0.003  -0.001   0.000  -0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1096: real time    0.1096
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.00125    -7.00125    -7.00125
  Ewald    -172.02476  -194.73811  -243.63058    -0.00000    -2.91572     0.00000
  Hartree    30.00164    20.86605    -6.88170    -0.00000    -2.60129    -0.00000
  E(xc)     -79.60045   -79.65289   -79.59567    -0.00000    -0.07067     0.00000
  Local    -165.96896  -136.02753   -59.36335     0.00000     4.79955     0.00000
  n-local   331.00461   331.21982   329.41082     0.32906     0.83114    -0.41860
  augment   -68.64488   -68.90812   -68.72351     0.00000    -0.19481     0.00000
  Kinetic   131.99464   133.72283   133.77497     0.71139     0.29404    -0.26896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23940    -0.51918    -2.01026     0.00000     0.14225     0.00000
  in kB      -2.81610    -6.10717   -23.64684     0.00000     1.67327     0.00000
  external pressure =      -10.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.20
      direct lattice vectors                 reciprocal lattice vectors
     4.308600966  0.000000000  0.000000000     0.232093900  0.000000000  0.000000000
     0.000000000  4.670607771 -0.537430397     0.000000000  0.211919039 -0.018996487
     0.000000000  0.600518989  6.699207485     0.000000000  0.017000777  0.147747433

  length of vectors
     4.308600966  4.701426207  6.726068984     0.232093900  0.212768761  0.148722327


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.385E-13 0.836E+01 -.257E+02   0.160E-14 -.130E+02 0.281E+02   -.139E-16 0.485E+01 -.248E+01   -.888E-15 -.928E-03 0.105E-02
   -.284E-13 -.113E+02 -.319E+02   0.330E-14 0.155E+02 0.361E+02   0.347E-17 -.417E+01 -.434E+01   0.165E-15 0.137E-02 0.983E-03
   -.509E-13 0.113E+02 0.319E+02   0.206E-14 -.155E+02 -.361E+02   -.347E-17 0.417E+01 0.434E+01   0.137E-15 -.137E-02 -.983E-03
   -.259E-13 -.836E+01 0.257E+02   -.529E-14 0.130E+02 -.281E+02   0.139E-16 -.485E+01 0.248E+01   0.790E-15 0.928E-03 -.105E-02
 -----------------------------------------------------------------------------------------------
   -.144E-12 0.141E-05 0.214E-04   0.167E-14 0.000E+00 0.711E-14   0.000E+00 -.178E-14 0.000E+00   0.204E-15 -.228E-08 -.213E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23145      3.65182      4.05639         0.000000      0.168168     -0.132912
      1.07715      0.93448      5.04259         0.000000      0.030891     -0.142098
      3.23145      4.33664      1.11918         0.000000     -0.030891      0.142098
      1.07715      1.61930      2.10538         0.000000     -0.168168      0.132912
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.12332644 eV

  energy  without entropy=      -16.12698243  energy(sigma->0) =      -16.12454510
 
 d Force = 0.1501972E-01[ 0.146E-01, 0.154E-01]  d Energy =-0.1043525E-01 0.255E-01
 d Force = 0.6474109E+00[ 0.756E+00, 0.539E+00]  d Ewald  =-0.3367796E+01 0.402E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0164
     LOOP+:  cpu time    6.5318: real time    6.6067


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0074
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8877: real time    0.8923
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9025: real time    0.9116

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.3088806E-01  (-0.3356327E+00)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.1908222 magnetization 

 Broyden mixing:
  rms(total) = 0.76023E-01    rms(broyden)= 0.76017E-01
  rms(prec ) = 0.14567E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.08772149
  Ewald energy   TEWEN  =      -613.06532214
  -Hartree energ DENC   =       -44.31232780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.11808028
  PAW double counting   =      1105.75742837     -890.10478116
  entropy T*S    EENTRO =         0.00340927
  eigenvalues    EBANDS =        16.97040087
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15421080 eV

  energy without entropy =      -16.15762007  energy(sigma->0) =      -16.15534722


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9715: real time    0.9763
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9850: real time    0.9992

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1042222E-01  (-0.1085953E-01)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.1943435 magnetization 

 Broyden mixing:
  rms(total) = 0.43831E-01    rms(broyden)= 0.43830E-01
  rms(prec ) = 0.84742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7636
  1.7636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.08772149
  Ewald energy   TEWEN  =      -613.06532214
  -Hartree energ DENC   =       -43.86521961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.10155585
  PAW double counting   =      1117.33166110     -901.67687010
  entropy T*S    EENTRO =         0.00313070
  eigenvalues    EBANDS =        16.51532525
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14378858 eV

  energy without entropy =      -16.14691928  energy(sigma->0) =      -16.14483215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9506: real time    0.9521
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9752

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.9036114E-02  (-0.1878460E-02)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2013738 magnetization 

 Broyden mixing:
  rms(total) = 0.91424E-02    rms(broyden)= 0.91423E-02
  rms(prec ) = 0.15438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6758
  1.1376  2.2139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.08772149
  Ewald energy   TEWEN  =      -613.06532214
  -Hartree energ DENC   =       -43.40629426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.07363743
  PAW double counting   =      1129.42130156     -913.77015291
  entropy T*S    EENTRO =         0.00283903
  eigenvalues    EBANDS =        16.04145163
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13475247 eV

  energy without entropy =      -16.13759149  energy(sigma->0) =      -16.13569881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9550: real time    0.9562
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9690: real time    0.9803

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.6527982E-04  (-0.2138734E-03)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2027660 magnetization 

 Broyden mixing:
  rms(total) = 0.65440E-02    rms(broyden)= 0.65439E-02
  rms(prec ) = 0.80753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2985
  2.1924  1.1715  0.5315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.08772149
  Ewald energy   TEWEN  =      -613.06532214
  -Hartree energ DENC   =       -43.35455256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.06827632
  PAW double counting   =      1128.76594745     -913.12029608
  entropy T*S    EENTRO =         0.00280382
  eigenvalues    EBANDS =        15.98981602
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13481775 eV

  energy without entropy =      -16.13762157  energy(sigma->0) =      -16.13575235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9608: real time    0.9620
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9765

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.9707660E-05  (-0.6346520E-05)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2027660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.08772149
  Ewald energy   TEWEN  =      -613.06532214
  -Hartree energ DENC   =       -43.35375606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.06798831
  PAW double counting   =      1125.71156075     -910.06907667
  entropy T*S    EENTRO =         0.00280808
  eigenvalues    EBANDS =        15.99188483
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13482745 eV

  energy without entropy =      -16.13763554  energy(sigma->0) =      -16.13576348


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -87.0280       2 -87.0648       3 -87.0648       4 -87.0280
 
 
 
 E-fermi :   5.8647     XC(G=0):  -9.0157     alpha+bet :-10.6432


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2555      2.00000
      2      -4.0082      2.00000
      3      -1.3704      2.00000
      4      -0.6497      2.00000
      5       1.9113      2.00000
      6       2.6588      2.00000
      7       3.1984      2.00000
      8       3.9757      2.00000
      9       4.5923      2.00000
     10       5.4699      2.01738
     11       7.7713     -0.00000
     12       7.7750     -0.00000
     13       8.4314     -0.00000
     14       8.8404     -0.00000
     15       8.9139     -0.00000
     16       9.2645     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1402      2.00000
      2      -3.8967      2.00000
      3      -1.7274      2.00000
      4      -0.6959      2.00000
      5       1.8187      2.00000
      6       2.7006      2.00000
      7       3.1438      2.00000
      8       4.2359      2.00000
      9       4.6543      2.00000
     10       5.1734      2.00001
     11       7.6608     -0.00000
     12       7.8901     -0.00000
     13       8.4586     -0.00000
     14       8.5321     -0.00000
     15       8.9209     -0.00000
     16       9.3885     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7972      2.00000
      2      -3.5685      2.00000
      3      -2.5685      2.00000
      4      -0.9609      2.00000
      5       1.6694      2.00000
      6       2.9383      2.00000
      7       3.2963      2.00000
      8       4.2952      2.00000
      9       4.7988      2.00000
     10       4.8090      2.00000
     11       7.0556     -0.00000
     12       7.2694     -0.00000
     13       8.4117     -0.00000
     14       8.5921     -0.00000
     15       9.1104     -0.00000
     16       9.3765     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2354      2.00000
      2      -3.5664      2.00000
      3      -3.0176      2.00000
      4      -1.5707      2.00000
      5       1.8681      2.00000
      6       3.1862      2.00000
      7       3.6248      2.00000
      8       3.7684      2.00000
      9       4.7286      2.00000
     10       4.9466      2.00000
     11       6.5612     -0.00001
     12       6.6581     -0.00000
     13       8.3601     -0.00000
     14       8.3633     -0.00000
     15       8.7929     -0.00000
     16       8.8648     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4756      2.00000
      2      -4.4756      2.00000
      3      -2.3293      2.00000
      4      -2.3293      2.00000
      5       2.4597      2.00000
      6       2.4597      2.00000
      7       4.1378      2.00000
      8       4.1378      2.00000
      9       4.4586      2.00000
     10       4.4586      2.00000
     11       6.6141     -0.00000
     12       6.6141     -0.00000
     13       7.9425     -0.00000
     14       7.9425     -0.00000
     15       8.8900     -0.00000
     16       8.8900     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1661      2.00000
      2      -3.9445      2.00000
      3      -1.8107      2.00000
      4      -0.5318      2.00000
      5       1.7273      2.00000
      6       2.7638      2.00000
      7       3.2493      2.00000
      8       4.4515      2.00000
      9       4.6662      2.00000
     10       5.1877      2.00002
     11       7.6672     -0.00000
     12       7.7237     -0.00000
     13       8.2007     -0.00000
     14       8.5365     -0.00000
     15       8.9778     -0.00000
     16       9.3085     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0518      2.00000
      2      -3.8337      2.00000
      3      -2.0153      2.00000
      4      -0.6673      2.00000
      5       1.6960      2.00000
      6       2.4442      2.00000
      7       3.6703      2.00000
      8       3.9691      2.00000
      9       4.9664      2.00000
     10       5.2395      2.00009
     11       6.8825     -0.00000
     12       7.6975     -0.00000
     13       8.6737     -0.00000
     14       8.7574     -0.00000
     15       8.9337     -0.00000
     16       9.3896     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7118      2.00000
      2      -3.5075      2.00000
      3      -2.6496      2.00000
      4      -1.0073      2.00000
      5       1.7262      2.00000
      6       2.1951      2.00000
      7       3.7564      2.00000
      8       4.2828      2.00000
      9       4.3866      2.00000
     10       5.0396      2.00000
     11       6.6189     -0.00000
     12       7.7035     -0.00000
     13       8.2496     -0.00000
     14       8.5699     -0.00000
     15       8.9998     -0.00000
     16       9.9515     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1573      2.00000
      2      -3.5402      2.00000
      3      -2.9722      2.00000
      4      -1.5791      2.00000
      5       1.8833      2.00000
      6       2.4937      2.00000
      7       3.2698      2.00000
      8       4.0879      2.00000
      9       4.2898      2.00000
     10       4.8000      2.00000
     11       6.6631     -0.00000
     12       7.4425     -0.00000
     13       8.1024     -0.00000
     14       8.2979     -0.00000
     15       8.8798     -0.00000
     16       9.7423     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4137      2.00000
      2      -4.4137      2.00000
      3      -2.2986      2.00000
      4      -2.2986      2.00000
      5       2.3950      2.00000
      6       2.3950      2.00000
      7       3.2451      2.00000
      8       3.2451      2.00000
      9       4.7258      2.00000
     10       4.7258      2.00000
     11       6.8077     -0.00000
     12       6.8077     -0.00000
     13       8.4280     -0.00000
     14       8.4280     -0.00000
     15       9.0126     -0.00000
     16       9.0126     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9085      2.00000
      2      -3.7948      2.00000
      3      -2.5661      2.00000
      4      -0.6229      2.00000
      5       1.4952      2.00000
      6       3.0667      2.00000
      7       3.6535      2.00000
      8       4.4571      2.00000
      9       4.8443      2.00000
     10       5.3949      2.00443
     11       6.9815     -0.00000
     12       7.2164     -0.00000
     13       7.7003     -0.00000
     14       8.5734     -0.00000
     15       8.9436     -0.00000
     16       9.4718     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7969      2.00000
      2      -3.6861      2.00000
      3      -2.6264      2.00000
      4      -0.7517      2.00000
      5       1.5898      2.00000
      6       2.2815      2.00000
      7       3.8509      2.00000
      8       4.4803      2.00000
      9       4.5810      2.00000
     10       5.4019      2.00511
     11       6.4288     -0.00049
     12       7.5399     -0.00000
     13       8.1139     -0.00000
     14       8.6456     -0.00000
     15       8.9902     -0.00000
     16       9.7161     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4672      2.00000
      2      -3.3678      2.00000
      3      -2.9043      2.00000
      4      -1.1100      2.00000
      5       1.6696      2.00000
      6       1.8622      2.00000
      7       3.1532      2.00000
      8       3.9126      2.00000
      9       4.3131      2.00000
     10       5.3259      2.00093
     11       6.7206     -0.00000
     12       7.1685     -0.00000
     13       8.3837     -0.00000
     14       8.8705     -0.00000
     15       9.8581     -0.00000
     16      10.0727     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9367      2.00000
      2      -3.5051      2.00000
      3      -2.8584      2.00000
      4      -1.6097      2.00000
      5       1.4858      2.00000
      6       2.2702      2.00000
      7       2.6667      2.00000
      8       3.3679      2.00000
      9       3.7201      2.00000
     10       4.7596      2.00000
     11       7.0834     -0.00000
     12       7.4770     -0.00000
     13       8.3010     -0.00000
     14       9.2426     -0.00000
     15       9.5626     -0.00000
     16      10.6053     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2486      2.00000
      2      -4.2486      2.00000
      3      -2.2324      2.00000
      4      -2.2324      2.00000
      5       1.8314      2.00000
      6       1.8314      2.00000
      7       2.9527      2.00000
      8       2.9527      2.00000
      9       3.9575      2.00000
     10       3.9575      2.00000
     11       7.5585     -0.00000
     12       7.5585     -0.00000
     13       8.4576     -0.00000
     14       8.4576     -0.00000
     15      10.3060     -0.00000
     16      10.3060     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5348      2.00000
      2      -3.8205      2.00000
      3      -3.0539      2.00000
      4      -0.9757      2.00000
      5       1.5633      2.00000
      6       3.5100      2.00000
      7       3.7806      2.00000
      8       4.2898      2.00000
      9       4.9318      2.00000
     10       6.0108      0.05989
     11       6.3122     -0.00689
     12       6.4880     -0.00010
     13       7.7047     -0.00000
     14       8.2420     -0.00000
     15       8.3665     -0.00000
     16       9.7988     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4284      2.00000
      2      -3.7275      2.00000
      3      -3.0349      2.00000
      4      -1.0205      2.00000
      5       1.6652      2.00000
      6       2.4541      2.00000
      7       3.6947      2.00000
      8       4.0314      2.00000
      9       4.7347      2.00000
     10       5.5526      2.04979
     11       6.5251     -0.00003
     12       7.4809     -0.00000
     13       7.6236     -0.00000
     14       8.2628     -0.00000
     15       9.1196     -0.00000
     16       9.8198     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1174      2.00000
      2      -3.5091      2.00000
      3      -2.9966      2.00000
      4      -1.2210      2.00000
      5       1.4895      2.00000
      6       1.9624      2.00000
      7       2.8031      2.00000
      8       3.4884      2.00000
      9       3.8556      2.00000
     10       5.1225      2.00000
     11       6.9173     -0.00000
     12       7.4670     -0.00000
     13       8.5714     -0.00000
     14       9.3441     -0.00000
     15       9.5594     -0.00000
     16      10.4313     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6326      2.00000
      2      -3.5670      2.00000
      3      -2.7349      2.00000
      4      -1.6340      2.00000
      5       1.0757      2.00000
      6       1.8677      2.00000
      7       2.5732      2.00000
      8       2.8698      2.00000
      9       3.6040      2.00000
     10       4.0729      2.00000
     11       6.7402     -0.00000
     12       7.7940     -0.00000
     13       8.8012     -0.00000
     14      10.3079     -0.00000
     15      10.6875     -0.00000
     16      10.7366     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0533      2.00000
      2      -4.0533      2.00000
      3      -2.1898      2.00000
      4      -2.1898      2.00000
      5       1.2507      2.00000
      6       1.2507      2.00000
      7       3.0175      2.00000
      8       3.0175      2.00000
      9       3.3023      2.00000
     10       3.3023      2.00000
     11       7.0911     -0.00000
     12       7.0911     -0.00000
     13       9.8356     -0.00000
     14       9.8356     -0.00000
     15      11.0234     -0.00000
     16      11.0234     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2880      2.00000
      2      -4.0591      2.00000
      3      -3.0653      2.00000
      4      -1.1826      2.00000
      5       1.6801      2.00000
      6       3.4703      2.00000
      7       3.8143      2.00000
      8       4.8078      2.00000
      9       4.9216      2.00000
     10       5.2535      2.00014
     11       6.3023     -0.00832
     12       6.9851     -0.00000
     13       7.4011     -0.00000
     14       8.0169     -0.00000
     15       8.0739     -0.00000
     16       9.9299     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1859      2.00000
      2      -3.9731      2.00000
      3      -3.0226      2.00000
      4      -1.1886      2.00000
      5       1.7657      2.00000
      6       2.6749      2.00000
      7       3.5220      2.00000
      8       3.6392      2.00000
      9       4.7845      2.00000
     10       5.9071      0.65016
     11       6.5129     -0.00005
     12       7.0662     -0.00000
     13       7.5195     -0.00000
     14       8.5249     -0.00000
     15       9.0557     -0.00000
     16       9.7015     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8908      2.00000
      2      -3.7622      2.00000
      3      -2.9131      2.00000
      4      -1.2847      2.00000
      5       1.5193      2.00000
      6       1.9396      2.00000
      7       2.6155      2.00000
      8       3.5595      2.00000
      9       3.6093      2.00000
     10       4.7840      2.00000
     11       6.9286     -0.00000
     12       8.2873     -0.00000
     13       8.4241     -0.00000
     14       8.7767     -0.00000
     15       9.9490     -0.00000
     16      10.4695     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4457      2.00000
      2      -3.6663      2.00000
      3      -2.6784      2.00000
      4      -1.6310      2.00000
      5       0.9472      2.00000
      6       1.5860      2.00000
      7       2.5375      2.00000
      8       2.9535      2.00000
      9       3.5248      2.00000
     10       3.7123      2.00000
     11       6.6118     -0.00000
     12       7.5768     -0.00000
     13       9.8458     -0.00000
     14      10.1088     -0.00000
     15      10.7018     -0.00000
     16      11.1230     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9596      2.00000
      2      -3.9596      2.00000
      3      -2.1857      2.00000
      4      -2.1857      2.00000
      5       1.0516      2.00000
      6       1.0516      2.00000
      7       2.8895      2.00000
      8       2.8895      2.00000
      9       3.2317      2.00000
     10       3.2317      2.00000
     11       6.8620     -0.00000
     12       6.8620     -0.00000
     13      10.6556     -0.00000
     14      10.6556     -0.00000
     15      11.0377     -0.00000
     16      11.0377     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1904      2.00000
      2      -4.2131      2.00000
      3      -1.3549      2.00000
      4      -0.4476      2.00000
      5       2.1455      2.00000
      6       2.7301      2.00000
      7       3.0577      2.00000
      8       3.8895      2.00000
      9       4.4269      2.00000
     10       5.6766      2.03557
     11       7.2333     -0.00000
     12       7.5131     -0.00000
     13       8.0990     -0.00000
     14       8.9657     -0.00000
     15       9.3225     -0.00000
     16       9.4032     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0753      2.00000
      2      -4.1006      2.00000
      3      -1.6976      2.00000
      4      -0.5561      2.00000
      5       2.0489      2.00000
      6       2.7690      2.00000
      7       3.0614      2.00000
      8       4.1237      2.00000
      9       4.4788      2.00000
     10       5.4874      2.02268
     11       7.2390     -0.00000
     12       7.7264     -0.00000
     13       7.9538     -0.00000
     14       8.5606     -0.00000
     15       9.0650     -0.00000
     16       9.6702     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7330      2.00000
      2      -3.7686      2.00000
      3      -2.5209      2.00000
      4      -0.9678      2.00000
      5       1.9585      2.00000
      6       2.9835      2.00000
      7       3.2991      2.00000
      8       4.4613      2.00000
      9       4.6369      2.00000
     10       4.9228      2.00000
     11       7.0172     -0.00000
     12       7.2383     -0.00000
     13       7.5757     -0.00000
     14       8.4629     -0.00000
     15       9.0421     -0.00000
     16       9.5022     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1729      2.00000
      2      -3.5275      2.00000
      3      -3.1906      2.00000
      4      -1.6909      2.00000
      5       2.2274      2.00000
      6       3.3289      2.00000
      7       3.7287      2.00000
      8       4.0164      2.00000
      9       4.6647      2.00000
     10       4.8682      2.00000
     11       6.4631     -0.00020
     12       6.5135     -0.00004
     13       7.7890     -0.00000
     14       8.2127     -0.00000
     15       8.4351     -0.00000
     16       8.8756     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4165      2.00000
      2      -4.4165      2.00000
      3      -2.4977      2.00000
      4      -2.4977      2.00000
      5       2.8310      2.00000
      6       2.8310      2.00000
      7       4.1837      2.00000
      8       4.1837      2.00000
      9       4.4835      2.00000
     10       4.4835      2.00000
     11       6.3788     -0.00168
     12       6.3788     -0.00168
     13       7.7898     -0.00000
     14       7.7898     -0.00000
     15       8.5007     -0.00000
     16       8.5007     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0996      2.00000
      2      -4.1555      2.00000
      3      -1.7364      2.00000
      4      -0.4306      2.00000
      5       1.9181      2.00000
      6       2.8398      2.00000
      7       3.1852      2.00000
      8       4.2957      2.00000
      9       4.4861      2.00000
     10       5.6390      2.06765
     11       6.9157     -0.00000
     12       7.6275     -0.00000
     13       8.3540     -0.00000
     14       8.4025     -0.00000
     15       9.0555     -0.00000
     16       9.2359     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9856      2.00000
      2      -4.0433      2.00000
      3      -1.9569      2.00000
      4      -0.5745      2.00000
      5       1.9182      2.00000
      6       2.4043      2.00000
      7       3.6415      2.00000
      8       3.8569      2.00000
      9       5.0545      2.00000
     10       5.4687      2.01704
     11       6.9631     -0.00000
     12       7.0555     -0.00000
     13       8.3170     -0.00000
     14       8.7240     -0.00000
     15       8.8568     -0.00000
     16       9.6372     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6466      2.00000
      2      -3.7118      2.00000
      3      -2.6011      2.00000
      4      -0.9973      2.00000
      5       2.0383      2.00000
      6       2.1169      2.00000
      7       3.6011      2.00000
      8       4.3790      2.00000
      9       4.8168      2.00000
     10       4.9747      2.00000
     11       6.5722     -0.00001
     12       7.3209     -0.00000
     13       8.1118     -0.00000
     14       8.1533     -0.00000
     15       9.0361     -0.00000
     16      10.0774     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0942      2.00000
      2      -3.4947      2.00000
      3      -3.1558      2.00000
      4      -1.6815      2.00000
      5       2.1949      2.00000
      6       2.4730      2.00000
      7       3.6606      2.00000
      8       4.1038      2.00000
      9       4.1942      2.00000
     10       4.8509      2.00000
     11       6.4769     -0.00013
     12       7.4257     -0.00000
     13       7.7491     -0.00000
     14       8.1361     -0.00000
     15       8.8351     -0.00000
     16       9.6219     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3547      2.00000
      2      -4.3547      2.00000
      3      -2.4625      2.00000
      4      -2.4625      2.00000
      5       2.6557      2.00000
      6       2.6557      2.00000
      7       3.3951      2.00000
      8       3.3951      2.00000
      9       4.6200      2.00000
     10       4.6200      2.00000
     11       6.7223     -0.00000
     12       6.7223     -0.00000
     13       8.2547     -0.00000
     14       8.2547     -0.00000
     15       8.8762     -0.00000
     16       8.8762     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8393      2.00000
      2      -4.0042      2.00000
      3      -2.4935      2.00000
      4      -0.6431      2.00000
      5       1.7424      2.00000
      6       3.1494      2.00000
      7       3.6386      2.00000
      8       4.6549      2.00000
      9       4.7466      2.00000
     10       5.4445      2.01138
     11       6.8900     -0.00000
     12       7.0124     -0.00000
     13       7.3443     -0.00000
     14       8.4188     -0.00000
     15       8.8641     -0.00000
     16       9.5488     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7282      2.00000
      2      -3.8934      2.00000
      3      -2.5625      2.00000
      4      -0.7588      2.00000
      5       1.8471      2.00000
      6       2.2691      2.00000
      7       3.6838      2.00000
      8       4.5808      2.00000
      9       5.0242      2.00000
     10       5.3802      2.00326
     11       6.3920     -0.00123
     12       6.9101     -0.00000
     13       8.0162     -0.00000
     14       8.6339     -0.00000
     15       8.8673     -0.00000
     16       9.7255     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4000      2.00000
      2      -3.5668      2.00000
      3      -2.8568      2.00000
      4      -1.1173      2.00000
      5       1.5897      2.00000
      6       2.1586      2.00000
      7       3.0099      2.00000
      8       4.0697      2.00000
      9       4.6239      2.00000
     10       5.3567      2.00193
     11       6.5971     -0.00000
     12       7.0358     -0.00000
     13       8.3629     -0.00000
     14       8.5770     -0.00000
     15       9.6687     -0.00000
     16       9.9824     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8728      2.00000
      2      -3.4540      2.00000
      3      -3.0449      2.00000
      4      -1.6869      2.00000
      5       1.4529      2.00000
      6       2.4246      2.00000
      7       2.9066      2.00000
      8       3.2517      2.00000
      9       4.0433      2.00000
     10       4.6738      2.00000
     11       7.1382     -0.00000
     12       7.4940     -0.00000
     13       8.3641     -0.00000
     14       9.0963     -0.00000
     15       9.2847     -0.00000
     16      10.1805     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1904      2.00000
      2      -4.1904      2.00000
      3      -2.3814      2.00000
      4      -2.3814      2.00000
      5       1.8559      2.00000
      6       1.8559      2.00000
      7       3.2656      2.00000
      8       3.2656      2.00000
      9       3.8636      2.00000
     10       3.8636      2.00000
     11       7.7000     -0.00000
     12       7.7000     -0.00000
     13       8.4066     -0.00000
     14       8.4066     -0.00000
     15       9.9545     -0.00000
     16       9.9545     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4607      2.00000
      2      -3.9436      2.00000
      3      -3.0847      2.00000
      4      -1.0696      2.00000
      5       1.8824      2.00000
      6       3.6019      2.00000
      7       4.1073      2.00000
      8       4.4515      2.00000
      9       4.7740      2.00000
     10       5.9333      0.45555
     11       6.1207     -0.07005
     12       6.5252     -0.00003
     13       7.1353     -0.00000
     14       8.0008     -0.00000
     15       8.2764     -0.00000
     16       9.9651     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3550      2.00000
      2      -3.8405      2.00000
      3      -3.0748      2.00000
      4      -1.1027      2.00000
      5       1.9576      2.00000
      6       2.4748      2.00000
      7       3.7907      2.00000
      8       4.2697      2.00000
      9       4.7845      2.00000
     10       5.5771      2.06062
     11       6.3909     -0.00127
     12       6.8531     -0.00000
     13       7.6972     -0.00000
     14       8.2430     -0.00000
     15       8.8917     -0.00000
     16       9.9295     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0466      2.00000
      2      -3.5631      2.00000
      3      -3.0884      2.00000
      4      -1.2787      2.00000
      5       1.4526      2.00000
      6       2.0981      2.00000
      7       2.9978      2.00000
      8       3.3491      2.00000
      9       4.3239      2.00000
     10       5.0020      2.00000
     11       6.8595     -0.00000
     12       7.4575     -0.00000
     13       8.8003     -0.00000
     14       9.1297     -0.00000
     15       9.3232     -0.00000
     16       9.9482     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5671      2.00000
      2      -3.5201      2.00000
      3      -2.9016      2.00000
      4      -1.7064      2.00000
      5       1.0142      2.00000
      6       1.8341      2.00000
      7       2.6309      2.00000
      8       3.0522      2.00000
      9       3.7847      2.00000
     10       4.1983      2.00000
     11       6.9841     -0.00000
     12       8.0970     -0.00000
     13       8.7259     -0.00000
     14       9.4560     -0.00000
     15      10.3137     -0.00000
     16      10.6294     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9965      2.00000
      2      -3.9965      2.00000
      3      -2.3154      2.00000
      4      -2.3154      2.00000
      5       1.2182      2.00000
      6       1.2182      2.00000
      7       2.9236      2.00000
      8       2.9236      2.00000
      9       3.6529      2.00000
     10       3.6529      2.00000
     11       7.4414     -0.00000
     12       7.4414     -0.00000
     13       9.3598     -0.00000
     14       9.3598     -0.00000
     15      10.6639     -0.00000
     16      10.6639     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.2134      2.00000
      2      -4.0653      2.00000
      3      -3.2367      2.00000
      4      -1.2778      2.00000
      5       2.0524      2.00000
      6       3.8758      2.00000
      7       3.8950      2.00000
      8       4.7613      2.00000
      9       4.9907      2.00000
     10       5.2461      2.00011
     11       6.1847     -0.04613
     12       6.5806     -0.00001
     13       6.9886     -0.00000
     14       7.8250     -0.00000
     15       8.0184     -0.00000
     16       9.7957     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1119      2.00000
      2      -3.9735      2.00000
      3      -3.1926      2.00000
      4      -1.2822      2.00000
      5       2.0612      2.00000
      6       2.7899      2.00000
      7       3.6074      2.00000
      8       3.9728      2.00000
      9       4.6516      2.00000
     10       5.8071      1.46601
     11       6.4987     -0.00007
     12       6.7365     -0.00000
     13       7.4163     -0.00000
     14       8.4392     -0.00000
     15       8.7801     -0.00000
     16       9.7093     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8192      2.00000
      2      -3.7416      2.00000
      3      -3.0785      2.00000
      4      -1.3770      2.00000
      5       1.5014      2.00000
      6       2.0709      2.00000
      7       2.8208      2.00000
      8       3.4140      2.00000
      9       4.1141      2.00000
     10       4.6099      2.00000
     11       6.9610     -0.00000
     12       8.1207     -0.00000
     13       8.6431     -0.00000
     14       8.8237     -0.00000
     15       9.3849     -0.00000
     16      10.2624     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3794      2.00000
      2      -3.6219      2.00000
      3      -2.8219      2.00000
      4      -1.7288      2.00000
      5       0.9218      2.00000
      6       1.5203      2.00000
      7       2.4403      2.00000
      8       3.3098      2.00000
      9       3.4880      2.00000
     10       4.0498      2.00000
     11       6.9038     -0.00000
     12       7.8789     -0.00000
     13       9.2817     -0.00000
     14       9.7837     -0.00000
     15      10.3233     -0.00000
     16      10.6913     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9037      2.00000
      2      -3.9037      2.00000
      3      -2.2972      2.00000
      4      -2.2972      2.00000
      5       0.9912      2.00000
      6       0.9912      2.00000
      7       2.6889      2.00000
      8       2.6889      2.00000
      9       3.7189      2.00000
     10       3.7189      2.00000
     11       7.2147     -0.00000
     12       7.2147     -0.00000
     13       9.7746     -0.00000
     14       9.7746     -0.00000
     15      10.8969     -0.00000
     16      10.8969     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4692      2.00000
      2      -3.8494      2.00000
      3      -3.2115      2.00000
      4      -1.0319      2.00000
      5       1.9679      2.00000
      6       3.5693      2.00000
      7       3.9598      2.00000
      8       4.4789      2.00000
      9       4.8984      2.00000
     10       5.9727      0.21726
     11       6.1912     -0.04312
     12       6.3461     -0.00347
     13       6.9343     -0.00000
     14       8.2317     -0.00000
     15       8.3602     -0.00000
     16       9.5306     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3629      2.00000
      2      -3.7484      2.00000
      3      -3.1907      2.00000
      4      -1.0824      2.00000
      5       1.9654      2.00000
      6       2.6101      2.00000
      7       3.7702      2.00000
      8       4.2381      2.00000
      9       4.6409      2.00000
     10       5.5378      2.04295
     11       6.3315     -0.00470
     12       7.0373     -0.00000
     13       7.9103     -0.00000
     14       8.0344     -0.00000
     15       8.7007     -0.00000
     16       9.8366     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0526      2.00000
      2      -3.4857      2.00000
      3      -3.1631      2.00000
      4      -1.3071      2.00000
      5       1.4542      2.00000
      6       2.3450      2.00000
      7       2.8280      2.00000
      8       3.3473      2.00000
      9       4.2993      2.00000
     10       4.9300      2.00000
     11       7.0219     -0.00000
     12       7.3635     -0.00000
     13       8.4624     -0.00000
     14       9.0513     -0.00000
     15       9.4380     -0.00000
     16      10.3995     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5699      2.00000
      2      -3.5191      2.00000
      3      -2.8772      2.00000
      4      -1.7505      2.00000
      5       1.0557      2.00000
      6       1.8205      2.00000
      7       2.5776      2.00000
      8       3.1440      2.00000
      9       3.8564      2.00000
     10       4.1100      2.00000
     11       7.0865     -0.00000
     12       7.7621     -0.00000
     13       8.6413     -0.00000
     14       9.8714     -0.00000
     15      10.1870     -0.00000
     16      10.5496     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9968      2.00000
      2      -3.9968      2.00000
      3      -2.3136      2.00000
      4      -2.3136      2.00000
      5       1.1929      2.00000
      6       1.1929      2.00000
      7       2.9604      2.00000
      8       2.9604      2.00000
      9       3.6728      2.00000
     10       3.6728      2.00000
     11       7.3622     -0.00000
     12       7.3622     -0.00000
     13       9.3960     -0.00000
     14       9.3960     -0.00000
     15      10.5442     -0.00000
     16      10.5442     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8444      2.00000
      2      -3.9533      2.00000
      3      -2.5999      2.00000
      4      -0.5865      2.00000
      5       1.8460      2.00000
      6       3.1292      2.00000
      7       3.5634      2.00000
      8       4.7357      2.00000
      9       4.8181      2.00000
     10       5.2936      2.00041
     11       6.7144     -0.00000
     12       7.1338     -0.00000
     13       7.2734     -0.00000
     14       8.2474     -0.00000
     15       9.0273     -0.00000
     16       9.5527     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7330      2.00000
      2      -3.8443      2.00000
      3      -2.6484      2.00000
      4      -0.7436      2.00000
      5       1.9067      2.00000
      6       2.3670      2.00000
      7       3.7679      2.00000
      8       4.4170      2.00000
      9       4.8472      2.00000
     10       5.4106      2.00608
     11       6.3163     -0.00636
     12       7.0509     -0.00000
     13       8.2013     -0.00000
     14       8.3210     -0.00000
     15       8.6878     -0.00000
     16       9.9583     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4038      2.00000
      2      -3.5244      2.00000
      3      -2.8922      2.00000
      4      -1.1720      2.00000
      5       1.6211      2.00000
      6       2.3560      2.00000
      7       3.0500      2.00000
      8       3.8223      2.00000
      9       4.7055      2.00000
     10       5.2268      2.00006
     11       6.4350     -0.00042
     12       7.4973     -0.00000
     13       8.0005     -0.00000
     14       8.3999     -0.00000
     15       9.8007     -0.00000
     16      10.1055     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8747      2.00000
      2      -3.4607      2.00000
      3      -3.0129      2.00000
      4      -1.7320      2.00000
      5       1.4457      2.00000
      6       2.5728      2.00000
      7       2.8439      2.00000
      8       3.1964      2.00000
      9       4.1965      2.00000
     10       4.5695      2.00000
     11       7.0640     -0.00000
     12       7.5490     -0.00000
     13       8.1517     -0.00000
     14       8.9820     -0.00000
     15       9.3046     -0.00000
     16      10.4191     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1907      2.00000
      2      -4.1907      2.00000
      3      -2.3797      2.00000
      4      -2.3797      2.00000
      5       1.7996      2.00000
      6       1.7996      2.00000
      7       3.4052      2.00000
      8       3.4052      2.00000
      9       3.8264      2.00000
     10       3.8264      2.00000
     11       7.6557     -0.00000
     12       7.6557     -0.00000
     13       8.2676     -0.00000
     14       8.2676     -0.00000
     15      10.0026     -0.00000
     16      10.0026     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.1018      2.00000
      2      -4.1376      2.00000
      3      -1.8160      2.00000
      4      -0.3644      2.00000
      5       1.9842      2.00000
      6       2.8308      2.00000
      7       3.1514      2.00000
      8       4.3903      2.00000
      9       4.5204      2.00000
     10       5.3830      2.00345
     11       7.0433     -0.00000
     12       7.6709     -0.00000
     13       8.0350     -0.00000
     14       8.1461     -0.00000
     15       9.5165     -0.00000
     16       9.5253     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9876      2.00000
      2      -4.0262      2.00000
      3      -2.0036      2.00000
      4      -0.5709      2.00000
      5       2.0013      2.00000
      6       2.4694      2.00000
      7       3.6203      2.00000
      8       3.8299      2.00000
      9       5.1187      2.00000
     10       5.2515      2.00013
     11       6.8022     -0.00000
     12       7.2899     -0.00000
     13       7.9756     -0.00000
     14       8.8173     -0.00000
     15       9.0653     -0.00000
     16       9.7401     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6482      2.00000
      2      -3.6986      2.00000
      3      -2.6056      2.00000
      4      -1.0425      2.00000
      5       1.9114      2.00000
      6       2.4501      2.00000
      7       3.6379      2.00000
      8       4.1433      2.00000
      9       4.7137      2.00000
     10       5.0729      2.00000
     11       6.4443     -0.00033
     12       7.4782     -0.00000
     13       8.0378     -0.00000
     14       8.3856     -0.00000
     15       8.7153     -0.00000
     16       9.9959     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0951      2.00000
      2      -3.5013      2.00000
      3      -3.1363      2.00000
      4      -1.7044      2.00000
      5       2.0101      2.00000
      6       2.9027      2.00000
      7       3.3670      2.00000
      8       4.1048      2.00000
      9       4.3854      2.00000
     10       4.7488      2.00000
     11       6.3920     -0.00123
     12       7.4926     -0.00000
     13       8.0126     -0.00000
     14       8.1933     -0.00000
     15       8.2350     -0.00000
     16       9.5835     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3549      2.00000
      2      -4.3549      2.00000
      3      -2.4617      2.00000
      4      -2.4617      2.00000
      5       2.5541      2.00000
      6       2.5541      2.00000
      7       3.5784      2.00000
      8       3.5784      2.00000
      9       4.5734      2.00000
     10       4.5734      2.00000
     11       6.7019     -0.00000
     12       6.7019     -0.00000
     13       8.2572     -0.00000
     14       8.2572     -0.00000
     15       8.7204     -0.00000
     16       8.7204     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0622      2.00000
      2      -4.5350      2.00000
      3      -1.3115      2.00000
      4      -0.2204      2.00000
      5       2.6973      2.00000
      6       2.8740      2.00000
      7       3.1340      2.00000
      8       3.7412      2.00000
      9       4.1446      2.00000
     10       4.8080      2.00000
     11       7.1238     -0.00000
     12       7.4853     -0.00000
     13       8.2051     -0.00000
     14       9.0985     -0.00000
     15       9.4652     -0.00000
     16       9.5391     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9477      2.00000
      2      -4.4209      2.00000
      3      -1.6378      2.00000
      4      -0.4282      2.00000
      5       2.5930      2.00000
      6       2.8581      2.00000
      7       3.2668      2.00000
      8       3.9169      2.00000
      9       4.1865      2.00000
     10       4.9894      2.00000
     11       6.9277     -0.00000
     12       7.8573     -0.00000
     13       8.0227     -0.00000
     14       8.3837     -0.00000
     15       9.2732     -0.00000
     16       9.6677     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6071      2.00000
      2      -4.0833      2.00000
      3      -2.4324      2.00000
      4      -1.0461      2.00000
      5       2.6136      2.00000
      6       3.0381      2.00000
      7       3.5742      2.00000
      8       4.2129      2.00000
      9       4.3679      2.00000
     10       5.3052      2.00055
     11       6.2275     -0.02778
     12       7.1284     -0.00000
     13       7.4606     -0.00000
     14       8.3810     -0.00000
     15       8.9097     -0.00000
     16       9.2567     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0507      2.00000
      2      -3.5873      2.00000
      3      -3.3253      2.00000
      4      -1.9052      2.00000
      5       2.9921      2.00000
      6       3.4739      2.00000
      7       3.9891      2.00000
      8       4.3851      2.00000
      9       4.5217      2.00000
     10       4.8490      2.00000
     11       6.1730     -0.05153
     12       6.3473     -0.00338
     13       6.8293     -0.00000
     14       7.9769     -0.00000
     15       8.1851     -0.00000
     16       8.3591     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3025      2.00000
      2      -4.3025      2.00000
      3      -2.7693      2.00000
      4      -2.7693      2.00000
      5       3.6023      2.00000
      6       3.6023      2.00000
      7       4.2484      2.00000
      8       4.2484      2.00000
      9       4.4363      2.00000
     10       4.4363      2.00000
     11       6.1555     -0.05926
     12       6.1555     -0.05926
     13       7.1639     -0.00000
     14       7.1639     -0.00000
     15       7.9466     -0.00000
     16       7.9466     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9707      2.00000
      2      -4.4704      2.00000
      3      -1.6951      2.00000
      4      -0.2979      2.00000
      5       2.4999      2.00000
      6       2.9842      2.00000
      7       3.2977      2.00000
      8       4.1107      2.00000
      9       4.2128      2.00000
     10       5.0028      2.00000
     11       6.7759     -0.00000
     12       7.6660     -0.00000
     13       8.3132     -0.00000
     14       8.4235     -0.00000
     15       8.9793     -0.00000
     16       9.4114     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8572      2.00000
      2      -4.3568      2.00000
      3      -1.9034      2.00000
      4      -0.5104      2.00000
      5       2.3983      2.00000
      6       2.6616      2.00000
      7       3.5105      2.00000
      8       3.8954      2.00000
      9       4.7441      2.00000
     10       5.2269      2.00006
     11       6.6192     -0.00000
     12       7.0946     -0.00000
     13       8.2030     -0.00000
     14       8.8031     -0.00000
     15       8.9323     -0.00000
     16       9.4821     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5202      2.00000
      2      -4.0208      2.00000
      3      -2.5176      2.00000
      4      -1.0869      2.00000
      5       2.1203      2.00000
      6       2.9247      2.00000
      7       3.3378      2.00000
      8       4.4133      2.00000
      9       4.8440      2.00000
     10       5.2717      2.00023
     11       6.2260     -0.02836
     12       6.5610     -0.00001
     13       8.0516     -0.00000
     14       8.3797     -0.00000
     15       8.5891     -0.00000
     16       9.9025     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9718      2.00000
      2      -3.5290      2.00000
      3      -3.3116      2.00000
      4      -1.8913      2.00000
      5       2.3162      2.00000
      6       3.2846      2.00000
      7       3.6131      2.00000
      8       4.0969      2.00000
      9       4.6104      2.00000
     10       4.9124      2.00000
     11       6.3317     -0.00469
     12       6.5663     -0.00001
     13       7.5304     -0.00000
     14       7.7975     -0.00000
     15       8.3108     -0.00000
     16       9.4808     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2413      2.00000
      2      -4.2413      2.00000
      3      -2.7278      2.00000
      4      -2.7278      2.00000
      5       2.9051      2.00000
      6       2.9051      2.00000
      7       3.9616      2.00000
      8       3.9616      2.00000
      9       4.4877      2.00000
     10       4.4877      2.00000
     11       6.6241     -0.00000
     12       6.6241     -0.00000
     13       7.3273     -0.00000
     14       7.3273     -0.00000
     15       8.6981     -0.00000
     16       8.6981     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7070      2.00000
      2      -4.2955      2.00000
      3      -2.4701      2.00000
      4      -0.6935      2.00000
      5       2.5001      2.00000
      6       3.2972      2.00000
      7       3.7293      2.00000
      8       4.4042      2.00000
      9       4.5798      2.00000
     10       5.4746      2.01871
     11       6.2004     -0.03898
     12       7.0639     -0.00000
     13       7.3381     -0.00000
     14       8.2685     -0.00000
     15       8.8664     -0.00000
     16       9.1774     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5967      2.00000
      2      -4.1835      2.00000
      3      -2.5313      2.00000
      4      -0.8187      2.00000
      5       2.2876      2.00000
      6       2.6178      2.00000
      7       3.5724      2.00000
      8       4.6570      2.00000
      9       5.0174      2.00000
     10       5.5119      2.03170
     11       6.0955     -0.06923
     12       6.3484     -0.00331
     13       7.8944     -0.00000
     14       8.6405     -0.00000
     15       8.8338     -0.00000
     16       9.3925     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2710      2.00000
      2      -3.8528      2.00000
      3      -2.7978      2.00000
      4      -1.2267      2.00000
      5       1.6168      2.00000
      6       2.5471      2.00000
      7       3.2580      2.00000
      8       4.0789      2.00000
      9       5.0076      2.00000
     10       5.3254      2.00092
     11       6.3022     -0.00832
     12       6.5727     -0.00001
     13       8.2039     -0.00000
     14       8.6571     -0.00000
     15       9.2126     -0.00000
     16       9.7688     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7494      2.00000
      2      -3.3961      2.00000
      3      -3.2839      2.00000
      4      -1.8777      2.00000
      5       1.4733      2.00000
      6       2.5853      2.00000
      7       2.9195      2.00000
      8       3.6953      2.00000
      9       4.3600      2.00000
     10       4.9820      2.00000
     11       6.6368     -0.00000
     12       7.2574     -0.00000
     13       8.1082     -0.00000
     14       8.6478     -0.00000
     15       9.1561     -0.00000
     16      10.2913     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0788      2.00000
      2      -4.0788      2.00000
      3      -2.6264      2.00000
      4      -2.6264      2.00000
      5       1.8992      2.00000
      6       1.8992      2.00000
      7       3.3236      2.00000
      8       3.3236      2.00000
      9       4.4466      2.00000
     10       4.4466      2.00000
     11       7.2094     -0.00000
     12       7.2094     -0.00000
     13       8.1479     -0.00000
     14       8.1479     -0.00000
     15       9.9367     -0.00000
     16       9.9367     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3191      2.00000
      2      -4.1313      2.00000
      3      -3.1735      2.00000
      4      -1.2131      2.00000
      5       2.7397      2.00000
      6       3.7616      2.00000
      7       4.3236      2.00000
      8       4.5862      2.00000
      9       4.7301      2.00000
     10       5.7157      1.94917
     11       6.0681     -0.05358
     12       6.2252     -0.02868
     13       6.4362     -0.00040
     14       7.7895     -0.00000
     15       8.1967     -0.00000
     16       9.0244     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2146      2.00000
      2      -4.0216      2.00000
      3      -3.1604      2.00000
      4      -1.2438      2.00000
      5       2.5165      2.00000
      6       2.6919      2.00000
      7       3.8840      2.00000
      8       4.4716      2.00000
      9       5.1465      2.00000
     10       5.5149      2.03292
     11       5.8525      1.10301
     12       6.2645     -0.01605
     13       7.5361     -0.00000
     14       8.0461     -0.00000
     15       8.8558     -0.00000
     16       9.2678     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9101      2.00000
      2      -3.7007      2.00000
      3      -3.1824      2.00000
      4      -1.4238      2.00000
      5       1.5228      2.00000
      6       2.1801      2.00000
      7       3.1823      2.00000
      8       3.7211      2.00000
      9       4.6862      2.00000
     10       5.1636      2.00001
     11       6.1678     -0.05393
     12       7.3596     -0.00000
     13       8.6337     -0.00000
     14       9.0774     -0.00000
     15       9.2406     -0.00000
     16       9.5955     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4398      2.00000
      2      -3.4306      2.00000
      3      -3.1603      2.00000
      4      -1.8819      2.00000
      5       1.0361      2.00000
      6       1.8145      2.00000
      7       2.3266      2.00000
      8       3.4426      2.00000
      9       4.1911      2.00000
     10       4.9758      2.00000
     11       6.7040     -0.00000
     12       8.0086     -0.00000
     13       8.5294     -0.00000
     14       9.1060     -0.00000
     15      10.0237     -0.00000
     16      10.2788     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8874      2.00000
      2      -3.8874      2.00000
      3      -2.5292      2.00000
      4      -2.5292      2.00000
      5       1.2086      2.00000
      6       1.2086      2.00000
      7       2.6464      2.00000
      8       2.6464      2.00000
      9       4.5941      2.00000
     10       4.5941      2.00000
     11       7.3923     -0.00000
     12       7.3923     -0.00000
     13       8.8534     -0.00000
     14       8.8534     -0.00000
     15      10.4538     -0.00000
     16      10.4538     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0571      2.00000
      2      -4.1381      2.00000
      3      -3.4509      2.00000
      4      -1.4479      2.00000
      5       2.9231      2.00000
      6       4.0782      2.00000
      7       4.6211      2.00000
      8       4.6246      2.00000
      9       4.9844      2.00000
     10       5.1449      2.00000
     11       5.7714      1.70228
     12       6.0289      0.00958
     13       6.7306     -0.00000
     14       7.3005     -0.00000
     15       7.9131     -0.00000
     16       8.8376     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9574      2.00000
      2      -4.0340      2.00000
      3      -3.4091      2.00000
      4      -1.4486      2.00000
      5       2.6191      2.00000
      6       2.9478      2.00000
      7       3.9103      2.00000
      8       4.2990      2.00000
      9       4.8314      2.00000
     10       5.6035      2.06909
     11       5.8276      1.30777
     12       6.6055     -0.00000
     13       7.0131     -0.00000
     14       8.2273     -0.00000
     15       8.7657     -0.00000
     16       8.9567     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6709      2.00000
      2      -3.7465      2.00000
      3      -3.3146      2.00000
      4      -1.5367      2.00000
      5       1.6234      2.00000
      6       2.0483      2.00000
      7       2.8615      2.00000
      8       4.0672      2.00000
      9       4.3514      2.00000
     10       4.8836      2.00000
     11       6.1988     -0.03969
     12       8.0787     -0.00000
     13       8.2665     -0.00000
     14       8.9878     -0.00000
     15       9.4673     -0.00000
     16       9.8030     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2455      2.00000
      2      -3.5409      2.00000
      3      -3.0729      2.00000
      4      -1.8951      2.00000
      5       0.9562      2.00000
      6       1.4770      2.00000
      7       2.1294      2.00000
      8       3.2051      2.00000
      9       4.3528      2.00000
     10       4.8812      2.00000
     11       6.7204     -0.00000
     12       8.0089     -0.00000
     13       8.9125     -0.00000
     14       9.3693     -0.00000
     15       9.8826     -0.00000
     16      10.3391     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7961      2.00000
      2      -3.7961      2.00000
      3      -2.4930      2.00000
      4      -2.4930      2.00000
      5       0.9631      2.00000
      6       0.9631      2.00000
      7       2.3853      2.00000
      8       2.3853      2.00000
      9       4.6861      2.00000
     10       4.6861      2.00000
     11       7.3656     -0.00000
     12       7.3656     -0.00000
     13       9.1209     -0.00000
     14       9.1209     -0.00000
     15      10.3089     -0.00000
     16      10.3089     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3271      2.00000
      2      -4.0802      2.00000
      3      -3.2402      2.00000
      4      -1.1906      2.00000
      5       2.8100      2.00000
      6       3.7284      2.00000
      7       4.3072      2.00000
      8       4.6715      2.00000
      9       4.7328      2.00000
     10       5.4538      2.01335
     11       6.0161      0.04346
     12       6.3331     -0.00456
     13       6.4847     -0.00011
     14       7.8133     -0.00000
     15       8.2453     -0.00000
     16       8.9603     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2220      2.00000
      2      -3.9718      2.00000
      3      -3.2214      2.00000
      4      -1.2298      2.00000
      5       2.3601      2.00000
      6       2.9998      2.00000
      7       3.9278      2.00000
      8       4.4475      2.00000
      9       4.7762      2.00000
     10       5.5035      2.02841
     11       5.8823      0.85194
     12       6.4161     -0.00068
     13       7.7275     -0.00000
     14       7.9266     -0.00000
     15       8.7396     -0.00000
     16       9.2619     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9157      2.00000
      2      -3.6546      2.00000
      3      -3.2261      2.00000
      4      -1.4350      2.00000
      5       1.4993      2.00000
      6       2.3094      2.00000
      7       3.0814      2.00000
      8       3.8727      2.00000
      9       4.6572      2.00000
     10       4.9262      2.00000
     11       6.2377     -0.02410
     12       7.4619     -0.00000
     13       8.5682     -0.00000
     14       8.9170     -0.00000
     15       9.1096     -0.00000
     16       9.9488     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4423      2.00000
      2      -3.4313      2.00000
      3      -3.1451      2.00000
      4      -1.9043      2.00000
      5       1.0509      2.00000
      6       1.8235      2.00000
      7       2.2941      2.00000
      8       3.4847      2.00000
      9       4.2753      2.00000
     10       4.8817      2.00000
     11       6.7271     -0.00000
     12       7.6720     -0.00000
     13       8.8822     -0.00000
     14       9.2523     -0.00000
     15       9.8234     -0.00000
     16      10.1377     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8876      2.00000
      2      -3.8876      2.00000
      3      -2.5281      2.00000
      4      -2.5281      2.00000
      5       1.1947      2.00000
      6       1.1947      2.00000
      7       2.6598      2.00000
      8       2.6598      2.00000
      9       4.6369      2.00000
     10       4.6369      2.00000
     11       7.2310     -0.00000
     12       7.2310     -0.00000
     13       9.1794     -0.00000
     14       9.1794     -0.00000
     15      10.0296     -0.00000
     16      10.0296     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7116      2.00000
      2      -4.2708      2.00000
      3      -2.5247      2.00000
      4      -0.6609      2.00000
      5       2.5888      2.00000
      6       3.2786      2.00000
      7       3.6805      2.00000
      8       4.4548      2.00000
      9       4.7881      2.00000
     10       5.0710      2.00000
     11       6.2248     -0.02883
     12       7.2181     -0.00000
     13       7.2451     -0.00000
     14       8.0678     -0.00000
     15       8.9594     -0.00000
     16       9.3535     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6009      2.00000
      2      -4.1600      2.00000
      3      -2.5745      2.00000
      4      -0.8068      2.00000
      5       2.2008      2.00000
      6       2.8637      2.00000
      7       3.6745      2.00000
      8       4.4110      2.00000
      9       4.9221      2.00000
     10       5.4004      2.00496
     11       6.1759     -0.05019
     12       6.4040     -0.00092
     13       8.0202     -0.00000
     14       8.5485     -0.00000
     15       8.6495     -0.00000
     16       9.5563     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2743      2.00000
      2      -3.8339      2.00000
      3      -2.8125      2.00000
      4      -1.2522      2.00000
      5       1.6169      2.00000
      6       2.6210      2.00000
      7       3.4956      2.00000
      8       3.9044      2.00000
      9       4.9309      2.00000
     10       5.1141      2.00000
     11       6.1413     -0.06476
     12       7.0179     -0.00000
     13       8.1213     -0.00000
     14       8.3931     -0.00000
     15       9.4940     -0.00000
     16       9.6780     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7510      2.00000
      2      -3.4136      2.00000
      3      -3.2519      2.00000
      4      -1.9007      2.00000
      5       1.4662      2.00000
      6       2.6058      2.00000
      7       2.9142      2.00000
      8       3.7819      2.00000
      9       4.4128      2.00000
     10       4.8988      2.00000
     11       6.4111     -0.00077
     12       7.3931     -0.00000
     13       8.0502     -0.00000
     14       8.8522     -0.00000
     15       9.1106     -0.00000
     16      10.0159     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0790      2.00000
      2      -4.0790      2.00000
      3      -2.6255      2.00000
      4      -2.6255      2.00000
      5       1.8701      2.00000
      6       1.8701      2.00000
      7       3.3553      2.00000
      8       3.3553      2.00000
      9       4.5165      2.00000
     10       4.5165      2.00000
     11       6.9413     -0.00000
     12       6.9413     -0.00000
     13       8.4536     -0.00000
     14       8.4536     -0.00000
     15       9.7323     -0.00000
     16       9.7323     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9726      2.00000
      2      -4.4613      2.00000
      3      -1.7361      2.00000
      4      -0.2637      2.00000
      5       2.5637      2.00000
      6       2.9761      2.00000
      7       3.2538      2.00000
      8       4.2342      2.00000
      9       4.2665      2.00000
     10       4.7728      2.00000
     11       6.7753     -0.00000
     12       7.8133     -0.00000
     13       7.9428     -0.00000
     14       8.2787     -0.00000
     15       9.5169     -0.00000
     16       9.5749     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8589      2.00000
      2      -4.3482      2.00000
      3      -1.9276      2.00000
      4      -0.5085      2.00000
      5       2.3423      2.00000
      6       2.8990      2.00000
      7       3.5972      2.00000
      8       3.6762      2.00000
      9       4.7530      2.00000
     10       5.1327      2.00000
     11       6.5740     -0.00001
     12       7.1330     -0.00000
     13       8.0423     -0.00000
     14       8.9233     -0.00000
     15       9.0188     -0.00000
     16       9.6048     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5215      2.00000
      2      -4.0142      2.00000
      3      -2.5190      2.00000
      4      -1.1093      2.00000
      5       2.0735      2.00000
      6       3.1564      2.00000
      7       3.4620      2.00000
      8       4.1312      2.00000
      9       4.8180      2.00000
     10       5.0996      2.00000
     11       6.3285     -0.00500
     12       6.6333     -0.00000
     13       8.1980     -0.00000
     14       8.2798     -0.00000
     15       8.5488     -0.00000
     16       9.8195     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9726      2.00000
      2      -3.5346      2.00000
      3      -3.2985      2.00000
      4      -1.9030      2.00000
      5       2.2419      2.00000
      6       3.5393      2.00000
      7       3.6943      2.00000
      8       3.9150      2.00000
      9       4.6346      2.00000
     10       4.8329      2.00000
     11       6.0481     -0.02847
     12       6.8627     -0.00000
     13       7.4209     -0.00000
     14       8.0412     -0.00000
     15       8.1806     -0.00000
     16       9.3416     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2414      2.00000
      2      -4.2414      2.00000
      3      -2.7273      2.00000
      4      -2.7273      2.00000
      5       2.8440      2.00000
      6       2.8440      2.00000
      7       4.0605      2.00000
      8       4.0605      2.00000
      9       4.5561      2.00000
     10       4.5561      2.00000
     11       6.2887     -0.01064
     12       6.2887     -0.01064
     13       7.6868     -0.00000
     14       7.6868     -0.00000
     15       8.5306     -0.00000
     16       8.5306     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.013 -67.724   0.033  -0.018  -0.000   0.052  -0.029  -0.000
-67.724 117.055  -0.054   0.029   0.000  -0.086   0.047   0.000
  0.033  -0.054   9.227   0.001  -0.000  14.696   0.002  -0.000
 -0.018   0.029   0.001   9.230  -0.000   0.002  14.700  -0.000
 -0.000   0.000  -0.000  -0.000   9.229  -0.000  -0.000  14.698
  0.052  -0.086  14.696   0.002  -0.000  23.414   0.003  -0.000
 -0.029   0.047   0.002  14.700  -0.000   0.003  23.421  -0.000
 -0.000   0.000  -0.000  -0.000  14.698  -0.000  -0.000  23.418
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.002  -0.004  -0.003   0.004  -0.000  -0.004   0.007  -0.000
  0.002  -0.003  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.115   0.069   0.000   0.020  -0.013   0.000   0.000   0.002  -0.000   0.000   0.003
  0.009   0.005   0.050  -0.029  -0.000  -0.013   0.008   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.115   0.050   2.646  -0.033   0.000  -0.646  -0.005   0.000   0.000  -0.002  -0.042  -0.000  -0.010
  0.069  -0.029  -0.033   2.464   0.000  -0.005  -0.605   0.000   0.000   0.054  -0.112   0.000   0.007
 -0.000   0.000   0.000   0.000   2.688   0.000  -0.000  -0.687   0.117   0.000   0.000   0.012   0.000
  0.020  -0.013  -0.646  -0.005   0.000   0.188   0.005   0.000   0.000   0.001   0.009   0.000   0.003
 -0.013   0.008  -0.005  -0.605  -0.000   0.005   0.175   0.000   0.000  -0.013   0.027   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.687   0.000  -0.000   0.205  -0.029   0.000   0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.117   0.000   0.000  -0.029   0.017   0.000   0.000   0.003   0.000
  0.002   0.000  -0.002   0.054   0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.000  -0.000  -0.042  -0.112   0.000   0.009   0.027   0.000  -0.000  -0.003   0.015   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.012  -0.000   0.000  -0.001   0.003  -0.000   0.000   0.007   0.000
  0.003   0.000  -0.010   0.007  -0.000   0.003  -0.001  -0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1098: real time    0.1098
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.08772    -7.08772    -7.08772
  Ewald    -173.38989  -196.74931  -242.92646    -0.00000    -4.03273     0.00000
  Hartree    29.60662    21.01865    -7.28261    -0.00000    -2.25667    -0.00000
  E(xc)     -79.68533   -79.76337   -79.84875     0.00000    -0.03652     0.00000
  Local    -164.22038  -134.39726   -60.01882     0.00000     5.37564    -0.00000
  n-local   331.00091   331.25955   330.75942     0.36837     0.55336    -0.45073
  augment   -68.48925   -68.85306   -68.82011    -0.00000    -0.21129     0.00000
  Kinetic   131.81085   134.39222   134.38629     0.76398     0.65779    -0.29812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.45419    -0.18030    -0.83877     0.00000     0.04958     0.00000
  in kB      -5.40868    -2.14705    -9.98841     0.00000     0.59041     0.00000
  external pressure =       -5.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      134.54
      direct lattice vectors                 reciprocal lattice vectors
     4.367626481  0.000000000  0.000000000     0.228957308  0.000000000  0.000000000
     0.000000000  4.614197773 -0.462565998     0.000000000  0.214476837 -0.022399953
     0.000000000  0.690017303  6.606832029     0.000000000  0.015016227  0.149790178

  length of vectors
     4.367626481  4.637325564  6.642766994     0.228957308  0.215643390  0.150540973


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.371E-13 0.828E+01 -.269E+02   0.122E-14 -.128E+02 0.295E+02   0.000E+00 0.465E+01 -.256E+01   -.346E-15 -.278E-02 -.301E-02
   -.379E-13 -.957E+01 -.325E+02   0.123E-14 0.136E+02 0.370E+02   0.000E+00 -.398E+01 -.446E+01   -.418E-15 0.334E-02 -.303E-02
   -.450E-13 0.957E+01 0.325E+02   -.671E-15 -.136E+02 -.370E+02   0.000E+00 0.398E+01 0.446E+01   0.708E-16 -.334E-02 0.303E-02
   -.206E-13 -.828E+01 0.269E+02   -.953E-15 0.128E+02 -.295E+02   0.000E+00 -.465E+01 0.256E+01   -.707E-16 0.278E-02 0.301E-02
 -----------------------------------------------------------------------------------------------
   -.141E-12 0.184E-05 0.209E-04   0.828E-15 0.178E-14 -.711E-14   0.000E+00 0.888E-15 -.133E-14   -.764E-15 0.294E-08 0.358E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.27572      3.64335      4.06443         0.000000      0.106647     -0.026141
      1.09191      0.96032      4.96148         0.000000      0.059446      0.024071
      3.27572      4.34389      1.18278         0.000000     -0.059446     -0.024071
      1.09191      1.66086      2.07983         0.000000     -0.106647      0.026141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.13482745 eV

  energy  without entropy=      -16.13763554  energy(sigma->0) =      -16.13576348
 
 d Force =-0.1160869E-01[-0.122E-01,-0.111E-01]  d Energy = 0.1150102E-01-0.231E-01
 d Force =-0.7040303E+00[-0.633E+00,-0.775E+00]  d Ewald  = 0.2672341E+01-0.338E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.9825: real time    5.0513


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0081
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8807: real time    0.8856
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8956: real time    0.9056

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4084055E-02  (-0.1167870E-01)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2017146 magnetization 

 Broyden mixing:
  rms(total) = 0.12059E-01    rms(broyden)= 0.12057E-01
  rms(prec ) = 0.22521E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10820864
  Ewald energy   TEWEN  =      -613.65645583
  -Hartree energ DENC   =       -43.34356413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.06110001
  PAW double counting   =      1122.23378746     -906.59433887
  entropy T*S    EENTRO =         0.00350043
  eigenvalues    EBANDS =        16.58469422
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13890180 eV

  energy without entropy =      -16.14240223  energy(sigma->0) =      -16.14006861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9747: real time    0.9761
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9886: real time    1.0001

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.1014855E-03  (-0.3702743E-03)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2009125 magnetization 

 Broyden mixing:
  rms(total) = 0.74047E-02    rms(broyden)= 0.74046E-02
  rms(prec ) = 0.13393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7425
  1.7425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10820864
  Ewald energy   TEWEN  =      -613.65645583
  -Hartree energ DENC   =       -43.28999108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.05575545
  PAW double counting   =      1123.76536440     -908.12653688
  entropy T*S    EENTRO =         0.00347992
  eigenvalues    EBANDS =        16.52651968
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13880031 eV

  energy without entropy =      -16.14228024  energy(sigma->0) =      -16.13996029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9044: real time    0.9090
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9181: real time    0.9327

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.1884986E-03  (-0.4263317E-04)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2022714 magnetization 

 Broyden mixing:
  rms(total) = 0.17395E-02    rms(broyden)= 0.17395E-02
  rms(prec ) = 0.29398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6073
  1.0238  2.1907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10820864
  Ewald energy   TEWEN  =      -613.65645583
  -Hartree energ DENC   =       -43.23178769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04701742
  PAW double counting   =      1126.86695339     -911.22896734
  entropy T*S    EENTRO =         0.00346261
  eigenvalues    EBANDS =        16.46062555
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13861182 eV

  energy without entropy =      -16.14207442  energy(sigma->0) =      -16.13976602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0134
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9481: real time    0.9576
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9830

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2649006E-07  (-0.4817227E-05)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2025620 magnetization 

 Broyden mixing:
  rms(total) = 0.11438E-02    rms(broyden)= 0.11438E-02
  rms(prec ) = 0.14319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4501
  2.2185  1.0660  1.0660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10820864
  Ewald energy   TEWEN  =      -613.65645583
  -Hartree energ DENC   =       -43.22519409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04519084
  PAW double counting   =      1126.84304194     -911.20607773
  entropy T*S    EENTRO =         0.00346605
  eigenvalues    EBANDS =        16.45322380
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13861179 eV

  energy without entropy =      -16.14207783  energy(sigma->0) =      -16.13976714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5864: real time    0.5875
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5913: real time    0.6022

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9450878E-07  (-0.2137068E-06)
 number of electron      20.0000022 magnetization 
 augmentation part       -3.2025620 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.10820864
  Ewald energy   TEWEN  =      -613.65645583
  -Hartree energ DENC   =       -43.22377928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.04469840
  PAW double counting   =      1126.34850399     -910.71223284
  entropy T*S    EENTRO =         0.00346673
  eigenvalues    EBANDS =        16.45200882
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.13861188 eV

  energy without entropy =      -16.14207862  energy(sigma->0) =      -16.13976746


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.9977       2 -87.0339       3 -87.0339       4 -86.9977
 
 
 
 E-fermi :   5.8932     XC(G=0):  -9.0285     alpha+bet :-10.6740


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2453      2.00000
      2      -3.9924      2.00000
      3      -1.3348      2.00000
      4      -0.6371      2.00000
      5       1.9371      2.00000
      6       2.7125      2.00000
      7       3.2006      2.00000
      8       4.0006      2.00000
      9       4.6501      2.00000
     10       5.4848      2.01393
     11       7.7860     -0.00000
     12       7.7998     -0.00000
     13       8.4713     -0.00000
     14       8.8786     -0.00000
     15       8.9617     -0.00000
     16       9.2966     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1291      2.00000
      2      -3.8798      2.00000
      3      -1.6895      2.00000
      4      -0.6782      2.00000
      5       1.8466      2.00000
      6       2.7360      2.00000
      7       3.1459      2.00000
      8       4.2642      2.00000
      9       4.6917      2.00000
     10       5.1938      2.00001
     11       7.6944     -0.00000
     12       7.9168     -0.00000
     13       8.4970     -0.00000
     14       8.5555     -0.00000
     15       8.9550     -0.00000
     16       9.4422     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7829      2.00000
      2      -3.5483      2.00000
      3      -2.5311      2.00000
      4      -0.9312      2.00000
      5       1.6899      2.00000
      6       2.9538      2.00000
      7       3.2976      2.00000
      8       4.3151      2.00000
      9       4.8151      2.00000
     10       4.8343      2.00000
     11       7.0908     -0.00000
     12       7.2939     -0.00000
     13       8.4332     -0.00000
     14       8.6283     -0.00000
     15       9.1472     -0.00000
     16       9.4315     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2163      2.00000
      2      -3.5343      2.00000
      3      -2.9923      2.00000
      4      -1.5358      2.00000
      5       1.8806      2.00000
      6       3.2035      2.00000
      7       3.6306      2.00000
      8       3.7725      2.00000
      9       4.7377      2.00000
     10       4.9615      2.00000
     11       6.5937     -0.00001
     12       6.6723     -0.00000
     13       8.3923     -0.00000
     14       8.4106     -0.00000
     15       8.8292     -0.00000
     16       8.8946     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4502      2.00000
      2      -4.4502      2.00000
      3      -2.2982      2.00000
      4      -2.2982      2.00000
      5       2.4734      2.00000
      6       2.4734      2.00000
      7       4.1403      2.00000
      8       4.1403      2.00000
      9       4.4702      2.00000
     10       4.4702      2.00000
     11       6.6327     -0.00000
     12       6.6327     -0.00000
     13       7.9833     -0.00000
     14       7.9833     -0.00000
     15       8.9242     -0.00000
     16       8.9242     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1564      2.00000
      2      -3.9296      2.00000
      3      -1.7848      2.00000
      4      -0.5091      2.00000
      5       1.7497      2.00000
      6       2.8168      2.00000
      7       3.2540      2.00000
      8       4.4870      2.00000
      9       4.7227      2.00000
     10       5.1972      2.00001
     11       7.6997     -0.00000
     12       7.7556     -0.00000
     13       8.2415     -0.00000
     14       8.5813     -0.00000
     15       9.0137     -0.00000
     16       9.3466     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0410      2.00000
      2      -3.8176      2.00000
      3      -1.9849      2.00000
      4      -0.6420      2.00000
      5       1.7172      2.00000
      6       2.4727      2.00000
      7       3.6829      2.00000
      8       4.0085      2.00000
      9       4.9836      2.00000
     10       5.2737      2.00011
     11       6.9248     -0.00000
     12       7.7281     -0.00000
     13       8.7262     -0.00000
     14       8.7854     -0.00000
     15       8.9677     -0.00000
     16       9.4352     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6979      2.00000
      2      -3.4880      2.00000
      3      -2.6149      2.00000
      4      -0.9760      2.00000
      5       1.7444      2.00000
      6       2.2083      2.00000
      7       3.7746      2.00000
      8       4.3043      2.00000
      9       4.3968      2.00000
     10       5.0627      2.00000
     11       6.6556     -0.00000
     12       7.7247     -0.00000
     13       8.3005     -0.00000
     14       8.6095     -0.00000
     15       9.0283     -0.00000
     16       9.9954     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1385      2.00000
      2      -3.5087      2.00000
      3      -2.9476      2.00000
      4      -1.5445      2.00000
      5       1.8940      2.00000
      6       2.5053      2.00000
      7       3.2839      2.00000
      8       4.1045      2.00000
      9       4.3087      2.00000
     10       4.8073      2.00000
     11       6.6893     -0.00000
     12       7.4579     -0.00000
     13       8.1363     -0.00000
     14       8.3364     -0.00000
     15       8.9132     -0.00000
     16       9.7788     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3886      2.00000
      2      -4.3886      2.00000
      3      -2.2679      2.00000
      4      -2.2679      2.00000
      5       2.4062      2.00000
      6       2.4062      2.00000
      7       3.2580      2.00000
      8       3.2580      2.00000
      9       4.7404      2.00000
     10       4.7404      2.00000
     11       6.8241     -0.00000
     12       6.8241     -0.00000
     13       8.4612     -0.00000
     14       8.4612     -0.00000
     15       9.0459     -0.00000
     16       9.0459     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8999      2.00000
      2      -3.7826      2.00000
      3      -2.5451      2.00000
      4      -0.5912      2.00000
      5       1.5040      2.00000
      6       3.1179      2.00000
      7       3.6798      2.00000
      8       4.4637      2.00000
      9       4.8968      2.00000
     10       5.4408      2.00627
     11       7.0358     -0.00000
     12       7.2644     -0.00000
     13       7.7419     -0.00000
     14       8.6232     -0.00000
     15       8.9935     -0.00000
     16       9.5124     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7873      2.00000
      2      -3.6727      2.00000
      3      -2.6027      2.00000
      4      -0.7178      2.00000
      5       1.5992      2.00000
      6       2.3118      2.00000
      7       3.8871      2.00000
      8       4.4952      2.00000
      9       4.6131      2.00000
     10       5.4400      2.00618
     11       6.4794     -0.00027
     12       7.5809     -0.00000
     13       8.1816     -0.00000
     14       8.6942     -0.00000
     15       9.0327     -0.00000
     16       9.7544     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4544      2.00000
      2      -3.3508      2.00000
      3      -2.8749      2.00000
      4      -1.0743      2.00000
      5       1.6871      2.00000
      6       1.8731      2.00000
      7       3.1778      2.00000
      8       3.9407      2.00000
      9       4.3316      2.00000
     10       5.3474      2.00078
     11       6.7674     -0.00000
     12       7.1953     -0.00000
     13       8.4453     -0.00000
     14       8.9113     -0.00000
     15       9.8949     -0.00000
     16      10.1116     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9188      2.00000
      2      -3.4757      2.00000
      3      -2.8356      2.00000
      4      -1.5750      2.00000
      5       1.4963      2.00000
      6       2.2840      2.00000
      7       2.6822      2.00000
      8       3.3905      2.00000
      9       3.7408      2.00000
     10       4.7863      2.00000
     11       7.1006     -0.00000
     12       7.5023     -0.00000
     13       8.3395     -0.00000
     14       9.2737     -0.00000
     15       9.5943     -0.00000
     16      10.6329     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2244      2.00000
      2      -4.2244      2.00000
      3      -2.2028      2.00000
      4      -2.2028      2.00000
      5       1.8427      2.00000
      6       1.8427      2.00000
      7       2.9685      2.00000
      8       2.9685      2.00000
      9       3.9827      2.00000
     10       3.9827      2.00000
     11       7.5785     -0.00000
     12       7.5785     -0.00000
     13       8.4810     -0.00000
     14       8.4810     -0.00000
     15      10.3376     -0.00000
     16      10.3376     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5287      2.00000
      2      -3.8105      2.00000
      3      -3.0343      2.00000
      4      -0.9390      2.00000
      5       1.5627      2.00000
      6       3.5576      2.00000
      7       3.7874      2.00000
      8       4.3345      2.00000
      9       4.9791      2.00000
     10       6.0711     -0.01915
     11       6.3668     -0.00409
     12       6.5420     -0.00004
     13       7.7575     -0.00000
     14       8.2997     -0.00000
     15       8.4298     -0.00000
     16       9.8536     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4212      2.00000
      2      -3.7159      2.00000
      3      -3.0141      2.00000
      4      -0.9825      2.00000
      5       1.6659      2.00000
      6       2.4884      2.00000
      7       3.7124      2.00000
      8       4.0611      2.00000
      9       4.7800      2.00000
     10       5.6003      2.05843
     11       6.5838     -0.00001
     12       7.5259     -0.00000
     13       7.6913     -0.00000
     14       8.3299     -0.00000
     15       9.1656     -0.00000
     16       9.8753     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1066      2.00000
      2      -3.4909      2.00000
      3      -2.9746      2.00000
      4      -1.1816      2.00000
      5       1.5094      2.00000
      6       1.9679      2.00000
      7       2.8295      2.00000
      8       3.5232      2.00000
      9       3.8699      2.00000
     10       5.1645      2.00000
     11       6.9512     -0.00000
     12       7.5198     -0.00000
     13       8.6225     -0.00000
     14       9.4160     -0.00000
     15       9.5997     -0.00000
     16      10.4733     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6163      2.00000
      2      -3.5403      2.00000
      3      -2.7137      2.00000
      4      -1.5981      2.00000
      5       1.0881      2.00000
      6       1.8877      2.00000
      7       2.5835      2.00000
      8       2.8966      2.00000
      9       3.6225      2.00000
     10       4.1081      2.00000
     11       6.7658     -0.00000
     12       7.8297     -0.00000
     13       8.8357     -0.00000
     14      10.3351     -0.00000
     15      10.7218     -0.00000
     16      10.7896     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0304      2.00000
      2      -4.0303      2.00000
      3      -2.1614      2.00000
      4      -2.1614      2.00000
      5       1.2646      2.00000
      6       1.2646      2.00000
      7       3.0374      2.00000
      8       3.0374      2.00000
      9       3.3266      2.00000
     10       3.3266      2.00000
     11       7.1188     -0.00000
     12       7.1188     -0.00000
     13       9.8589     -0.00000
     14       9.8589     -0.00000
     15      11.0507     -0.00000
     16      11.0507     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2846      2.00000
      2      -4.0456      2.00000
      3      -3.0495      2.00000
      4      -1.1438      2.00000
      5       1.6759      2.00000
      6       3.4781      2.00000
      7       3.8580      2.00000
      8       4.8563      2.00000
      9       4.9792      2.00000
     10       5.3079      2.00028
     11       6.3559     -0.00511
     12       7.0356     -0.00000
     13       7.4793     -0.00000
     14       8.0644     -0.00000
     15       8.1439     -0.00000
     16       9.9893     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1812      2.00000
      2      -3.9579      2.00000
      3      -3.0058      2.00000
      4      -1.1489      2.00000
      5       1.7631      2.00000
      6       2.7089      2.00000
      7       3.5314      2.00000
      8       3.6810      2.00000
      9       4.8280      2.00000
     10       5.9586      0.47762
     11       6.5842     -0.00001
     12       7.1298     -0.00000
     13       7.5638     -0.00000
     14       8.5994     -0.00000
     15       9.1044     -0.00000
     16       9.7632     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8823      2.00000
      2      -3.7419      2.00000
      3      -2.8942      2.00000
      4      -1.2440      2.00000
      5       1.5399      2.00000
      6       1.9467      2.00000
      7       2.6409      2.00000
      8       3.5923      2.00000
      9       3.6220      2.00000
     10       4.8337      2.00000
     11       6.9642     -0.00000
     12       8.3564     -0.00000
     13       8.4717     -0.00000
     14       8.8382     -0.00000
     15       9.9809     -0.00000
     16      10.5395     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4309      2.00000
      2      -3.6404      2.00000
      3      -2.6576      2.00000
      4      -1.5943      2.00000
      5       0.9599      2.00000
      6       1.6078      2.00000
      7       2.5526      2.00000
      8       2.9738      2.00000
      9       3.5456      2.00000
     10       3.7480      2.00000
     11       6.6399     -0.00000
     12       7.6139     -0.00000
     13       9.8843     -0.00000
     14      10.1551     -0.00000
     15      10.7488     -0.00000
     16      11.1557     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9373      2.00000
      2      -3.9373      2.00000
      3      -2.1577      2.00000
      4      -2.1577      2.00000
      5       1.0663      2.00000
      6       1.0663      2.00000
      7       2.9217      2.00000
      8       2.9217      2.00000
      9       3.2445      2.00000
     10       3.2445      2.00000
     11       6.8913     -0.00000
     12       6.8913     -0.00000
     13      10.6744     -0.00000
     14      10.6744     -0.00000
     15      11.0841     -0.00000
     16      11.0841     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1795      2.00000
      2      -4.1998      2.00000
      3      -1.3185      2.00000
      4      -0.4309      2.00000
      5       2.1701      2.00000
      6       2.7843      2.00000
      7       3.0584      2.00000
      8       3.9091      2.00000
      9       4.4833      2.00000
     10       5.7012      2.04087
     11       7.2549     -0.00000
     12       7.5379     -0.00000
     13       8.1333     -0.00000
     14       9.0044     -0.00000
     15       9.3546     -0.00000
     16       9.4500     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0635      2.00000
      2      -4.0862      2.00000
      3      -1.6591      2.00000
      4      -0.5341      2.00000
      5       2.0741      2.00000
      6       2.8034      2.00000
      7       3.0646      2.00000
      8       4.1481      2.00000
      9       4.5139      2.00000
     10       5.5139      2.02203
     11       7.2657     -0.00000
     12       7.7652     -0.00000
     13       7.9886     -0.00000
     14       8.5883     -0.00000
     15       9.1015     -0.00000
     16       9.7237     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7181      2.00000
      2      -3.7510      2.00000
      3      -2.4828      2.00000
      4      -0.9359      2.00000
      5       1.9762      2.00000
      6       2.9961      2.00000
      7       3.3062      2.00000
      8       4.4849      2.00000
      9       4.6527      2.00000
     10       4.9438      2.00000
     11       7.0542     -0.00000
     12       7.2619     -0.00000
     13       7.5982     -0.00000
     14       8.5086     -0.00000
     15       9.0766     -0.00000
     16       9.5542     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1531      2.00000
      2      -3.4956      2.00000
      3      -3.1670      2.00000
      4      -1.6572      2.00000
      5       2.2404      2.00000
      6       3.3404      2.00000
      7       3.7403      2.00000
      8       4.0283      2.00000
      9       4.6709      2.00000
     10       4.8842      2.00000
     11       6.4875     -0.00022
     12       6.5338     -0.00006
     13       7.8170     -0.00000
     14       8.2520     -0.00000
     15       8.4669     -0.00000
     16       8.9185     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3903      2.00000
      2      -4.3903      2.00000
      3      -2.4690      2.00000
      4      -2.4690      2.00000
      5       2.8469      2.00000
      6       2.8469      2.00000
      7       4.1863      2.00000
      8       4.1863      2.00000
      9       4.4971      2.00000
     10       4.4971      2.00000
     11       6.3977     -0.00209
     12       6.3977     -0.00209
     13       7.8205     -0.00000
     14       7.8205     -0.00000
     15       8.5387     -0.00000
     16       8.5387     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0887      2.00000
      2      -4.1444      2.00000
      3      -1.7090      2.00000
      4      -0.4039      2.00000
      5       1.9401      2.00000
      6       2.8939      2.00000
      7       3.1943      2.00000
      8       4.3256      2.00000
      9       4.5401      2.00000
     10       5.6509      2.07086
     11       6.9274     -0.00000
     12       7.6577     -0.00000
     13       8.3994     -0.00000
     14       8.4410     -0.00000
     15       9.1008     -0.00000
     16       9.2794     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9736      2.00000
      2      -4.0310      2.00000
      3      -1.9252      2.00000
      4      -0.5455      2.00000
      5       1.9395      2.00000
      6       2.4315      2.00000
      7       3.6639      2.00000
      8       3.8921      2.00000
      9       5.0829      2.00000
     10       5.4868      2.01441
     11       7.0015     -0.00000
     12       7.0735     -0.00000
     13       8.3610     -0.00000
     14       8.7546     -0.00000
     15       8.8986     -0.00000
     16       9.6946     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6316      2.00000
      2      -3.6961      2.00000
      3      -2.5656      2.00000
      4      -0.9640      2.00000
      5       2.0568      2.00000
      6       2.1300      2.00000
      7       3.6268      2.00000
      8       4.3918      2.00000
      9       4.8406      2.00000
     10       4.9916      2.00000
     11       6.6067     -0.00001
     12       7.3354     -0.00000
     13       8.1393     -0.00000
     14       8.1987     -0.00000
     15       9.0744     -0.00000
     16      10.1171     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0743      2.00000
      2      -3.4626      2.00000
      3      -3.1345      2.00000
      4      -1.6486      2.00000
      5       2.2035      2.00000
      6       2.4901      2.00000
      7       3.6795      2.00000
      8       4.1205      2.00000
      9       4.2139      2.00000
     10       4.8661      2.00000
     11       6.5039     -0.00014
     12       7.4383     -0.00000
     13       7.7687     -0.00000
     14       8.1647     -0.00000
     15       8.8697     -0.00000
     16       9.6456     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3286      2.00000
      2      -4.3286      2.00000
      3      -2.4352      2.00000
      4      -2.4352      2.00000
      5       2.6698      2.00000
      6       2.6698      2.00000
      7       3.4082      2.00000
      8       3.4082      2.00000
      9       4.6424      2.00000
     10       4.6424      2.00000
     11       6.7380     -0.00000
     12       6.7380     -0.00000
     13       8.2759     -0.00000
     14       8.2759     -0.00000
     15       8.9013     -0.00000
     16       8.9013     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8292      2.00000
      2      -3.9965      2.00000
      3      -2.4724      2.00000
      4      -0.6085      2.00000
      5       1.7559      2.00000
      6       3.2021      2.00000
      7       3.6682      2.00000
      8       4.7042      2.00000
      9       4.7703      2.00000
     10       5.4639      2.00969
     11       6.9082     -0.00000
     12       7.0624     -0.00000
     13       7.3904     -0.00000
     14       8.4785     -0.00000
     15       8.9197     -0.00000
     16       9.5817     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2      -3.8846      2.00000
      3      -2.5385      2.00000
      4      -0.7229      2.00000
      5       1.8619      2.00000
      6       2.3015      2.00000
      7       3.7229      2.00000
      8       4.6070      2.00000
      9       5.0435      2.00000
     10       5.4120      2.00349
     11       6.4406     -0.00075
     12       6.9325     -0.00000
     13       8.0833     -0.00000
     14       8.6726     -0.00000
     15       8.9136     -0.00000
     16       9.7692     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3857      2.00000
      2      -3.5545      2.00000
      3      -2.8269      2.00000
      4      -1.0813      2.00000
      5       1.6081      2.00000
      6       2.1760      2.00000
      7       3.0385      2.00000
      8       4.0957      2.00000
      9       4.6381      2.00000
     10       5.3867      2.00200
     11       6.6430     -0.00000
     12       7.0490     -0.00000
     13       8.4160     -0.00000
     14       8.5977     -0.00000
     15       9.7020     -0.00000
     16      10.0323     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8534      2.00000
      2      -3.4234      2.00000
      3      -3.0268      2.00000
      4      -1.6545      2.00000
      5       1.4635      2.00000
      6       2.4458      2.00000
      7       2.9262      2.00000
      8       3.2761      2.00000
      9       4.0639      2.00000
     10       4.7067      2.00000
     11       7.1514     -0.00000
     12       7.5108     -0.00000
     13       8.3817     -0.00000
     14       9.1251     -0.00000
     15       9.3094     -0.00000
     16      10.1999     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1648      2.00000
      2      -4.1648      2.00000
      3      -2.3559      2.00000
      4      -2.3559      2.00000
      5       1.8683      2.00000
      6       1.8683      2.00000
      7       3.2900      2.00000
      8       3.2900      2.00000
      9       3.8896      2.00000
     10       3.8897      2.00000
     11       7.7079     -0.00000
     12       7.7079     -0.00000
     13       8.4294     -0.00000
     14       8.4294     -0.00000
     15       9.9692     -0.00000
     16       9.9692     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4528      2.00000
      2      -3.9383      2.00000
      3      -3.0650      2.00000
      4      -1.0334      2.00000
      5       1.8917      2.00000
      6       3.6513      2.00000
      7       4.1240      2.00000
      8       4.4886      2.00000
      9       4.8185      2.00000
     10       5.9859      0.30098
     11       6.1669     -0.06571
     12       6.5780     -0.00001
     13       7.1638     -0.00000
     14       8.0695     -0.00000
     15       8.3422     -0.00000
     16      10.0141     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3460      2.00000
      2      -3.8338      2.00000
      3      -3.0535      2.00000
      4      -1.0655      2.00000
      5       1.9689      2.00000
      6       2.5114      2.00000
      7       3.8265      2.00000
      8       4.2800      2.00000
      9       4.8208      2.00000
     10       5.6276      2.06809
     11       6.4533     -0.00054
     12       6.8844     -0.00000
     13       7.7560     -0.00000
     14       8.3015     -0.00000
     15       8.9426     -0.00000
     16       9.9792     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0340      2.00000
      2      -3.5505      2.00000
      3      -3.0650      2.00000
      4      -1.2410      2.00000
      5       1.4750      2.00000
      6       2.1164      2.00000
      7       3.0204      2.00000
      8       3.3825      2.00000
      9       4.3356      2.00000
     10       5.0469      2.00000
     11       6.8874     -0.00000
     12       7.5034     -0.00000
     13       8.8461     -0.00000
     14       9.1581     -0.00000
     15       9.3876     -0.00000
     16       9.9904     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5490      2.00000
      2      -3.4930      2.00000
      3      -2.8845      2.00000
      4      -1.6733      2.00000
      5       1.0279      2.00000
      6       1.8558      2.00000
      7       2.6587      2.00000
      8       3.0715      2.00000
      9       3.8165      2.00000
     10       4.2218      2.00000
     11       7.0035     -0.00000
     12       8.1215     -0.00000
     13       8.7488     -0.00000
     14       9.4770     -0.00000
     15      10.3461     -0.00000
     16      10.6827     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9720      2.00000
      2      -3.9720      2.00000
      3      -2.2911      2.00000
      4      -2.2911      2.00000
      5       1.2330      2.00000
      6       1.2330      2.00000
      7       2.9565      2.00000
      8       2.9565      2.00000
      9       3.6717      2.00000
     10       3.6717      2.00000
     11       7.4605     -0.00000
     12       7.4605     -0.00000
     13       9.3714     -0.00000
     14       9.3714     -0.00000
     15      10.6950     -0.00000
     16      10.6950     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.2091      2.00000
      2      -4.0543      2.00000
      3      -3.2201      2.00000
      4      -1.2434      2.00000
      5       2.0561      2.00000
      6       3.8876      2.00000
      7       3.9392      2.00000
      8       4.8081      2.00000
      9       5.0482      2.00000
     10       5.2996      2.00022
     11       6.2405     -0.03395
     12       6.6255     -0.00000
     13       7.0491     -0.00000
     14       7.8734     -0.00000
     15       8.0858     -0.00000
     16       9.8390     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1063      2.00000
      2      -3.9607      2.00000
      3      -3.1752      2.00000
      4      -1.2468      2.00000
      5       2.0696      2.00000
      6       2.8232      2.00000
      7       3.6400      2.00000
      8       3.9941      2.00000
      9       4.6921      2.00000
     10       5.8586      1.28815
     11       6.5646     -0.00002
     12       6.7903     -0.00000
     13       7.4603     -0.00000
     14       8.5137     -0.00000
     15       8.8224     -0.00000
     16       9.7590     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8096      2.00000
      2      -3.7226      2.00000
      3      -3.0602      2.00000
      4      -1.3403      2.00000
      5       1.5231      2.00000
      6       2.0926      2.00000
      7       2.8423      2.00000
      8       3.4413      2.00000
      9       4.1294      2.00000
     10       4.6585      2.00000
     11       6.9953     -0.00000
     12       8.1711     -0.00000
     13       8.6954     -0.00000
     14       8.8806     -0.00000
     15       9.4217     -0.00000
     16      10.3162     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3636      2.00000
      2      -3.5952      2.00000
      3      -2.8037      2.00000
      4      -1.6955      2.00000
      5       0.9365      2.00000
      6       1.5434      2.00000
      7       2.4660      2.00000
      8       3.3228      2.00000
      9       3.5256      2.00000
     10       4.0689      2.00000
     11       6.9337     -0.00000
     12       7.9147     -0.00000
     13       9.2971     -0.00000
     14       9.8156     -0.00000
     15      10.3768     -0.00000
     16      10.7326     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8803      2.00000
      2      -3.8803      2.00000
      3      -2.2722      2.00000
      4      -2.2722      2.00000
      5       1.0075      2.00000
      6       1.0075      2.00000
      7       2.7199      2.00000
      8       2.7199      2.00000
      9       3.7346      2.00000
     10       3.7346      2.00000
     11       7.2453     -0.00000
     12       7.2453     -0.00000
     13       9.7869     -0.00000
     14       9.7869     -0.00000
     15      10.9391     -0.00000
     16      10.9391     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4632      2.00000
      2      -3.8398      2.00000
      3      -3.1903      2.00000
      4      -1.0019      2.00000
      5       1.9681      2.00000
      6       3.6162      2.00000
      7       3.9921      2.00000
      8       4.5081      2.00000
      9       4.9468      2.00000
     10       6.0375      0.06548
     11       6.2488     -0.03058
     12       6.4024     -0.00188
     13       6.9741     -0.00000
     14       8.2794     -0.00000
     15       8.4182     -0.00000
     16       9.5733     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3558      2.00000
      2      -3.7373      2.00000
      3      -3.1682      2.00000
      4      -1.0505      2.00000
      5       1.9727      2.00000
      6       2.6381      2.00000
      7       3.8050      2.00000
      8       4.2693      2.00000
      9       4.6830      2.00000
     10       5.5801      2.04934
     11       6.3840     -0.00284
     12       7.0932     -0.00000
     13       7.9643     -0.00000
     14       8.0999     -0.00000
     15       8.7418     -0.00000
     16       9.8824     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0419      2.00000
      2      -3.4684      2.00000
      3      -3.1395      2.00000
      4      -1.2726      2.00000
      5       1.4737      2.00000
      6       2.3586      2.00000
      7       2.8509      2.00000
      8       3.3783      2.00000
      9       4.3232      2.00000
     10       4.9668      2.00000
     11       7.0639     -0.00000
     12       7.4030     -0.00000
     13       8.5088     -0.00000
     14       9.1135     -0.00000
     15       9.4890     -0.00000
     16      10.4378     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5535      2.00000
      2      -3.4912      2.00000
      3      -2.8570      2.00000
      4      -1.7179      2.00000
      5       1.0703      2.00000
      6       1.8423      2.00000
      7       2.6003      2.00000
      8       3.1548      2.00000
      9       3.8846      2.00000
     10       4.1332      2.00000
     11       7.1221     -0.00000
     12       7.8035     -0.00000
     13       8.6712     -0.00000
     14       9.8974     -0.00000
     15      10.2148     -0.00000
     16      10.5902     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9733      2.00000
      2      -3.9733      2.00000
      3      -2.2867      2.00000
      4      -2.2867      2.00000
      5       1.2089      2.00000
      6       1.2089      2.00000
      7       2.9850      2.00000
      8       2.9850      2.00000
      9       3.6879      2.00000
     10       3.6879      2.00000
     11       7.4022     -0.00000
     12       7.4022     -0.00000
     13       9.4157     -0.00000
     14       9.4157     -0.00000
     15      10.5642     -0.00000
     16      10.5642     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8359      2.00000
      2      -3.9407      2.00000
      3      -2.5780      2.00000
      4      -0.5588      2.00000
      5       1.8500      2.00000
      6       3.1799      2.00000
      7       3.5901      2.00000
      8       4.7896      2.00000
      9       4.8413      2.00000
     10       5.3387      2.00063
     11       6.7646     -0.00000
     12       7.1832     -0.00000
     13       7.3179     -0.00000
     14       8.2868     -0.00000
     15       9.0726     -0.00000
     16       9.5951     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7235      2.00000
      2      -3.8305      2.00000
      3      -2.6239      2.00000
      4      -0.7132      2.00000
      5       1.9141      2.00000
      6       2.3947      2.00000
      7       3.8076      2.00000
      8       4.4547      2.00000
      9       4.8642      2.00000
     10       5.4509      2.00762
     11       6.3656     -0.00419
     12       7.1015     -0.00000
     13       8.2491     -0.00000
     14       8.3657     -0.00000
     15       8.7376     -0.00000
     16       9.9919     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3910      2.00000
      2      -3.5072      2.00000
      3      -2.8624      2.00000
      4      -1.1392      2.00000
      5       1.6385      2.00000
      6       2.3659      2.00000
      7       3.0724      2.00000
      8       3.8515      2.00000
      9       4.7336      2.00000
     10       5.2422      2.00004
     11       6.4766     -0.00029
     12       7.5358     -0.00000
     13       8.0443     -0.00000
     14       8.4549     -0.00000
     15       9.8400     -0.00000
     16      10.1392     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8568      2.00000
      2      -3.4306      2.00000
      3      -2.9904      2.00000
      4      -1.6994      2.00000
      5       1.4582      2.00000
      6       2.5906      2.00000
      7       2.8573      2.00000
      8       3.2132      2.00000
      9       4.2201      2.00000
     10       4.5881      2.00000
     11       7.0847     -0.00000
     12       7.5912     -0.00000
     13       8.1931     -0.00000
     14       9.0105     -0.00000
     15       9.3339     -0.00000
     16      10.4478     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1663      2.00000
      2      -4.1663      2.00000
      3      -2.3511      2.00000
      4      -2.3511      2.00000
      5       1.8127      2.00000
      6       1.8127      2.00000
      7       3.4234      2.00000
      8       3.4234      2.00000
      9       3.8423      2.00000
     10       3.8423      2.00000
     11       7.6933     -0.00000
     12       7.6933     -0.00000
     13       8.2875     -0.00000
     14       8.2875     -0.00000
     15      10.0317     -0.00000
     16      10.0317     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0918      2.00000
      2      -4.1237      2.00000
      3      -1.7887      2.00000
      4      -0.3401      2.00000
      5       1.9988      2.00000
      6       2.8838      2.00000
      7       3.1561      2.00000
      8       4.4237      2.00000
      9       4.5770      2.00000
     10       5.4068      2.00312
     11       7.0808     -0.00000
     12       7.7079     -0.00000
     13       8.0674     -0.00000
     14       8.1885     -0.00000
     15       9.5529     -0.00000
     16       9.5599     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9765      2.00000
      2      -4.0112      2.00000
      3      -1.9722      2.00000
      4      -0.5442      2.00000
      5       2.0173      2.00000
      6       2.4958      2.00000
      7       3.6332      2.00000
      8       3.8667      2.00000
      9       5.1565      2.00000
     10       5.2751      2.00011
     11       6.8499     -0.00000
     12       7.3277     -0.00000
     13       8.0120     -0.00000
     14       8.8564     -0.00000
     15       9.0979     -0.00000
     16       9.7836     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6341      2.00000
      2      -3.6803      2.00000
      3      -2.5701      2.00000
      4      -1.0109      2.00000
      5       1.9266      2.00000
      6       2.4654      2.00000
      7       3.6509      2.00000
      8       4.1579      2.00000
      9       4.7290      2.00000
     10       5.1020      2.00000
     11       6.4816     -0.00026
     12       7.5162     -0.00000
     13       8.0771     -0.00000
     14       8.4262     -0.00000
     15       8.7434     -0.00000
     16      10.0457     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0760      2.00000
      2      -3.4698      2.00000
      3      -3.1124      2.00000
      4      -1.6709      2.00000
      5       2.0189      2.00000
      6       2.9188      2.00000
      7       3.3822      2.00000
      8       4.1147      2.00000
      9       4.4102      2.00000
     10       4.7493      2.00000
     11       6.4155     -0.00139
     12       7.5145     -0.00000
     13       8.0455     -0.00000
     14       8.2337     -0.00000
     15       8.2763     -0.00000
     16       9.6225     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3294      2.00000
      2      -4.3294      2.00000
      3      -2.4325      2.00000
      4      -2.4325      2.00000
      5       2.5642      2.00000
      6       2.5642      2.00000
      7       3.5990      2.00000
      8       3.5990      2.00000
      9       4.5783      2.00000
     10       4.5783      2.00000
     11       6.7175     -0.00000
     12       6.7175     -0.00000
     13       8.3011     -0.00000
     14       8.3011     -0.00000
     15       8.7541     -0.00000
     16       8.7541     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0498      2.00000
      2      -4.5254      2.00000
      3      -1.2733      2.00000
      4      -0.1995      2.00000
      5       2.7118      2.00000
      6       2.9294      2.00000
      7       3.1471      2.00000
      8       3.7525      2.00000
      9       4.1987      2.00000
     10       4.8273      2.00000
     11       7.1626     -0.00000
     12       7.5194     -0.00000
     13       8.2444     -0.00000
     14       9.1376     -0.00000
     15       9.4974     -0.00000
     16       9.5690     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9343      2.00000
      2      -4.4103      2.00000
      3      -1.5976      2.00000
      4      -0.4021      2.00000
      5       2.6102      2.00000
      6       2.8891      2.00000
      7       3.2844      2.00000
      8       3.9341      2.00000
      9       4.2179      2.00000
     10       5.0117      2.00000
     11       6.9670     -0.00000
     12       7.9052     -0.00000
     13       8.0654     -0.00000
     14       8.4166     -0.00000
     15       9.3033     -0.00000
     16       9.7077     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5906      2.00000
      2      -4.0695      2.00000
      3      -2.3926      2.00000
      4      -1.0137      2.00000
      5       2.6261      2.00000
      6       3.0506      2.00000
      7       3.5935      2.00000
      8       4.2349      2.00000
      9       4.3762      2.00000
     10       5.3266      2.00046
     11       6.2601     -0.02628
     12       7.1537     -0.00000
     13       7.4946     -0.00000
     14       8.4249     -0.00000
     15       8.9392     -0.00000
     16       9.3022     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0293      2.00000
      2      -3.5649      2.00000
      3      -3.2942      2.00000
      4      -1.8744      2.00000
      5       3.0036      2.00000
      6       3.4800      2.00000
      7       4.0115      2.00000
      8       4.4137      2.00000
      9       4.5256      2.00000
     10       4.8579      2.00000
     11       6.1960     -0.05404
     12       6.3704     -0.00379
     13       6.8550     -0.00000
     14       8.0015     -0.00000
     15       8.2165     -0.00000
     16       8.3903     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2747      2.00000
      2      -4.2747      2.00000
      3      -2.7443      2.00000
      4      -2.7443      2.00000
      5       3.6187      2.00000
      6       3.6187      2.00000
      7       4.2548      2.00000
      8       4.2548      2.00000
      9       4.4548      2.00000
     10       4.4548      2.00000
     11       6.1736     -0.06341
     12       6.1736     -0.06341
     13       7.1909     -0.00000
     14       7.1909     -0.00000
     15       7.9704     -0.00000
     16       7.9704     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9583      2.00000
      2      -4.4624      2.00000
      3      -1.6655      2.00000
      4      -0.2703      2.00000
      5       2.5149      2.00000
      6       3.0395      2.00000
      7       3.3183      2.00000
      8       4.1339      2.00000
      9       4.2650      2.00000
     10       5.0179      2.00000
     11       6.7945     -0.00000
     12       7.7005     -0.00000
     13       8.3611     -0.00000
     14       8.4636     -0.00000
     15       9.0081     -0.00000
     16       9.4535     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8437      2.00000
      2      -4.3477      2.00000
      3      -1.8700      2.00000
      4      -0.4807      2.00000
      5       2.4229      2.00000
      6       2.6845      2.00000
      7       3.5423      2.00000
      8       3.9238      2.00000
      9       4.7663      2.00000
     10       5.2467      2.00005
     11       6.6493     -0.00000
     12       7.1309     -0.00000
     13       8.2544     -0.00000
     14       8.8456     -0.00000
     15       8.9624     -0.00000
     16       9.5208     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5036      2.00000
      2      -4.0084      2.00000
      3      -2.4804      2.00000
      4      -1.0547      2.00000
      5       2.1340      2.00000
      6       2.9471      2.00000
      7       3.3594      2.00000
      8       4.4319      2.00000
      9       4.8578      2.00000
     10       5.2928      2.00018
     11       6.2593     -0.02658
     12       6.5849     -0.00001
     13       8.0960     -0.00000
     14       8.3981     -0.00000
     15       8.6297     -0.00000
     16       9.9462     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9504      2.00000
      2      -3.5070      2.00000
      3      -3.2821      2.00000
      4      -1.8615      2.00000
      5       2.3238      2.00000
      6       3.3091      2.00000
      7       3.6330      2.00000
      8       4.1160      2.00000
      9       4.6227      2.00000
     10       4.9355      2.00000
     11       6.3516     -0.00558
     12       6.5884     -0.00001
     13       7.5535     -0.00000
     14       7.8125     -0.00000
     15       8.3395     -0.00000
     16       9.5044     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2135      2.00000
      2      -4.2135      2.00000
      3      -2.7040      2.00000
      4      -2.7040      2.00000
      5       2.9155      2.00000
      6       2.9155      2.00000
      7       3.9924      2.00000
      8       3.9924      2.00000
      9       4.5004      2.00000
     10       4.5004      2.00000
     11       6.6416     -0.00000
     12       6.6416     -0.00000
     13       7.3470     -0.00000
     14       7.3470     -0.00000
     15       8.7150     -0.00000
     16       8.7150     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6953      2.00000
      2      -4.2905      2.00000
      3      -2.4475      2.00000
      4      -0.6639      2.00000
      5       2.5196      2.00000
      6       3.3512      2.00000
      7       3.7659      2.00000
      8       4.4524      2.00000
      9       4.6108      2.00000
     10       5.4971      2.01702
     11       6.2035     -0.05062
     12       7.1103     -0.00000
     13       7.3854     -0.00000
     14       8.3222     -0.00000
     15       8.9198     -0.00000
     16       9.2076     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5839      2.00000
      2      -4.1774      2.00000
      3      -2.5058      2.00000
      4      -0.7876      2.00000
      5       2.3186      2.00000
      6       2.6448      2.00000
      7       3.6091      2.00000
      8       4.6891      2.00000
      9       5.0468      2.00000
     10       5.5343      2.02931
     11       6.1230     -0.06896
     12       6.3823     -0.00295
     13       7.9536     -0.00000
     14       8.6861     -0.00000
     15       8.8711     -0.00000
     16       9.4315     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2550      2.00000
      2      -3.8433      2.00000
      3      -2.7665      2.00000
      4      -1.1947      2.00000
      5       1.6379      2.00000
      6       2.5709      2.00000
      7       3.2865      2.00000
      8       4.1063      2.00000
      9       5.0252      2.00000
     10       5.3541      2.00093
     11       6.3129     -0.01147
     12       6.6138     -0.00000
     13       8.2375     -0.00000
     14       8.6951     -0.00000
     15       9.2407     -0.00000
     16       9.8173     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7282      2.00000
      2      -3.3694      2.00000
      3      -3.2634      2.00000
      4      -1.8493      2.00000
      5       1.4862      2.00000
      6       2.6059      2.00000
      7       2.9438      2.00000
      8       3.7293      2.00000
      9       4.3778      2.00000
     10       5.0115      2.00000
     11       6.6477     -0.00000
     12       7.2757     -0.00000
     13       8.1304     -0.00000
     14       8.6566     -0.00000
     15       9.1814     -0.00000
     16      10.3305     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0514      2.00000
      2      -4.0514      2.00000
      3      -2.6046      2.00000
      4      -2.6046      2.00000
      5       1.9132      2.00000
      6       1.9132      2.00000
      7       3.3529      2.00000
      8       3.3529      2.00000
      9       4.4713      2.00000
     10       4.4713      2.00000
     11       7.2248     -0.00000
     12       7.2248     -0.00000
     13       8.1563     -0.00000
     14       8.1563     -0.00000
     15       9.9583     -0.00000
     16       9.9583     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3091      2.00000
      2      -4.1302      2.00000
      3      -3.1516      2.00000
      4      -1.1839      2.00000
      5       2.7632      2.00000
      6       3.8126      2.00000
      7       4.3729      2.00000
      8       4.6289      2.00000
      9       4.7614      2.00000
     10       5.7123      2.02427
     11       6.1188     -0.06763
     12       6.2640     -0.02488
     13       6.4910     -0.00020
     14       7.8512     -0.00000
     15       8.2585     -0.00000
     16       9.0592     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2034      2.00000
      2      -4.0192      2.00000
      3      -3.1368      2.00000
      4      -1.2134      2.00000
      5       2.5502      2.00000
      6       2.7251      2.00000
      7       3.9171      2.00000
      8       4.5106      2.00000
      9       5.1729      2.00000
     10       5.5542      2.03756
     11       5.8533      1.32993
     12       6.3270     -0.00892
     13       7.5928     -0.00000
     14       8.1038     -0.00000
     15       8.9006     -0.00000
     16       9.3150     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8954      2.00000
      2      -3.6944      2.00000
      3      -3.1549      2.00000
      4      -1.3919      2.00000
      5       1.5490      2.00000
      6       2.2056      2.00000
      7       3.2177      2.00000
      8       3.7489      2.00000
      9       4.7192      2.00000
     10       5.1910      2.00001
     11       6.1665     -0.06586
     12       7.4050     -0.00000
     13       8.6712     -0.00000
     14       9.1345     -0.00000
     15       9.2816     -0.00000
     16       9.6388     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4196      2.00000
      2      -3.4014      2.00000
      3      -3.1473      2.00000
      4      -1.8540      2.00000
      5       1.0532      2.00000
      6       1.8371      2.00000
      7       2.3532      2.00000
      8       3.4814      2.00000
      9       4.2123      2.00000
     10       5.0042      2.00000
     11       6.7081     -0.00000
     12       8.0298     -0.00000
     13       8.5451     -0.00000
     14       9.1301     -0.00000
     15      10.0536     -0.00000
     16      10.3364     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8608      2.00000
      2      -3.8608      2.00000
      3      -2.5093      2.00000
      4      -2.5093      2.00000
      5       1.2261      2.00000
      6       1.2261      2.00000
      7       2.6761      2.00000
      8       2.6761      2.00000
      9       4.6216      2.00000
     10       4.6216      2.00000
     11       7.4044     -0.00000
     12       7.4044     -0.00000
     13       8.8618     -0.00000
     14       8.8618     -0.00000
     15      10.4940     -0.00000
     16      10.4940     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0502      2.00000
      2      -4.1344      2.00000
      3      -3.4302      2.00000
      4      -1.4196      2.00000
      5       2.9451      2.00000
      6       4.1246      2.00000
      7       4.6543      2.00000
      8       4.6635      2.00000
      9       5.0347      2.00000
     10       5.1929      2.00001
     11       5.7838      1.78934
     12       6.0882     -0.04464
     13       6.7839     -0.00000
     14       7.3546     -0.00000
     15       7.9770     -0.00000
     16       8.8649     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9491      2.00000
      2      -4.0287      2.00000
      3      -3.3875      2.00000
      4      -1.4191      2.00000
      5       2.6489      2.00000
      6       2.9856      2.00000
      7       3.9420      2.00000
      8       4.3364      2.00000
      9       4.8627      2.00000
     10       5.6438      2.07077
     11       5.8402      1.43134
     12       6.6765     -0.00000
     13       7.0586     -0.00000
     14       8.2957     -0.00000
     15       8.8167     -0.00000
     16       8.9919     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6587      2.00000
      2      -3.7347      2.00000
      3      -3.2927      2.00000
      4      -1.5056      2.00000
      5       1.6495      2.00000
      6       2.0756      2.00000
      7       2.8985      2.00000
      8       4.0855      2.00000
      9       4.3953      2.00000
     10       4.9099      2.00000
     11       6.2049     -0.04998
     12       8.1089     -0.00000
     13       8.3212     -0.00000
     14       9.0344     -0.00000
     15       9.5195     -0.00000
     16       9.8643     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2269      2.00000
      2      -3.5129      2.00000
      3      -3.0595      2.00000
      4      -1.8671      2.00000
      5       0.9745      2.00000
      6       1.5017      2.00000
      7       2.1557      2.00000
      8       3.2419      2.00000
      9       4.3718      2.00000
     10       4.9104      2.00000
     11       6.7304     -0.00000
     12       8.0310     -0.00000
     13       8.9267     -0.00000
     14       9.4076     -0.00000
     15       9.9134     -0.00000
     16      10.3975     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7702      2.00000
      2      -3.7702      2.00000
      3      -2.4733      2.00000
      4      -2.4733      2.00000
      5       0.9822      2.00000
      6       0.9822      2.00000
      7       2.4139      2.00000
      8       2.4139      2.00000
      9       4.7118      2.00000
     10       4.7118      2.00000
     11       7.3815     -0.00000
     12       7.3815     -0.00000
     13       9.1412     -0.00000
     14       9.1412     -0.00000
     15      10.3395     -0.00000
     16      10.3395     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3189      2.00000
      2      -4.0760      2.00000
      3      -3.2174      2.00000
      4      -1.1649      2.00000
      5       2.8274      2.00000
      6       3.7769      2.00000
      7       4.3475      2.00000
      8       4.7176      2.00000
      9       4.7625      2.00000
     10       5.4974      2.01712
     11       6.0633     -0.00377
     12       6.3897     -0.00250
     13       6.5207     -0.00008
     14       7.8622     -0.00000
     15       8.3027     -0.00000
     16       8.9783     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2126      2.00000
      2      -3.9664      2.00000
      3      -3.1970      2.00000
      4      -1.2024      2.00000
      5       2.3911      2.00000
      6       3.0298      2.00000
      7       3.9537      2.00000
      8       4.4925      2.00000
      9       4.8094      2.00000
     10       5.5422      2.03246
     11       5.9074      0.87991
     12       6.4741     -0.00031
     13       7.7754     -0.00000
     14       7.9891     -0.00000
     15       8.7713     -0.00000
     16       9.3012     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9027      2.00000
      2      -3.6456      2.00000
      3      -3.1979      2.00000
      4      -1.4049      2.00000
      5       1.5239      2.00000
      6       2.3352      2.00000
      7       3.1169      2.00000
      8       3.8884      2.00000
      9       4.6965      2.00000
     10       4.9518      2.00000
     11       6.2598     -0.02639
     12       7.4999     -0.00000
     13       8.6042     -0.00000
     14       8.9428     -0.00000
     15       9.1750     -0.00000
     16      10.0026     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4234      2.00000
      2      -3.4013      2.00000
      3      -3.1303      2.00000
      4      -1.8764      2.00000
      5       1.0689      2.00000
      6       1.8464      2.00000
      7       2.3184      2.00000
      8       3.5171      2.00000
      9       4.2890      2.00000
     10       4.9121      2.00000
     11       6.7489     -0.00000
     12       7.6941     -0.00000
     13       8.9114     -0.00000
     14       9.2744     -0.00000
     15       9.8609     -0.00000
     16      10.1765     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8618      2.00000
      2      -3.8618      2.00000
      3      -2.5065      2.00000
      4      -2.5065      2.00000
      5       1.2132      2.00000
      6       1.2132      2.00000
      7       2.6847      2.00000
      8       2.6847      2.00000
      9       4.6599      2.00000
     10       4.6599      2.00000
     11       7.2549     -0.00000
     12       7.2549     -0.00000
     13       9.2035     -0.00000
     14       9.2035     -0.00000
     15      10.0518     -0.00000
     16      10.0518     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.7012      2.00000
      2      -4.2627      2.00000
      3      -2.5013      2.00000
      4      -0.6357      2.00000
      5       2.6032      2.00000
      6       3.3307      2.00000
      7       3.7057      2.00000
      8       4.5062      2.00000
      9       4.8179      2.00000
     10       5.1158      2.00000
     11       6.2530     -0.02892
     12       7.2676     -0.00000
     13       7.2915     -0.00000
     14       8.1082     -0.00000
     15       9.0064     -0.00000
     16       9.3688     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5895      2.00000
      2      -4.1508      2.00000
      3      -2.5484      2.00000
      4      -0.7791      2.00000
      5       2.2280      2.00000
      6       2.8877      2.00000
      7       3.7074      2.00000
      8       4.4368      2.00000
      9       4.9611      2.00000
     10       5.4291      2.00497
     11       6.2334     -0.03698
     12       6.4348     -0.00087
     13       8.0761     -0.00000
     14       8.5858     -0.00000
     15       8.6847     -0.00000
     16       9.5803     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2596      2.00000
      2      -3.8214      2.00000
      3      -2.7810      2.00000
      4      -1.2220      2.00000
      5       1.6380      2.00000
      6       2.6418      2.00000
      7       3.5134      2.00000
      8       3.9354      2.00000
      9       4.9598      2.00000
     10       5.1291      2.00000
     11       6.1782     -0.06164
     12       7.0574     -0.00000
     13       8.1522     -0.00000
     14       8.4349     -0.00000
     15       9.5285     -0.00000
     16       9.7136     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7311      2.00000
      2      -3.3866      2.00000
      3      -3.2294      2.00000
      4      -1.8719      2.00000
      5       1.4809      2.00000
      6       2.6237      2.00000
      7       2.9354      2.00000
      8       3.8070      2.00000
      9       4.4281      2.00000
     10       4.9253      2.00000
     11       6.4336     -0.00090
     12       7.4211     -0.00000
     13       8.0783     -0.00000
     14       8.8705     -0.00000
     15       9.1386     -0.00000
     16      10.0481     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0525      2.00000
      2      -4.0525      2.00000
      3      -2.6017      2.00000
      4      -2.6017      2.00000
      5       1.8856      2.00000
      6       1.8856      2.00000
      7       3.3763      2.00000
      8       3.3763      2.00000
      9       4.5373      2.00000
     10       4.5373      2.00000
     11       6.9665     -0.00000
     12       6.9665     -0.00000
     13       8.4690     -0.00000
     14       8.4690     -0.00000
     15       9.7606     -0.00000
     16       9.7606     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9609      2.00000
      2      -4.4517      2.00000
      3      -1.7062      2.00000
      4      -0.2381      2.00000
      5       2.5752      2.00000
      6       3.0305      2.00000
      7       3.2662      2.00000
      8       4.2881      2.00000
      9       4.2928      2.00000
     10       4.7973      2.00000
     11       6.8115     -0.00000
     12       7.8521     -0.00000
     13       7.9852     -0.00000
     14       8.3214     -0.00000
     15       9.5347     -0.00000
     16       9.6110     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8462      2.00000
      2      -4.3375      2.00000
      3      -1.8939      2.00000
      4      -0.4805      2.00000
      5       2.3646      2.00000
      6       2.9215      2.00000
      7       3.6266      2.00000
      8       3.6954      2.00000
      9       4.7814      2.00000
     10       5.1612      2.00000
     11       6.6185     -0.00000
     12       7.1733     -0.00000
     13       8.0901     -0.00000
     14       8.9643     -0.00000
     15       9.0520     -0.00000
     16       9.6303     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5057      2.00000
      2      -4.0002      2.00000
      3      -2.4817      2.00000
      4      -1.0780      2.00000
      5       2.0890      2.00000
      6       3.1751      2.00000
      7       3.4783      2.00000
      8       4.1418      2.00000
      9       4.8411      2.00000
     10       5.1214      2.00000
     11       6.3663     -0.00414
     12       6.6672     -0.00000
     13       8.2374     -0.00000
     14       8.3159     -0.00000
     15       8.5768     -0.00000
     16       9.8596     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9517      2.00000
      2      -3.5115      2.00000
      3      -3.2689      2.00000
      4      -1.8727      2.00000
      5       2.2517      2.00000
      6       3.5555      2.00000
      7       3.7174      2.00000
      8       3.9295      2.00000
      9       4.6434      2.00000
     10       4.8523      2.00000
     11       6.0709     -0.01883
     12       6.8930     -0.00000
     13       7.4442     -0.00000
     14       8.0662     -0.00000
     15       8.2073     -0.00000
     16       9.3735     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2142      2.00000
      2      -4.2142      2.00000
      3      -2.7023      2.00000
      4      -2.7023      2.00000
      5       2.8556      2.00000
      6       2.8556      2.00000
      7       4.0880      2.00000
      8       4.0880      2.00000
      9       4.5625      2.00000
     10       4.5625      2.00000
     11       6.3085     -0.01238
     12       6.3085     -0.01238
     13       7.7114     -0.00000
     14       7.7114     -0.00000
     15       8.5552     -0.00000
     16       8.5552     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.004 -67.709   0.033  -0.018  -0.000   0.052  -0.028  -0.000
-67.709 117.029  -0.054   0.029   0.000  -0.087   0.047   0.000
  0.033  -0.054   9.226   0.001   0.000  14.694   0.002   0.000
 -0.018   0.029   0.001   9.229  -0.000   0.002  14.698  -0.000
 -0.000   0.000   0.000  -0.000   9.228   0.000  -0.000  14.696
  0.052  -0.087  14.694   0.002   0.000  23.411   0.003   0.000
 -0.028   0.047   0.002  14.698  -0.000   0.003  23.417  -0.000
 -0.000   0.000   0.000  -0.000  14.696   0.000  -0.000  23.415
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.002  -0.004  -0.003   0.004  -0.000  -0.004   0.007  -0.000
  0.002  -0.003  -0.002  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.113   0.067  -0.000   0.019  -0.012   0.000   0.000   0.002  -0.000   0.000   0.003
  0.009   0.005   0.051  -0.029   0.000  -0.013   0.008   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.113   0.051   2.658  -0.033   0.000  -0.651  -0.005  -0.000  -0.000  -0.001  -0.043   0.000  -0.010
  0.067  -0.029  -0.033   2.474   0.000  -0.005  -0.610  -0.000   0.000   0.054  -0.112   0.000   0.006
  0.000  -0.000   0.000   0.000   2.692   0.000   0.000  -0.688   0.118  -0.000   0.000   0.012   0.000
  0.019  -0.013  -0.651  -0.005  -0.000   0.190   0.005  -0.000   0.000   0.001   0.010   0.000   0.003
 -0.012   0.008  -0.005  -0.610   0.000   0.005   0.177  -0.000  -0.000  -0.013   0.027   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.688  -0.000  -0.000   0.205  -0.029   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.118   0.000  -0.000  -0.029   0.017   0.000  -0.000   0.003   0.000
  0.002   0.000  -0.001   0.054   0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.000  -0.000  -0.043  -0.112   0.000   0.010   0.027  -0.000   0.000  -0.003   0.015  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.012   0.000   0.000  -0.001   0.003  -0.000   0.000   0.007   0.000
  0.003   0.000  -0.010   0.006   0.000   0.003  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1098: real time    0.1099
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.10821    -7.10821    -7.10821
  Ewald    -173.83064  -197.09913  -242.72703    -0.00000    -3.81469    -0.00000
  Hartree    29.48155    20.77961    -7.03730    -0.00000    -2.27508    -0.00000
  E(xc)     -79.73251   -79.79903   -79.87096    -0.00000    -0.04127    -0.00000
  Local    -163.73727  -133.84161   -60.51796     0.00000     5.21996    -0.00000
  n-local   331.18855   331.41603   330.82794     0.36683     0.57520    -0.45111
  augment   -68.50348   -68.84445   -68.80518     0.00000    -0.20229     0.00000
  Kinetic   131.99546   134.38489   134.48509     0.76310     0.56639    -0.28805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24655    -0.11191    -0.75361     0.00000     0.02822     0.00000
  in kB      -2.94453    -1.33655    -9.00023     0.00000     0.33704     0.00000
  external pressure =       -4.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      134.15
      direct lattice vectors                 reciprocal lattice vectors
     4.350213438  0.000000000  0.000000000     0.229873778  0.000000000  0.000000000
     0.000000000  4.621393571 -0.473928099     0.000000000  0.214141879 -0.021872725
     0.000000000  0.674523613  6.603829921     0.000000000  0.015368030  0.149857569

  length of vectors
     4.350213438  4.645630891  6.638188890     0.229873778  0.215256034  0.150643511


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.431E-13 0.842E+01 -.268E+02   0.248E-15 -.130E+02 0.293E+02   0.000E+00 0.467E+01 -.253E+01   -.124E-14 0.979E-04 0.196E-03
   -.380E-13 -.989E+01 -.325E+02   0.132E-14 0.140E+02 0.369E+02   -.173E-17 -.403E+01 -.441E+01   0.913E-15 -.561E-03 0.210E-03
   -.477E-13 0.989E+01 0.325E+02   -.292E-14 -.140E+02 -.369E+02   0.173E-17 0.403E+01 0.441E+01   -.137E-14 0.561E-03 -.210E-03
   -.232E-13 -.842E+01 0.268E+02   0.121E-16 0.130E+02 -.293E+02   0.000E+00 -.467E+01 0.253E+01   0.105E-14 -.979E-04 -.196E-03
 -----------------------------------------------------------------------------------------------
   -.152E-12 0.177E-05 0.209E-04   -.134E-14 0.178E-14 -.711E-14   0.000E+00 -.888E-15 -.444E-15   -.644E-15 -.949E-10 -.163E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.26266      3.64469      4.05109         0.000000      0.093069     -0.012535
      1.08755      0.95658      4.96167         0.000000      0.062756      0.033814
      3.26266      4.33933      1.16823         0.000000     -0.062756     -0.033814
      1.08755      1.65122      2.07881         0.000000     -0.093069      0.012535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.13861188 eV

  energy  without entropy=      -16.14207862  energy(sigma->0) =      -16.13976746
 
 d Force = 0.2564280E-02[ 0.248E-02, 0.264E-02]  d Energy = 0.3784431E-02-0.122E-02
 d Force = 0.8593618E-01[ 0.877E-01, 0.842E-01]  d Ewald  = 0.5911337E+00-0.505E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003784  1 .order   -0.003729   -0.004132   -0.003326
  (g-gl).g = 0.126E-01      g.g   = 0.130E-01  gl.gl    = 0.735E-02
 g(Force)  = 0.156E-02   g(Stress)= 0.114E-01 ortho     = 0.507E-03
 gamma     =   1.70992
 trial     =   0.29829
 opt step  =   0.85977  (harmonic =   1.52888) maximal distance =0.02109382
 next E    =   -16.142112   (d E  =  -0.00729)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.5514: real time    4.6303


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0074
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8813: real time    0.8836
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8961: real time    0.9028

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.5902000E-02  (-0.4147460E-01)
 number of electron      20.0000013 magnetization 
 augmentation part       -3.2003534 magnetization 

 Broyden mixing:
  rms(total) = 0.23020E-01    rms(broyden)= 0.23018E-01
  rms(prec ) = 0.42781E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.14751572
  Ewald energy   TEWEN  =      -614.79289136
  -Hartree energ DENC   =       -43.21649370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.03215351
  PAW double counting   =      1125.89031060     -910.25458803
  entropy T*S    EENTRO =         0.00456124
  eigenvalues    EBANDS =        17.60147313
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14451379 eV

  energy without entropy =      -16.14907502  energy(sigma->0) =      -16.14603420


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9755: real time    0.9777
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    1.0005

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.3670960E-03  (-0.1315123E-02)
 number of electron      20.0000013 magnetization 
 augmentation part       -3.1990545 magnetization 

 Broyden mixing:
  rms(total) = 0.14017E-01    rms(broyden)= 0.14017E-01
  rms(prec ) = 0.25366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7696
  1.7696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.14751572
  Ewald energy   TEWEN  =      -614.79289136
  -Hartree energ DENC   =       -43.11640762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02153031
  PAW double counting   =      1129.52286615     -913.88809291
  entropy T*S    EENTRO =         0.00451650
  eigenvalues    EBANDS =        17.49212502
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14414669 eV

  energy without entropy =      -16.14866319  energy(sigma->0) =      -16.14565219


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9079: real time    0.9091
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0103: real time    0.0103
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9230: real time    0.9329

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.6748455E-03  (-0.1539935E-03)
 number of electron      20.0000013 magnetization 
 augmentation part       -3.2016345 magnetization 

 Broyden mixing:
  rms(total) = 0.32930E-02    rms(broyden)= 0.32929E-02
  rms(prec ) = 0.55750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  1.0411  2.1713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.14751572
  Ewald energy   TEWEN  =      -614.79289136
  -Hartree energ DENC   =       -43.00947997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.00427512
  PAW double counting   =      1135.72911989     -920.09585815
  entropy T*S    EENTRO =         0.00447265
  eigenvalues    EBANDS =        17.37017236
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14347185 eV

  energy without entropy =      -16.14794450  energy(sigma->0) =      -16.14496273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0024: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9949: real time    0.9959
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0091: real time    1.0183

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.5339745E-06  (-0.1738022E-04)
 number of electron      20.0000013 magnetization 
 augmentation part       -3.2021804 magnetization 

 Broyden mixing:
  rms(total) = 0.21954E-02    rms(broyden)= 0.21954E-02
  rms(prec ) = 0.27637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
  2.1895  1.0800  1.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.14751572
  Ewald energy   TEWEN  =      -614.79289136
  -Hartree energ DENC   =       -42.99853174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.00069087
  PAW double counting   =      1135.65762134     -920.02627432
  entropy T*S    EENTRO =         0.00447341
  eigenvalues    EBANDS =        17.35755439
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14347131 eV

  energy without entropy =      -16.14794472  energy(sigma->0) =      -16.14496245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0028: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6079: real time    0.6093
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6133: real time    0.6237

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3151872E-06  (-0.7708943E-06)
 number of electron      20.0000013 magnetization 
 augmentation part       -3.2021804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.14751572
  Ewald energy   TEWEN  =      -614.79289136
  -Hartree energ DENC   =       -42.99658702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.99965922
  PAW double counting   =      1134.67596647     -919.04595056
  entropy T*S    EENTRO =         0.00447454
  eigenvalues    EBANDS =        17.35590768
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14347163 eV

  energy without entropy =      -16.14794617  energy(sigma->0) =      -16.14496314


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.9394       2 -86.9732       3 -86.9732       4 -86.9394
 
 
 
 E-fermi :   5.9491     XC(G=0):  -9.0514     alpha+bet :-10.7330


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2248      2.00000
      2      -3.9615      2.00000
      3      -1.2666      2.00000
      4      -0.6119      2.00000
      5       1.9861      2.00000
      6       2.8168      2.00000
      7       3.2075      2.00000
      8       4.0497      2.00000
      9       4.7623      2.00000
     10       5.5135      2.00864
     11       7.8155     -0.00000
     12       7.8489     -0.00000
     13       8.5479     -0.00000
     14       8.9549     -0.00000
     15       9.0558     -0.00000
     16       9.3606     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1066      2.00000
      2      -3.8468      2.00000
      3      -1.6167      2.00000
      4      -0.6436      2.00000
      5       1.9006      2.00000
      6       2.8046      2.00000
      7       3.1524      2.00000
      8       4.3188      2.00000
      9       4.7633      2.00000
     10       5.2340      2.00001
     11       7.7613     -0.00000
     12       7.9691     -0.00000
     13       8.5714     -0.00000
     14       8.6039     -0.00000
     15       9.0225     -0.00000
     16       9.5467     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7546      2.00000
      2      -3.5089      2.00000
      3      -2.4584      2.00000
      4      -0.8734      2.00000
      5       1.7308      2.00000
      6       2.9841      2.00000
      7       3.3023      2.00000
      8       4.3535      2.00000
      9       4.8459      2.00000
     10       4.8837      2.00000
     11       7.1600     -0.00000
     12       7.3416     -0.00000
     13       8.4777     -0.00000
     14       8.6984     -0.00000
     15       9.2176     -0.00000
     16       9.5380     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1786      2.00000
      2      -3.4715      2.00000
      3      -2.9429      2.00000
      4      -1.4676      2.00000
      5       1.9056      2.00000
      6       3.2371      2.00000
      7       3.6438      2.00000
      8       3.7826      2.00000
      9       4.7562      2.00000
     10       4.9912      2.00000
     11       6.6566     -0.00001
     12       6.6993     -0.00000
     13       8.4536     -0.00000
     14       8.5020     -0.00000
     15       8.9004     -0.00000
     16       8.9548     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4002      2.00000
      2      -4.4002      2.00000
      3      -2.2374      2.00000
      4      -2.2374      2.00000
      5       2.5007      2.00000
      6       2.5007      2.00000
      7       4.1468      2.00000
      8       4.1468      2.00000
      9       4.4945      2.00000
     10       4.4945      2.00000
     11       6.6677     -0.00000
     12       6.6677     -0.00000
     13       8.0616     -0.00000
     14       8.0616     -0.00000
     15       8.9921     -0.00000
     16       8.9921     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1366      2.00000
      2      -3.9002      2.00000
      3      -1.7349      2.00000
      4      -0.4650      2.00000
      5       1.7935      2.00000
      6       2.9200      2.00000
      7       3.2647      2.00000
      8       4.5558      2.00000
      9       4.8324      2.00000
     10       5.2168      2.00000
     11       7.7608     -0.00000
     12       7.8184     -0.00000
     13       8.3227     -0.00000
     14       8.6662     -0.00000
     15       9.0866     -0.00000
     16       9.4218     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0192      2.00000
      2      -3.7861      2.00000
      3      -1.9261      2.00000
      4      -0.5929      2.00000
      5       1.7592      2.00000
      6       2.5279      2.00000
      7       3.7094      2.00000
      8       4.0843      2.00000
      9       5.0176      2.00000
     10       5.3396      2.00014
     11       7.0076     -0.00000
     12       7.7895     -0.00000
     13       8.8196     -0.00000
     14       8.8443     -0.00000
     15       9.0368     -0.00000
     16       9.5248     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6703      2.00000
      2      -3.4500      2.00000
      3      -2.5474      2.00000
      4      -0.9148      2.00000
      5       1.7806      2.00000
      6       2.2352      2.00000
      7       3.8101      2.00000
      8       4.3402      2.00000
      9       4.4238      2.00000
     10       5.1080      2.00000
     11       6.7248     -0.00000
     12       7.7677     -0.00000
     13       8.3961     -0.00000
     14       8.6895     -0.00000
     15       9.0847     -0.00000
     16      10.0782     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1013      2.00000
      2      -3.4470      2.00000
      3      -2.8996      2.00000
      4      -1.4767      2.00000
      5       1.9158      2.00000
      6       2.5288      2.00000
      7       3.3127      2.00000
      8       4.1374      2.00000
      9       4.3457      2.00000
     10       4.8228      2.00000
     11       6.7383     -0.00000
     12       7.4897     -0.00000
     13       8.1996     -0.00000
     14       8.4137     -0.00000
     15       8.9789     -0.00000
     16       9.8479     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3392      2.00000
      2      -4.3392      2.00000
      3      -2.2080      2.00000
      4      -2.2080      2.00000
      5       2.4291      2.00000
      6       2.4291      2.00000
      7       3.2842      2.00000
      8       3.2842      2.00000
      9       4.7689      2.00000
     10       4.7689      2.00000
     11       6.8565     -0.00000
     12       6.8565     -0.00000
     13       8.5257     -0.00000
     14       8.5257     -0.00000
     15       9.1102     -0.00000
     16       9.1102     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8826      2.00000
      2      -3.7588      2.00000
      3      -2.5037      2.00000
      4      -0.5299      2.00000
      5       1.5220      2.00000
      6       3.2175      2.00000
      7       3.7310      2.00000
      8       4.4772      2.00000
      9       4.9987      2.00000
     10       5.5296      2.01153
     11       7.1397     -0.00000
     12       7.3592     -0.00000
     13       7.8220     -0.00000
     14       8.7177     -0.00000
     15       9.0911     -0.00000
     16       9.5898     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7679      2.00000
      2      -3.6466      2.00000
      3      -2.5559      2.00000
      4      -0.6519      2.00000
      5       1.6184      2.00000
      6       2.3715      2.00000
      7       3.9562      2.00000
      8       4.5222      2.00000
      9       4.6792      2.00000
     10       5.5144      2.00878
     11       6.5768     -0.00008
     12       7.6610     -0.00000
     13       8.3119     -0.00000
     14       8.7860     -0.00000
     15       9.1152     -0.00000
     16       9.8291     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4288      2.00000
      2      -3.3179      2.00000
      3      -2.8173      2.00000
      4      -1.0045      2.00000
      5       1.7221      2.00000
      6       1.8951      2.00000
      7       3.2256      2.00000
      8       3.9966      2.00000
      9       4.3681      2.00000
     10       5.3890      2.00055
     11       6.8555     -0.00000
     12       7.2491     -0.00000
     13       8.5630     -0.00000
     14       8.9893     -0.00000
     15       9.9643     -0.00000
     16      10.1862     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8834      2.00000
      2      -3.4178      2.00000
      3      -2.7911      2.00000
      4      -1.5072      2.00000
      5       1.5178      2.00000
      6       2.3116      2.00000
      7       2.7140      2.00000
      8       3.4344      2.00000
      9       3.7820      2.00000
     10       4.8380      2.00000
     11       7.1349     -0.00000
     12       7.5511     -0.00000
     13       8.4145     -0.00000
     14       9.3326     -0.00000
     15       9.6544     -0.00000
     16      10.6817     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1767      2.00000
      2      -4.1767      2.00000
      3      -2.1450      2.00000
      4      -2.1450      2.00000
      5       1.8662      2.00000
      6       1.8662      2.00000
      7       3.0001      2.00000
      8       3.0001      2.00000
      9       4.0317      2.00000
     10       4.0317      2.00000
     11       7.6181     -0.00000
     12       7.6181     -0.00000
     13       8.5268     -0.00000
     14       8.5268     -0.00000
     15      10.3953     -0.00000
     16      10.3953     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5162      2.00000
      2      -3.7908      2.00000
      3      -2.9952      2.00000
      4      -0.8673      2.00000
      5       1.5628      2.00000
      6       3.6503      2.00000
      7       3.8019      2.00000
      8       4.4209      2.00000
      9       5.0715      2.00000
     10       6.1867     -0.07048
     11       6.4711     -0.00139
     12       6.6480     -0.00001
     13       7.8573     -0.00000
     14       8.4100     -0.00000
     15       8.5527     -0.00000
     16       9.9584     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4064      2.00000
      2      -3.6929      2.00000
      3      -2.9725      2.00000
      4      -0.9082      2.00000
      5       1.6685      2.00000
      6       2.5556      2.00000
      7       3.7448      2.00000
      8       4.1229      2.00000
      9       4.8682      2.00000
     10       5.6914      2.06978
     11       6.6970     -0.00000
     12       7.6125     -0.00000
     13       7.8208     -0.00000
     14       8.4590     -0.00000
     15       9.2534     -0.00000
     16       9.9813     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0851      2.00000
      2      -3.4552      2.00000
      3      -2.9309      2.00000
      4      -1.1046      2.00000
      5       1.5488      2.00000
      6       1.9795      2.00000
      7       2.8819      2.00000
      8       3.5909      2.00000
      9       3.8992      2.00000
     10       5.2456      2.00001
     11       7.0173     -0.00000
     12       7.6187     -0.00000
     13       8.7212     -0.00000
     14       9.5519     -0.00000
     15       9.6754     -0.00000
     16      10.5526     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5840      2.00000
      2      -3.4877      2.00000
      3      -2.6722      2.00000
      4      -1.5279      2.00000
      5       1.1132      2.00000
      6       1.9278      2.00000
      7       2.6046      2.00000
      8       2.9487      2.00000
      9       3.6594      2.00000
     10       4.1769      2.00000
     11       6.8166     -0.00000
     12       7.8994     -0.00000
     13       8.8988     -0.00000
     14      10.3843     -0.00000
     15      10.7796     -0.00000
     16      10.8937     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9850      2.00000
      2      -3.9850      2.00000
      3      -2.1059      2.00000
      4      -2.1059      2.00000
      5       1.2931      2.00000
      6       1.2931      2.00000
      7       3.0757      2.00000
      8       3.0757      2.00000
      9       3.3756      2.00000
     10       3.3756      2.00000
     11       7.1734     -0.00000
     12       7.1734     -0.00000
     13       9.9025     -0.00000
     14       9.9025     -0.00000
     15      11.0990     -0.00000
     16      11.0990     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2773      2.00000
      2      -4.0188      2.00000
      3      -3.0180      2.00000
      4      -1.0678      2.00000
      5       1.6691      2.00000
      6       3.4946      2.00000
      7       3.9434      2.00000
      8       4.9509      2.00000
      9       5.0898      2.00000
     10       5.4127      2.00099
     11       6.4611     -0.00176
     12       7.1314     -0.00000
     13       7.6290     -0.00000
     14       8.1539     -0.00000
     15       8.2796     -0.00000
     16      10.1026     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1714      2.00000
      2      -3.9279      2.00000
      3      -2.9722      2.00000
      4      -1.0712      2.00000
      5       1.7595      2.00000
      6       2.7754      2.00000
      7       3.5513      2.00000
      8       3.7627      2.00000
      9       4.9126      2.00000
     10       6.0577      0.21427
     11       6.7213     -0.00000
     12       7.2514     -0.00000
     13       7.6490     -0.00000
     14       8.7425     -0.00000
     15       9.1956     -0.00000
     16       9.8819     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8650      2.00000
      2      -3.7017      2.00000
      3      -2.8569      2.00000
      4      -1.1645      2.00000
      5       1.5807      2.00000
      6       1.9607      2.00000
      7       2.6926      2.00000
      8       3.6482      2.00000
      9       3.6562      2.00000
     10       4.9301      2.00000
     11       7.0336     -0.00000
     12       8.4863     -0.00000
     13       8.5636     -0.00000
     14       8.9541     -0.00000
     15      10.0419     -0.00000
     16      10.6704     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4014      2.00000
      2      -3.5890      2.00000
      3      -2.6170      2.00000
      4      -1.5226      2.00000
      5       0.9854      2.00000
      6       1.6514      2.00000
      7       2.5814      2.00000
      8       3.0150      2.00000
      9       3.5844      2.00000
     10       3.8204      2.00000
     11       6.6951     -0.00000
     12       7.6866     -0.00000
     13       9.9506     -0.00000
     14      10.2400     -0.00000
     15      10.8419     -0.00000
     16      11.2145     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8932      2.00000
      2      -3.8932      2.00000
      3      -2.1031      2.00000
      4      -2.1031      2.00000
      5       1.0960      2.00000
      6       1.0960      2.00000
      7       2.9843      2.00000
      8       2.9843      2.00000
      9       3.2710      2.00000
     10       3.2710      2.00000
     11       6.9489     -0.00000
     12       6.9489     -0.00000
     13      10.7101     -0.00000
     14      10.7101     -0.00000
     15      11.1674     -0.00000
     16      11.1674     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1578      2.00000
      2      -4.1737      2.00000
      3      -1.2491      2.00000
      4      -0.3982      2.00000
      5       2.2173      2.00000
      6       2.8896      2.00000
      7       3.0623      2.00000
      8       3.9488      2.00000
      9       4.5929      2.00000
     10       5.7485      2.05087
     11       7.2952     -0.00000
     12       7.5882     -0.00000
     13       8.2001     -0.00000
     14       9.0815     -0.00000
     15       9.4189     -0.00000
     16       9.5423     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0398      2.00000
      2      -4.0579      2.00000
      3      -1.5849      2.00000
      4      -0.4915      2.00000
      5       2.1234      2.00000
      6       2.8689      2.00000
      7       3.0739      2.00000
      8       4.1962      2.00000
      9       4.5821      2.00000
     10       5.5652      2.02057
     11       7.3159     -0.00000
     12       7.8424     -0.00000
     13       8.0574     -0.00000
     14       8.6438     -0.00000
     15       9.1737     -0.00000
     16       9.8284     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6885      2.00000
      2      -3.7164      2.00000
      3      -2.4087      2.00000
      4      -0.8739      2.00000
      5       2.0116      2.00000
      6       3.0207      2.00000
      7       3.3224      2.00000
      8       4.5275      2.00000
      9       4.6858      2.00000
     10       4.9859      2.00000
     11       7.1261     -0.00000
     12       7.3084     -0.00000
     13       7.6415     -0.00000
     14       8.5986     -0.00000
     15       9.1435     -0.00000
     16       9.6546     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1140      2.00000
      2      -3.4330      2.00000
      3      -3.1208      2.00000
      4      -1.5914      2.00000
      5       2.2663      2.00000
      6       3.3627      2.00000
      7       3.7646      2.00000
      8       4.0528      2.00000
      9       4.6830      2.00000
     10       4.9175      2.00000
     11       6.5274     -0.00034
     12       6.5810     -0.00007
     13       7.8721     -0.00000
     14       8.3262     -0.00000
     15       8.5307     -0.00000
     16       9.0017     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3390      2.00000
      2      -4.3390      2.00000
      3      -2.4128      2.00000
      4      -2.4128      2.00000
      5       2.8784      2.00000
      6       2.8784      2.00000
      7       4.1926      2.00000
      8       4.1926      2.00000
      9       4.5253      2.00000
     10       4.5253      2.00000
     11       6.4345     -0.00319
     12       6.4345     -0.00319
     13       7.8808     -0.00000
     14       7.8808     -0.00000
     15       8.6121     -0.00000
     16       8.6121     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0669      2.00000
      2      -4.1222      2.00000
      3      -1.6565      2.00000
      4      -0.3517      2.00000
      5       1.9830      2.00000
      6       2.9992      2.00000
      7       3.2138      2.00000
      8       4.3829      2.00000
      9       4.6451      2.00000
     10       5.6727      2.06482
     11       6.9523     -0.00000
     12       7.7160     -0.00000
     13       8.4867     -0.00000
     14       8.5175     -0.00000
     15       9.1927     -0.00000
     16       9.3651     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9498      2.00000
      2      -4.0066      2.00000
      3      -1.8644      2.00000
      4      -0.4887      2.00000
      5       1.9812      2.00000
      6       2.4843      2.00000
      7       3.7078      2.00000
      8       3.9614      2.00000
      9       5.1364      2.00000
     10       5.5216      2.01000
     11       7.0565     -0.00000
     12       7.1303     -0.00000
     13       8.4440     -0.00000
     14       8.8158     -0.00000
     15       8.9845     -0.00000
     16       9.8071     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6018      2.00000
      2      -3.6653      2.00000
      3      -2.4966      2.00000
      4      -0.8987      2.00000
      5       2.0930      2.00000
      6       2.1567      2.00000
      7       3.6770      2.00000
      8       4.4173      2.00000
      9       4.8867      2.00000
     10       5.0251      2.00000
     11       6.6711     -0.00000
     12       7.3653     -0.00000
     13       8.1754     -0.00000
     14       8.3044     -0.00000
     15       9.1511     -0.00000
     16      10.1907     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0350      2.00000
      2      -3.3999      2.00000
      3      -3.0930      2.00000
      4      -1.5840      2.00000
      5       2.2210      2.00000
      6       2.5242      2.00000
      7       3.7161      2.00000
      8       4.1539      2.00000
      9       4.2538      2.00000
     10       4.8959      2.00000
     11       6.5555     -0.00016
     12       7.4641     -0.00000
     13       7.8084     -0.00000
     14       8.2190     -0.00000
     15       8.9372     -0.00000
     16       9.6906     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2771      2.00000
      2      -4.2771      2.00000
      3      -2.3818      2.00000
      4      -2.3818      2.00000
      5       2.6979      2.00000
      6       2.6979      2.00000
      7       3.4348      2.00000
      8       3.4348      2.00000
      9       4.6864      2.00000
     10       4.6864      2.00000
     11       6.7695     -0.00000
     12       6.7695     -0.00000
     13       8.3180     -0.00000
     14       8.3180     -0.00000
     15       8.9489     -0.00000
     16       8.9489     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8089      2.00000
      2      -3.9813      2.00000
      3      -2.4309      2.00000
      4      -0.5407      2.00000
      5       1.7822      2.00000
      6       3.3047      2.00000
      7       3.7254      2.00000
      8       4.8003      2.00000
      9       4.8115      2.00000
     10       5.5059      2.00749
     11       6.9442     -0.00000
     12       7.1590     -0.00000
     13       7.4814     -0.00000
     14       8.5919     -0.00000
     15       9.0283     -0.00000
     16       9.6469     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6947      2.00000
      2      -3.8670      2.00000
      3      -2.4914      2.00000
      4      -0.6526      2.00000
      5       1.8909      2.00000
      6       2.3652      2.00000
      7       3.7988      2.00000
      8       4.6538      2.00000
      9       5.0834      2.00000
     10       5.4746      2.00402
     11       6.5322     -0.00030
     12       6.9792     -0.00000
     13       8.2122     -0.00000
     14       8.7460     -0.00000
     15       9.0055     -0.00000
     16       9.8563     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3571      2.00000
      2      -3.5301      2.00000
      3      -2.7682      2.00000
      4      -1.0105      2.00000
      5       1.6449      2.00000
      6       2.2098      2.00000
      7       3.0946      2.00000
      8       4.1474      2.00000
      9       4.6658      2.00000
     10       5.4439      2.00206
     11       6.7302     -0.00000
     12       7.0770     -0.00000
     13       8.5088     -0.00000
     14       8.6456     -0.00000
     15       9.7677     -0.00000
     16      10.1270     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8151      2.00000
      2      -3.3635      2.00000
      3      -2.9911      2.00000
      4      -1.5908      2.00000
      5       1.4851      2.00000
      6       2.4876      2.00000
      7       2.9646      2.00000
      8       3.3243      2.00000
      9       4.1046      2.00000
     10       4.7703      2.00000
     11       7.1768     -0.00000
     12       7.5450     -0.00000
     13       8.4161     -0.00000
     14       9.1814     -0.00000
     15       9.3541     -0.00000
     16      10.2376     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1146      2.00000
      2      -4.1146      2.00000
      3      -2.3060      2.00000
      4      -2.3060      2.00000
      5       1.8937      2.00000
      6       1.8937      2.00000
      7       3.3375      2.00000
      8       3.3375      2.00000
      9       3.9409      2.00000
     10       3.9409      2.00000
     11       7.7243     -0.00000
     12       7.7243     -0.00000
     13       8.4744     -0.00000
     14       8.4744     -0.00000
     15       9.9960     -0.00000
     16       9.9960     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4368      2.00000
      2      -3.9276      2.00000
      3      -3.0258      2.00000
      4      -0.9625      2.00000
      5       1.9102      2.00000
      6       3.7475      2.00000
      7       4.1506      2.00000
      8       4.5665      2.00000
      9       4.9056      2.00000
     10       6.0859      0.09141
     11       6.2566     -0.05188
     12       6.6817     -0.00000
     13       7.2184     -0.00000
     14       8.2012     -0.00000
     15       8.4700     -0.00000
     16      10.1095     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3277      2.00000
      2      -3.8202      2.00000
      3      -3.0113      2.00000
      4      -0.9927      2.00000
      5       1.9910      2.00000
      6       2.5830      2.00000
      7       3.8961      2.00000
      8       4.2997      2.00000
      9       4.8942      2.00000
     10       5.7239      2.06747
     11       6.5731     -0.00009
     12       6.9441     -0.00000
     13       7.8701     -0.00000
     14       8.4124     -0.00000
     15       9.0427     -0.00000
     16      10.0755     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0090      2.00000
      2      -3.5258      2.00000
      3      -3.0183      2.00000
      4      -1.1669      2.00000
      5       1.5194      2.00000
      6       2.1520      2.00000
      7       3.0652      2.00000
      8       3.4480      2.00000
      9       4.3592      2.00000
     10       5.1342      2.00000
     11       6.9416     -0.00000
     12       7.5892     -0.00000
     13       8.9295     -0.00000
     14       9.2160     -0.00000
     15       9.5136     -0.00000
     16      10.0697     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5134      2.00000
      2      -3.4396      2.00000
      3      -2.8505      2.00000
      4      -1.6085      2.00000
      5       1.0554      2.00000
      6       1.8991      2.00000
      7       2.7132      2.00000
      8       3.1088      2.00000
      9       3.8783      2.00000
     10       4.2686      2.00000
     11       7.0428     -0.00000
     12       8.1693     -0.00000
     13       8.7902     -0.00000
     14       9.5191     -0.00000
     15      10.4018     -0.00000
     16      10.7855     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9239      2.00000
      2      -3.9239      2.00000
      3      -2.2434      2.00000
      4      -2.2434      2.00000
      5       1.2632      2.00000
      6       1.2632      2.00000
      7       3.0211      2.00000
      8       3.0211      2.00000
      9       3.7084      2.00000
     10       3.7084      2.00000
     11       7.4992     -0.00000
     12       7.4992     -0.00000
     13       9.3945     -0.00000
     14       9.3945     -0.00000
     15      10.7512     -0.00000
     16      10.7512     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.2001      2.00000
      2      -4.0325      2.00000
      3      -3.1866      2.00000
      4      -1.1761      2.00000
      5       2.0637      2.00000
      6       3.9122      2.00000
      7       4.0256      2.00000
      8       4.8994      2.00000
      9       5.1580      2.00000
     10       5.4032      2.00078
     11       6.3499     -0.01577
     12       6.7103     -0.00000
     13       7.1637     -0.00000
     14       7.9670     -0.00000
     15       8.2164     -0.00000
     16       9.9227     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0948      2.00000
      2      -3.9354      2.00000
      3      -3.1400      2.00000
      4      -1.1774      2.00000
      5       2.0860      2.00000
      6       2.8886      2.00000
      7       3.7030      2.00000
      8       4.0378      2.00000
      9       4.7719      2.00000
     10       5.9579      0.92546
     11       6.6881     -0.00000
     12       6.8946     -0.00000
     13       7.5455     -0.00000
     14       8.6568     -0.00000
     15       8.9029     -0.00000
     16       9.8549     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7906      2.00000
      2      -3.6854      2.00000
      3      -3.0234      2.00000
      4      -1.2682      2.00000
      5       1.5657      2.00000
      6       2.1346      2.00000
      7       2.8850      2.00000
      8       3.4956      2.00000
      9       4.1608      2.00000
     10       4.7531      2.00000
     11       7.0615     -0.00000
     12       8.2623     -0.00000
     13       8.7937     -0.00000
     14       8.9910     -0.00000
     15       9.4952     -0.00000
     16      10.4177     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3322      2.00000
      2      -3.5425      2.00000
      3      -2.7679      2.00000
      4      -1.6302      2.00000
      5       0.9658      2.00000
      6       1.5895      2.00000
      7       2.5163      2.00000
      8       3.3480      2.00000
      9       3.5995      2.00000
     10       4.1073      2.00000
     11       6.9922     -0.00000
     12       7.9849     -0.00000
     13       9.3243     -0.00000
     14       9.8756     -0.00000
     15      10.4722     -0.00000
     16      10.8140     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8342      2.00000
      2      -3.8342      2.00000
      3      -2.2231      2.00000
      4      -2.2231      2.00000
      5       1.0403      2.00000
      6       1.0403      2.00000
      7       2.7806      2.00000
      8       2.7806      2.00000
      9       3.7658      2.00000
     10       3.7658      2.00000
     11       7.3057     -0.00000
     12       7.3057     -0.00000
     13       9.8104     -0.00000
     14       9.8104     -0.00000
     15      11.0155     -0.00000
     16      11.0155     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4510      2.00000
      2      -3.8212      2.00000
      3      -3.1478      2.00000
      4      -0.9432      2.00000
      5       1.9699      2.00000
      6       3.7079      2.00000
      7       4.0542      2.00000
      8       4.5659      2.00000
      9       5.0410      2.00000
     10       6.1613     -0.06075
     11       6.3601     -0.01332
     12       6.5127     -0.00050
     13       7.0497     -0.00000
     14       8.3695     -0.00000
     15       8.5310     -0.00000
     16       9.6545     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3413      2.00000
      2      -3.7159      2.00000
      3      -3.1231      2.00000
      4      -0.9882      2.00000
      5       1.9868      2.00000
      6       2.6943      2.00000
      7       3.8725      2.00000
      8       4.3301      2.00000
      9       4.7658      2.00000
     10       5.6613      2.06054
     11       6.4854     -0.00099
     12       7.1993     -0.00000
     13       8.0676     -0.00000
     14       8.2252     -0.00000
     15       8.8225     -0.00000
     16       9.9685     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0205      2.00000
      2      -3.4351      2.00000
      3      -3.0921      2.00000
      4      -1.2050      2.00000
      5       1.5126      2.00000
      6       2.3847      2.00000
      7       2.8971      2.00000
      8       3.4400      2.00000
      9       4.3701      2.00000
     10       5.0389      2.00000
     11       7.1437     -0.00000
     12       7.4773     -0.00000
     13       8.5971     -0.00000
     14       9.2298     -0.00000
     15       9.5869     -0.00000
     16      10.5121     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5209      2.00000
      2      -3.4362      2.00000
      3      -2.8174      2.00000
      4      -1.6538      2.00000
      5       1.0997      2.00000
      6       1.8859      2.00000
      7       2.6453      2.00000
      8       3.1765      2.00000
      9       3.9397      2.00000
     10       4.1796      2.00000
     11       7.1912     -0.00000
     12       7.8839     -0.00000
     13       8.7267     -0.00000
     14       9.9443     -0.00000
     15      10.2659     -0.00000
     16      10.6663     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9271      2.00000
      2      -3.9271      2.00000
      3      -2.2340      2.00000
      4      -2.2340      2.00000
      5       1.2411      2.00000
      6       1.2411      2.00000
      7       3.0334      2.00000
      8       3.0334      2.00000
      9       3.7181      2.00000
     10       3.7181      2.00000
     11       7.4805     -0.00000
     12       7.4805     -0.00000
     13       9.4525     -0.00000
     14       9.4525     -0.00000
     15      10.5997     -0.00000
     16      10.5997     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8188      2.00000
      2      -3.9160      2.00000
      3      -2.5348      2.00000
      4      -0.5051      2.00000
      5       1.8592      2.00000
      6       3.2786      2.00000
      7       3.6420      2.00000
      8       4.8857      2.00000
      9       4.8941      2.00000
     10       5.4276      2.00141
     11       6.8603     -0.00000
     12       7.2806     -0.00000
     13       7.4040     -0.00000
     14       8.3619     -0.00000
     15       9.1614     -0.00000
     16       9.6733     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7042      2.00000
      2      -3.8036      2.00000
      3      -2.5757      2.00000
      4      -0.6542      2.00000
      5       1.9291      2.00000
      6       2.4498      2.00000
      7       3.8850      2.00000
      8       4.5275      2.00000
      9       4.8977      2.00000
     10       5.5297      2.01154
     11       6.4609     -0.00177
     12       7.1990     -0.00000
     13       8.3362     -0.00000
     14       8.4576     -0.00000
     15       8.8318     -0.00000
     16      10.0556     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3656      2.00000
      2      -3.4736      2.00000
      3      -2.8038      2.00000
      4      -1.0750      2.00000
      5       1.6733      2.00000
      6       2.3861      2.00000
      7       3.1166      2.00000
      8       3.9094      2.00000
      9       4.7877      2.00000
     10       5.2735      2.00002
     11       6.5560     -0.00015
     12       7.6095     -0.00000
     13       8.1280     -0.00000
     14       8.5602     -0.00000
     15       9.9146     -0.00000
     16      10.2040     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8213      2.00000
      2      -3.3715      2.00000
      3      -2.9466      2.00000
      4      -1.6356      2.00000
      5       1.4836      2.00000
      6       2.6265      2.00000
      7       2.8842      2.00000
      8       3.2468      2.00000
      9       4.2661      2.00000
     10       4.6254      2.00000
     11       7.1239     -0.00000
     12       7.6730     -0.00000
     13       8.2729     -0.00000
     14       9.0634     -0.00000
     15       9.3912     -0.00000
     16      10.5010     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1181      2.00000
      2      -4.1181      2.00000
      3      -2.2952      2.00000
      4      -2.2952      2.00000
      5       1.8396      2.00000
      6       1.8396      2.00000
      7       3.4592      2.00000
      8       3.4592      2.00000
      9       3.8743      2.00000
     10       3.8744      2.00000
     11       7.7648     -0.00000
     12       7.7648     -0.00000
     13       8.3276     -0.00000
     14       8.3276     -0.00000
     15      10.0860     -0.00000
     16      10.0860     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0716      2.00000
      2      -4.0963      2.00000
      3      -1.7361      2.00000
      4      -0.2932      2.00000
      5       2.0277      2.00000
      6       2.9870      2.00000
      7       3.1667      2.00000
      8       4.4901      2.00000
      9       4.6867      2.00000
     10       5.4538      2.00257
     11       7.1534     -0.00000
     12       7.7795     -0.00000
     13       8.1281     -0.00000
     14       8.2726     -0.00000
     15       9.6233     -0.00000
     16       9.6286     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9543      2.00000
      2      -3.9818      2.00000
      3      -1.9114      2.00000
      4      -0.4923      2.00000
      5       2.0489      2.00000
      6       2.5472      2.00000
      7       3.6600      2.00000
      8       3.9383      2.00000
      9       5.2292      2.00000
     10       5.3224      2.00009
     11       6.9430     -0.00000
     12       7.4013     -0.00000
     13       8.0828     -0.00000
     14       8.9322     -0.00000
     15       9.1603     -0.00000
     16       9.8696     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6059      2.00000
      2      -3.6445      2.00000
      3      -2.5010      2.00000
      4      -0.9496      2.00000
      5       1.9573      2.00000
      6       2.4961      2.00000
      7       3.6773      2.00000
      8       4.1849      2.00000
      9       4.7613      2.00000
     10       5.1587      2.00000
     11       6.5538     -0.00016
     12       7.5890     -0.00000
     13       8.1540     -0.00000
     14       8.5011     -0.00000
     15       8.8021     -0.00000
     16      10.1415     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0382      2.00000
      2      -3.4082      2.00000
      3      -3.0657      2.00000
      4      -1.6056      2.00000
      5       2.0374      2.00000
      6       2.9507      2.00000
      7       3.4129      2.00000
      8       4.1347      2.00000
      9       4.4589      2.00000
     10       4.7523      2.00000
     11       6.4606     -0.00178
     12       7.5572     -0.00000
     13       8.1087     -0.00000
     14       8.3100     -0.00000
     15       8.3598     -0.00000
     16       9.6978     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2792      2.00000
      2      -4.2792      2.00000
      3      -2.3754      2.00000
      4      -2.3754      2.00000
      5       2.5852      2.00000
      6       2.5852      2.00000
      7       3.6394      2.00000
      8       3.6394      2.00000
      9       4.5892      2.00000
     10       4.5892      2.00000
     11       6.7483     -0.00000
     12       6.7483     -0.00000
     13       8.3861     -0.00000
     14       8.3861     -0.00000
     15       8.8195     -0.00000
     16       8.8195     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0250      2.00000
      2      -4.5064      2.00000
      3      -1.2001      2.00000
      4      -0.1595      2.00000
      5       2.7392      2.00000
      6       3.0372      2.00000
      7       3.1750      2.00000
      8       3.7771      2.00000
      9       4.3037      2.00000
     10       4.8658      2.00000
     11       7.2355     -0.00000
     12       7.5863     -0.00000
     13       8.3199     -0.00000
     14       9.2152     -0.00000
     15       9.5622     -0.00000
     16       9.6268     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9075      2.00000
      2      -4.3892      2.00000
      3      -1.5201      2.00000
      4      -0.3520      2.00000
      5       2.6434      2.00000
      6       2.9485      2.00000
      7       3.3211      2.00000
      8       3.9698      2.00000
      9       4.2793      2.00000
     10       5.0558      2.00000
     11       7.0416     -0.00000
     12       7.9987     -0.00000
     13       8.1476     -0.00000
     14       8.4811     -0.00000
     15       9.3634     -0.00000
     16       9.7861     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5580      2.00000
      2      -4.0423      2.00000
      3      -2.3153      2.00000
      4      -0.9508      2.00000
      5       2.6508      2.00000
      6       3.0751      2.00000
      7       3.6323      2.00000
      8       4.2784      2.00000
      9       4.3938      2.00000
     10       5.3685      2.00032
     11       6.3237     -0.02356
     12       7.2033     -0.00000
     13       7.5596     -0.00000
     14       8.5074     -0.00000
     15       8.9980     -0.00000
     16       9.3909     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9871      2.00000
      2      -3.5217      2.00000
      3      -3.2330      2.00000
      4      -1.8142      2.00000
      5       3.0261      2.00000
      6       3.4926      2.00000
      7       4.0564      2.00000
      8       4.4654      2.00000
      9       4.5393      2.00000
     10       4.8772      2.00000
     11       6.2403     -0.05913
     12       6.4167     -0.00463
     13       6.9056     -0.00000
     14       8.0488     -0.00000
     15       8.2767     -0.00000
     16       8.4522     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2203      2.00000
      2      -4.2203      2.00000
      3      -2.6954      2.00000
      4      -2.6954      2.00000
      5       3.6503      2.00000
      6       3.6503      2.00000
      7       4.2652      2.00000
      8       4.2652      2.00000
      9       4.4959      2.00000
     10       4.4959      2.00000
     11       6.2099     -0.06918
     12       6.2099     -0.06918
     13       7.2439     -0.00000
     14       7.2439     -0.00000
     15       8.0167     -0.00000
     16       8.0167     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9335      2.00000
      2      -4.4464      2.00000
      3      -1.6089      2.00000
      4      -0.2163      2.00000
      5       2.5441      2.00000
      6       3.1471      2.00000
      7       3.3597      2.00000
      8       4.1794      2.00000
      9       4.3664      2.00000
     10       5.0483      2.00000
     11       6.8281     -0.00000
     12       7.7682     -0.00000
     13       8.4523     -0.00000
     14       8.5428     -0.00000
     15       9.0686     -0.00000
     16       9.5369     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8169      2.00000
      2      -4.3295      2.00000
      3      -1.8057      2.00000
      4      -0.4228      2.00000
      5       2.4701      2.00000
      6       2.7299      2.00000
      7       3.6049      2.00000
      8       3.9795      2.00000
      9       4.8097      2.00000
     10       5.2855      2.00003
     11       6.7047     -0.00000
     12       7.2028     -0.00000
     13       8.3542     -0.00000
     14       8.9294     -0.00000
     15       9.0229     -0.00000
     16       9.5978     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4708      2.00000
      2      -3.9839      2.00000
      3      -2.4083      2.00000
      4      -0.9918      2.00000
      5       2.1618      2.00000
      6       2.9901      2.00000
      7       3.4026      2.00000
      8       4.4689      2.00000
      9       4.8852      2.00000
     10       5.3339      2.00012
     11       6.3226     -0.02393
     12       6.6321     -0.00002
     13       8.1783     -0.00000
     14       8.4362     -0.00000
     15       8.7089     -0.00000
     16      10.0313     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9080      2.00000
      2      -3.4648      2.00000
      3      -3.2234      2.00000
      4      -1.8029      2.00000
      5       2.3397      2.00000
      6       3.3565      2.00000
      7       3.6721      2.00000
      8       4.1537      2.00000
      9       4.6495      2.00000
     10       4.9804      2.00000
     11       6.3904     -0.00775
     12       6.6323     -0.00002
     13       7.5995     -0.00000
     14       7.8422     -0.00000
     15       8.3939     -0.00000
     16       9.5504     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1590      2.00000
      2      -4.1590      2.00000
      3      -2.6573      2.00000
      4      -2.6573      2.00000
      5       2.9367      2.00000
      6       2.9367      2.00000
      7       4.0519      2.00000
      8       4.0519      2.00000
      9       4.5273      2.00000
     10       4.5273      2.00000
     11       6.6764     -0.00000
     12       6.6764     -0.00000
     13       7.3861     -0.00000
     14       7.3861     -0.00000
     15       8.7478     -0.00000
     16       8.7478     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6718      2.00000
      2      -4.2803      2.00000
      3      -2.4034      2.00000
      4      -0.6057      2.00000
      5       2.5569      2.00000
      6       3.4562      2.00000
      7       3.8366      2.00000
      8       4.5461      2.00000
      9       4.6692      2.00000
     10       5.5422      2.01429
     11       6.2092     -0.06932
     12       7.2006     -0.00000
     13       7.4784     -0.00000
     14       8.4248     -0.00000
     15       9.0243     -0.00000
     16       9.2689     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5583      2.00000
      2      -4.1649      2.00000
      3      -2.4561      2.00000
      4      -0.7264      2.00000
      5       2.3785      2.00000
      6       2.6978      2.00000
      7       3.6807      2.00000
      8       4.7489      2.00000
      9       5.1041      2.00000
     10       5.5792      2.02520
     11       6.1637     -0.06228
     12       6.4607     -0.00178
     13       8.0674     -0.00000
     14       8.7733     -0.00000
     15       8.9472     -0.00000
     16       9.5082     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2232      2.00000
      2      -3.8242      2.00000
      3      -2.7054      2.00000
      4      -1.1319      2.00000
      5       1.6799      2.00000
      6       2.6177      2.00000
      7       3.3417      2.00000
      8       4.1601      2.00000
      9       5.0603      2.00000
     10       5.4083      2.00089
     11       6.3342     -0.02018
     12       6.6923     -0.00000
     13       8.2979     -0.00000
     14       8.7716     -0.00000
     15       9.2957     -0.00000
     16       9.9128     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6866      2.00000
      2      -3.3204      2.00000
      3      -3.2196      2.00000
      4      -1.7933      2.00000
      5       1.5125      2.00000
      6       2.6467      2.00000
      7       2.9919      2.00000
      8       3.7947      2.00000
      9       4.4142      2.00000
     10       5.0681      2.00000
     11       6.6704     -0.00000
     12       7.3100     -0.00000
     13       8.1744     -0.00000
     14       8.6745     -0.00000
     15       9.2272     -0.00000
     16      10.4044     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9977      2.00000
      2      -3.9977      2.00000
      3      -2.5617      2.00000
      4      -2.5617      2.00000
      5       1.9415      2.00000
      6       1.9415      2.00000
      7       3.4104      2.00000
      8       3.4104      2.00000
      9       4.5197      2.00000
     10       4.5197      2.00000
     11       7.2562     -0.00000
     12       7.2562     -0.00000
     13       8.1724     -0.00000
     14       8.1724     -0.00000
     15       9.9982     -0.00000
     16       9.9982     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2892      2.00000
      2      -4.1272      2.00000
      3      -3.1081      2.00000
      4      -1.1263      2.00000
      5       2.8077      2.00000
      6       3.9118      2.00000
      7       4.4658      2.00000
      8       4.7125      2.00000
      9       4.8217      2.00000
     10       5.7071      2.07085
     11       6.2152     -0.06793
     12       6.3425     -0.01774
     13       6.5984     -0.00004
     14       7.9694     -0.00000
     15       8.3787     -0.00000
     16       9.1294     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1812      2.00000
      2      -4.0138      2.00000
      3      -3.0900      2.00000
      4      -1.1534      2.00000
      5       2.6140      2.00000
      6       2.7906      2.00000
      7       3.9813      2.00000
      8       4.5859      2.00000
      9       5.2223      2.00000
     10       5.6260      2.04472
     11       5.8625      1.66196
     12       6.4481     -0.00237
     13       7.7026     -0.00000
     14       8.2139     -0.00000
     15       8.9875     -0.00000
     16       9.4082     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8665      2.00000
      2      -3.6816      2.00000
      3      -3.1003      2.00000
      4      -1.3292      2.00000
      5       1.6004      2.00000
      6       2.2554      2.00000
      7       3.2874      2.00000
      8       3.8017      2.00000
      9       4.7836      2.00000
     10       5.2442      2.00001
     11       6.1664     -0.06389
     12       7.4896     -0.00000
     13       8.7445     -0.00000
     14       9.2271     -0.00000
     15       9.3765     -0.00000
     16       9.7221     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3798      2.00000
      2      -3.3447      2.00000
      3      -3.1205      2.00000
      4      -1.7988      2.00000
      5       1.0873      2.00000
      6       1.8819      2.00000
      7       2.4058      2.00000
      8       3.5571      2.00000
      9       4.2535      2.00000
     10       5.0590      2.00000
     11       6.7182     -0.00000
     12       8.0716     -0.00000
     13       8.5739     -0.00000
     14       9.1770     -0.00000
     15      10.1084     -0.00000
     16      10.4461     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8085      2.00000
      2      -3.8085      2.00000
      3      -2.4699      2.00000
      4      -2.4699      2.00000
      5       1.2611      2.00000
      6       1.2611      2.00000
      7       2.7343      2.00000
      8       2.7343      2.00000
      9       4.6747      2.00000
     10       4.6747      2.00000
     11       7.4296     -0.00000
     12       7.4296     -0.00000
     13       8.8786     -0.00000
     14       8.8786     -0.00000
     15      10.5687     -0.00000
     16      10.5687     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0364      2.00000
      2      -4.1270      2.00000
      3      -3.3881      2.00000
      4      -1.3637      2.00000
      5       2.9860      2.00000
      6       4.2149      2.00000
      7       4.7108      2.00000
      8       4.7468      2.00000
      9       5.1254      2.00000
     10       5.2891      2.00003
     11       5.8121      1.90899
     12       6.2043     -0.07016
     13       6.8864     -0.00000
     14       7.4594     -0.00000
     15       8.1011     -0.00000
     16       8.9212     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9328      2.00000
      2      -4.0182      2.00000
      3      -3.3437      2.00000
      4      -1.3611      2.00000
      5       2.7059      2.00000
      6       3.0590      2.00000
      7       4.0024      2.00000
      8       4.4107      2.00000
      9       4.9229      2.00000
     10       5.7154      2.06985
     11       5.8733      1.59286
     12       6.8128     -0.00000
     13       7.1468     -0.00000
     14       8.4264     -0.00000
     15       8.9141     -0.00000
     16       9.0639     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6347      2.00000
      2      -3.7122      2.00000
      3      -3.2477      2.00000
      4      -1.4442      2.00000
      5       1.7005      2.00000
      6       2.1290      2.00000
      7       2.9714      2.00000
      8       4.1187      2.00000
      9       4.4814      2.00000
     10       4.9625      2.00000
     11       6.2181     -0.06715
     12       8.1675     -0.00000
     13       8.4211     -0.00000
     14       9.1238     -0.00000
     15       9.6210     -0.00000
     16       9.9830     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1905      2.00000
      2      -3.4579      2.00000
      3      -3.0321      2.00000
      4      -1.8120      2.00000
      5       1.0105      2.00000
      6       1.5510      2.00000
      7       2.2077      2.00000
      8       3.3137      2.00000
      9       4.4081      2.00000
     10       4.9673      2.00000
     11       6.7515     -0.00000
     12       8.0754     -0.00000
     13       8.9543     -0.00000
     14       9.4800     -0.00000
     15       9.9703     -0.00000
     16      10.5078     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7193      2.00000
      2      -3.7193      2.00000
      3      -2.4342      2.00000
      4      -2.4342      2.00000
      5       1.0206      2.00000
      6       1.0206      2.00000
      7       2.4701      2.00000
      8       2.4701      2.00000
      9       4.7612      2.00000
     10       4.7612      2.00000
     11       7.4141     -0.00000
     12       7.4141     -0.00000
     13       9.1802     -0.00000
     14       9.1802     -0.00000
     15      10.3979     -0.00000
     16      10.3979     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.3025      2.00000
      2      -4.0674      2.00000
      3      -3.1719      2.00000
      4      -1.1144      2.00000
      5       2.8601      2.00000
      6       3.8713      2.00000
      7       4.4240      2.00000
      8       4.8075      2.00000
      9       4.8214      2.00000
     10       5.5795      2.02532
     11       6.1544     -0.05539
     12       6.5009     -0.00067
     13       6.5923     -0.00005
     14       7.9558     -0.00000
     15       8.4144     -0.00000
     16       9.0167     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1938      2.00000
      2      -3.9554      2.00000
      3      -3.1484      2.00000
      4      -1.1485      2.00000
      5       2.4509      2.00000
      6       3.0876      2.00000
      7       4.0050      2.00000
      8       4.5803      2.00000
      9       4.8726      2.00000
     10       5.6180      2.04105
     11       5.9559      0.94240
     12       6.5862     -0.00006
     13       7.8669     -0.00000
     14       8.1090     -0.00000
     15       8.8338     -0.00000
     16       9.3798     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8769      2.00000
      2      -3.6275      2.00000
      3      -3.1421      2.00000
      4      -1.3459      2.00000
      5       1.5722      2.00000
      6       2.3857      2.00000
      7       3.1870      2.00000
      8       3.9178      2.00000
      9       4.7731      2.00000
     10       5.0031      2.00000
     11       6.3025     -0.03146
     12       7.5694     -0.00000
     13       8.6749     -0.00000
     14       8.9906     -0.00000
     15       9.3013     -0.00000
     16      10.1066     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3863      2.00000
      2      -3.3423      2.00000
      3      -3.1008      2.00000
      4      -1.8216      2.00000
      5       1.1045      2.00000
      6       1.8920      2.00000
      7       2.3666      2.00000
      8       3.5803      2.00000
      9       4.3158      2.00000
     10       4.9716      2.00000
     11       6.7915     -0.00000
     12       7.7379     -0.00000
     13       8.9634     -0.00000
     14       9.3179     -0.00000
     15       9.9291     -0.00000
     16      10.2533     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8110      2.00000
      2      -3.8110      2.00000
      3      -2.4639      2.00000
      4      -2.4639      2.00000
      5       1.2502      2.00000
      6       1.2502      2.00000
      7       2.7340      2.00000
      8       2.7340      2.00000
      9       4.7047      2.00000
     10       4.7047      2.00000
     11       7.3022     -0.00000
     12       7.3022     -0.00000
     13       9.2480     -0.00000
     14       9.2480     -0.00000
     15      10.0943     -0.00000
     16      10.0943     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6805      2.00000
      2      -4.2466      2.00000
      3      -2.4553      2.00000
      4      -0.5864      2.00000
      5       2.6313      2.00000
      6       3.4321      2.00000
      7       3.7539      2.00000
      8       4.6060      2.00000
      9       4.8765      2.00000
     10       5.2032      2.00000
     11       6.3073     -0.02957
     12       7.3649     -0.00000
     13       7.3802     -0.00000
     14       8.1857     -0.00000
     15       9.0988     -0.00000
     16       9.3979     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5667      2.00000
      2      -4.1325      2.00000
      3      -2.4973      2.00000
      4      -0.7249      2.00000
      5       2.2809      2.00000
      6       2.9349      2.00000
      7       3.7717      2.00000
      8       4.4860      2.00000
      9       5.0371      2.00000
     10       5.4854      2.00502
     11       6.3436     -0.01746
     12       6.4956     -0.00077
     13       8.1834     -0.00000
     14       8.6547     -0.00000
     15       8.7553     -0.00000
     16       9.6282     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2305      2.00000
      2      -3.7966      2.00000
      3      -2.7194      2.00000
      4      -1.1628      2.00000
      5       1.6800      2.00000
      6       2.6832      2.00000
      7       3.5478      2.00000
      8       3.9963      2.00000
      9       5.0128      2.00000
     10       5.1626      2.00000
     11       6.2494     -0.05515
     12       7.1311     -0.00000
     13       8.2114     -0.00000
     14       8.5129     -0.00000
     15       9.5974     -0.00000
     16       9.7820     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6918      2.00000
      2      -3.3348      2.00000
      3      -3.1837      2.00000
      4      -1.8154      2.00000
      5       1.5106      2.00000
      6       2.6594      2.00000
      7       2.9779      2.00000
      8       3.8552      2.00000
      9       4.4589      2.00000
     10       4.9777      2.00000
     11       6.4773     -0.00121
     12       7.4753     -0.00000
     13       8.1311     -0.00000
     14       8.9055     -0.00000
     15       9.1908     -0.00000
     16      10.1110     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0005      2.00000
      2      -4.0005      2.00000
      3      -2.5550      2.00000
      4      -2.5550      2.00000
      5       1.9169      2.00000
      6       1.9169      2.00000
      7       3.4179      2.00000
      8       3.4179      2.00000
      9       4.5785      2.00000
     10       4.5785      2.00000
     11       7.0161     -0.00000
     12       7.0161     -0.00000
     13       8.4974     -0.00000
     14       8.4974     -0.00000
     15       9.8147     -0.00000
     16       9.8147     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9375      2.00000
      2      -4.4324      2.00000
      3      -1.6486      2.00000
      4      -0.1888      2.00000
      5       2.5983      2.00000
      6       3.1363      2.00000
      7       3.2912      2.00000
      8       4.3450      2.00000
      9       4.3928      2.00000
     10       4.8460      2.00000
     11       6.8815     -0.00000
     12       7.9268     -0.00000
     13       8.0661     -0.00000
     14       8.4059     -0.00000
     15       9.5668     -0.00000
     16       9.6830     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8208      2.00000
      2      -4.3161      2.00000
      3      -1.8290      2.00000
      4      -0.4261      2.00000
      5       2.4077      2.00000
      6       2.9660      2.00000
      7       3.6776      2.00000
      8       3.7406      2.00000
      9       4.8370      2.00000
     10       5.2170      2.00000
     11       6.7049     -0.00000
     12       7.2516     -0.00000
     13       8.1819     -0.00000
     14       9.0433     -0.00000
     15       9.1178     -0.00000
     16       9.6783     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4743      2.00000
      2      -3.9727      2.00000
      3      -2.4093      2.00000
      4      -1.0170      2.00000
      5       2.1202      2.00000
      6       3.2117      2.00000
      7       3.5111      2.00000
      8       4.1626      2.00000
      9       4.8860      2.00000
     10       5.1659      2.00000
     11       6.4390     -0.00289
     12       6.7333     -0.00000
     13       8.3090     -0.00000
     14       8.3854     -0.00000
     15       8.6333     -0.00000
     16       9.9378     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9106      2.00000
      2      -3.4667      2.00000
      3      -3.2104      2.00000
      4      -1.8134      2.00000
      5       2.2720      2.00000
      6       3.5867      2.00000
      7       3.7634      2.00000
      8       3.9584      2.00000
      9       4.6589      2.00000
     10       4.8946      2.00000
     11       6.1161      0.00301
     12       6.9515     -0.00000
     13       7.4892     -0.00000
     14       8.1148     -0.00000
     15       8.2579     -0.00000
     16       9.4364     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1607      2.00000
      2      -4.1607      2.00000
      3      -2.6533      2.00000
      4      -2.6533      2.00000
      5       2.8792      2.00000
      6       2.8792      2.00000
      7       4.1411      2.00000
      8       4.1411      2.00000
      9       4.5772      2.00000
     10       4.5772      2.00000
     11       6.3479     -0.01630
     12       6.3479     -0.01630
     13       7.7586     -0.00000
     14       7.7586     -0.00000
     15       8.6038     -0.00000
     16       8.6038     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.987 -67.679   0.033  -0.018  -0.000   0.053  -0.028  -0.000
-67.679 116.977  -0.055   0.029   0.000  -0.088   0.047   0.000
  0.033  -0.055   9.223   0.001  -0.000  14.689   0.002  -0.000
 -0.018   0.029   0.001   9.226  -0.000   0.002  14.693  -0.000
 -0.000   0.000  -0.000  -0.000   9.225  -0.000  -0.000  14.691
  0.053  -0.088  14.689   0.002  -0.000  23.403   0.004  -0.000
 -0.028   0.047   0.002  14.693  -0.000   0.004  23.410  -0.000
 -0.000   0.000  -0.000  -0.000  14.691  -0.000  -0.000  23.407
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.002  -0.004  -0.003   0.004  -0.000  -0.004   0.007  -0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.112   0.066  -0.000   0.018  -0.012  -0.000   0.000   0.002  -0.001   0.000   0.003
  0.009   0.006   0.052  -0.029   0.000  -0.013   0.008  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.112   0.052   2.685  -0.025   0.000  -0.662  -0.009   0.000   0.000  -0.000  -0.044   0.000  -0.011
  0.066  -0.029  -0.025   2.487   0.000  -0.009  -0.615   0.000   0.000   0.054  -0.112   0.000   0.006
  0.000   0.000   0.000   0.000   2.712   0.000   0.000  -0.695   0.121   0.000   0.000   0.012  -0.000
  0.018  -0.013  -0.662  -0.009   0.000   0.194   0.006  -0.000   0.000   0.001   0.010  -0.000   0.003
 -0.012   0.008  -0.009  -0.615   0.000   0.006   0.179   0.000   0.000  -0.013   0.027   0.000  -0.001
 -0.000   0.000   0.000   0.000  -0.695   0.000   0.000   0.208  -0.029   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.121   0.000  -0.000  -0.029   0.018   0.000  -0.000   0.003   0.000
  0.002   0.000  -0.000   0.054   0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.000  -0.044  -0.112   0.000   0.010   0.027   0.000   0.000  -0.003   0.015   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.012   0.000   0.000  -0.001   0.003  -0.000   0.000   0.007  -0.000
  0.003   0.000  -0.011   0.006   0.000   0.003  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0111: real time    0.0111
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1097: real time    0.1097
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.14752    -7.14752    -7.14752
  Ewald    -174.66572  -197.77305  -242.35444     0.00000    -3.40597     0.00000
  Hartree    29.25422    20.31875    -6.57517    -0.00000    -2.30781    -0.00000
  E(xc)     -79.82006   -79.87700   -79.92070    -0.00000    -0.04563     0.00000
  Local    -162.82206  -132.79363   -61.44866    -0.00000     4.92682    -0.00000
  n-local   331.52306   331.73376   330.95328     0.36181     0.61333    -0.45347
  augment   -68.52553   -68.82572   -68.77236    -0.00000    -0.18708    -0.00000
  Kinetic   132.37310   134.38793   134.63510     0.75862     0.40860    -0.26957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16950     0.02351    -0.63047     0.00000     0.00227     0.00000
  in kB       2.03547     0.28229    -7.57125     0.00000     0.02721     0.00000
  external pressure =       -1.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      133.42
      direct lattice vectors                 reciprocal lattice vectors
     4.317436721  0.000000000  0.000000000     0.231618913  0.000000000  0.000000000
     0.000000000  4.634938282 -0.495315078     0.000000000  0.213520802 -0.020884205
     0.000000000  0.645359710  6.598179029     0.000000000  0.016028676  0.149989222

  length of vectors
     4.317436721  4.661329199  6.629664822     0.231618913  0.214539700  0.150843247


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.414E-13 0.871E+01 -.266E+02   -.542E-14 -.133E+02 0.290E+02   -.139E-16 0.468E+01 -.248E+01   -.103E-14 -.113E-04 0.478E-03
   -.370E-13 -.105E+02 -.324E+02   0.239E-14 0.147E+02 0.367E+02   0.173E-17 -.408E+01 -.434E+01   0.171E-15 -.887E-03 0.467E-03
   -.575E-13 0.105E+02 0.324E+02   -.228E-14 -.147E+02 -.367E+02   -.173E-17 0.408E+01 0.434E+01   -.519E-15 0.887E-03 -.467E-03
   -.261E-13 -.871E+01 0.266E+02   0.376E-14 0.133E+02 -.290E+02   0.139E-16 -.468E+01 0.248E+01   0.347E-15 0.113E-04 -.478E-03
 -----------------------------------------------------------------------------------------------
   -.162E-12 0.165E-05 0.209E-04   -.155E-14 0.000E+00 -.711E-14   0.000E+00 0.000E+00 0.000E+00   -.103E-14 -.136E-08 -.145E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23808      3.64728      4.02592         0.000000      0.065621      0.009596
      1.07936      0.94955      4.96197         0.000000      0.074342      0.048233
      3.23808      4.33074      1.14089         0.000000     -0.074342     -0.048233
      1.07936      1.63302      2.07694         0.000000     -0.065621     -0.009596
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.14347163 eV

  energy  without entropy=      -16.14794617  energy(sigma->0) =      -16.14496314
 
 d Force = 0.4445565E-02[ 0.421E-02, 0.468E-02]  d Energy = 0.4859745E-02-0.414E-03
 d Force = 0.1669224E+00[ 0.173E+00, 0.161E+00]  d Ewald  = 0.1136436E+01-0.970E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0164
     LOOP+:  cpu time    4.6275: real time    4.6854


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0055: real time    0.0075
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8822: real time    0.8873
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8995: real time    0.9066

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4033486E-02  (-0.1666407E+00)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.1969601 magnetization 

 Broyden mixing:
  rms(total) = 0.47203E-01    rms(broyden)= 0.47199E-01
  rms(prec ) = 0.87207E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.22910883
  Ewald energy   TEWEN  =      -617.15935705
  -Hartree energ DENC   =       -42.96291584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97481592
  PAW double counting   =      1133.81060184     -918.18159758
  entropy T*S    EENTRO =         0.00388132
  eigenvalues    EBANDS =        19.74302369
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14750480 eV

  energy without entropy =      -16.15138612  energy(sigma->0) =      -16.14879857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9782: real time    0.9795
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9920: real time    1.0027

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.1721941E-02  (-0.5280520E-02)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.1954096 magnetization 

 Broyden mixing:
  rms(total) = 0.28066E-01    rms(broyden)= 0.28066E-01
  rms(prec ) = 0.51154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7764
  1.7764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.22910883
  Ewald energy   TEWEN  =      -617.15935705
  -Hartree energ DENC   =       -42.75755961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95277731
  PAW double counting   =      1142.59220586     -926.96504477
  entropy T*S    EENTRO =         0.00392120
  eigenvalues    EBANDS =        19.51915408
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14578286 eV

  energy without entropy =      -16.14970406  energy(sigma->0) =      -16.14708993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9412: real time    0.9434
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9662

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.2794539E-02  (-0.6289413E-03)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2005358 magnetization 

 Broyden mixing:
  rms(total) = 0.67314E-02    rms(broyden)= 0.67313E-02
  rms(prec ) = 0.11366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6113
  1.0777  2.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.22910883
  Ewald energy   TEWEN  =      -617.15935705
  -Hartree energ DENC   =       -42.54792931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91743004
  PAW double counting   =      1154.67170213     -939.04821927
  entropy T*S    EENTRO =         0.00398439
  eigenvalues    EBANDS =        19.28058609
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14298832 eV

  energy without entropy =      -16.14697271  energy(sigma->0) =      -16.14431645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9691: real time    0.9704
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9828: real time    0.9931

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) : 0.9285931E-05  (-0.7225939E-04)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2016443 magnetization 

 Broyden mixing:
  rms(total) = 0.45050E-02    rms(broyden)= 0.45049E-02
  rms(prec ) = 0.56366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4364
  2.1390  1.0850  1.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.22910883
  Ewald energy   TEWEN  =      -617.15935705
  -Hartree energ DENC   =       -42.52690879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90999669
  PAW double counting   =      1154.24039755     -938.62086748
  entropy T*S    EENTRO =         0.00397009
  eigenvalues    EBANDS =        19.25610860
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14297903 eV

  energy without entropy =      -16.14694913  energy(sigma->0) =      -16.14430240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0133
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9104: real time    0.9115
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9151: real time    0.9274

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.8869995E-06  (-0.3690497E-05)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2016443 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.22910883
  Ewald energy   TEWEN  =      -617.15935705
  -Hartree energ DENC   =       -42.52287569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90784771
  PAW double counting   =      1152.15126865     -936.53438830
  entropy T*S    EENTRO =         0.00396845
  eigenvalues    EBANDS =        19.25257700
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14297992 eV

  energy without entropy =      -16.14694837  energy(sigma->0) =      -16.14430274


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8181       2 -86.8459       3 -86.8459       4 -86.8181
 
 
 
 E-fermi :   6.0656     XC(G=0):  -9.0987     alpha+bet :-10.8555


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1818      2.00000
      2      -3.8970      2.00000
      3      -1.1316      2.00000
      4      -0.5589      2.00000
      5       2.0815      2.00000
      6       3.0364      2.00000
      7       3.2266      2.00000
      8       4.1536      2.00000
      9       4.9979      2.00000
     10       5.5730      2.00273
     11       7.8836     -0.00000
     12       7.9588     -0.00000
     13       8.7070     -0.00000
     14       9.1225     -0.00000
     15       9.2587     -0.00000
     16       9.4989     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0594      2.00000
      2      -3.7778      2.00000
      3      -1.4698      2.00000
      4      -0.5723      2.00000
      5       2.0101      2.00000
      6       2.9470      2.00000
      7       3.1704      2.00000
      8       4.4293      2.00000
      9       4.9101      2.00000
     10       5.3203      2.00000
     11       7.9100     -0.00000
     12       8.0816     -0.00000
     13       8.7123     -0.00000
     14       8.7280     -0.00000
     15       9.1691     -0.00000
     16       9.7699     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6952      2.00000
      2      -3.4264      2.00000
      3      -2.3084      2.00000
      4      -0.7542      2.00000
      5       1.8191      2.00000
      6       3.0465      2.00000
      7       3.3159      2.00000
      8       4.4326      2.00000
      9       4.9064      2.00000
     10       4.9865      2.00000
     11       7.3077     -0.00000
     12       7.4382     -0.00000
     13       8.5806     -0.00000
     14       8.8464     -0.00000
     15       9.3590     -0.00000
     16       9.7609     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0995      2.00000
      2      -3.3406      2.00000
      3      -2.8394      2.00000
      4      -1.3244      2.00000
      5       1.9601      2.00000
      6       3.3048      2.00000
      7       3.6767      2.00000
      8       3.8074      2.00000
      9       4.7954      2.00000
     10       5.0548      2.00000
     11       6.7509     -0.00001
     12       6.7857     -0.00000
     13       8.5754     -0.00000
     14       8.6920     -0.00000
     15       9.0530     -0.00000
     16       9.0883     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2957      2.00000
      2      -4.2957      2.00000
      3      -2.1098      2.00000
      4      -2.1098      2.00000
      5       2.5593      2.00000
      6       2.5593      2.00000
      7       4.1623      2.00000
      8       4.1623      2.00000
      9       4.5491      2.00000
     10       4.5491      2.00000
     11       6.7356     -0.00002
     12       6.7356     -0.00002
     13       8.2217     -0.00000
     14       8.2217     -0.00000
     15       9.1408     -0.00000
     16       9.1408     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0951      2.00000
      2      -3.8391      2.00000
      3      -1.6355      2.00000
      4      -0.3750      2.00000
      5       1.8831      2.00000
      6       3.1373      2.00000
      7       3.2886      2.00000
      8       4.6952      2.00000
      9       5.0629      2.00000
     10       5.2616      2.00000
     11       7.8853     -0.00000
     12       7.9524     -0.00000
     13       8.4985     -0.00000
     14       8.8397     -0.00000
     15       9.2529     -0.00000
     16       9.5831     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9735      2.00000
      2      -3.7204      2.00000
      3      -1.8079      2.00000
      4      -0.4914      2.00000
      5       1.8466      2.00000
      6       2.6405      2.00000
      7       3.7696      2.00000
      8       4.2384      2.00000
      9       5.0921      2.00000
     10       5.4726      2.00023
     11       7.1840     -0.00000
     12       7.9248     -0.00000
     13       8.9448     -0.00000
     14       9.0234     -0.00000
     15       9.1966     -0.00000
     16       9.7172     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6122      2.00000
      2      -3.3706      2.00000
      3      -2.4081      2.00000
      4      -0.7877      2.00000
      5       1.8583      2.00000
      6       2.2928      2.00000
      7       3.8833      2.00000
      8       4.3877      2.00000
      9       4.5102      2.00000
     10       5.2019      2.00000
     11       6.8607     -0.00000
     12       7.8627     -0.00000
     13       8.5820     -0.00000
     14       8.8687     -0.00000
     15       9.2079     -0.00000
     16      10.2397     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0234      2.00000
      2      -3.3183      2.00000
      3      -2.7992      2.00000
      4      -1.3344      2.00000
      5       1.9642      2.00000
      6       2.5781      2.00000
      7       3.3764      2.00000
      8       4.2053      2.00000
      9       4.4218      2.00000
     10       4.8592      2.00000
     11       6.8320     -0.00000
     12       7.5620     -0.00000
     13       8.3234     -0.00000
     14       8.5791     -0.00000
     15       9.1208     -0.00000
     16       9.9851     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2358      2.00000
      2      -4.2358      2.00000
      3      -2.0820      2.00000
      4      -2.0820      2.00000
      5       2.4799      2.00000
      6       2.4799      2.00000
      7       3.3400      2.00000
      8       3.3400      2.00000
      9       4.8285      2.00000
     10       4.8285      2.00000
     11       6.9241     -0.00000
     12       6.9241     -0.00000
     13       8.6599     -0.00000
     14       8.6599     -0.00000
     15       9.2430     -0.00000
     16       9.2430     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8460      2.00000
      2      -3.7092      2.00000
      3      -2.4185      2.00000
      4      -0.4054      2.00000
      5       1.5615      2.00000
      6       3.4275      2.00000
      7       3.8356      2.00000
      8       4.5067      2.00000
      9       5.2133      2.00000
     10       5.7127      2.03168
     11       7.3525     -0.00000
     12       7.5614     -0.00000
     13       7.9875     -0.00000
     14       8.9116     -0.00000
     15       9.2974     -0.00000
     16       9.7460     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7270      2.00000
      2      -3.5921      2.00000
      3      -2.4598      2.00000
      4      -0.5167      2.00000
      5       1.6602      2.00000
      6       2.4979      2.00000
      7       4.0952      2.00000
      8       4.5788      2.00000
      9       4.8216      2.00000
     10       5.6694      2.01699
     11       6.7766     -0.00001
     12       7.8302     -0.00000
     13       8.5813     -0.00000
     14       8.9669     -0.00000
     15       9.2899     -0.00000
     16       9.9880     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3750      2.00000
      2      -3.2491      2.00000
      3      -2.6979      2.00000
      4      -0.8584      2.00000
      5       1.7973      2.00000
      6       1.9426      2.00000
      7       3.3258      2.00000
      8       4.1169      2.00000
      9       4.4447      2.00000
     10       5.4738      2.00023
     11       7.0282     -0.00000
     12       7.3646     -0.00000
     13       8.8025     -0.00000
     14       9.1471     -0.00000
     15      10.1025     -0.00000
     16      10.3382     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8090      2.00000
      2      -3.2968      2.00000
      3      -2.6980      2.00000
      4      -1.3643      2.00000
      5       1.5652      2.00000
      6       2.3702      2.00000
      7       2.7841      2.00000
      8       3.5248      2.00000
      9       3.8704      2.00000
     10       4.9443      2.00000
     11       7.2072     -0.00000
     12       7.6499     -0.00000
     13       8.5701     -0.00000
     14       9.4505     -0.00000
     15       9.7719     -0.00000
     16      10.7666     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0768      2.00000
      2      -4.0768      2.00000
      3      -2.0236      2.00000
      4      -2.0236      2.00000
      5       1.9181      2.00000
      6       1.9181      2.00000
      7       3.0670      2.00000
      8       3.0670      2.00000
      9       4.1337      2.00000
     10       4.1337      2.00000
     11       7.7016     -0.00000
     12       7.7016     -0.00000
     13       8.6222     -0.00000
     14       8.6222     -0.00000
     15      10.5025     -0.00000
     16      10.5025     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4896      2.00000
      2      -3.7488      2.00000
      3      -2.9147      2.00000
      4      -0.7194      2.00000
      5       1.5666      2.00000
      6       3.8333      2.00000
      7       3.8466      2.00000
      8       4.5987      2.00000
      9       5.2678      2.00000
     10       6.4226     -0.03003
     11       6.6830     -0.00011
     12       6.8711     -0.00000
     13       8.0583     -0.00000
     14       8.6371     -0.00000
     15       8.8103     -0.00000
     16      10.1678     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3750      2.00000
      2      -3.6444      2.00000
      3      -2.8866      2.00000
      4      -0.7543      2.00000
      5       1.6774      2.00000
      6       2.6984      2.00000
      7       3.8042      2.00000
      8       4.2644      2.00000
      9       5.0511      2.00000
     10       5.8749      2.03921
     11       6.9309     -0.00000
     12       7.7917     -0.00000
     13       8.0863     -0.00000
     14       8.7226     -0.00000
     15       9.4330     -0.00000
     16      10.1935     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0396      2.00000
      2      -3.3811      2.00000
      3      -2.8387      2.00000
      4      -0.9437      2.00000
      5       1.6330      2.00000
      6       2.0066      2.00000
      7       2.9937      2.00000
      8       3.7304      2.00000
      9       3.9650      2.00000
     10       5.4129      2.00004
     11       7.1552     -0.00000
     12       7.8103     -0.00000
     13       8.9244     -0.00000
     14       9.7850     -0.00000
     15       9.8622     -0.00000
     16      10.7081     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5158      2.00000
      2      -3.3772      2.00000
      3      -2.5849      2.00000
      4      -1.3802      2.00000
      5       1.1671      2.00000
      6       2.0136      2.00000
      7       2.6515      2.00000
      8       3.0575      2.00000
      9       3.7389      2.00000
     10       4.3213      2.00000
     11       6.9228     -0.00000
     12       8.0435     -0.00000
     13       9.0169     -0.00000
     14      10.4757     -0.00000
     15      10.8796     -0.00000
     16      11.1000     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8895      2.00000
      2      -3.8895      2.00000
      3      -1.9892      2.00000
      4      -1.9892      2.00000
      5       1.3543      2.00000
      6       1.3543      2.00000
      7       3.1529      2.00000
      8       3.1529      2.00000
      9       3.4835      2.00000
     10       3.4835      2.00000
     11       7.2870     -0.00000
     12       7.2870     -0.00000
     13       9.9873     -0.00000
     14       9.9873     -0.00000
     15      11.1825     -0.00000
     16      11.1825     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2613      2.00000
      2      -3.9625      2.00000
      3      -2.9525      2.00000
      4      -0.9103      2.00000
      5       1.6600      2.00000
      6       3.5302      2.00000
      7       4.1251      2.00000
      8       5.1519      2.00000
      9       5.3189      2.00000
     10       5.6260      2.00802
     11       6.6824     -0.00012
     12       7.3235     -0.00000
     13       7.9393     -0.00000
     14       8.3308     -0.00000
     15       8.5629     -0.00000
     16      10.3278     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1502      2.00000
      2      -3.8651      2.00000
      3      -2.9021      2.00000
      4      -0.9096      2.00000
      5       1.7568      2.00000
      6       2.9167      2.00000
      7       3.5943      2.00000
      8       3.9357      2.00000
      9       5.0891      2.00000
     10       6.2596     -0.04349
     11       7.0059     -0.00000
     12       7.4981     -0.00000
     13       7.8248     -0.00000
     14       9.0385     -0.00000
     15       9.3735     -0.00000
     16      10.1213     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8282      2.00000
      2      -3.6177      2.00000
      3      -2.7782      2.00000
      4      -0.9982      2.00000
      5       1.6682      2.00000
      6       1.9902      2.00000
      7       2.8066      2.00000
      8       3.7046      2.00000
      9       3.7903      2.00000
     10       5.1299      2.00000
     11       7.1781     -0.00000
     12       8.7415     -0.00000
     13       8.7509     -0.00000
     14       9.1805     -0.00000
     15      10.1695     -0.00000
     16      10.9232     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3392      2.00000
      2      -3.4808      2.00000
      3      -2.5314      2.00000
      4      -1.3720      2.00000
      5       1.0401      2.00000
      6       1.7442      2.00000
      7       2.6397      2.00000
      8       3.1076      2.00000
      9       3.6612      2.00000
     10       3.9787      2.00000
     11       6.8098     -0.00000
     12       7.8365     -0.00000
     13      10.0631     -0.00000
     14      10.3979     -0.00000
     15      11.0372     -0.00000
     16      11.3213     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8001      2.00000
      2      -3.8001      2.00000
      3      -1.9881      2.00000
      4      -1.9881      2.00000
      5       1.1596      2.00000
      6       1.1596      2.00000
      7       3.1136      2.00000
      8       3.1136      2.00000
      9       3.3319      2.00000
     10       3.3319      2.00000
     11       7.0679     -0.00000
     12       7.0679     -0.00000
     13      10.7830     -0.00000
     14      10.7830     -0.00000
     15      11.3156     -0.00000
     16      11.3156     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1122      2.00000
      2      -4.1189      2.00000
      3      -1.1112      2.00000
      4      -0.3315      2.00000
      5       2.3108      2.00000
      6       3.0749      2.00000
      7       3.1111      2.00000
      8       4.0364      2.00000
      9       4.8232      2.00000
     10       5.8435      2.06623
     11       7.3739     -0.00000
     12       7.7037     -0.00000
     13       8.3450     -0.00000
     14       9.2496     -0.00000
     15       9.5584     -0.00000
     16       9.7395     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9900      2.00000
      2      -3.9987      2.00000
      3      -1.4351      2.00000
      4      -0.4047      2.00000
      5       2.2251      2.00000
      6       2.9917      2.00000
      7       3.1098      2.00000
      8       4.2969      2.00000
      9       4.7252      2.00000
     10       5.6705      2.01730
     11       7.4147     -0.00000
     12       8.0129     -0.00000
     13       8.2076     -0.00000
     14       8.7631     -0.00000
     15       9.3306     -0.00000
     16      10.0521     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6265      2.00000
      2      -3.6439      2.00000
      3      -2.2558      2.00000
      4      -0.7455      2.00000
      5       2.0879      2.00000
      6       3.0692      2.00000
      7       3.3612      2.00000
      8       4.6015      2.00000
      9       4.7659      2.00000
     10       5.0778      2.00000
     11       7.2747     -0.00000
     12       7.4055     -0.00000
     13       7.7309     -0.00000
     14       8.7896     -0.00000
     15       9.2818     -0.00000
     16       9.8628     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0322      2.00000
      2      -3.3032      2.00000
      3      -3.0234      2.00000
      4      -1.4533      2.00000
      5       2.3221      2.00000
      6       3.4063      2.00000
      7       3.8191      2.00000
      8       4.1079      2.00000
      9       4.7081      2.00000
     10       4.9927      2.00000
     11       6.5919     -0.00126
     12       6.6964     -0.00008
     13       7.9877     -0.00000
     14       8.4688     -0.00000
     15       8.6742     -0.00000
     16       9.1742     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2317      2.00000
      2      -4.2317      2.00000
      3      -2.2947      2.00000
      4      -2.2947      2.00000
      5       2.9458      2.00000
      6       2.9458      2.00000
      7       4.2068      2.00000
      8       4.2068      2.00000
      9       4.5887      2.00000
     10       4.5887      2.00000
     11       6.5097     -0.00735
     12       6.5097     -0.00735
     13       8.0074     -0.00000
     14       8.0074     -0.00000
     15       8.7639     -0.00000
     16       8.7639     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0211      2.00000
      2      -4.0756      2.00000
      3      -1.5533      2.00000
      4      -0.2435      2.00000
      5       2.0714      2.00000
      6       3.2205      2.00000
      7       3.2570      2.00000
      8       4.4975      2.00000
      9       4.8661      2.00000
     10       5.7116      2.03125
     11       7.0121     -0.00000
     12       7.8419     -0.00000
     13       8.6714     -0.00000
     14       8.6823     -0.00000
     15       9.3955     -0.00000
     16       9.5491     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8998      2.00000
      2      -3.9555      2.00000
      3      -1.7430      2.00000
      4      -0.3703      2.00000
      5       2.0682      2.00000
      6       2.5934      2.00000
      7       3.8001      2.00000
      8       4.1081      2.00000
      9       5.2420      2.00000
     10       5.5900      2.00393
     11       7.1248     -0.00000
     12       7.3053     -0.00000
     13       8.6126     -0.00000
     14       8.9501     -0.00000
     15       9.1813     -0.00000
     16      10.0464     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5395      2.00000
      2      -3.6006      2.00000
      3      -2.3548      2.00000
      4      -0.7619      2.00000
      5       2.1683      2.00000
      6       2.2153      2.00000
      7       3.7825      2.00000
      8       4.4699      2.00000
      9       4.9819      2.00000
     10       5.0956      2.00000
     11       6.7948     -0.00000
     12       7.4349     -0.00000
     13       8.2456     -0.00000
     14       8.5297     -0.00000
     15       9.3200     -0.00000
     16      10.3310     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9528      2.00000
      2      -3.2695      2.00000
      3      -3.0053      2.00000
      4      -1.4479      2.00000
      5       2.2588      2.00000
      6       2.5959      2.00000
      7       3.7912      2.00000
      8       4.2254      2.00000
      9       4.3420      2.00000
     10       4.9572      2.00000
     11       6.6586     -0.00023
     12       7.5211     -0.00000
     13       7.8970     -0.00000
     14       8.3275     -0.00000
     15       9.0770     -0.00000
     16       9.7804     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1697      2.00000
      2      -4.1697      2.00000
      3      -2.2691      2.00000
      4      -2.2691      2.00000
      5       2.7572      2.00000
      6       2.7572      2.00000
      7       3.4928      2.00000
      8       3.4928      2.00000
      9       4.7788      2.00000
     10       4.7788      2.00000
     11       6.8370     -0.00000
     12       6.8370     -0.00000
     13       8.4083     -0.00000
     14       8.4083     -0.00000
     15       9.0441     -0.00000
     16       9.0441     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7664      2.00000
      2      -3.9483      2.00000
      3      -2.3471      2.00000
      4      -0.4000      2.00000
      5       1.8368      2.00000
      6       3.5206      2.00000
      7       3.8416      2.00000
      8       4.8790      2.00000
      9       5.0038      2.00000
     10       5.6054      2.00539
     11       7.0224     -0.00000
     12       7.3594     -0.00000
     13       7.6748     -0.00000
     14       8.8250     -0.00000
     15       9.2579     -0.00000
     16       9.7871     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6478      2.00000
      2      -3.8293      2.00000
      3      -2.3957      2.00000
      4      -0.5059      2.00000
      5       1.9504      2.00000
      6       2.5005      2.00000
      7       3.9584      2.00000
      8       4.7321      2.00000
      9       5.1771      2.00000
     10       5.6047      2.00531
     11       6.7104     -0.00005
     12       7.0914     -0.00000
     13       8.4787     -0.00000
     14       8.8958     -0.00000
     15       9.2032     -0.00000
     16      10.0479     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2975      2.00000
      2      -3.4783      2.00000
      3      -2.6476      2.00000
      4      -0.8612      2.00000
      5       1.7241      2.00000
      6       2.2797      2.00000
      7       3.2131      2.00000
      8       4.2571      2.00000
      9       4.7222      2.00000
     10       5.5576      2.00193
     11       6.9040     -0.00000
     12       7.1435     -0.00000
     13       8.6377     -0.00000
     14       8.7979     -0.00000
     15       9.9111     -0.00000
     16      10.3182     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7350      2.00000
      2      -3.2386      2.00000
      3      -2.9154      2.00000
      4      -1.4562      2.00000
      5       1.5322      2.00000
      6       2.5754      2.00000
      7       3.0449      2.00000
      8       3.4267      2.00000
      9       4.1913      2.00000
     10       4.9013      2.00000
     11       7.2284     -0.00000
     12       7.6208     -0.00000
     13       8.4878     -0.00000
     14       9.3011     -0.00000
     15       9.4330     -0.00000
     16      10.3129     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0094      2.00000
      2      -4.0094      2.00000
      3      -2.2004      2.00000
      4      -2.2004      2.00000
      5       1.9487      2.00000
      6       1.9487      2.00000
      7       3.4358      2.00000
      8       3.4358      2.00000
      9       4.0498      2.00000
     10       4.0498      2.00000
     11       7.7613     -0.00000
     12       7.7613     -0.00000
     13       8.5710     -0.00000
     14       8.5710     -0.00000
     15      10.0439     -0.00000
     16      10.0439     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4035      2.00000
      2      -3.9031      2.00000
      3      -2.9450      2.00000
      4      -0.8153      2.00000
      5       1.9486      2.00000
      6       3.9503      2.00000
      7       4.1894      2.00000
      8       4.7420      2.00000
      9       5.0922      2.00000
     10       6.2861     -0.06555
     11       6.4423     -0.02284
     12       6.9001     -0.00000
     13       7.3303     -0.00000
     14       8.4744     -0.00000
     15       8.7378     -0.00000
     16      10.3058     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2896      2.00000
      2      -3.7899      2.00000
      3      -2.9239      2.00000
      4      -0.8411      2.00000
      5       2.0367      2.00000
      6       2.7345      2.00000
      7       4.0416      2.00000
      8       4.3395      2.00000
      9       5.0532      2.00000
     10       5.9173      1.94680
     11       6.8154     -0.00000
     12       7.0683     -0.00000
     13       8.1093     -0.00000
     14       8.6314     -0.00000
     15       9.2599     -0.00000
     16      10.2742     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9569      2.00000
      2      -3.4741      2.00000
      3      -2.9195      2.00000
      4      -1.0116      2.00000
      5       1.6142      2.00000
      6       2.2255      2.00000
      7       3.1616      2.00000
      8       3.5851      2.00000
      9       4.4086      2.00000
     10       5.3156      2.00000
     11       7.0544     -0.00000
     12       7.7538     -0.00000
     13       9.0796     -0.00000
     14       9.3534     -0.00000
     15       9.7782     -0.00000
     16      10.2232     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4388      2.00000
      2      -3.3282      2.00000
      3      -2.7773      2.00000
      4      -1.4716      2.00000
      5       1.1144      2.00000
      6       1.9914      2.00000
      7       2.8268      2.00000
      8       3.1863      2.00000
      9       4.0051      2.00000
     10       4.3710      2.00000
     11       7.1281     -0.00000
     12       8.2682     -0.00000
     13       8.8672     -0.00000
     14       9.6099     -0.00000
     15      10.4947     -0.00000
     16      10.9926     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8230      2.00000
      2      -3.8230      2.00000
      3      -2.1421      2.00000
      4      -2.1421      2.00000
      5       1.3277      2.00000
      6       1.3277      2.00000
      7       3.1566      2.00000
      8       3.1566      2.00000
      9       3.7856      2.00000
     10       3.7856      2.00000
     11       7.5822     -0.00000
     12       7.5822     -0.00000
     13       9.4442     -0.00000
     14       9.4442     -0.00000
     15      10.8526     -0.00000
     16      10.8526     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1810      2.00000
      2      -3.9868      2.00000
      3      -3.1154      2.00000
      4      -1.0370      2.00000
      5       2.0811      2.00000
      6       3.9652      2.00000
      7       4.2091      2.00000
      8       5.0938      2.00000
      9       5.3821      2.00001
     10       5.6176      2.00683
     11       6.5806     -0.00165
     12       6.8770     -0.00000
     13       7.3919     -0.00000
     14       8.1668     -0.00000
     15       8.4892     -0.00000
     16      10.0943     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0705      2.00000
      2      -3.8829      2.00000
      3      -3.0650      2.00000
      4      -1.0337      2.00000
      5       2.1199      2.00000
      6       3.0281      2.00000
      7       3.8281      2.00000
      8       4.1386      2.00000
      9       4.9414      2.00000
     10       6.1614      0.28303
     11       6.9246     -0.00000
     12       7.1200     -0.00000
     13       7.7215     -0.00000
     14       8.9521     -0.00000
     15       9.0669     -0.00000
     16      10.0515     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7505      2.00000
      2      -3.6088      2.00000
      3      -2.9437      2.00000
      4      -1.1176      2.00000
      5       1.6569      2.00000
      6       2.2208      2.00000
      7       2.9757      2.00000
      8       3.6138      2.00000
      9       4.2285      2.00000
     10       4.9495      2.00000
     11       7.1967     -0.00000
     12       8.4275     -0.00000
     13       8.9848     -0.00000
     14       9.2182     -0.00000
     15       9.6616     -0.00000
     16      10.6169     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2663      2.00000
      2      -3.4318      2.00000
      3      -2.6915      2.00000
      4      -1.4928      2.00000
      5       1.0285      2.00000
      6       1.6878      2.00000
      7       2.6217      2.00000
      8       3.4008      2.00000
      9       3.7544      2.00000
     10       4.1906      2.00000
     11       7.1140     -0.00000
     12       8.1310     -0.00000
     13       9.3744     -0.00000
     14       9.9942     -0.00000
     15      10.6314     -0.00000
     16      10.9921     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7371      2.00000
      2      -3.7371      2.00000
      3      -2.1192      2.00000
      4      -2.1192      2.00000
      5       1.1105      2.00000
      6       1.1105      2.00000
      7       2.9082      2.00000
      8       2.9082      2.00000
      9       3.8325      2.00000
     10       3.8325      2.00000
     11       7.4324     -0.00000
     12       7.4324     -0.00000
     13       9.8594     -0.00000
     14       9.8594     -0.00000
     15      11.1541     -0.00000
     16      11.1541     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4250      2.00000
      2      -3.7822      2.00000
      3      -3.0590      2.00000
      4      -0.8233      2.00000
      5       1.9772      2.00000
      6       3.9019      2.00000
      7       4.1787      2.00000
      8       4.6883      2.00000
      9       5.2401      2.00000
     10       6.4137     -0.03362
     11       6.5916     -0.00127
     12       6.7462     -0.00002
     13       7.2015     -0.00000
     14       8.5517     -0.00000
     15       8.7676     -0.00000
     16       9.8154     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3104      2.00000
      2      -3.6710      2.00000
      3      -3.0288      2.00000
      4      -0.8603      2.00000
      5       2.0160      2.00000
      6       2.8179      2.00000
      7       4.0120      2.00000
      8       4.4587      2.00000
      9       4.9399      2.00000
     10       5.8265      2.07064
     11       6.6956     -0.00008
     12       7.4124     -0.00000
     13       8.2780     -0.00000
     14       8.4797     -0.00000
     15       8.9960     -0.00000
     16      10.1375     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9753      2.00000
      2      -3.3672      2.00000
      3      -2.9908      2.00000
      4      -1.0642      2.00000
      5       1.5960      2.00000
      6       2.4383      2.00000
      7       2.9974      2.00000
      8       3.5728      2.00000
      9       4.4683      2.00000
     10       5.1906      2.00000
     11       7.3039     -0.00000
     12       7.6211     -0.00000
     13       8.7700     -0.00000
     14       9.4538     -0.00000
     15       9.7932     -0.00000
     16      10.6677     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4524      2.00000
      2      -3.3208      2.00000
      3      -2.7341      2.00000
      4      -1.5193      2.00000
      5       1.1628      2.00000
      6       1.9795      2.00000
      7       2.7408      2.00000
      8       3.2229      2.00000
      9       4.0535      2.00000
     10       4.2814      2.00000
     11       7.3327     -0.00000
     12       8.0474     -0.00000
     13       8.8335     -0.00000
     14      10.0307     -0.00000
     15      10.3596     -0.00000
     16      10.8146     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8298      2.00000
      2      -3.8298      2.00000
      3      -2.1232      2.00000
      4      -2.1232      2.00000
      5       1.3108      2.00000
      6       1.3108      2.00000
      7       3.1351      2.00000
      8       3.1351      2.00000
      9       3.7838      2.00000
     10       3.7838      2.00000
     11       7.6428     -0.00000
     12       7.6428     -0.00000
     13       9.5253     -0.00000
     14       9.5253     -0.00000
     15      10.6594     -0.00000
     16      10.6594     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7827      2.00000
      2      -3.8647      2.00000
      3      -2.4456      2.00000
      4      -0.3977      2.00000
      5       1.8816      2.00000
      6       3.4869      2.00000
      7       3.7474      2.00000
      8       4.9760      2.00000
      9       5.1138      2.00000
     10       5.6169      2.00674
     11       7.0544     -0.00000
     12       7.4889     -0.00000
     13       7.5838     -0.00000
     14       8.5155     -0.00000
     15       9.3493     -0.00000
     16       9.8204     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6637      2.00000
      2      -3.7476      2.00000
      3      -2.4760      2.00000
      4      -0.5346      2.00000
      5       1.9624      2.00000
      6       2.5680      2.00000
      7       4.0486      2.00000
      8       4.6751      2.00000
      9       4.9684      2.00000
     10       5.6943      2.02472
     11       6.6598     -0.00022
     12       7.3995     -0.00000
     13       8.4995     -0.00000
     14       8.6659     -0.00000
     15       9.0208     -0.00000
     16      10.1837     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3120      2.00000
      2      -3.4037      2.00000
      3      -2.6820      2.00000
      4      -0.9418      2.00000
      5       1.7484      2.00000
      6       2.4307      2.00000
      7       3.2117      2.00000
      8       4.0334      2.00000
      9       4.8961      2.00000
     10       5.3428      2.00000
     11       6.7148     -0.00004
     12       7.7586     -0.00000
     13       8.2938     -0.00000
     14       8.7746     -0.00000
     15      10.0651     -0.00000
     16      10.3361     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7468      2.00000
      2      -3.2476      2.00000
      3      -2.8551      2.00000
      4      -1.5018      2.00000
      5       1.5396      2.00000
      6       2.7046      2.00000
      7       2.9413      2.00000
      8       3.3191      2.00000
      9       4.3607      2.00000
     10       4.7071      2.00000
     11       7.1994     -0.00000
     12       7.8411     -0.00000
     13       8.4355     -0.00000
     14       9.1656     -0.00000
     15       9.5105     -0.00000
     16      10.6026     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0171      2.00000
      2      -4.0171      2.00000
      3      -2.1780      2.00000
      4      -2.1780      2.00000
      5       1.8992      2.00000
      6       1.8992      2.00000
      7       3.5334      2.00000
      8       3.5334      2.00000
      9       3.9440      2.00000
     10       3.9440      2.00000
     11       7.9021     -0.00000
     12       7.9021     -0.00000
     13       8.4196     -0.00000
     14       8.4196     -0.00000
     15      10.1909     -0.00000
     16      10.1909     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0292      2.00000
      2      -4.0393      2.00000
      3      -1.6305      2.00000
      4      -0.1993      2.00000
      5       2.0872      2.00000
      6       3.1896      2.00000
      7       3.2043      2.00000
      8       4.6323      2.00000
      9       4.9173      2.00000
     10       5.5540      2.00178
     11       7.3050     -0.00000
     12       7.9295     -0.00000
     13       8.2474     -0.00000
     14       8.4541     -0.00000
     15       9.7709     -0.00000
     16       9.7766     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9077      2.00000
      2      -3.9202      2.00000
      3      -1.7884      2.00000
      4      -0.3868      2.00000
      5       2.1149      2.00000
      6       2.6523      2.00000
      7       3.7203      2.00000
      8       4.0893      2.00000
      9       5.3782      2.00001
     10       5.4258      2.00006
     11       7.1395     -0.00000
     12       7.5533     -0.00000
     13       8.2312     -0.00000
     14       9.0915     -0.00000
     15       9.2879     -0.00000
     16      10.0554     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5468      2.00000
      2      -3.5696      2.00000
      3      -2.3582      2.00000
      4      -0.8227      2.00000
      5       2.0255      2.00000
      6       2.5603      2.00000
      7       3.7352      2.00000
      8       4.2345      2.00000
      9       4.8378      2.00000
     10       5.2764      2.00000
     11       6.7025     -0.00006
     12       7.7350     -0.00000
     13       8.3139     -0.00000
     14       8.6416     -0.00000
     15       8.9399     -0.00000
     16      10.3382     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9591      2.00000
      2      -3.2799      2.00000
      3      -2.9677      2.00000
      4      -1.4688      2.00000
      5       2.0802      2.00000
      6       3.0167      2.00000
      7       3.4805      2.00000
      8       4.1771      2.00000
      9       4.5591      2.00000
     10       4.7650      2.00000
     11       6.5510     -0.00319
     12       7.6443     -0.00000
     13       8.2355     -0.00000
     14       8.4645     -0.00000
     15       8.5406     -0.00000
     16       9.8529     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1743      2.00000
      2      -4.1743      2.00000
      3      -2.2555      2.00000
      4      -2.2555      2.00000
      5       2.6334      2.00000
      6       2.6334      2.00000
      7       3.7224      2.00000
      8       3.7224      2.00000
      9       4.6158      2.00000
     10       4.6158      2.00000
     11       6.8113     -0.00000
     12       6.8113     -0.00000
     13       8.5629     -0.00000
     14       8.5629     -0.00000
     15       8.9543     -0.00000
     16       8.9543     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9732      2.00000
      2      -4.4661      2.00000
      3      -1.0544      2.00000
      4      -0.0804      2.00000
      5       2.7942      2.00000
      6       3.2385      2.00000
      7       3.2639      2.00000
      8       3.8357      2.00000
      9       4.5247      2.00000
     10       4.9472      2.00000
     11       7.3743     -0.00000
     12       7.7323     -0.00000
     13       8.4786     -0.00000
     14       9.3817     -0.00000
     15       9.7041     -0.00000
     16       9.7450     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8516      2.00000
      2      -4.3446      2.00000
      3      -1.3636      2.00000
      4      -0.2514      2.00000
      5       2.7112      2.00000
      6       3.0679      2.00000
      7       3.4040      2.00000
      8       4.0523      2.00000
      9       4.4088      2.00000
     10       5.1477      2.00000
     11       7.1877     -0.00000
     12       8.1980     -0.00000
     13       8.3180     -0.00000
     14       8.6173     -0.00000
     15       9.4966     -0.00000
     16       9.9498     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4897      2.00000
      2      -3.9847      2.00000
      3      -2.1559      2.00000
      4      -0.8206      2.00000
      5       2.7038      2.00000
      6       3.1257      2.00000
      7       3.7155      2.00000
      8       4.3669      2.00000
      9       4.4400      2.00000
     10       5.4547      2.00014
     11       6.4558     -0.01867
     12       7.3074     -0.00000
     13       7.6895     -0.00000
     14       8.6681     -0.00000
     15       9.1252     -0.00000
     16       9.5783     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8989      2.00000
      2      -3.4336      2.00000
      3      -3.1026      2.00000
      4      -1.6879      2.00000
      5       3.0729      2.00000
      6       3.5189      2.00000
      7       4.1530      2.00000
      8       4.5243      2.00000
      9       4.6233      2.00000
     10       4.9227      2.00000
     11       6.3291     -0.06859
     12       6.5161     -0.00651
     13       7.0117     -0.00000
     14       8.1430     -0.00000
     15       8.3989     -0.00000
     16       8.5850     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1065      2.00000
      2      -4.1065      2.00000
      3      -2.5925      2.00000
      4      -2.5925      2.00000
      5       3.7153      2.00000
      6       3.7153      2.00000
      7       4.2812      2.00000
      8       4.2812      2.00000
      9       4.5956      2.00000
     10       4.5956      2.00000
     11       6.2889     -0.06677
     12       6.2889     -0.06677
     13       7.3530     -0.00000
     14       7.3530     -0.00000
     15       8.1122     -0.00000
     16       8.1122     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8816      2.00000
      2      -4.4119      2.00000
      3      -1.4975      2.00000
      4      -0.1050      2.00000
      5       2.6042      2.00000
      6       3.3733      2.00000
      7       3.4480      2.00000
      8       4.2738      2.00000
      9       4.5801      2.00000
     10       5.1126      2.00000
     11       6.8870     -0.00000
     12       7.9163     -0.00000
     13       8.6386     -0.00000
     14       8.7119     -0.00000
     15       9.2107     -0.00000
     16       9.7166     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7608      2.00000
      2      -4.2907      2.00000
      3      -1.6772      2.00000
      4      -0.3027      2.00000
      5       2.5646      2.00000
      6       2.8289      2.00000
      7       3.7386      2.00000
      8       4.0953      2.00000
      9       4.8997      2.00000
     10       5.3651      2.00001
     11       6.8055     -0.00000
     12       7.3601     -0.00000
     13       8.5645     -0.00000
     14       9.1075     -0.00000
     15       9.1601     -0.00000
     16       9.7657     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4023      2.00000
      2      -3.9319      2.00000
      3      -2.2601      2.00000
      4      -0.8604      2.00000
      5       2.2224      2.00000
      6       3.0778      2.00000
      7       3.4968      2.00000
      8       4.5462      2.00000
      9       4.9434      2.00000
     10       5.4182      2.00005
     11       6.4489     -0.02073
     12       6.7327     -0.00003
     13       8.3252     -0.00000
     14       8.5348     -0.00000
     15       8.8730     -0.00000
     16      10.2116     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8195      2.00000
      2      -3.3801      2.00000
      3      -3.0968      2.00000
      4      -1.6797      2.00000
      5       2.3747      2.00000
      6       3.4536      2.00000
      7       3.7543      2.00000
      8       4.2320      2.00000
      9       4.7137      2.00000
     10       5.0745      2.00000
     11       6.4713     -0.01455
     12       6.7250     -0.00003
     13       7.6954     -0.00000
     14       7.9041     -0.00000
     15       8.5023     -0.00000
     16       9.6455     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0451      2.00000
      2      -4.0451      2.00000
      3      -2.5587      2.00000
      4      -2.5587      2.00000
      5       2.9823      2.00000
      6       2.9823      2.00000
      7       4.1718      2.00000
      8       4.1718      2.00000
      9       4.5920      2.00000
     10       4.5920      2.00000
     11       6.7497     -0.00001
     12       6.7497     -0.00001
     13       7.4686     -0.00000
     14       7.4686     -0.00000
     15       8.8145     -0.00000
     16       8.8145     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6230      2.00000
      2      -4.2573      2.00000
      3      -2.3142      2.00000
      4      -0.4850      2.00000
      5       2.6335      2.00000
      6       3.6768      2.00000
      7       3.9801      2.00000
      8       4.7449      2.00000
      9       4.7823      2.00000
     10       5.6405      2.01044
     11       6.2183      0.03973
     12       7.3920     -0.00000
     13       7.6756     -0.00000
     14       8.6373     -0.00000
     15       9.2458     -0.00000
     16       9.4001     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5051      2.00000
      2      -4.1374      2.00000
      3      -2.3553      2.00000
      4      -0.5989      2.00000
      5       2.5003      2.00000
      6       2.8126      2.00000
      7       3.8323      2.00000
      8       4.8612      2.00000
      9       5.2224      2.00000
     10       5.6754      2.01867
     11       6.2181      0.04024
     12       6.6545     -0.00025
     13       8.3032     -0.00000
     14       8.9505     -0.00000
     15       9.1183     -0.00000
     16       9.6722     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1571      2.00000
      2      -3.7829      2.00000
      3      -2.5797      2.00000
      4      -0.9997      2.00000
      5       1.7702      2.00000
      6       2.7170      2.00000
      7       3.4552      2.00000
      8       4.2731      2.00000
      9       5.1342      2.00000
     10       5.5157      2.00071
     11       6.3802     -0.04860
     12       6.8500     -0.00000
     13       8.4070     -0.00000
     14       8.9357     -0.00000
     15       9.4131     -0.00000
     16      10.1199     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5997      2.00000
      2      -3.2337      2.00000
      3      -3.1114      2.00000
      4      -1.6748      2.00000
      5       1.5690      2.00000
      6       2.7334      2.00000
      7       3.0940      2.00000
      8       3.9270      2.00000
      9       4.4957      2.00000
     10       5.1843      2.00000
     11       6.7225     -0.00003
     12       7.3749     -0.00000
     13       8.2691     -0.00000
     14       8.7145     -0.00000
     15       9.3108     -0.00000
     16      10.5506     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8855      2.00000
      2      -3.8855      2.00000
      3      -2.4704      2.00000
      4      -2.4704      2.00000
      5       2.0019      2.00000
      6       2.0019      2.00000
      7       3.5304      2.00000
      8       3.5304      2.00000
      9       4.6218      2.00000
     10       4.6218      2.00000
     11       7.3259     -0.00000
     12       7.3259     -0.00000
     13       8.2044     -0.00000
     14       8.2044     -0.00000
     15      10.0742     -0.00000
     16      10.0742     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2482      2.00000
      2      -4.1184      2.00000
      3      -3.0180      2.00000
      4      -1.0073      2.00000
      5       2.8973      2.00000
      6       4.1205      2.00000
      7       4.6431      2.00000
      8       4.8919      2.00000
      9       4.9490      2.00000
     10       5.7035      2.02806
     11       6.3975     -0.04069
     12       6.5259     -0.00536
     13       6.8252     -0.00000
     14       8.2143     -0.00000
     15       8.6307     -0.00000
     16       9.2772     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1354      2.00000
      2      -4.0000      2.00000
      3      -2.9930      2.00000
      4      -1.0289      2.00000
      5       2.7408      2.00000
      6       2.9337      2.00000
      7       4.1163      2.00000
      8       4.7385      2.00000
      9       5.3204      2.00000
     10       5.7290      2.03858
     11       5.9359      1.88111
     12       6.6998     -0.00007
     13       7.9317     -0.00000
     14       8.4346     -0.00000
     15       9.1677     -0.00000
     16       9.6070     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8064      2.00000
      2      -3.6527      2.00000
      3      -2.9865      2.00000
      4      -1.1977      2.00000
      5       1.7093      2.00000
      6       2.3615      2.00000
      7       3.4344      2.00000
      8       3.9060      2.00000
      9       4.9159      2.00000
     10       5.3561      2.00001
     11       6.1748      0.21145
     12       7.6515     -0.00000
     13       8.8958     -0.00000
     14       9.3626     -0.00000
     15       9.6237     -0.00000
     16       9.8927     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2970      2.00000
      2      -3.2296      2.00000
      3      -3.0587      2.00000
      4      -1.6817      2.00000
      5       1.1597      2.00000
      6       1.9774      2.00000
      7       2.5168      2.00000
      8       3.7143      2.00000
      9       4.3385      2.00000
     10       5.1710      2.00000
     11       6.7467     -0.00002
     12       8.1592     -0.00000
     13       8.6283     -0.00000
     14       9.2758     -0.00000
     15      10.2122     -0.00000
     16      10.6643     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6992      2.00000
      2      -3.6992      2.00000
      3      -2.3854      2.00000
      4      -2.3854      2.00000
      5       1.3357      2.00000
      6       1.3357      2.00000
      7       2.8563      2.00000
      8       2.8563      2.00000
      9       4.7840      2.00000
     10       4.7840      2.00000
     11       7.4882     -0.00000
     12       7.4882     -0.00000
     13       8.9129     -0.00000
     14       8.9129     -0.00000
     15      10.7133     -0.00000
     16      10.7133     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0081      2.00000
      2      -4.1104      2.00000
      3      -3.2982      2.00000
      4      -1.2488      2.00000
      5       3.0660      2.00000
      6       4.4054      2.00000
      7       4.8232      2.00000
      8       4.9259      2.00000
      9       5.2832      2.00000
     10       5.5038      2.00052
     11       5.8868      2.02069
     12       6.4495     -0.02056
     13       7.0965     -0.00000
     14       7.6813     -0.00000
     15       8.3596     -0.00000
     16       9.0424     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8992      2.00000
      2      -3.9956      2.00000
      3      -3.2496      2.00000
      4      -1.2412      2.00000
      5       2.8226      2.00000
      6       3.2128      2.00000
      7       4.1232      2.00000
      8       4.5711      2.00000
      9       5.0465      2.00000
     10       5.8121      2.07039
     11       5.9995      1.52653
     12       7.0940     -0.00000
     13       7.3276     -0.00000
     14       8.6937     -0.00000
     15       9.1118     -0.00000
     16       9.2225     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5851      2.00000
      2      -3.6674      2.00000
      3      -3.1482      2.00000
      4      -1.3161      2.00000
      5       1.8083      2.00000
      6       2.2423      2.00000
      7       3.1258      2.00000
      8       4.1811      2.00000
      9       4.6593      2.00000
     10       5.0770      2.00000
     11       6.2500     -0.03011
     12       8.2865     -0.00000
     13       8.6045     -0.00000
     14       9.3050     -0.00000
     15       9.8389     -0.00000
     16      10.2291     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2      -3.3445      2.00000
      3      -2.9700      2.00000
      4      -1.6952      2.00000
      5       1.0868      2.00000
      6       1.6555      2.00000
      7       2.3177      2.00000
      8       3.4626      2.00000
      9       4.4802      2.00000
     10       5.0869      2.00000
     11       6.8004     -0.00000
     12       8.1720     -0.00000
     13       9.0099     -0.00000
     14       9.6255     -0.00000
     15      10.0777     -0.00000
     16      10.7271     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6128      2.00000
      2      -3.6128      2.00000
      3      -2.3501      2.00000
      4      -2.3501      2.00000
      5       1.1022      2.00000
      6       1.1022      2.00000
      7       2.5876      2.00000
      8       2.5876      2.00000
      9       4.8626      2.00000
     10       4.8626      2.00000
     11       7.4869     -0.00000
     12       7.4869     -0.00000
     13       9.2603     -0.00000
     14       9.2603     -0.00000
     15      10.5130     -0.00000
     16      10.5130     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2684      2.00000
      2      -4.0476      2.00000
      3      -3.0768      2.00000
      4      -1.0107      2.00000
      5       2.9250      2.00000
      6       4.0707      2.00000
      7       4.5732      2.00000
      8       4.9496      2.00000
      9       4.9987      2.00000
     10       5.7379      2.04262
     11       6.3418     -0.06487
     12       6.7363     -0.00002
     13       6.7500     -0.00001
     14       8.1500     -0.00000
     15       8.6487     -0.00000
     16       9.1036     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1548      2.00000
      2      -3.9308      2.00000
      3      -3.0469      2.00000
      4      -1.0375      2.00000
      5       2.5746      2.00000
      6       3.2072      2.00000
      7       4.1165      2.00000
      8       4.7644      2.00000
      9       4.9985      2.00000
     10       5.7775      2.06041
     11       6.0523      1.11168
     12       6.8172     -0.00000
     13       8.0532     -0.00000
     14       8.3552     -0.00000
     15       8.9669     -0.00000
     16       9.5497     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8233      2.00000
      2      -3.5884      2.00000
      3      -3.0250      2.00000
      4      -1.2226      2.00000
      5       1.6751      2.00000
      6       2.4934      2.00000
      7       3.3353      2.00000
      8       3.9752      2.00000
      9       4.9301      2.00000
     10       5.1165      2.00000
     11       6.3900     -0.04409
     12       7.6971     -0.00000
     13       8.8221     -0.00000
     14       9.0843     -0.00000
     15       9.5603     -0.00000
     16      10.3229     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3090      2.00000
      2      -3.2193      2.00000
      3      -3.0369      2.00000
      4      -1.7056      2.00000
      5       1.1804      2.00000
      6       1.9885      2.00000
      7       2.4698      2.00000
      8       3.7114      2.00000
      9       4.3710      2.00000
     10       5.0969      2.00000
     11       6.8797     -0.00000
     12       7.8307     -0.00000
     13       9.0536     -0.00000
     14       9.4106     -0.00000
     15      10.0567     -0.00000
     16      10.4159     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7048      2.00000
      2      -3.7048      2.00000
      3      -2.3731      2.00000
      4      -2.3731      2.00000
      5       1.3293      2.00000
      6       1.3293      2.00000
      7       2.8374      2.00000
      8       2.8374      2.00000
      9       4.7976      2.00000
     10       4.7976      2.00000
     11       7.4029     -0.00000
     12       7.4029     -0.00000
     13       9.3339     -0.00000
     14       9.3339     -0.00000
     15      10.1798     -0.00000
     16      10.1798     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6373      2.00000
      2      -4.2121      2.00000
      3      -2.3613      2.00000
      4      -0.4865      2.00000
      5       2.6908      2.00000
      6       3.6455      2.00000
      7       3.8484      2.00000
      8       4.8167      2.00000
      9       5.0013      2.00000
     10       5.3848      2.00002
     11       6.4161     -0.03262
     12       7.5618     -0.00000
     13       7.5721     -0.00000
     14       8.3479     -0.00000
     15       9.2947     -0.00000
     16       9.4548     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5190      2.00000
      2      -4.0934      2.00000
      3      -2.3926      2.00000
      4      -0.6141      2.00000
      5       2.3912      2.00000
      6       3.0355      2.00000
      7       3.9083      2.00000
      8       4.5840      2.00000
      9       5.1953      2.00000
     10       5.6046      2.00530
     11       6.5594     -0.00266
     12       6.6321     -0.00046
     13       8.4042     -0.00000
     14       8.7848     -0.00000
     15       8.9102     -0.00000
     16       9.7347     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1696      2.00000
      2      -3.7440      2.00000
      3      -2.5919      2.00000
      4      -1.0395      2.00000
      5       1.7705      2.00000
      6       2.7734      2.00000
      7       3.6178      2.00000
      8       4.1250      2.00000
      9       5.1026      2.00000
     10       5.2562      2.00000
     11       6.3940     -0.04227
     12       7.2720     -0.00000
     13       8.3322     -0.00000
     14       8.6616     -0.00000
     15       9.7502     -0.00000
     16       9.9223     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6097      2.00000
      2      -3.2339      2.00000
      3      -3.0802      2.00000
      4      -1.6966      2.00000
      5       1.5750      2.00000
      6       2.7355      2.00000
      7       3.0695      2.00000
      8       3.9528      2.00000
      9       4.5257      2.00000
     10       5.0907      2.00000
     11       6.5665     -0.00227
     12       7.5843     -0.00000
     13       8.2325     -0.00000
     14       8.9773     -0.00000
     15       9.2915     -0.00000
     16      10.2439     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8918      2.00000
      2      -3.8918      2.00000
      3      -2.4563      2.00000
      4      -2.4563      2.00000
      5       1.9843      2.00000
      6       1.9843      2.00000
      7       3.5055      2.00000
      8       3.5055      2.00000
      9       4.6660      2.00000
     10       4.6660      2.00000
     11       7.1199     -0.00000
     12       7.1199     -0.00000
     13       8.5496     -0.00000
     14       8.5496     -0.00000
     15       9.9264     -0.00000
     16       9.9264     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8885      2.00000
      2      -4.3916      2.00000
      3      -1.5339      2.00000
      4      -0.0897      2.00000
      5       2.6480      2.00000
      6       3.3432      2.00000
      7       3.3588      2.00000
      8       4.4562      2.00000
      9       4.6132      2.00000
     10       4.9503      2.00000
     11       7.0257     -0.00000
     12       8.0808     -0.00000
     13       8.2334     -0.00000
     14       8.5869     -0.00000
     15       9.6219     -0.00000
     16       9.8384     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7676      2.00000
      2      -4.2710      2.00000
      3      -1.6979      2.00000
      4      -0.3156      2.00000
      5       2.4962      2.00000
      6       3.0616      2.00000
      7       3.7569      2.00000
      8       3.8656      2.00000
      9       4.9538      2.00000
     10       5.3339      2.00000
     11       6.8833     -0.00000
     12       7.4145     -0.00000
     13       8.3705     -0.00000
     14       9.2055     -0.00000
     15       9.2608     -0.00000
     16       9.7751     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4085      2.00000
      2      -3.9145      2.00000
      3      -2.2598      2.00000
      4      -0.8909      2.00000
      5       2.1890      2.00000
      6       3.2890      2.00000
      7       3.5811      2.00000
      8       4.2039      2.00000
      9       4.9805      2.00000
     10       5.2646      2.00000
     11       6.5869     -0.00142
     12       6.8685     -0.00000
     13       8.4386     -0.00000
     14       8.5262     -0.00000
     15       8.7611     -0.00000
     16      10.1040     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8247      2.00000
      2      -3.3759      2.00000
      3      -3.0849      2.00000
      4      -1.6891      2.00000
      5       2.3172      2.00000
      6       3.6516      2.00000
      7       3.8618      2.00000
      8       4.0184      2.00000
      9       4.6874      2.00000
     10       4.9959      2.00000
     11       6.2102      0.06470
     12       7.0712     -0.00000
     13       7.5800     -0.00000
     14       8.2159     -0.00000
     15       8.3574     -0.00000
     16       9.5708     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0488      2.00000
      2      -4.0488      2.00000
      3      -2.5502      2.00000
      4      -2.5502      2.00000
      5       2.9311      2.00000
      6       2.9311      2.00000
      7       4.2488      2.00000
      8       4.2488      2.00000
      9       4.6153      2.00000
     10       4.6153      2.00000
     11       6.4306     -0.02698
     12       6.4306     -0.02698
     13       7.8526     -0.00000
     14       7.8526     -0.00000
     15       8.7076     -0.00000
     16       8.7076     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.950 -67.616   0.034  -0.017  -0.000   0.055  -0.028  -0.000
-67.616 116.869  -0.057   0.029   0.000  -0.091   0.046   0.000
  0.034  -0.057   9.217   0.001   0.000  14.679   0.002   0.000
 -0.017   0.029   0.001   9.219  -0.000   0.002  14.683  -0.000
 -0.000   0.000   0.000  -0.000   9.219   0.000  -0.000  14.682
  0.055  -0.091  14.679   0.002   0.000  23.387   0.004   0.000
 -0.028   0.046   0.002  14.683  -0.000   0.004  23.393  -0.000
 -0.000   0.000   0.000  -0.000  14.682   0.000  -0.000  23.391
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.003   0.005   0.000  -0.004   0.008   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.005  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.004
  0.002  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.969   0.010  -0.110   0.064  -0.000   0.016  -0.012   0.000   0.000   0.002  -0.001   0.000   0.003
  0.010   0.006   0.054  -0.028   0.000  -0.014   0.008  -0.000   0.000   0.000  -0.001  -0.000   0.000
 -0.110   0.054   2.740  -0.008   0.000  -0.687  -0.017   0.000  -0.000   0.001  -0.047   0.000  -0.014
  0.064  -0.028  -0.008   2.513  -0.000  -0.018  -0.627   0.000   0.000   0.053  -0.111   0.000   0.005
  0.000   0.000   0.000   0.000   2.750   0.000  -0.000  -0.709   0.126   0.000   0.000   0.014   0.000
  0.016  -0.014  -0.687  -0.018   0.000   0.203   0.009   0.000   0.000   0.000   0.011   0.000   0.004
 -0.012   0.008  -0.017  -0.627   0.000   0.009   0.184   0.000   0.000  -0.013   0.027   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.709   0.000   0.000   0.213  -0.031   0.000   0.000  -0.002   0.000
  0.000   0.000  -0.000   0.000   0.126   0.000   0.000  -0.031   0.018   0.000   0.000   0.003   0.000
  0.002   0.000   0.001   0.053   0.000   0.000  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.001  -0.047  -0.111   0.000   0.011   0.027   0.000   0.000  -0.003   0.016   0.000  -0.001
  0.000  -0.000   0.000   0.000   0.014   0.000   0.000  -0.002   0.003   0.000   0.000   0.008   0.000
  0.003   0.000  -0.014   0.005   0.000   0.004  -0.001   0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0111: real time    0.0111
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.22911    -7.22911    -7.22911
  Ewald    -176.34589  -199.17781  -241.63615    -0.00000    -2.59443    -0.00000
  Hartree    28.80957    19.36747    -5.65295    -0.00000    -2.37658    -0.00000
  E(xc)     -79.99813   -80.04138   -80.02542    -0.00000    -0.05698     0.00000
  Local    -160.99011  -130.65482   -63.27408     0.00000     4.32835     0.00000
  n-local   332.20947   332.44056   331.23029     0.33601     0.71556    -0.45440
  augment   -68.57432   -68.80010   -68.70790     0.00000    -0.16360    -0.00000
  Kinetic   133.20310   134.42915   134.89062     0.73181     0.12892    -0.22605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08458     0.33396    -0.40468     0.00000    -0.01875     0.00000
  in kB      13.17316     4.05631    -4.91523     0.00000    -0.22776     0.00000
  external pressure =        4.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      131.91
      direct lattice vectors                 reciprocal lattice vectors
     4.251883286  0.000000000  0.000000000     0.235189899  0.000000000  0.000000000
     0.000000000  4.662027704 -0.538089036     0.000000000  0.212314993 -0.018921815
     0.000000000  0.587031904  6.586877244     0.000000000  0.017344239  0.150271265

  length of vectors
     4.251883286  4.692977959  6.612984068     0.235189899  0.213156495  0.151268886


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.420E-13 0.934E+01 -.260E+02   0.742E-14 -.140E+02 0.285E+02   -.139E-16 0.470E+01 -.240E+01   0.496E-15 -.613E-03 0.281E-03
   -.354E-13 -.119E+02 -.321E+02   -.783E-14 0.162E+02 0.364E+02   -.173E-17 -.415E+01 -.419E+01   -.891E-15 -.155E-02 0.435E-04
   -.523E-13 0.119E+02 0.321E+02   0.246E-14 -.162E+02 -.364E+02   0.173E-17 0.415E+01 0.419E+01   0.935E-15 0.155E-02 -.435E-04
   -.241E-13 -.934E+01 0.260E+02   -.526E-15 0.140E+02 -.285E+02   0.139E-16 -.470E+01 0.240E+01   -.800E-15 0.613E-03 -.281E-03
 -----------------------------------------------------------------------------------------------
   -.154E-12 0.139E-05 0.209E-04   0.152E-14 0.178E-14 -.711E-14   0.000E+00 0.000E+00 -.444E-15   -.259E-15 -.303E-08 -.303E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.18891      3.65270      3.97536         0.000000      0.003933      0.045854
      1.06297      0.93550      4.96229         0.000000      0.103665      0.072363
      3.18891      4.31356      1.08649         0.000000     -0.103665     -0.072363
      1.06297      1.59636      2.07343         0.000000     -0.003933     -0.045854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.14297992 eV

  energy  without entropy=      -16.14694837  energy(sigma->0) =      -16.14430274
 
 d Force = 0.7505061E-02[ 0.659E-02, 0.842E-02]  d Energy =-0.4917077E-03 0.800E-02
 d Force = 0.3530858E+00[ 0.379E+00, 0.327E+00]  d Ewald  = 0.2366466E+01-0.201E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0173: real time    0.0201
     LOOP+:  cpu time    4.9415: real time    5.0058


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0040: real time    0.0100
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8952: real time    0.9008
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9110: real time    0.9226

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.3357534E-02  (-0.4693469E-01)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2029514 magnetization 

 Broyden mixing:
  rms(total) = 0.24304E-01    rms(broyden)= 0.24301E-01
  rms(prec ) = 0.45717E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18505986
  Ewald energy   TEWEN  =      -615.86323201
  -Hartree energ DENC   =       -42.55627179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91977797
  PAW double counting   =      1150.25916810     -934.64431698
  entropy T*S    EENTRO =         0.00464028
  eigenvalues    EBANDS =        17.95573011
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14633657 eV

  energy without entropy =      -16.15097685  energy(sigma->0) =      -16.14788333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9761: real time    0.9773
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9900: real time    1.0010

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.4608462E-03  (-0.1515129E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2057861 magnetization 

 Broyden mixing:
  rms(total) = 0.15462E-01    rms(broyden)= 0.15462E-01
  rms(prec ) = 0.27624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  1.6601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18505986
  Ewald energy   TEWEN  =      -615.86323201
  -Hartree energ DENC   =       -42.65760161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93145641
  PAW double counting   =      1147.35367523     -931.73745199
  entropy T*S    EENTRO =         0.00467473
  eigenvalues    EBANDS =        18.06779265
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14587572 eV

  energy without entropy =      -16.15055045  energy(sigma->0) =      -16.14743397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9169: real time    0.9185
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.9309: real time    0.9420

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.8477643E-03  (-0.1795740E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2029094 magnetization 

 Broyden mixing:
  rms(total) = 0.34935E-02    rms(broyden)= 0.34935E-02
  rms(prec ) = 0.60404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5976
  0.9924  2.2029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18505986
  Ewald energy   TEWEN  =      -615.86323201
  -Hartree energ DENC   =       -42.77809304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95049333
  PAW double counting   =      1139.49611294     -923.87884475
  entropy T*S    EENTRO =         0.00470064
  eigenvalues    EBANDS =        18.20709790
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14502796 eV

  energy without entropy =      -16.14972859  energy(sigma->0) =      -16.14659484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0151
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9617: real time    0.9629
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9755: real time    0.9890

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9976087E-05  (-0.2014584E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2022658 magnetization 

 Broyden mixing:
  rms(total) = 0.22886E-02    rms(broyden)= 0.22886E-02
  rms(prec ) = 0.29097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  2.2565  1.0520  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18505986
  Ewald energy   TEWEN  =      -615.86323201
  -Hartree energ DENC   =       -42.79369019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95454235
  PAW double counting   =      1139.17500323     -923.55570402
  entropy T*S    EENTRO =         0.00470519
  eigenvalues    EBANDS =        18.22471847
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14501798 eV

  energy without entropy =      -16.14972317  energy(sigma->0) =      -16.14658638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6541: real time    0.6553
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6587: real time    0.6697

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.8328747E-06  (-0.8898672E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2022658 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.18505986
  Ewald energy   TEWEN  =      -615.86323201
  -Hartree energ DENC   =       -42.79695025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95565767
  PAW double counting   =      1140.09095303     -924.47016622
  entropy T*S    EENTRO =         0.00470508
  eigenvalues    EBANDS =        18.22760720
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14501715 eV

  energy without entropy =      -16.14972223  energy(sigma->0) =      -16.14658551


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8834       2 -86.9137       3 -86.9137       4 -86.8834
 
 
 
 E-fermi :   6.0041     XC(G=0):  -9.0730     alpha+bet :-10.7894


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2053      2.00000
      2      -3.9319      2.00000
      3      -1.2034      2.00000
      4      -0.5872      2.00000
      5       2.0314      2.00000
      6       2.9172      2.00000
      7       3.2158      2.00000
      8       4.0979      2.00000
      9       4.8704      2.00000
     10       5.5412      2.00509
     11       7.8460     -0.00000
     12       7.8975     -0.00000
     13       8.6217     -0.00000
     14       9.0312     -0.00000
     15       9.1484     -0.00000
     16       9.4236     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0852      2.00000
      2      -3.8150      2.00000
      3      -1.5485      2.00000
      4      -0.6103      2.00000
      5       1.9517      2.00000
      6       2.8700      2.00000
      7       3.1600      2.00000
      8       4.3708      2.00000
      9       4.8312      2.00000
     10       5.2735      2.00000
     11       7.8278     -0.00000
     12       8.0206     -0.00000
     13       8.6438     -0.00000
     14       8.6532     -0.00000
     15       9.0890     -0.00000
     16       9.6485     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7276      2.00000
      2      -3.4709      2.00000
      3      -2.3894      2.00000
      4      -0.8181      2.00000
      5       1.7711      2.00000
      6       3.0128      2.00000
      7       3.3079      2.00000
      8       4.3903      2.00000
      9       4.8744      2.00000
     10       4.9314      2.00000
     11       7.2275     -0.00000
     12       7.3866     -0.00000
     13       8.5243     -0.00000
     14       8.7667     -0.00000
     15       9.2840     -0.00000
     16       9.6411     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1425      2.00000
      2      -3.4114      2.00000
      3      -2.8954      2.00000
      4      -1.4017      2.00000
      5       1.9304      2.00000
      6       3.2686      2.00000
      7       3.6583      2.00000
      8       3.7934      2.00000
      9       4.7741      2.00000
     10       5.0202      2.00000
     11       6.7167     -0.00001
     12       6.7240     -0.00000
     13       8.5111     -0.00000
     14       8.5901     -0.00000
     15       8.9707     -0.00000
     16       9.0161     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3524      2.00000
      2      -4.3524      2.00000
      3      -2.1788      2.00000
      4      -2.1788      2.00000
      5       2.5275      2.00000
      6       2.5275      2.00000
      7       4.1536      2.00000
      8       4.1536      2.00000
      9       4.5189      2.00000
     10       4.5189      2.00000
     11       6.7000     -0.00001
     12       6.7000     -0.00001
     13       8.1366     -0.00000
     14       8.1366     -0.00000
     15       9.0604     -0.00000
     16       9.0604     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1179      2.00000
      2      -3.8721      2.00000
      3      -1.6884      2.00000
      4      -0.4229      2.00000
      5       1.8353      2.00000
      6       3.0194      2.00000
      7       3.2756      2.00000
      8       4.6211      2.00000
      9       4.9381      2.00000
     10       5.2370      2.00000
     11       7.8185     -0.00000
     12       7.8791     -0.00000
     13       8.4029     -0.00000
     14       8.7466     -0.00000
     15       9.1616     -0.00000
     16       9.4956     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9985      2.00000
      2      -3.7559      2.00000
      3      -1.8711      2.00000
      4      -0.5456      2.00000
      5       1.7996      2.00000
      6       2.5800      2.00000
      7       3.7364      2.00000
      8       4.1559      2.00000
      9       5.0514      2.00000
     10       5.4018      2.00018
     11       7.0881     -0.00000
     12       7.8511     -0.00000
     13       8.8830     -0.00000
     14       8.9233     -0.00000
     15       9.1078     -0.00000
     16       9.6128     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6439      2.00000
      2      -3.4134      2.00000
      3      -2.4832      2.00000
      4      -0.8559      2.00000
      5       1.8161      2.00000
      6       2.2613      2.00000
      7       3.8441      2.00000
      8       4.3657      2.00000
      9       4.4598      2.00000
     10       5.1513      2.00000
     11       6.7890     -0.00000
     12       7.8111     -0.00000
     13       8.4844     -0.00000
     14       8.7704     -0.00000
     15       9.1411     -0.00000
     16      10.1548     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0658      2.00000
      2      -3.3880      2.00000
      3      -2.8535      2.00000
      4      -1.4112      2.00000
      5       1.9376      2.00000
      6       2.5514      2.00000
      7       3.3416      2.00000
      8       4.1688      2.00000
      9       4.3811      2.00000
     10       4.8389      2.00000
     11       6.7831     -0.00000
     12       7.5223     -0.00000
     13       8.2583     -0.00000
     14       8.4901     -0.00000
     15       9.0442     -0.00000
     16       9.9128     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2920      2.00000
      2      -4.2920      2.00000
      3      -2.1501      2.00000
      4      -2.1501      2.00000
      5       2.4521      2.00000
      6       2.4521      2.00000
      7       3.3098      2.00000
      8       3.3098      2.00000
      9       4.7965      2.00000
     10       4.7965      2.00000
     11       6.8878     -0.00000
     12       6.8878     -0.00000
     13       8.5881     -0.00000
     14       8.5881     -0.00000
     15       9.1723     -0.00000
     16       9.1723     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8662      2.00000
      2      -3.7361      2.00000
      3      -2.4641      2.00000
      4      -0.4715      2.00000
      5       1.5401      2.00000
      6       3.3134      2.00000
      7       3.7795      2.00000
      8       4.4910      2.00000
      9       5.0969      2.00000
     10       5.6148      2.01892
     11       7.2378     -0.00000
     12       7.4518     -0.00000
     13       7.8987     -0.00000
     14       8.8070     -0.00000
     15       9.1861     -0.00000
     16       9.6635     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7495      2.00000
      2      -3.6217      2.00000
      3      -2.5113      2.00000
      4      -0.5889      2.00000
      5       1.6375      2.00000
      6       2.4291      2.00000
      7       4.0212      2.00000
      8       4.5481      2.00000
      9       4.7443      2.00000
     10       5.5859      2.01178
     11       6.6694     -0.00003
     12       7.7390     -0.00000
     13       8.4365     -0.00000
     14       8.8709     -0.00000
     15       9.1953     -0.00000
     16       9.9022     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4044      2.00000
      2      -3.2864      2.00000
      3      -2.7622      2.00000
      4      -0.9370      2.00000
      5       1.7562      2.00000
      6       1.9168      2.00000
      7       3.2718      2.00000
      8       4.0516      2.00000
      9       4.4035      2.00000
     10       5.4283      2.00036
     11       6.9370     -0.00000
     12       7.3023     -0.00000
     13       8.6748     -0.00000
     14       9.0634     -0.00000
     15      10.0288     -0.00000
     16      10.2571     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8496      2.00000
      2      -3.3624      2.00000
      3      -2.7483      2.00000
      4      -1.4414      2.00000
      5       1.5391      2.00000
      6       2.3385      2.00000
      7       2.7458      2.00000
      8       3.4765      2.00000
      9       3.8225      2.00000
     10       4.8873      2.00000
     11       7.1685     -0.00000
     12       7.5973     -0.00000
     13       8.4869     -0.00000
     14       9.3878     -0.00000
     15       9.7105     -0.00000
     16      10.7236     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1311      2.00000
      2      -4.1311      2.00000
      3      -2.0893      2.00000
      4      -2.0893      2.00000
      5       1.8896      2.00000
      6       1.8896      2.00000
      7       3.0309      2.00000
      8       3.0309      2.00000
      9       4.0790      2.00000
     10       4.0790      2.00000
     11       7.6569     -0.00000
     12       7.6569     -0.00000
     13       8.5711     -0.00000
     14       8.5711     -0.00000
     15      10.4472     -0.00000
     16      10.4472     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5044      2.00000
      2      -3.7719      2.00000
      3      -2.9577      2.00000
      4      -0.7984      2.00000
      5       1.5640      2.00000
      6       3.7398      2.00000
      7       3.8167      2.00000
      8       4.5030      2.00000
      9       5.1610      2.00000
     10       6.2958     -0.05891
     11       6.5699     -0.00047
     12       6.7506     -0.00000
     13       7.9511     -0.00000
     14       8.5148     -0.00000
     15       8.6716     -0.00000
     16      10.0574     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3924      2.00000
      2      -3.6710      2.00000
      3      -2.9326      2.00000
      4      -0.8366      2.00000
      5       1.6721      2.00000
      6       2.6205      2.00000
      7       3.7736      2.00000
      8       4.1862      2.00000
      9       4.9526      2.00000
     10       5.7768      2.06821
     11       6.8052     -0.00000
     12       7.6955     -0.00000
     13       7.9437     -0.00000
     14       8.5816     -0.00000
     15       9.3368     -0.00000
     16      10.0812     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0646      2.00000
      2      -3.4213      2.00000
      3      -2.8885      2.00000
      4      -1.0302      2.00000
      5       1.5869      2.00000
      6       1.9916      2.00000
      7       2.9330      2.00000
      8       3.6555      2.00000
      9       3.9291      2.00000
     10       5.3233      2.00002
     11       7.0811     -0.00000
     12       7.7093     -0.00000
     13       8.8158     -0.00000
     14       9.6746     -0.00000
     15       9.7495     -0.00000
     16      10.6265     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5531      2.00000
      2      -3.4372      2.00000
      3      -2.6322      2.00000
      4      -1.4599      2.00000
      5       1.1375      2.00000
      6       1.9671      2.00000
      7       2.6259      2.00000
      8       2.9990      2.00000
      9       3.6959      2.00000
     10       4.2435      2.00000
     11       6.8660     -0.00000
     12       7.9666     -0.00000
     13       8.9554     -0.00000
     14      10.4284     -0.00000
     15      10.8286     -0.00000
     16      10.9915     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9415      2.00000
      2      -3.9415      2.00000
      3      -2.0524      2.00000
      4      -2.0524      2.00000
      5       1.3209      2.00000
      6       1.3209      2.00000
      7       3.1118      2.00000
      8       3.1118      2.00000
      9       3.4246      2.00000
     10       3.4246      2.00000
     11       7.2264     -0.00000
     12       7.2264     -0.00000
     13       9.9426     -0.00000
     14       9.9426     -0.00000
     15      11.1404     -0.00000
     16      11.1404     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2706      2.00000
      2      -3.9931      2.00000
      3      -2.9876      2.00000
      4      -0.9945      2.00000
      5       1.6641      2.00000
      6       3.5115      2.00000
      7       4.0259      2.00000
      8       5.0426      2.00000
      9       5.1949      2.00000
     10       5.5119      2.00275
     11       6.5629     -0.00057
     12       7.2213     -0.00000
     13       7.7718     -0.00000
     14       8.2374     -0.00000
     15       8.4106     -0.00000
     16      10.2092     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1623      2.00000
      2      -3.8992      2.00000
      3      -2.9398      2.00000
      4      -0.9961      2.00000
      5       1.7575      2.00000
      6       2.8395      2.00000
      7       3.5715      2.00000
      8       3.8419      2.00000
      9       4.9938      2.00000
     10       6.1516      0.05551
     11       6.8523     -0.00000
     12       7.3662     -0.00000
     13       7.7305     -0.00000
     14       8.8791     -0.00000
     15       9.2798     -0.00000
     16       9.9945     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8487      2.00000
      2      -3.6631      2.00000
      3      -2.8207      2.00000
      4      -1.0876      2.00000
      5       1.6201      2.00000
      6       1.9742      2.00000
      7       2.7443      2.00000
      8       3.6744      2.00000
      9       3.7178      2.00000
     10       5.0228      2.00000
     11       7.1005     -0.00000
     12       8.6062     -0.00000
     13       8.6511     -0.00000
     14       9.0612     -0.00000
     15      10.1005     -0.00000
     16      10.7908     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3733      2.00000
      2      -3.5395      2.00000
      3      -2.5778      2.00000
      4      -1.4533      2.00000
      5       1.0101      2.00000
      6       1.6940      2.00000
      7       2.6086      2.00000
      8       3.0566      2.00000
      9       3.6205      2.00000
     10       3.8928      2.00000
     11       6.7485     -0.00000
     12       7.7566     -0.00000
     13      10.0062     -0.00000
     14      10.3161     -0.00000
     15      10.9323     -0.00000
     16      11.2666     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8508      2.00000
      2      -3.8508      2.00000
      3      -2.0503      2.00000
      4      -2.0503      2.00000
      5       1.1250      2.00000
      6       1.1250      2.00000
      7       3.0445      2.00000
      8       3.0445      2.00000
      9       3.2981      2.00000
     10       3.2981      2.00000
     11       7.0046     -0.00000
     12       7.0046     -0.00000
     13      10.7444     -0.00000
     14      10.7444     -0.00000
     15      11.2396     -0.00000
     16      11.2396     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1371      2.00000
      2      -4.1484      2.00000
      3      -1.1846      2.00000
      4      -0.3669      2.00000
      5       2.2613      2.00000
      6       2.9909      2.00000
      7       3.0676      2.00000
      8       3.9890      2.00000
      9       4.6985      2.00000
     10       5.7930      2.05995
     11       7.3329     -0.00000
     12       7.6394     -0.00000
     13       8.2651     -0.00000
     14       9.1581     -0.00000
     15       9.4824     -0.00000
     16       9.6328     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0172      2.00000
      2      -4.0307      2.00000
      3      -1.5153      2.00000
      4      -0.4508      2.00000
      5       2.1705      2.00000
      6       2.9287      2.00000
      7       3.0866      2.00000
      8       4.2429      2.00000
      9       4.6478      2.00000
     10       5.6142      2.01875
     11       7.3629     -0.00000
     12       7.9189     -0.00000
     13       8.1255     -0.00000
     14       8.6985     -0.00000
     15       9.2449     -0.00000
     16       9.9308     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6603      2.00000
      2      -3.6831      2.00000
      3      -2.3383      2.00000
      4      -0.8143      2.00000
      5       2.0463      2.00000
      6       3.0433      2.00000
      7       3.3395      2.00000
      8       4.5643      2.00000
      9       4.7209      2.00000
     10       5.0278      2.00000
     11       7.1950     -0.00000
     12       7.3531     -0.00000
     13       7.6833     -0.00000
     14       8.6867     -0.00000
     15       9.2078     -0.00000
     16       9.7513     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0767      2.00000
      2      -3.3733      2.00000
      3      -3.0763      2.00000
      4      -1.5278      2.00000
      5       2.2917      2.00000
      6       3.3832      2.00000
      7       3.7892      2.00000
      8       4.0775      2.00000
      9       4.6945      2.00000
     10       4.9513      2.00000
     11       6.5591     -0.00062
     12       6.6330     -0.00008
     13       7.9259     -0.00000
     14       8.3947     -0.00000
     15       8.5955     -0.00000
     16       9.0820     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2899      2.00000
      2      -4.2899      2.00000
      3      -2.3585      2.00000
      4      -2.3585      2.00000
      5       2.9092      2.00000
      6       2.9092      2.00000
      7       4.1990      2.00000
      8       4.1990      2.00000
      9       4.5537      2.00000
     10       4.5537      2.00000
     11       6.4696     -0.00483
     12       6.4696     -0.00483
     13       7.9398     -0.00000
     14       7.9398     -0.00000
     15       8.6828     -0.00000
     16       8.6828     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0462      2.00000
      2      -4.1008      2.00000
      3      -1.6080      2.00000
      4      -0.3014      2.00000
      5       2.0240      2.00000
      6       3.1003      2.00000
      7       3.2334      2.00000
      8       4.4370      2.00000
      9       4.7463      2.00000
     10       5.6920      2.04976
     11       6.9793     -0.00000
     12       7.7726     -0.00000
     13       8.5705     -0.00000
     14       8.5927     -0.00000
     15       9.2849     -0.00000
     16       9.4493     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9271      2.00000
      2      -3.9832      2.00000
      3      -1.8078      2.00000
      4      -0.4338      2.00000
      5       2.0214      2.00000
      6       2.5346      2.00000
      7       3.7503      2.00000
      8       4.0286      2.00000
      9       5.1861      2.00000
     10       5.5541      2.00657
     11       7.0908     -0.00000
     12       7.2070     -0.00000
     13       8.5222     -0.00000
     14       8.8762     -0.00000
     15       9.0725     -0.00000
     16       9.9167     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5735      2.00000
      2      -3.6356      2.00000
      3      -2.4312      2.00000
      4      -0.8355      2.00000
      5       2.1277      2.00000
      6       2.1831      2.00000
      7       3.7258      2.00000
      8       4.4416      2.00000
      9       4.9308      2.00000
     10       5.0575      2.00000
     11       6.7300     -0.00000
     12       7.3969     -0.00000
     13       8.2077     -0.00000
     14       8.4089     -0.00000
     15       9.2280     -0.00000
     16      10.2577     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9976      2.00000
      2      -3.3400      2.00000
      3      -3.0529      2.00000
      4      -1.5214      2.00000
      5       2.2381      2.00000
      6       2.5571      2.00000
      7       3.7510      2.00000
      8       4.1866      2.00000
      9       4.2939      2.00000
     10       4.9241      2.00000
     11       6.6040     -0.00019
     12       7.4899     -0.00000
     13       7.8491     -0.00000
     14       8.2702     -0.00000
     15       9.0026     -0.00000
     16       9.7329     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2280      2.00000
      2      -4.2280      2.00000
      3      -2.3300      2.00000
      4      -2.3300      2.00000
      5       2.7251      2.00000
      6       2.7251      2.00000
      7       3.4612      2.00000
      8       3.4612      2.00000
      9       4.7290      2.00000
     10       4.7290      2.00000
     11       6.8005     -0.00000
     12       6.8005     -0.00000
     13       8.3602     -0.00000
     14       8.3602     -0.00000
     15       8.9938     -0.00000
     16       8.9938     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7897      2.00000
      2      -3.9664      2.00000
      3      -2.3918      2.00000
      4      -0.4753      2.00000
      5       1.8075      2.00000
      6       3.4033      2.00000
      7       3.7795      2.00000
      8       4.8456      2.00000
      9       4.8933      2.00000
     10       5.5506      2.00613
     11       6.9802     -0.00000
     12       7.2511     -0.00000
     13       7.5700     -0.00000
     14       8.6991     -0.00000
     15       9.1340     -0.00000
     16       9.7112     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6735      2.00000
      2      -3.8499      2.00000
      3      -2.4468      2.00000
      4      -0.5846      2.00000
      5       1.9185      2.00000
      6       2.4268      2.00000
      7       3.8721      2.00000
      8       4.6931      2.00000
      9       5.1249      2.00000
     10       5.5348      2.00447
     11       6.6167     -0.00013
     12       7.0288     -0.00000
     13       8.3354     -0.00000
     14       8.8154     -0.00000
     15       9.0955     -0.00000
     16       9.9432     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3301      2.00000
      2      -3.5065      2.00000
      3      -2.7125      2.00000
      4      -0.9417      2.00000
      5       1.6807      2.00000
      6       2.2421      2.00000
      7       3.1490      2.00000
      8       4.1977      2.00000
      9       4.6924      2.00000
     10       5.4970      2.00197
     11       6.8117     -0.00000
     12       7.1071     -0.00000
     13       8.5796     -0.00000
     14       8.7072     -0.00000
     15       9.8331     -0.00000
     16      10.2161     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7786      2.00000
      2      -3.3063      2.00000
      3      -2.9565      2.00000
      4      -1.5289      2.00000
      5       1.5064      2.00000
      6       2.5280      2.00000
      7       3.0018      2.00000
      8       3.3713      2.00000
      9       4.1446      2.00000
     10       4.8309      2.00000
     11       7.2010     -0.00000
     12       7.5798     -0.00000
     13       8.4496     -0.00000
     14       9.2367     -0.00000
     15       9.3932     -0.00000
     16      10.2728     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0665      2.00000
      2      -4.0665      2.00000
      3      -2.2575      2.00000
      4      -2.2575      2.00000
      5       1.9187      2.00000
      6       1.9187      2.00000
      7       3.3831      2.00000
      8       3.3831      2.00000
      9       3.9909      2.00000
     10       3.9909      2.00000
     11       7.7413     -0.00000
     12       7.7413     -0.00000
     13       8.5191     -0.00000
     14       8.5191     -0.00000
     15      10.0194     -0.00000
     16      10.0194     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4219      2.00000
      2      -3.9169      2.00000
      3      -2.9881      2.00000
      4      -0.8940      2.00000
      5       1.9278      2.00000
      6       3.8400      2.00000
      7       4.1710      2.00000
      8       4.6456      2.00000
      9       4.9905      2.00000
     10       6.1798     -0.01498
     11       6.3423     -0.03789
     12       6.7820     -0.00000
     13       7.2705     -0.00000
     14       8.3268     -0.00000
     15       8.5937     -0.00000
     16      10.2014     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3106      2.00000
      2      -3.8068      2.00000
      3      -2.9707      2.00000
      4      -0.9222      2.00000
      5       2.0120      2.00000
      6       2.6519      2.00000
      7       3.9631      2.00000
      8       4.3183      2.00000
      9       4.9668      2.00000
     10       5.8141      2.03834
     11       6.6864     -0.00002
     12       7.0014     -0.00000
     13       7.9800     -0.00000
     14       8.5155     -0.00000
     15       9.1412     -0.00000
     16      10.1683     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9855      2.00000
      2      -3.5023      2.00000
      3      -2.9728      2.00000
      4      -1.0951      2.00000
      5       1.5624      2.00000
      6       2.1859      2.00000
      7       3.1091      2.00000
      8       3.5112      2.00000
      9       4.3823      2.00000
     10       5.2181      2.00000
     11       6.9940     -0.00000
     12       7.6674     -0.00000
     13       9.0031     -0.00000
     14       9.2764     -0.00000
     15       9.6353     -0.00000
     16      10.1428     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4795      2.00000
      2      -3.3886      2.00000
      3      -2.8171      2.00000
      4      -1.5455      2.00000
      5       1.0821      2.00000
      6       1.9413      2.00000
      7       2.7657      2.00000
      8       3.1446      2.00000
      9       3.9377      2.00000
     10       4.3149      2.00000
     11       7.0822     -0.00000
     12       8.2156     -0.00000
     13       8.8273     -0.00000
     14       9.5608     -0.00000
     15      10.4481     -0.00000
     16      10.8825     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8778      2.00000
      2      -3.8778      2.00000
      3      -2.1970      2.00000
      4      -2.1970      2.00000
      5       1.2926      2.00000
      6       1.2926      2.00000
      7       3.0837      2.00000
      8       3.0837      2.00000
      9       3.7438      2.00000
     10       3.7438      2.00000
     11       7.5377     -0.00000
     12       7.5377     -0.00000
     13       9.4175     -0.00000
     14       9.4175     -0.00000
     15      10.8003     -0.00000
     16      10.8003     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1919      2.00000
      2      -4.0117      2.00000
      3      -3.1537      2.00000
      4      -1.1111      2.00000
      5       2.0714      2.00000
      6       3.9369      2.00000
      7       4.1090      2.00000
      8       4.9879      2.00000
      9       5.2613      2.00000
     10       5.5023      2.00222
     11       6.4560     -0.00634
     12       6.7890     -0.00000
     13       7.2709     -0.00000
     14       8.0578     -0.00000
     15       8.3426     -0.00000
     16      10.0033     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0842      2.00000
      2      -3.9114      2.00000
      3      -3.1055      2.00000
      4      -1.1104      2.00000
      5       2.1015      2.00000
      6       2.9517      2.00000
      7       3.7620      2.00000
      8       4.0827      2.00000
      9       4.8496      2.00000
     10       6.0525      0.60360
     11       6.8009     -0.00000
     12       6.9965     -0.00000
     13       7.6271     -0.00000
     14       8.7934     -0.00000
     15       8.9790     -0.00000
     16       9.9470     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7727      2.00000
      2      -3.6502      2.00000
      3      -2.9870      2.00000
      4      -1.1984      2.00000
      5       1.6070      2.00000
      6       2.1744      2.00000
      7       2.9265      2.00000
      8       3.5492      2.00000
      9       4.1921      2.00000
     10       4.8441      2.00000
     11       7.1245     -0.00000
     12       8.3423     -0.00000
     13       8.8842     -0.00000
     14       9.0969     -0.00000
     15       9.5693     -0.00000
     16      10.5120     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3024      2.00000
      2      -3.4918      2.00000
      3      -2.7330      2.00000
      4      -1.5670      2.00000
      5       0.9942      2.00000
      6       1.6345      2.00000
      7       2.5649      2.00000
      8       3.3722      2.00000
      9       3.6714      2.00000
     10       4.1453      2.00000
     11       7.0489     -0.00000
     12       8.0530     -0.00000
     13       9.3483     -0.00000
     14       9.9317     -0.00000
     15      10.5522     -0.00000
     16      10.8946     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7899      2.00000
      2      -3.7899      2.00000
      3      -2.1755      2.00000
      4      -2.1755      2.00000
      5       1.0723      2.00000
      6       1.0723      2.00000
      7       2.8397      2.00000
      8       2.8397      2.00000
      9       3.7963      2.00000
     10       3.7963      2.00000
     11       7.3646     -0.00000
     12       7.3646     -0.00000
     13       9.8333     -0.00000
     14       9.8333     -0.00000
     15      11.0827     -0.00000
     16      11.0827     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4396      2.00000
      2      -3.8036      2.00000
      3      -3.1066      2.00000
      4      -0.8869      2.00000
      5       1.9727      2.00000
      6       3.7962      2.00000
      7       4.1128      2.00000
      8       4.6219      2.00000
      9       5.1319      2.00000
     10       6.2782     -0.06559
     11       6.4670     -0.00510
     12       6.6200     -0.00012
     13       7.1208     -0.00000
     14       8.4540     -0.00000
     15       8.6403     -0.00000
     16       9.7310     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3276      2.00000
      2      -3.6956      2.00000
      3      -3.0795      2.00000
      4      -0.9283      2.00000
      5       2.0002      2.00000
      6       2.7499      2.00000
      7       3.9369      2.00000
      8       4.3892      2.00000
      9       4.8460      2.00000
     10       5.7380      2.06793
     11       6.5827     -0.00034
     12       7.2988     -0.00000
     13       8.1654     -0.00000
     14       8.3439     -0.00000
     15       8.9016     -0.00000
     16      10.0486     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0001      2.00000
      2      -3.4039      2.00000
      3      -3.0457      2.00000
      4      -1.1396      2.00000
      5       1.5504      2.00000
      6       2.4093      2.00000
      7       2.9427      2.00000
      8       3.5006      2.00000
      9       4.4157      2.00000
     10       5.1090      2.00000
     11       7.2187     -0.00000
     12       7.5455     -0.00000
     13       8.6793     -0.00000
     14       9.3364     -0.00000
     15       9.6811     -0.00000
     16      10.5839     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4899      2.00000
      2      -3.3834      2.00000
      3      -2.7792      2.00000
      4      -1.5918      2.00000
      5       1.1282      2.00000
      6       1.9287      2.00000
      7       2.6892      2.00000
      8       3.1978      2.00000
      9       3.9929      2.00000
     10       4.2257      2.00000
     11       7.2573     -0.00000
     12       7.9605     -0.00000
     13       8.7773     -0.00000
     14       9.9861     -0.00000
     15      10.3114     -0.00000
     16      10.7363     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8828      2.00000
      2      -3.8828      2.00000
      3      -2.1831      2.00000
      4      -2.1831      2.00000
      5       1.2728      2.00000
      6       1.2728      2.00000
      7       3.0806      2.00000
      8       3.0806      2.00000
      9       3.7481      2.00000
     10       3.7481      2.00000
     11       7.5561     -0.00000
     12       7.5561     -0.00000
     13       9.4867     -0.00000
     14       9.4867     -0.00000
     15      10.6296     -0.00000
     16      10.6296     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.8026      2.00000
      2      -3.8925      2.00000
      3      -2.4935      2.00000
      4      -0.4543      2.00000
      5       1.8691      2.00000
      6       3.3737      2.00000
      7       3.6911      2.00000
      8       4.9278      2.00000
      9       4.9948      2.00000
     10       5.5146      2.00292
     11       6.9505     -0.00000
     12       7.3759     -0.00000
     13       7.4865     -0.00000
     14       8.4331     -0.00000
     15       9.2480     -0.00000
     16       9.7443     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6860      2.00000
      2      -3.7779      2.00000
      3      -2.5296      2.00000
      4      -0.5981      2.00000
      5       1.9442      2.00000
      6       2.5035      2.00000
      7       3.9599      2.00000
      8       4.5962      2.00000
      9       4.9303      2.00000
     10       5.6054      2.01633
     11       6.5525     -0.00073
     12       7.2921     -0.00000
     13       8.4143     -0.00000
     14       8.5517     -0.00000
     15       8.9198     -0.00000
     16      10.1156     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3413      2.00000
      2      -3.4415      2.00000
      3      -2.7478      2.00000
      4      -1.0132      2.00000
      5       1.7073      2.00000
      6       2.4063      2.00000
      7       3.1601      2.00000
      8       3.9660      2.00000
      9       4.8387      2.00000
     10       5.3047      2.00001
     11       6.6304     -0.00009
     12       7.6793     -0.00000
     13       8.2065     -0.00000
     14       8.6602     -0.00000
     15       9.9844     -0.00000
     16      10.2659     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7874      2.00000
      2      -3.3147      2.00000
      3      -2.9046      2.00000
      4      -1.5739      2.00000
      5       1.5087      2.00000
      6       2.6619      2.00000
      7       2.9105      2.00000
      8       3.2800      2.00000
      9       4.3101      2.00000
     10       4.6627      2.00000
     11       7.1599     -0.00000
     12       7.7513     -0.00000
     13       8.3490     -0.00000
     14       9.1119     -0.00000
     15       9.4466     -0.00000
     16      10.5497     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0720      2.00000
      2      -4.0720      2.00000
      3      -2.2413      2.00000
      4      -2.2413      2.00000
      5       1.8664      2.00000
      6       1.8664      2.00000
      7       3.4936      2.00000
      8       3.4936      2.00000
      9       3.9063      2.00000
     10       3.9063      2.00000
     11       7.8307     -0.00000
     12       7.8307     -0.00000
     13       8.3686     -0.00000
     14       8.3686     -0.00000
     15      10.1361     -0.00000
     16      10.1361     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0524      2.00000
      2      -4.0701      2.00000
      3      -1.6869      2.00000
      4      -0.2489      2.00000
      5       2.0553      2.00000
      6       3.0863      2.00000
      7       3.1772      2.00000
      8       4.5554      2.00000
      9       4.7924      2.00000
     10       5.4998      2.00210
     11       7.2233     -0.00000
     12       7.8481     -0.00000
     13       8.1841     -0.00000
     14       8.3553     -0.00000
     15       9.6915     -0.00000
     16       9.6964     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9332      2.00000
      2      -3.9534      2.00000
      3      -1.8543      2.00000
      4      -0.4429      2.00000
      5       2.0794      2.00000
      6       2.5959      2.00000
      7       3.6871      2.00000
      8       4.0076      2.00000
      9       5.2984      2.00001
     10       5.3696      2.00007
     11       7.0330     -0.00000
     12       7.4719     -0.00000
     13       8.1514     -0.00000
     14       9.0050     -0.00000
     15       9.2195     -0.00000
     16       9.9546     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5791      2.00000
      2      -3.6100      2.00000
      3      -2.4353      2.00000
      4      -0.8907      2.00000
      5       1.9880      2.00000
      6       2.5257      2.00000
      7       3.7037      2.00000
      8       4.2087      2.00000
      9       4.7952      2.00000
     10       5.2130      2.00000
     11       6.6228     -0.00011
     12       7.6577     -0.00000
     13       8.2283     -0.00000
     14       8.5686     -0.00000
     15       8.8632     -0.00000
     16      10.2330     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0022      2.00000
      2      -3.3493      2.00000
      3      -3.0207      2.00000
      4      -1.5425      2.00000
      5       2.0563      2.00000
      6       2.9813      2.00000
      7       3.4434      2.00000
      8       4.1543      2.00000
      9       4.5055      2.00000
     10       4.7571      2.00000
     11       6.5031     -0.00237
     12       7.5978     -0.00000
     13       8.1685     -0.00000
     14       8.3820     -0.00000
     15       8.4430     -0.00000
     16       9.7701     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2313      2.00000
      2      -4.2313      2.00000
      3      -2.3203      2.00000
      4      -2.3203      2.00000
      5       2.6066      2.00000
      6       2.6066      2.00000
      7       3.6779      2.00000
      8       3.6779      2.00000
      9       4.6010      2.00000
     10       4.6010      2.00000
     11       6.7777     -0.00000
     12       6.7777     -0.00000
     13       8.4682     -0.00000
     14       8.4682     -0.00000
     15       8.8825     -0.00000
     16       8.8825     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -6.0016      2.00000
      2      -4.4878      2.00000
      3      -1.1321      2.00000
      4      -0.1219      2.00000
      5       2.7649      2.00000
      6       3.1408      2.00000
      7       3.2036      2.00000
      8       3.8036      2.00000
      9       4.4050      2.00000
     10       4.9035      2.00000
     11       7.3019     -0.00000
     12       7.6524     -0.00000
     13       8.3919     -0.00000
     14       9.2912     -0.00000
     15       9.6269     -0.00000
     16       9.6823     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8822      2.00000
      2      -4.3686      2.00000
      3      -1.4475      2.00000
      4      -0.3046      2.00000
      5       2.6747      2.00000
      6       3.0040      2.00000
      7       3.3584      2.00000
      8       4.0070      2.00000
      9       4.3387      2.00000
     10       5.0985      2.00000
     11       7.1109     -0.00000
     12       8.0897     -0.00000
     13       8.2259     -0.00000
     14       8.5438     -0.00000
     15       9.4234     -0.00000
     16       9.8622     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5269      2.00000
      2      -4.0157      2.00000
      3      -2.2420      2.00000
      4      -0.8903      2.00000
      5       2.6748      2.00000
      6       3.0983      2.00000
      7       3.6704      2.00000
      8       4.3205      2.00000
      9       4.4131      2.00000
     10       5.4086      2.00021
     11       6.3851     -0.02149
     12       7.2512     -0.00000
     13       7.6205     -0.00000
     14       8.5840     -0.00000
     15       9.0562     -0.00000
     16       9.4773     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9469      2.00000
      2      -3.4807      2.00000
      3      -3.1738      2.00000
      4      -1.7559      2.00000
      5       3.0475      2.00000
      6       3.5045      2.00000
      7       4.1005      2.00000
      8       4.5019      2.00000
      9       4.5678      2.00000
     10       4.8972      2.00000
     11       6.2820     -0.06431
     12       6.4625     -0.00558
     13       6.9548     -0.00000
     14       8.0935     -0.00000
     15       8.3341     -0.00000
     16       8.5134     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1683      2.00000
      2      -4.1683      2.00000
      3      -2.6480      2.00000
      4      -2.6480      2.00000
      5       3.6802      2.00000
      6       3.6802      2.00000
      7       4.2732      2.00000
      8       4.2732      2.00000
      9       4.5399      2.00000
     10       4.5399      2.00000
     11       6.2462     -0.07085
     12       6.2462     -0.07085
     13       7.2951     -0.00000
     14       7.2951     -0.00000
     15       8.0614     -0.00000
     16       8.0614     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9100      2.00000
      2      -4.4305      2.00000
      3      -1.5567      2.00000
      4      -0.1644      2.00000
      5       2.5718      2.00000
      6       3.2505      2.00000
      7       3.4001      2.00000
      8       4.2235      2.00000
      9       4.4643      2.00000
     10       5.0781      2.00000
     11       6.8576     -0.00000
     12       7.8347     -0.00000
     13       8.5380     -0.00000
     14       8.6201     -0.00000
     15       9.1319     -0.00000
     16       9.6192     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7915      2.00000
      2      -4.3117      2.00000
      3      -1.7458      2.00000
      4      -0.3669      2.00000
      5       2.5141      2.00000
      6       2.7747      2.00000
      7       3.6663      2.00000
      8       4.0328      2.00000
      9       4.8515      2.00000
     10       5.3226      2.00002
     11       6.7541     -0.00000
     12       7.2739     -0.00000
     13       8.4507     -0.00000
     14       9.0110     -0.00000
     15       9.0841     -0.00000
     16       9.6743     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4397      2.00000
      2      -3.9600      2.00000
      3      -2.3400      2.00000
      4      -0.9310      2.00000
      5       2.1891      2.00000
      6       3.0306      2.00000
      7       3.4457      2.00000
      8       4.5045      2.00000
      9       4.9119      2.00000
     10       5.3730      2.00008
     11       6.3821     -0.02244
     12       6.6785     -0.00002
     13       8.2515     -0.00000
     14       8.4775     -0.00000
     15       8.7854     -0.00000
     16      10.1140     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8677      2.00000
      2      -3.4251      2.00000
      3      -3.1661      2.00000
      4      -1.7461      2.00000
      5       2.3554      2.00000
      6       3.4014      2.00000
      7       3.7102      2.00000
      8       4.1898      2.00000
      9       4.6780      2.00000
     10       5.0235      2.00000
     11       6.4281     -0.01066
     12       6.6753     -0.00002
     13       7.6440     -0.00000
     14       7.8712     -0.00000
     15       8.4452     -0.00000
     16       9.5948     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1070      2.00000
      2      -4.1070      2.00000
      3      -2.6120      2.00000
      4      -2.6120      2.00000
      5       2.9573      2.00000
      6       2.9574      2.00000
      7       4.1081      2.00000
      8       4.1081      2.00000
      9       4.5556      2.00000
     10       4.5556      2.00000
     11       6.7104     -0.00001
     12       6.7104     -0.00001
     13       7.4245     -0.00000
     14       7.4245     -0.00000
     15       8.7793     -0.00000
     16       8.7793     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6498      2.00000
      2      -4.2699      2.00000
      3      -2.3618      2.00000
      4      -0.5494      2.00000
      5       2.5922      2.00000
      6       3.5570      2.00000
      7       3.9033      2.00000
      8       4.6370      2.00000
      9       4.7230      2.00000
     10       5.5872      2.01204
     11       6.2144     -0.05935
     12       7.2878     -0.00000
     13       7.5687     -0.00000
     14       8.5223     -0.00000
     15       9.1263     -0.00000
     16       9.3295     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5343      2.00000
      2      -4.1524      2.00000
      3      -2.4092      2.00000
      4      -0.6671      2.00000
      5       2.4348      2.00000
      6       2.7497      2.00000
      7       3.7502      2.00000
      8       4.8026      2.00000
      9       5.1589      2.00000
     10       5.6232      2.02148
     11       6.1926     -0.03617
     12       6.5468     -0.00085
     13       8.1764     -0.00000
     14       8.8555     -0.00000
     15       9.0246     -0.00000
     16       9.5830     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1932      2.00000
      2      -3.8054      2.00000
      3      -2.6474      2.00000
      4      -1.0708      2.00000
      5       1.7208      2.00000
      6       2.6632      2.00000
      7       3.3943      2.00000
      8       4.2120      2.00000
      9       5.0946      2.00000
     10       5.4586      2.00079
     11       6.3557     -0.03220
     12       6.7661     -0.00000
     13       8.3511     -0.00000
     14       8.8474     -0.00000
     15       9.3495     -0.00000
     16      10.0067     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6470      2.00000
      2      -3.2781      2.00000
      3      -3.1726      2.00000
      4      -1.7388      2.00000
      5       1.5381      2.00000
      6       2.6864      2.00000
      7       3.0389      2.00000
      8       3.8563      2.00000
      9       4.4512      2.00000
     10       5.1218      2.00000
     11       6.6944     -0.00001
     12       7.3412     -0.00000
     13       8.2183     -0.00000
     14       8.6925     -0.00000
     15       9.2680     -0.00000
     16      10.4732     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9464      2.00000
      2      -3.9464      2.00000
      3      -2.5198      2.00000
      4      -2.5198      2.00000
      5       1.9690      2.00000
      6       1.9690      2.00000
      7       3.4660      2.00000
      8       3.4660      2.00000
      9       4.5664      2.00000
     10       4.5664      2.00000
     11       7.2884     -0.00000
     12       7.2884     -0.00000
     13       8.1876     -0.00000
     14       8.1876     -0.00000
     15      10.0347     -0.00000
     16      10.0347     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2708      2.00000
      2      -4.1237      2.00000
      3      -3.0663      2.00000
      4      -1.0706      2.00000
      5       2.8492      2.00000
      6       4.0071      2.00000
      7       4.5504      2.00000
      8       4.7941      2.00000
      9       4.8799      2.00000
     10       5.7049      2.05565
     11       6.3029     -0.05587
     12       6.4233     -0.01158
     13       6.7025     -0.00001
     14       8.0821     -0.00000
     15       8.4952     -0.00000
     16       9.1981     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1606      2.00000
      2      -4.0080      2.00000
      3      -3.0451      2.00000
      4      -1.0953      2.00000
      5       2.6731      2.00000
      6       2.8551      2.00000
      7       4.0432      2.00000
      8       4.6572      2.00000
      9       5.2681      2.00000
     10       5.6837      2.04594
     11       5.8858      1.83245
     12       6.5644     -0.00054
     13       7.8079     -0.00000
     14       8.3172     -0.00000
     15       9.0710     -0.00000
     16       9.4993     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8393      2.00000
      2      -3.6688      2.00000
      3      -3.0478      2.00000
      4      -1.2683      2.00000
      5       1.6499      2.00000
      6       2.3039      2.00000
      7       3.3550      2.00000
      8       3.8505      2.00000
      9       4.8455      2.00000
     10       5.2954      2.00001
     11       6.1697      0.00627
     12       7.5666     -0.00000
     13       8.8152     -0.00000
     14       9.2959     -0.00000
     15       9.4854     -0.00000
     16       9.8012     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3421      2.00000
      2      -3.2913      2.00000
      3      -3.0931      2.00000
      4      -1.7450      2.00000
      5       1.1202      2.00000
      6       1.9256      2.00000
      7       2.4570      2.00000
      8       3.6301      2.00000
      9       4.2928      2.00000
     10       5.1108      2.00000
     11       6.7309     -0.00000
     12       8.1126     -0.00000
     13       8.5999     -0.00000
     14       9.2226     -0.00000
     15      10.1579     -0.00000
     16      10.5485     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7586      2.00000
      2      -3.7586      2.00000
      3      -2.4313      2.00000
      4      -2.4313      2.00000
      5       1.2952      2.00000
      6       1.2952      2.00000
      7       2.7909      2.00000
      8       2.7909      2.00000
      9       4.7251      2.00000
     10       4.7251      2.00000
     11       7.4564     -0.00000
     12       7.4564     -0.00000
     13       8.8946     -0.00000
     14       8.8946     -0.00000
     15      10.6372     -0.00000
     16      10.6372     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0239      2.00000
      2      -4.1198      2.00000
      3      -3.3467      2.00000
      4      -1.3097      2.00000
      5       3.0233      2.00000
      6       4.3016      2.00000
      7       4.7637      2.00000
      8       4.8281      2.00000
      9       5.2034      2.00000
     10       5.3854      2.00011
     11       5.8444      1.97942
     12       6.3169     -0.04946
     13       6.9841     -0.00000
     14       7.5607     -0.00000
     15       8.2208     -0.00000
     16       8.9772     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9179      2.00000
      2      -4.0082      2.00000
      3      -3.3005      2.00000
      4      -1.3049      2.00000
      5       2.7597      2.00000
      6       3.1290      2.00000
      7       4.0588      2.00000
      8       4.4840      2.00000
      9       4.9802      2.00000
     10       5.7698      2.06998
     11       5.9220      1.63450
     12       6.9423     -0.00000
     13       7.2308     -0.00000
     14       8.5504     -0.00000
     15       9.0063     -0.00000
     16       9.1362     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6124      2.00000
      2      -3.6915      2.00000
      3      -3.2025      2.00000
      4      -1.3846      2.00000
      5       1.7494      2.00000
      6       2.1807      2.00000
      7       3.0423      2.00000
      8       4.1483      2.00000
      9       4.5644      2.00000
     10       5.0145      2.00000
     11       6.2327     -0.06862
     12       8.2234     -0.00000
     13       8.5094     -0.00000
     14       9.2085     -0.00000
     15       9.7201     -0.00000
     16      10.0968     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1561      2.00000
      2      -3.4056      2.00000
      3      -3.0042      2.00000
      4      -1.7582      2.00000
      5       1.0451      2.00000
      6       1.5989      2.00000
      7       2.2583      2.00000
      8       3.3830      2.00000
      9       4.4417      2.00000
     10       5.0223      2.00000
     11       6.7740     -0.00000
     12       8.1201     -0.00000
     13       8.9803     -0.00000
     14       9.5482     -0.00000
     15      10.0214     -0.00000
     16      10.6107     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6706      2.00000
      2      -3.6706      2.00000
      3      -2.3958      2.00000
      4      -2.3958      2.00000
      5       1.0578      2.00000
      6       1.0578      2.00000
      7       2.5247      2.00000
      8       2.5247      2.00000
      9       4.8081      2.00000
     10       4.8081      2.00000
     11       7.4476     -0.00000
     12       7.4476     -0.00000
     13       9.2174     -0.00000
     14       9.2174     -0.00000
     15      10.4521     -0.00000
     16      10.4521     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2873      2.00000
      2      -4.0587      2.00000
      3      -3.1279      2.00000
      4      -1.0656      2.00000
      5       2.8903      2.00000
      6       3.9622      2.00000
      7       4.4945      2.00000
      8       4.8797      2.00000
      9       4.8947      2.00000
     10       5.6549      2.03316
     11       6.2414     -0.07044
     12       6.6089     -0.00016
     13       6.6635     -0.00003
     14       8.0450     -0.00000
     15       8.5227     -0.00000
     16       9.0565     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1763      2.00000
      2      -3.9445      2.00000
      3      -3.1015      2.00000
      4      -1.0965      2.00000
      5       2.5078      2.00000
      6       3.1424      2.00000
      7       4.0555      2.00000
      8       4.6650      2.00000
      9       4.9318      2.00000
     10       5.6912      2.04941
     11       6.0017      1.02038
     12       6.6931     -0.00001
     13       7.9533     -0.00000
     14       8.2232     -0.00000
     15       8.8951     -0.00000
     16       9.4572     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8527      2.00000
      2      -3.6099      2.00000
      3      -3.0882      2.00000
      4      -1.2886      2.00000
      5       1.6189      2.00000
      6       2.4348      2.00000
      7       3.2551      2.00000
      8       3.9448      2.00000
      9       4.8466      2.00000
     10       5.0543      2.00000
     11       6.3435     -0.03738
     12       7.6311     -0.00000
     13       8.7435     -0.00000
     14       9.0347     -0.00000
     15       9.4214     -0.00000
     16      10.2063     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3512      2.00000
      2      -3.2859      2.00000
      3      -3.0718      2.00000
      4      -1.7682      2.00000
      5       1.1390      2.00000
      6       1.9362      2.00000
      7       2.4141      2.00000
      8       3.6413      2.00000
      9       4.3413      2.00000
     10       5.0292      2.00000
     11       6.8327     -0.00000
     12       7.7812     -0.00000
     13       9.0080     -0.00000
     14       9.3605     -0.00000
     15       9.9901     -0.00000
     16      10.3281     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7626      2.00000
      2      -3.7626      2.00000
      3      -2.4224      2.00000
      4      -2.4224      2.00000
      5       1.2862      2.00000
      6       1.2862      2.00000
      7       2.7820      2.00000
      8       2.7820      2.00000
      9       4.7475      2.00000
     10       4.7475      2.00000
     11       7.3490     -0.00000
     12       7.3490     -0.00000
     13       9.2888     -0.00000
     14       9.2888     -0.00000
     15      10.1343     -0.00000
     16      10.1343     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6610      2.00000
      2      -4.2308      2.00000
      3      -2.4117      2.00000
      4      -0.5393      2.00000
      5       2.6585      2.00000
      6       3.5295      2.00000
      7       3.7985      2.00000
      8       4.7024      2.00000
      9       4.9338      2.00000
     10       5.2874      2.00000
     11       6.3584     -0.03111
     12       7.4597     -0.00000
     13       7.4640     -0.00000
     14       8.2600     -0.00000
     15       9.1891     -0.00000
     16       9.4253     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5452      2.00000
      2      -4.1146      2.00000
      3      -2.4489      2.00000
      4      -0.6730      2.00000
      5       2.3315      2.00000
      6       2.9808      2.00000
      7       3.8342      2.00000
      8       4.5318      2.00000
      9       5.1102      2.00000
     10       5.5401      2.00498
     11       6.4469     -0.00755
     12       6.5557     -0.00068
     13       8.2857     -0.00000
     14       8.7172     -0.00000
     15       8.8255     -0.00000
     16       9.6762     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2029      2.00000
      2      -3.7725      2.00000
      3      -2.6608      2.00000
      4      -1.1056      2.00000
      5       1.7210      2.00000
      6       2.7242      2.00000
      7       3.5804      2.00000
      8       4.0552      2.00000
      9       5.0582      2.00000
     10       5.2015      2.00000
     11       6.3170     -0.04943
     12       7.1984     -0.00000
     13       8.2681     -0.00000
     14       8.5843     -0.00000
     15       9.6665     -0.00000
     16       9.8469     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6544      2.00000
      2      -3.2871      2.00000
      3      -3.1378      2.00000
      4      -1.7607      2.00000
      5       1.5397      2.00000
      6       2.6942      2.00000
      7       3.0198      2.00000
      8       3.9007      2.00000
      9       4.4896      2.00000
     10       5.0292      2.00000
     11       6.5190     -0.00165
     12       7.5268     -0.00000
     13       8.1795     -0.00000
     14       8.9389     -0.00000
     15       9.2388     -0.00000
     16      10.1722     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9509      2.00000
      2      -3.9509      2.00000
      3      -2.5096      2.00000
      4      -2.5096      2.00000
      5       1.9475      2.00000
      6       1.9475      2.00000
      7       3.4585      2.00000
      8       3.4585      2.00000
      9       4.6186      2.00000
     10       4.6186      2.00000
     11       7.0644     -0.00000
     12       7.0644     -0.00000
     13       8.5227     -0.00000
     14       8.5227     -0.00000
     15       9.8668     -0.00000
     16       9.8668     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9153      2.00000
      2      -4.4136      2.00000
      3      -1.5951      2.00000
      4      -0.1420      2.00000
      5       2.6209      2.00000
      6       3.2379      2.00000
      7       3.3154      2.00000
      8       4.3963      2.00000
      9       4.4939      2.00000
     10       4.8939      2.00000
     11       6.9485     -0.00000
     12       7.9980     -0.00000
     13       8.1425     -0.00000
     14       8.4886     -0.00000
     15       9.5946     -0.00000
     16       9.7541     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7967      2.00000
      2      -4.2953      2.00000
      3      -1.7681      2.00000
      4      -0.3743      2.00000
      5       2.4485      2.00000
      6       3.0095      2.00000
      7       3.7175      2.00000
      8       3.7943      2.00000
      9       4.8909      2.00000
     10       5.2711      2.00000
     11       6.7876     -0.00000
     12       7.3266     -0.00000
     13       8.2696     -0.00000
     14       9.1180     -0.00000
     15       9.1830     -0.00000
     16       9.7238     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4444      2.00000
      2      -3.9459      2.00000
      3      -2.3405      2.00000
      4      -0.9584      2.00000
      5       2.1511      2.00000
      6       3.2471      2.00000
      7       3.5434      2.00000
      8       4.1819      2.00000
      9       4.9294      2.00000
     10       5.2104      2.00000
     11       6.5081     -0.00212
     12       6.7964     -0.00000
     13       8.3724     -0.00000
     14       8.4518     -0.00000
     15       8.6905     -0.00000
     16      10.0140     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8715      2.00000
      2      -3.4244      2.00000
      3      -3.1535      2.00000
      4      -1.7561      2.00000
      5       2.2922      2.00000
      6       3.6166      2.00000
      7       3.8086      2.00000
      8       3.9860      2.00000
      9       4.6724      2.00000
     10       4.9395      2.00000
     11       6.1599      0.03112
     12       7.0075     -0.00000
     13       7.5318     -0.00000
     14       8.1620     -0.00000
     15       8.3052     -0.00000
     16       9.4983     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1096      2.00000
      2      -4.1096      2.00000
      3      -2.6059      2.00000
      4      -2.6059      2.00000
      5       2.9026      2.00000
      6       2.9026      2.00000
      7       4.1915      2.00000
      8       4.1915      2.00000
      9       4.5936      2.00000
     10       4.5936      2.00000
     11       6.3862     -0.02113
     12       6.3862     -0.02113
     13       7.8030     -0.00000
     14       7.8030     -0.00000
     15       8.6518     -0.00000
     16       8.6518     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.971 -67.651   0.034  -0.018  -0.000   0.054  -0.028  -0.000
-67.651 116.928  -0.056   0.029   0.000  -0.090   0.047   0.000
  0.034  -0.056   9.220   0.001  -0.000  14.685   0.002  -0.000
 -0.018   0.029   0.001   9.223  -0.000   0.002  14.689  -0.000
 -0.000   0.000  -0.000  -0.000   9.222  -0.000  -0.000  14.687
  0.054  -0.090  14.685   0.002  -0.000  23.396   0.004  -0.000
 -0.028   0.047   0.002  14.689  -0.000   0.004  23.403  -0.000
 -0.000   0.000  -0.000  -0.000  14.687  -0.000  -0.000  23.400
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.003   0.005   0.000  -0.004   0.008   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.111   0.065   0.000   0.017  -0.012  -0.000   0.000   0.002  -0.001   0.000   0.002
  0.009   0.006   0.053  -0.029   0.000  -0.013   0.008   0.000   0.000   0.000  -0.001  -0.000   0.000
 -0.111   0.053   2.711  -0.015  -0.000  -0.674  -0.014  -0.000   0.000   0.000  -0.045   0.000  -0.013
  0.065  -0.029  -0.015   2.498   0.000  -0.014  -0.620   0.000   0.000   0.054  -0.111   0.000   0.006
  0.000   0.000  -0.000   0.000   2.735   0.000   0.000  -0.704   0.123   0.000   0.000   0.013  -0.000
  0.017  -0.013  -0.674  -0.014   0.000   0.199   0.008   0.000   0.000   0.001   0.010   0.000   0.004
 -0.012   0.008  -0.014  -0.620   0.000   0.008   0.181   0.000   0.000  -0.013   0.027   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.704   0.000   0.000   0.212  -0.030   0.000   0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.123   0.000   0.000  -0.030   0.018   0.000  -0.000   0.003   0.000
  0.002   0.000   0.000   0.054   0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.001  -0.045  -0.111   0.000   0.010   0.027   0.000  -0.000  -0.003   0.015   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.013   0.000   0.000  -0.001   0.003  -0.000   0.000   0.007  -0.000
  0.002   0.000  -0.013   0.006   0.000   0.004  -0.001   0.000   0.000   0.001  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1097: real time    0.1097
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.18506    -7.18506    -7.18506
  Ewald    -175.42983  -198.41259  -242.02128     0.00000    -3.03491    -0.00000
  Hartree    29.06184    19.88985    -6.15577    -0.00000    -2.34126    -0.00000
  E(xc)     -79.90091   -79.95473   -79.96888    -0.00000    -0.04864     0.00000
  Local    -162.00084  -131.82683   -62.27928     0.00000     4.66091     0.00000
  n-local   331.83634   332.05907   331.07866     0.35325     0.65213    -0.45498
  augment   -68.54890   -68.81322   -68.74294     0.00000    -0.17496     0.00000
  Kinetic   132.75289   134.40801   134.75483     0.74972     0.27343    -0.25093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58553     0.16449    -0.51972     0.00000    -0.01330     0.00000
  in kB       7.06849     1.98572    -6.27407     0.00000    -0.16060     0.00000
  external pressure =        0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.72
      direct lattice vectors                 reciprocal lattice vectors
     4.286871209  0.000000000  0.000000000     0.233270362  0.000000000  0.000000000
     0.000000000  4.647569230 -0.515259234     0.000000000  0.212952591 -0.019966826
     0.000000000  0.618163283  6.592909361     0.000000000  0.016643000  0.150117627

  length of vectors
     4.286871209  4.676044464  6.621826008     0.233270362  0.213886606  0.151037384


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.421E-13 0.901E+01 -.263E+02   0.245E-15 -.137E+02 0.288E+02   0.000E+00 0.468E+01 -.245E+01   0.363E-15 -.423E-03 -.749E-03
   -.353E-13 -.112E+02 -.323E+02   0.121E-14 0.154E+02 0.366E+02   0.000E+00 -.410E+01 -.428E+01   -.142E-14 0.136E-02 -.858E-03
   -.557E-13 0.112E+02 0.323E+02   0.351E-14 -.154E+02 -.366E+02   0.000E+00 0.410E+01 0.428E+01   0.724E-15 -.136E-02 0.858E-03
   -.299E-13 -.901E+01 0.263E+02   -.573E-14 0.137E+02 -.288E+02   0.000E+00 -.468E+01 0.245E+01   -.101E-14 0.423E-03 0.749E-03
 -----------------------------------------------------------------------------------------------
   -.163E-12 0.153E-05 0.209E-04   -.762E-15 0.000E+00 0.000E+00   0.000E+00 -.178E-14 -.888E-15   -.134E-14 0.935E-09 0.950E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.21515      3.64988      4.00228         0.000000      0.035610      0.027197
      1.07172      0.94300      4.96204         0.000000      0.088051      0.059036
      3.21515      4.32273      1.11561         0.000000     -0.088051     -0.059036
      1.07172      1.61586      2.07537         0.000000     -0.035610     -0.027197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.14501715 eV

  energy  without entropy=      -16.14972223  energy(sigma->0) =      -16.14658551
 
 d Force =-0.3786386E-02[-0.401E-02,-0.356E-02]  d Energy = 0.2037228E-02-0.582E-02
 d Force =-0.2265406E+00[-0.219E+00,-0.234E+00]  d Ewald  =-0.1296125E+01 0.107E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.6618: real time    4.7311


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0096: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8431: real time    0.8446
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8644: real time    0.8681

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.4582555E-02  (-0.1398454E-01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2010876 magnetization 

 Broyden mixing:
  rms(total) = 0.12740E-01    rms(broyden)= 0.12739E-01
  rms(prec ) = 0.28361E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19239729
  Ewald energy   TEWEN  =      -616.50119460
  -Hartree energ DENC   =       -42.48330855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95958663
  PAW double counting   =      1140.95743520     -925.33548510
  entropy T*S    EENTRO =         0.00452416
  eigenvalues    EBANDS =        18.55762870
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14960054 eV

  energy without entropy =      -16.15412470  energy(sigma->0) =      -16.15110859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9597: real time    0.9608
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9734: real time    0.9852

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.2982209E-03  (-0.5221272E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2012045 magnetization 

 Broyden mixing:
  rms(total) = 0.73735E-02    rms(broyden)= 0.73733E-02
  rms(prec ) = 0.16030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3643
  1.3643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19239729
  Ewald energy   TEWEN  =      -616.50119460
  -Hartree energ DENC   =       -42.42648218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95802023
  PAW double counting   =      1140.21683028     -924.59394833
  entropy T*S    EENTRO =         0.00451395
  eigenvalues    EBANDS =        18.49861251
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14930232 eV

  energy without entropy =      -16.15381627  energy(sigma->0) =      -16.15080697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9654: real time    0.9743
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9790: real time    0.9977

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.3197298E-03  (-0.6520539E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2018640 magnetization 

 Broyden mixing:
  rms(total) = 0.21058E-02    rms(broyden)= 0.21058E-02
  rms(prec ) = 0.42309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  1.0661  2.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19239729
  Ewald energy   TEWEN  =      -616.50119460
  -Hartree energ DENC   =       -42.37429452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95549776
  PAW double counting   =      1141.16564434     -925.54207743
  entropy T*S    EENTRO =         0.00450023
  eigenvalues    EBANDS =        18.44355088
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14898259 eV

  energy without entropy =      -16.15348282  energy(sigma->0) =      -16.15048266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9279: real time    0.9290
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9418: real time    0.9516

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.1061883E-04  (-0.8565906E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2020816 magnetization 

 Broyden mixing:
  rms(total) = 0.10674E-02    rms(broyden)= 0.10674E-02
  rms(prec ) = 0.16236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  2.2930  1.0370  1.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19239729
  Ewald energy   TEWEN  =      -616.50119460
  -Hartree energ DENC   =       -42.36697104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95487242
  PAW double counting   =      1141.34492783     -925.72169836
  entropy T*S    EENTRO =         0.00449604
  eigenvalues    EBANDS =        18.43595431
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14897197 eV

  energy without entropy =      -16.15346800  energy(sigma->0) =      -16.15047065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0027: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6440: real time    0.6536
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6493: real time    0.6690

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1025569E-08  (-0.7430380E-06)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2020816 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19239729
  Ewald energy   TEWEN  =      -616.50119460
  -Hartree energ DENC   =       -42.36334297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95469650
  PAW double counting   =      1141.15256912     -925.52965446
  entropy T*S    EENTRO =         0.00449529
  eigenvalues    EBANDS =        18.43246587
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.14897197 eV

  energy without entropy =      -16.15346726  energy(sigma->0) =      -16.15047040


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8729       2 -86.9045       3 -86.9045       4 -86.8729
 
 
 
 E-fermi :   6.0244     XC(G=0):  -9.0789     alpha+bet :-10.8004


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1956      2.00000
      2      -3.8877      2.00000
      3      -1.2324      2.00000
      4      -0.5881      2.00000
      5       2.0323      2.00000
      6       2.9307      2.00000
      7       3.2145      2.00000
      8       4.1239      2.00000
      9       4.9127      2.00000
     10       5.5070      2.00155
     11       7.8519     -0.00000
     12       7.8955     -0.00000
     13       8.7076     -0.00000
     14       9.0225     -0.00000
     15       9.1909     -0.00000
     16       9.3917     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0758      2.00000
      2      -3.7712      2.00000
      3      -1.5705      2.00000
      4      -0.6083      2.00000
      5       1.9573      2.00000
      6       2.8759      2.00000
      7       3.1589      2.00000
      8       4.3916      2.00000
      9       4.8619      2.00000
     10       5.2484      2.00000
     11       7.8175     -0.00000
     12       8.0233     -0.00000
     13       8.6422     -0.00000
     14       8.7245     -0.00000
     15       9.0883     -0.00000
     16       9.6767     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7192      2.00000
      2      -3.4286      2.00000
      3      -2.3992      2.00000
      4      -0.8047      2.00000
      5       1.7792      2.00000
      6       3.0067      2.00000
      7       3.3027      2.00000
      8       4.3707      2.00000
      9       4.8883      2.00000
     10       4.9509      2.00000
     11       7.2139     -0.00000
     12       7.3645     -0.00000
     13       8.5444     -0.00000
     14       8.8391     -0.00000
     15       9.2810     -0.00000
     16       9.6678     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1360      2.00000
      2      -3.4129      2.00000
      3      -2.8551      2.00000
      4      -1.3739      2.00000
      5       1.9307      2.00000
      6       3.2525      2.00000
      7       3.6490      2.00000
      8       3.7849      2.00000
      9       4.7723      2.00000
     10       5.0248      2.00000
     11       6.7108     -0.00001
     12       6.7128     -0.00001
     13       8.5220     -0.00000
     14       8.6121     -0.00000
     15       9.0316     -0.00000
     16       9.0547     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3491      2.00000
      2      -4.3491      2.00000
      3      -2.1424      2.00000
      4      -2.1424      2.00000
      5       2.5202      2.00000
      6       2.5202      2.00000
      7       4.1380      2.00000
      8       4.1380      2.00000
      9       4.5161      2.00000
     10       4.5161      2.00000
     11       6.6946     -0.00002
     12       6.6946     -0.00002
     13       8.1597     -0.00000
     14       8.1597     -0.00000
     15       9.1104     -0.00000
     16       9.1104     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1088      2.00000
      2      -3.8288      2.00000
      3      -1.7096      2.00000
      4      -0.4242      2.00000
      5       1.8416      2.00000
      6       3.0321      2.00000
      7       3.2716      2.00000
      8       4.6376      2.00000
      9       4.9791      2.00000
     10       5.2106      2.00000
     11       7.8284     -0.00000
     12       7.8846     -0.00000
     13       8.3882     -0.00000
     14       8.8057     -0.00000
     15       9.2053     -0.00000
     16       9.4808     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9898      2.00000
      2      -3.7129      2.00000
      3      -1.8903      2.00000
      4      -0.5414      2.00000
      5       1.8052      2.00000
      6       2.5891      2.00000
      7       3.7324      2.00000
      8       4.1846      2.00000
      9       5.0276      2.00000
     10       5.4187      2.00016
     11       7.0791     -0.00000
     12       7.8775     -0.00000
     13       8.9018     -0.00000
     14       8.9643     -0.00000
     15       9.1034     -0.00000
     16       9.6447     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6362      2.00000
      2      -3.3718      2.00000
      3      -2.4945      2.00000
      4      -0.8408      2.00000
      5       1.8212      2.00000
      6       2.2652      2.00000
      7       3.8573      2.00000
      8       4.3562      2.00000
      9       4.4537      2.00000
     10       5.1483      2.00000
     11       6.7864     -0.00000
     12       7.8191     -0.00000
     13       8.5064     -0.00000
     14       8.7944     -0.00000
     15       9.1764     -0.00000
     16      10.1650     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0601      2.00000
      2      -3.3909      2.00000
      3      -2.8141      2.00000
      4      -1.3840      2.00000
      5       1.9391      2.00000
      6       2.5459      2.00000
      7       3.3317      2.00000
      8       4.1584      2.00000
      9       4.4031      2.00000
     10       4.8327      2.00000
     11       6.7785     -0.00000
     12       7.5013     -0.00000
     13       8.2761     -0.00000
     14       8.5189     -0.00000
     15       9.0929     -0.00000
     16       9.9254     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2896      2.00000
      2      -4.2896      2.00000
      3      -2.1147      2.00000
      4      -2.1147      2.00000
      5       2.4461      2.00000
      6       2.4461      2.00000
      7       3.3024      2.00000
      8       3.3024      2.00000
      9       4.8073      2.00000
     10       4.8073      2.00000
     11       6.8713     -0.00000
     12       6.8713     -0.00000
     13       8.6111     -0.00000
     14       8.6111     -0.00000
     15       9.1997     -0.00000
     16       9.1997     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8592      2.00000
      2      -3.6963      2.00000
      3      -2.4771      2.00000
      4      -0.4602      2.00000
      5       1.5434      2.00000
      6       3.3240      2.00000
      7       3.7736      2.00000
      8       4.4683      2.00000
      9       5.1336      2.00000
     10       5.6318      2.01797
     11       7.2292     -0.00000
     12       7.4430     -0.00000
     13       7.9389     -0.00000
     14       8.8455     -0.00000
     15       9.1897     -0.00000
     16       9.7095     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7429      2.00000
      2      -3.5823      2.00000
      3      -2.5244      2.00000
      4      -0.5752      2.00000
      5       1.6390      2.00000
      6       2.4394      2.00000
      7       4.0418      2.00000
      8       4.5384      2.00000
      9       4.7389      2.00000
     10       5.5860      2.00818
     11       6.6746     -0.00004
     12       7.7745     -0.00000
     13       8.4595     -0.00000
     14       8.8634     -0.00000
     15       9.2398     -0.00000
     16       9.9309     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3989      2.00000
      2      -3.2486      2.00000
      3      -2.7729      2.00000
      4      -0.9171      2.00000
      5       1.7674      2.00000
      6       1.9138      2.00000
      7       3.2989      2.00000
      8       4.0569      2.00000
      9       4.3876      2.00000
     10       5.4242      2.00019
     11       6.9355     -0.00000
     12       7.3258     -0.00000
     13       8.6931     -0.00000
     14       9.1157     -0.00000
     15      10.0069     -0.00000
     16      10.2800     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8462      2.00000
      2      -3.3683      2.00000
      3      -2.7117      2.00000
      4      -1.4147      2.00000
      5       1.5479      2.00000
      6       2.3302      2.00000
      7       2.7478      2.00000
      8       3.4998      2.00000
      9       3.8190      2.00000
     10       4.9053      2.00000
     11       7.1645     -0.00000
     12       7.5931     -0.00000
     13       8.5156     -0.00000
     14       9.3812     -0.00000
     15       9.7199     -0.00000
     16      10.7307     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1314      2.00000
      2      -4.1314      2.00000
      3      -2.0565      2.00000
      4      -2.0565      2.00000
      5       1.8925      2.00000
      6       1.8925      2.00000
      7       3.0217      2.00000
      8       3.0217      2.00000
      9       4.1073      2.00000
     10       4.1073      2.00000
     11       7.6543     -0.00000
     12       7.6543     -0.00000
     13       8.5712     -0.00000
     14       8.5712     -0.00000
     15      10.4522     -0.00000
     16      10.4522     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.5011      2.00000
      2      -3.7473      2.00000
      3      -2.9527      2.00000
      4      -0.7719      2.00000
      5       1.5570      2.00000
      6       3.7465      2.00000
      7       3.8033      2.00000
      8       4.4987      2.00000
      9       5.1896      2.00000
     10       6.2911     -0.06778
     11       6.5818     -0.00058
     12       6.7513     -0.00000
     13       7.9888     -0.00000
     14       8.5601     -0.00000
     15       8.6918     -0.00000
     16      10.1092     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3894      2.00000
      2      -3.6484      2.00000
      3      -2.9266      2.00000
      4      -0.8106      2.00000
      5       1.6652      2.00000
      6       2.6289      2.00000
      7       3.7654      2.00000
      8       4.2023      2.00000
      9       4.9653      2.00000
     10       5.7732      2.07062
     11       6.8154     -0.00000
     12       7.7302     -0.00000
     13       7.9473     -0.00000
     14       8.6007     -0.00000
     15       9.3702     -0.00000
     16      10.1191     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0629      2.00000
      2      -3.4102      2.00000
      3      -2.8732      2.00000
      4      -1.0045      2.00000
      5       1.5987      2.00000
      6       1.9851      2.00000
      7       2.9474      2.00000
      8       3.6782      2.00000
      9       3.9192      2.00000
     10       5.3454      2.00002
     11       7.1011     -0.00000
     12       7.7014     -0.00000
     13       8.8389     -0.00000
     14       9.6913     -0.00000
     15       9.7532     -0.00000
     16      10.6412     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5535      2.00000
      2      -3.4439      2.00000
      3      -2.6002      2.00000
      4      -1.4325      2.00000
      5       1.1498      2.00000
      6       1.9730      2.00000
      7       2.6175      2.00000
      8       3.0360      2.00000
      9       3.6871      2.00000
     10       4.2714      2.00000
     11       6.8858     -0.00000
     12       7.9795     -0.00000
     13       8.9463     -0.00000
     14      10.4496     -0.00000
     15      10.8050     -0.00000
     16      10.9961     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9455      2.00000
      2      -3.9455      2.00000
      3      -2.0222      2.00000
      4      -2.0222      2.00000
      5       1.3306      2.00000
      6       1.3306      2.00000
      7       3.1109      2.00000
      8       3.1109      2.00000
      9       3.4503      2.00000
     10       3.4503      2.00000
     11       7.2432     -0.00000
     12       7.2432     -0.00000
     13       9.9324     -0.00000
     14       9.9324     -0.00000
     15      11.1417     -0.00000
     16      11.1417     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2706      2.00000
      2      -3.9766      2.00000
      3      -2.9728      2.00000
      4      -0.9616      2.00000
      5       1.6517      2.00000
      6       3.5033      2.00000
      7       4.0287      2.00000
      8       5.0671      2.00000
      9       5.1913      2.00000
     10       5.5081      2.00160
     11       6.5691     -0.00081
     12       7.2229     -0.00000
     13       7.8001     -0.00000
     14       8.3044     -0.00000
     15       8.4380     -0.00000
     16      10.2606     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1626      2.00000
      2      -3.8845      2.00000
      3      -2.9242      2.00000
      4      -0.9643      2.00000
      5       1.7459      2.00000
      6       2.8449      2.00000
      7       3.5625      2.00000
      8       3.8571      2.00000
      9       5.0149      2.00000
     10       6.1613      0.09154
     11       6.8566     -0.00000
     12       7.3624     -0.00000
     13       7.7697     -0.00000
     14       8.8944     -0.00000
     15       9.3089     -0.00000
     16      10.0392     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8501      2.00000
      2      -3.6558      2.00000
      3      -2.8006      2.00000
      4      -1.0584      2.00000
      5       1.6301      2.00000
      6       1.9696      2.00000
      7       2.7525      2.00000
      8       3.6626      2.00000
      9       3.7484      2.00000
     10       5.0537      2.00000
     11       7.1239     -0.00000
     12       8.6017     -0.00000
     13       8.6526     -0.00000
     14       9.0666     -0.00000
     15      10.1250     -0.00000
     16      10.8083     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3768      2.00000
      2      -3.5444      2.00000
      3      -2.5486      2.00000
      4      -1.4255      2.00000
      5       1.0229      2.00000
      6       1.7044      2.00000
      7       2.6121      2.00000
      8       3.0818      2.00000
      9       3.6110      2.00000
     10       3.9244      2.00000
     11       6.7707     -0.00000
     12       7.7735     -0.00000
     13      10.0161     -0.00000
     14      10.3056     -0.00000
     15      10.9300     -0.00000
     16      11.2723     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8569      2.00000
      2      -3.8569      2.00000
      3      -2.0210      2.00000
      4      -2.0210      2.00000
      5       1.1370      2.00000
      6       1.1370      2.00000
      7       3.0828      2.00000
      8       3.0828      2.00000
      9       3.2863      2.00000
     10       3.2863      2.00000
     11       7.0243     -0.00000
     12       7.0243     -0.00000
     13      10.7763     -0.00000
     14      10.7763     -0.00000
     15      11.2028     -0.00000
     16      11.2028     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1255      2.00000
      2      -4.1130      2.00000
      3      -1.2103      2.00000
      4      -0.3658      2.00000
      5       2.2667      2.00000
      6       3.0064      2.00000
      7       3.0611      2.00000
      8       4.0093      2.00000
      9       4.7346      2.00000
     10       5.7896      2.07007
     11       7.3788     -0.00000
     12       7.6409     -0.00000
     13       8.2733     -0.00000
     14       9.1467     -0.00000
     15       9.4579     -0.00000
     16       9.6626     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0059      2.00000
      2      -3.9955      2.00000
      3      -1.5348      2.00000
      4      -0.4468      2.00000
      5       2.1801      2.00000
      6       2.9341      2.00000
      7       3.0841      2.00000
      8       4.2606      2.00000
      9       4.6729      2.00000
     10       5.6095      2.01248
     11       7.4130     -0.00000
     12       7.9183     -0.00000
     13       8.1205     -0.00000
     14       8.6877     -0.00000
     15       9.2471     -0.00000
     16       9.9484     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6501      2.00000
      2      -3.6492      2.00000
      3      -2.3462      2.00000
      4      -0.8015      2.00000
      5       2.0580      2.00000
      6       3.0372      2.00000
      7       3.3360      2.00000
      8       4.5672      2.00000
      9       4.7351      2.00000
     10       5.0316      2.00000
     11       7.1893     -0.00000
     12       7.3379     -0.00000
     13       7.7224     -0.00000
     14       8.7132     -0.00000
     15       9.2032     -0.00000
     16       9.7773     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0684      2.00000
      2      -3.3716      2.00000
      3      -3.0455      2.00000
      4      -1.5049      2.00000
      5       2.2986      2.00000
      6       3.3691      2.00000
      7       3.7850      2.00000
      8       4.0794      2.00000
      9       4.6896      2.00000
     10       4.9592      2.00000
     11       6.5432     -0.00151
     12       6.6253     -0.00018
     13       7.9681     -0.00000
     14       8.4057     -0.00000
     15       8.6151     -0.00000
     16       9.1302     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2849      2.00000
      2      -4.2849      2.00000
      3      -2.3293      2.00000
      4      -2.3293      2.00000
      5       2.9097      2.00000
      6       2.9097      2.00000
      7       4.1877      2.00000
      8       4.1877      2.00000
      9       4.5528      2.00000
     10       4.5528      2.00000
     11       6.4616     -0.00838
     12       6.4616     -0.00838
     13       7.9549     -0.00000
     14       7.9549     -0.00000
     15       8.7334     -0.00000
     16       8.7334     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0349      2.00000
      2      -4.0672      2.00000
      3      -1.6296      2.00000
      4      -0.2960      2.00000
      5       2.0368      2.00000
      6       3.1155      2.00000
      7       3.2280      2.00000
      8       4.4442      2.00000
      9       4.7800      2.00000
     10       5.6760      2.03352
     11       7.0311     -0.00000
     12       7.7645     -0.00000
     13       8.5762     -0.00000
     14       8.5845     -0.00000
     15       9.3094     -0.00000
     16       9.4427     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9162      2.00000
      2      -3.9498      2.00000
      3      -1.8263      2.00000
      4      -0.4253      2.00000
      5       2.0334      2.00000
      6       2.5425      2.00000
      7       3.7573      2.00000
      8       4.0454      2.00000
      9       5.1885      2.00000
     10       5.5443      2.00357
     11       7.1420     -0.00000
     12       7.1981     -0.00000
     13       8.5337     -0.00000
     14       8.8643     -0.00000
     15       9.0806     -0.00000
     16       9.9363     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5637      2.00000
      2      -3.6033      2.00000
      3      -2.4409      2.00000
      4      -0.8204      2.00000
      5       2.1393      2.00000
      6       2.1854      2.00000
      7       3.7520      2.00000
      8       4.4320      2.00000
      9       4.9276      2.00000
     10       5.0506      2.00000
     11       6.7226     -0.00001
     12       7.4425     -0.00000
     13       8.1934     -0.00000
     14       8.4272     -0.00000
     15       9.2459     -0.00000
     16      10.2666     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9898      2.00000
      2      -3.3402      2.00000
      3      -3.0231      2.00000
      4      -1.4989      2.00000
      5       2.2405      2.00000
      6       2.5578      2.00000
      7       3.7566      2.00000
      8       4.1807      2.00000
      9       4.3131      2.00000
     10       4.9234      2.00000
     11       6.5945     -0.00042
     12       7.4637     -0.00000
     13       7.8860     -0.00000
     14       8.2889     -0.00000
     15       9.0305     -0.00000
     16       9.7349     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2237      2.00000
      2      -4.2237      2.00000
      3      -2.3023      2.00000
      4      -2.3023      2.00000
      5       2.7209      2.00000
      6       2.7209      2.00000
      7       3.4643      2.00000
      8       3.4643      2.00000
      9       4.7453      2.00000
     10       4.7453      2.00000
     11       6.7788     -0.00000
     12       6.7788     -0.00000
     13       8.3898     -0.00000
     14       8.3898     -0.00000
     15       9.0042     -0.00000
     16       9.0042     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7803      2.00000
      2      -3.9362      2.00000
      3      -2.4051      2.00000
      4      -0.4603      2.00000
      5       1.8199      2.00000
      6       3.4167      2.00000
      7       3.7725      2.00000
      8       4.8323      2.00000
      9       4.9224      2.00000
     10       5.5526      2.00424
     11       7.0330     -0.00000
     12       7.2452     -0.00000
     13       7.5608     -0.00000
     14       8.7133     -0.00000
     15       9.1425     -0.00000
     16       9.7330     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6644      2.00000
      2      -3.8201      2.00000
      3      -2.4598      2.00000
      4      -0.5687      2.00000
      5       1.9298      2.00000
      6       2.4376      2.00000
      7       3.8990      2.00000
      8       4.6789      2.00000
      9       5.1179      2.00000
     10       5.5312      2.00269
     11       6.6210     -0.00021
     12       7.0783     -0.00000
     13       8.3539     -0.00000
     14       8.8119     -0.00000
     15       9.0976     -0.00000
     16       9.9728     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3222      2.00000
      2      -3.4775      2.00000
      3      -2.7228      2.00000
      4      -0.9231      2.00000
      5       1.6900      2.00000
      6       2.2510      2.00000
      7       3.1807      2.00000
      8       4.1969      2.00000
      9       4.6833      2.00000
     10       5.4984      2.00127
     11       6.8047     -0.00000
     12       7.1454     -0.00000
     13       8.5913     -0.00000
     14       8.7174     -0.00000
     15       9.8437     -0.00000
     16      10.2200     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7730      2.00000
      2      -3.3103      2.00000
      3      -2.9289      2.00000
      4      -1.5071      2.00000
      5       1.5124      2.00000
      6       2.5270      2.00000
      7       3.0188      2.00000
      8       3.3939      2.00000
      9       4.1472      2.00000
     10       4.8492      2.00000
     11       7.1851     -0.00000
     12       7.5936     -0.00000
     13       8.4612     -0.00000
     14       9.2585     -0.00000
     15       9.3859     -0.00000
     16      10.2553     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0647      2.00000
      2      -4.0647      2.00000
      3      -2.2324      2.00000
      4      -2.2324      2.00000
      5       1.9200      2.00000
      6       1.9200      2.00000
      7       3.3936      2.00000
      8       3.3936      2.00000
      9       4.0143      2.00000
     10       4.0143      2.00000
     11       7.7256     -0.00000
     12       7.7256     -0.00000
     13       8.5432     -0.00000
     14       8.5432     -0.00000
     15      10.0027     -0.00000
     16      10.0027     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4160      2.00000
      2      -3.8940      2.00000
      3      -2.9902      2.00000
      4      -0.8700      2.00000
      5       1.9337      2.00000
      6       3.8496      2.00000
      7       4.1592      2.00000
      8       4.6460      2.00000
      9       5.0139      2.00000
     10       6.1906      0.00503
     11       6.3345     -0.05072
     12       6.7812     -0.00000
     13       7.3192     -0.00000
     14       8.3463     -0.00000
     15       8.6138     -0.00000
     16      10.2514     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3051      2.00000
      2      -3.7848      2.00000
      3      -2.9726      2.00000
      4      -0.8989      2.00000
      5       2.0180      2.00000
      6       2.6619      2.00000
      7       3.9840      2.00000
      8       4.3091      2.00000
      9       4.9731      2.00000
     10       5.8130      2.06015
     11       6.6935     -0.00002
     12       7.0474     -0.00000
     13       7.9837     -0.00000
     14       8.5263     -0.00000
     15       9.1531     -0.00000
     16      10.2104     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9812      2.00000
      2      -3.4855      2.00000
      3      -2.9709      2.00000
      4      -1.0732      2.00000
      5       1.5735      2.00000
      6       2.1965      2.00000
      7       3.1272      2.00000
      8       3.5232      2.00000
      9       4.3785      2.00000
     10       5.2393      2.00000
     11       7.0275     -0.00000
     12       7.6595     -0.00000
     13       9.0200     -0.00000
     14       9.2805     -0.00000
     15       9.6432     -0.00000
     16      10.1456     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4776      2.00000
      2      -3.3931      2.00000
      3      -2.7937      2.00000
      4      -1.5236      2.00000
      5       1.0932      2.00000
      6       1.9480      2.00000
      7       2.7977      2.00000
      8       3.1523      2.00000
      9       3.9605      2.00000
     10       4.3177      2.00000
     11       7.1096     -0.00000
     12       8.2160     -0.00000
     13       8.8425     -0.00000
     14       9.5696     -0.00000
     15      10.4376     -0.00000
     16      10.8619     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8797      2.00000
      2      -3.8797      2.00000
      3      -2.1738      2.00000
      4      -2.1738      2.00000
      5       1.3009      2.00000
      6       1.3009      2.00000
      7       3.1171      2.00000
      8       3.1171      2.00000
      9       3.7461      2.00000
     10       3.7461      2.00000
     11       7.5557     -0.00000
     12       7.5557     -0.00000
     13       9.4277     -0.00000
     14       9.4277     -0.00000
     15      10.7762     -0.00000
     16      10.7762     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1899      2.00000
      2      -3.9931      2.00000
      3      -3.1467      2.00000
      4      -1.0858      2.00000
      5       2.0693      2.00000
      6       3.9391      2.00000
      7       4.1140      2.00000
      8       5.0113      2.00000
      9       5.2591      2.00000
     10       5.5041      2.00145
     11       6.4600     -0.00864
     12       6.8069     -0.00000
     13       7.2879     -0.00000
     14       8.0995     -0.00000
     15       8.3649     -0.00000
     16      10.0493     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0825      2.00000
      2      -3.8943      2.00000
      3      -3.0979      2.00000
      4      -1.0860      2.00000
      5       2.1003      2.00000
      6       2.9603      2.00000
      7       3.7679      2.00000
      8       4.0951      2.00000
      9       4.8639      2.00000
     10       6.0633      0.67786
     11       6.8096     -0.00000
     12       7.0163     -0.00000
     13       7.6442     -0.00000
     14       8.8110     -0.00000
     15       8.9845     -0.00000
     16       9.9888     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7722      2.00000
      2      -3.6397      2.00000
      3      -2.9753      2.00000
      4      -1.1762      2.00000
      5       1.6156      2.00000
      6       2.1878      2.00000
      7       2.9316      2.00000
      8       3.5698      2.00000
      9       4.1945      2.00000
     10       4.8688      2.00000
     11       7.1671     -0.00000
     12       8.3401     -0.00000
     13       8.8729     -0.00000
     14       9.1209     -0.00000
     15       9.5732     -0.00000
     16      10.5193     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3039      2.00000
      2      -3.4947      2.00000
      3      -2.7104      2.00000
      4      -1.5456      2.00000
      5       1.0071      2.00000
      6       1.6451      2.00000
      7       2.5952      2.00000
      8       3.3743      2.00000
      9       3.7030      2.00000
     10       4.1416      2.00000
     11       7.0843     -0.00000
     12       8.0794     -0.00000
     13       9.3638     -0.00000
     14       9.9415     -0.00000
     15      10.5287     -0.00000
     16      10.8804     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7941      2.00000
      2      -3.7941      2.00000
      3      -2.1523      2.00000
      4      -2.1523      2.00000
      5       1.0841      2.00000
      6       1.0841      2.00000
      7       2.8746      2.00000
      8       2.8746      2.00000
      9       3.7926      2.00000
     10       3.7926      2.00000
     11       7.3954     -0.00000
     12       7.3954     -0.00000
     13       9.8552     -0.00000
     14       9.8552     -0.00000
     15      11.0548     -0.00000
     16      11.0548     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4348      2.00000
      2      -3.7754      2.00000
      3      -3.1086      2.00000
      4      -0.8695      2.00000
      5       1.9702      2.00000
      6       3.8043      2.00000
      7       4.1133      2.00000
      8       4.6262      2.00000
      9       5.1606      2.00000
     10       6.2815     -0.06987
     11       6.4832     -0.00553
     12       6.6193     -0.00022
     13       7.1472     -0.00000
     14       8.4866     -0.00000
     15       8.6538     -0.00000
     16       9.7653     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3232      2.00000
      2      -3.6684      2.00000
      3      -3.0813      2.00000
      4      -0.9112      2.00000
      5       1.9987      2.00000
      6       2.7593      2.00000
      7       3.9514      2.00000
      8       4.4052      2.00000
      9       4.8537      2.00000
     10       5.7354      2.06004
     11       6.5964     -0.00040
     12       7.3343     -0.00000
     13       8.1704     -0.00000
     14       8.3605     -0.00000
     15       8.9187     -0.00000
     16      10.0731     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9969      2.00000
      2      -3.3847      2.00000
      3      -3.0417      2.00000
      4      -1.1220      2.00000
      5       1.5601      2.00000
      6       2.4195      2.00000
      7       2.9513      2.00000
      8       3.5201      2.00000
      9       4.4199      2.00000
     10       5.1221      2.00000
     11       7.2619     -0.00000
     12       7.5427     -0.00000
     13       8.7018     -0.00000
     14       9.3432     -0.00000
     15       9.6784     -0.00000
     16      10.5874     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4889      2.00000
      2      -3.3884      2.00000
      3      -2.7523      2.00000
      4      -1.5712      2.00000
      5       1.1412      2.00000
      6       1.9372      2.00000
      7       2.7147      2.00000
      8       3.2013      2.00000
      9       4.0146      2.00000
     10       4.2232      2.00000
     11       7.2949     -0.00000
     12       8.0029     -0.00000
     13       8.7634     -0.00000
     14       9.9962     -0.00000
     15      10.3119     -0.00000
     16      10.7092     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8852      2.00000
      2      -3.8852      2.00000
      3      -2.1585      2.00000
      4      -2.1585      2.00000
      5       1.2837      2.00000
      6       1.2837      2.00000
      7       3.1068      2.00000
      8       3.1068      2.00000
      9       3.7455      2.00000
     10       3.7455      2.00000
     11       7.5954     -0.00000
     12       7.5954     -0.00000
     13       9.4899     -0.00000
     14       9.4899     -0.00000
     15      10.6091     -0.00000
     16      10.6091     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7943      2.00000
      2      -3.8577      2.00000
      3      -2.5046      2.00000
      4      -0.4487      2.00000
      5       1.8721      2.00000
      6       3.3855      2.00000
      7       3.6841      2.00000
      8       4.9338      2.00000
      9       5.0289      2.00000
     10       5.5309      2.00268
     11       6.9801     -0.00000
     12       7.3681     -0.00000
     13       7.4937     -0.00000
     14       8.4559     -0.00000
     15       9.2475     -0.00000
     16       9.7767     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6780      2.00000
      2      -3.7435      2.00000
      3      -2.5407      2.00000
      4      -0.5903      2.00000
      5       1.9466      2.00000
      6       2.5141      2.00000
      7       3.9905      2.00000
      8       4.5871      2.00000
      9       4.9356      2.00000
     10       5.6090      2.01236
     11       6.5561     -0.00111
     12       7.3424     -0.00000
     13       8.4244     -0.00000
     14       8.5770     -0.00000
     15       8.9120     -0.00000
     16      10.1349     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3344      2.00000
      2      -3.4083      2.00000
      3      -2.7572      2.00000
      4      -0.9994      2.00000
      5       1.7167      2.00000
      6       2.4109      2.00000
      7       3.1872      2.00000
      8       3.9663      2.00000
      9       4.8404      2.00000
     10       5.2972      2.00000
     11       6.6381     -0.00013
     12       7.7160     -0.00000
     13       8.2365     -0.00000
     14       8.6816     -0.00000
     15       9.9599     -0.00000
     16      10.2785     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7827      2.00000
      2      -3.3190      2.00000
      3      -2.8735      2.00000
      4      -1.5531      2.00000
      5       1.5188      2.00000
      6       2.6647      2.00000
      7       2.9114      2.00000
      8       3.3013      2.00000
      9       4.3089      2.00000
     10       4.6703      2.00000
     11       7.1566     -0.00000
     12       7.7950     -0.00000
     13       8.3787     -0.00000
     14       9.1047     -0.00000
     15       9.4421     -0.00000
     16      10.5445     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0709      2.00000
      2      -4.0709      2.00000
      3      -2.2143      2.00000
      4      -2.2143      2.00000
      5       1.8721      2.00000
      6       1.8721      2.00000
      7       3.4957      2.00000
      8       3.4957      2.00000
      9       3.9191      2.00000
     10       3.9191      2.00000
     11       7.8577     -0.00000
     12       7.8577     -0.00000
     13       8.3667     -0.00000
     14       8.3667     -0.00000
     15      10.1326     -0.00000
     16      10.1326     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0418      2.00000
      2      -4.0342      2.00000
      3      -1.7041      2.00000
      4      -0.2520      2.00000
      5       2.0613      2.00000
      6       3.1007      2.00000
      7       3.1694      2.00000
      8       4.5752      2.00000
      9       4.8287      2.00000
     10       5.5012      2.00136
     11       7.2693     -0.00000
     12       7.8472     -0.00000
     13       8.1947     -0.00000
     14       8.3423     -0.00000
     15       9.6812     -0.00000
     16       9.7278     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9229      2.00000
      2      -3.9179      2.00000
      3      -1.8699      2.00000
      4      -0.4403      2.00000
      5       2.0857      2.00000
      6       2.6041      2.00000
      7       3.6819      2.00000
      8       4.0341      2.00000
      9       5.3157      2.00001
     10       5.3693      2.00004
     11       7.0299     -0.00000
     12       7.5234     -0.00000
     13       8.1635     -0.00000
     14       9.0042     -0.00000
     15       9.2107     -0.00000
     16       9.9786     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5698      2.00000
      2      -3.5760      2.00000
      3      -2.4438      2.00000
      4      -0.8783      2.00000
      5       1.9968      2.00000
      6       2.5315      2.00000
      7       3.7178      2.00000
      8       4.1944      2.00000
      9       4.7975      2.00000
     10       5.2178      2.00000
     11       6.6180     -0.00022
     12       7.7022     -0.00000
     13       8.2521     -0.00000
     14       8.5849     -0.00000
     15       8.8564     -0.00000
     16      10.2396     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9949      2.00000
      2      -3.3495      2.00000
      3      -2.9891      2.00000
      4      -1.5205      2.00000
      5       2.0617      2.00000
      6       2.9837      2.00000
      7       3.4386      2.00000
      8       4.1622      2.00000
      9       4.5048      2.00000
     10       4.7490      2.00000
     11       6.5003     -0.00390
     12       7.5849     -0.00000
     13       8.1840     -0.00000
     14       8.4311     -0.00000
     15       8.4784     -0.00000
     16       9.7778     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2274      2.00000
      2      -4.2274      2.00000
      3      -2.2913      2.00000
      4      -2.2913      2.00000
      5       2.6065      2.00000
      6       2.6065      2.00000
      7       3.6777      2.00000
      8       3.6777      2.00000
      9       4.6013      2.00000
     10       4.6013      2.00000
     11       6.7667     -0.00000
     12       6.7667     -0.00000
     13       8.5111     -0.00000
     14       8.5111     -0.00000
     15       8.8967     -0.00000
     16       8.8967     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9857      2.00000
      2      -4.4646      2.00000
      3      -1.1530      2.00000
      4      -0.1251      2.00000
      5       2.7689      2.00000
      6       3.1612      2.00000
      7       3.2189      2.00000
      8       3.8128      2.00000
      9       4.4306      2.00000
     10       4.9346      2.00000
     11       7.3268     -0.00000
     12       7.6611     -0.00000
     13       8.3995     -0.00000
     14       9.2709     -0.00000
     15       9.6164     -0.00000
     16       9.6842     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8666      2.00000
      2      -4.3457      2.00000
      3      -1.4624      2.00000
      4      -0.3053      2.00000
      5       2.6864      2.00000
      6       3.0149      2.00000
      7       3.3739      2.00000
      8       4.0175      2.00000
      9       4.3530      2.00000
     10       5.1270      2.00000
     11       7.1347     -0.00000
     12       8.0965     -0.00000
     13       8.2225     -0.00000
     14       8.5362     -0.00000
     15       9.4212     -0.00000
     16       9.8623     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5125      2.00000
      2      -3.9939      2.00000
      3      -2.2458      2.00000
      4      -0.8840      2.00000
      5       2.6911      2.00000
      6       3.0992      2.00000
      7       3.6838      2.00000
      8       4.3312      2.00000
      9       4.4141      2.00000
     10       5.4280      2.00021
     11       6.4058     -0.02136
     12       7.2371     -0.00000
     13       7.6173     -0.00000
     14       8.6006     -0.00000
     15       9.0484     -0.00000
     16       9.4855     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9345      2.00000
      2      -3.4655      2.00000
      3      -3.1642      2.00000
      4      -1.7424      2.00000
      5       3.0620      2.00000
      6       3.4977      2.00000
      7       4.1118      2.00000
      8       4.5032      2.00000
      9       4.5772      2.00000
     10       4.9054      2.00000
     11       6.2767     -0.07052
     12       6.4616     -0.00837
     13       6.9688     -0.00000
     14       8.0988     -0.00000
     15       8.3480     -0.00000
     16       8.5212     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1594      2.00000
      2      -4.1594      2.00000
      3      -2.6297      2.00000
      4      -2.6297      2.00000
      5       3.6862      2.00000
      6       3.6862      2.00000
      7       4.2731      2.00000
      8       4.2731      2.00000
      9       4.5495      2.00000
     10       4.5495      2.00000
     11       6.2354     -0.05984
     12       6.2354     -0.05984
     13       7.3158     -0.00000
     14       7.3158     -0.00000
     15       8.0715     -0.00000
     16       8.0715     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8945      2.00000
      2      -4.4086      2.00000
      3      -1.5736      2.00000
      4      -0.1652      2.00000
      5       2.5928      2.00000
      6       3.2706      2.00000
      7       3.4057      2.00000
      8       4.2256      2.00000
      9       4.4881      2.00000
     10       5.1078      2.00000
     11       6.8713     -0.00000
     12       7.8351     -0.00000
     13       8.5482     -0.00000
     14       8.6050     -0.00000
     15       9.1456     -0.00000
     16       9.6135     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7763      2.00000
      2      -4.2901      2.00000
      3      -1.7598      2.00000
      4      -0.3651      2.00000
      5       2.5252      2.00000
      6       2.8007      2.00000
      7       3.6863      2.00000
      8       4.0376      2.00000
      9       4.8588      2.00000
     10       5.3413      2.00002
     11       6.7699     -0.00000
     12       7.2682     -0.00000
     13       8.4660     -0.00000
     14       9.0092     -0.00000
     15       9.0808     -0.00000
     16       9.6813     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4257      2.00000
      2      -3.9394      2.00000
      3      -2.3453      2.00000
      4      -0.9239      2.00000
      5       2.1970      2.00000
      6       3.0568      2.00000
      7       3.4640      2.00000
      8       4.5076      2.00000
      9       4.9073      2.00000
     10       5.3879      2.00006
     11       6.3891     -0.02712
     12       6.6879     -0.00003
     13       8.2554     -0.00000
     14       8.4609     -0.00000
     15       8.8080     -0.00000
     16      10.1108     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8558      2.00000
      2      -3.4110      2.00000
      3      -3.1579      2.00000
      4      -1.7333      2.00000
      5       2.3582      2.00000
      6       3.4176      2.00000
      7       3.7235      2.00000
      8       4.2005      2.00000
      9       4.6832      2.00000
     10       5.0370      2.00000
     11       6.4254     -0.01574
     12       6.6865     -0.00003
     13       7.6436     -0.00000
     14       7.8653     -0.00000
     15       8.4588     -0.00000
     16       9.5825     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0987      2.00000
      2      -4.0987      2.00000
      3      -2.5948      2.00000
      4      -2.5948      2.00000
      5       2.9555      2.00000
      6       2.9555      2.00000
      7       4.1319      2.00000
      8       4.1319      2.00000
      9       4.5659      2.00000
     10       4.5659      2.00000
     11       6.7017     -0.00002
     12       6.7017     -0.00002
     13       7.4389     -0.00000
     14       7.4389     -0.00000
     15       8.7720     -0.00000
     16       8.7720     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6359      2.00000
      2      -4.2505      2.00000
      3      -2.3717      2.00000
      4      -0.5440      2.00000
      5       2.6211      2.00000
      6       3.5754      2.00000
      7       3.9028      2.00000
      8       4.6573      2.00000
      9       4.7305      2.00000
     10       5.6093      2.01242
     11       6.2261     -0.05196
     12       7.2845     -0.00000
     13       7.5615     -0.00000
     14       8.5300     -0.00000
     15       9.1302     -0.00000
     16       9.3519     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5208      2.00000
      2      -4.1332      2.00000
      3      -2.4187      2.00000
      4      -0.6610      2.00000
      5       2.4520      2.00000
      6       2.7756      2.00000
      7       3.7735      2.00000
      8       4.8056      2.00000
      9       5.1662      2.00000
     10       5.6273      2.01674
     11       6.2127     -0.03582
     12       6.5457     -0.00142
     13       8.1858     -0.00000
     14       8.8492     -0.00000
     15       9.0443     -0.00000
     16       9.5912     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1810      2.00000
      2      -3.7871      2.00000
      3      -2.6539      2.00000
      4      -1.0622      2.00000
      5       1.7350      2.00000
      6       2.6860      2.00000
      7       3.4211      2.00000
      8       4.2184      2.00000
      9       5.1048      2.00000
     10       5.4671      2.00059
     11       6.3806     -0.03036
     12       6.7520     -0.00000
     13       8.3488     -0.00000
     14       8.8672     -0.00000
     15       9.3505     -0.00000
     16      10.0062     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6372      2.00000
      2      -3.2689      2.00000
      3      -3.1649      2.00000
      4      -1.7270      2.00000
      5       1.5486      2.00000
      6       2.6954      2.00000
      7       3.0532      2.00000
      8       3.8889      2.00000
      9       4.4629      2.00000
     10       5.1428      2.00000
     11       6.7220     -0.00001
     12       7.3187     -0.00000
     13       8.2361     -0.00000
     14       8.6764     -0.00000
     15       9.2551     -0.00000
     16      10.4637     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9406      2.00000
      2      -3.9406      2.00000
      3      -2.5049      2.00000
      4      -2.5049      2.00000
      5       1.9747      2.00000
      6       1.9747      2.00000
      7       3.4853      2.00000
      8       3.4853      2.00000
      9       4.5924      2.00000
     10       4.5924      2.00000
     11       7.3096     -0.00000
     12       7.3096     -0.00000
     13       8.1652     -0.00000
     14       8.1652     -0.00000
     15      10.0157     -0.00000
     16      10.0157     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2599      2.00000
      2      -4.1070      2.00000
      3      -3.0700      2.00000
      4      -1.0584      2.00000
      5       2.8768      2.00000
      6       4.0225      2.00000
      7       4.5471      2.00000
      8       4.8105      2.00000
      9       4.8973      2.00000
     10       5.7320      2.05862
     11       6.3006     -0.06489
     12       6.4293     -0.01476
     13       6.7021     -0.00002
     14       8.0897     -0.00000
     15       8.5073     -0.00000
     16       9.2270     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1502      2.00000
      2      -3.9915      2.00000
      3      -3.0491      2.00000
      4      -1.0837      2.00000
      5       2.6950      2.00000
      6       2.8721      2.00000
      7       4.0665      2.00000
      8       4.6601      2.00000
      9       5.2869      2.00000
     10       5.6849      2.03729
     11       5.9114      1.80759
     12       6.5657     -0.00088
     13       7.8123     -0.00000
     14       8.3208     -0.00000
     15       9.0868     -0.00000
     16       9.5068     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8303      2.00000
      2      -3.6531      2.00000
      3      -3.0521      2.00000
      4      -1.2576      2.00000
      5       1.6666      2.00000
      6       2.3255      2.00000
      7       3.3627      2.00000
      8       3.8801      2.00000
      9       4.8595      2.00000
     10       5.3136      2.00001
     11       6.1970     -0.00883
     12       7.5529     -0.00000
     13       8.8364     -0.00000
     14       9.2884     -0.00000
     15       9.4926     -0.00000
     16       9.7967     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3357      2.00000
      2      -3.2914      2.00000
      3      -3.0808      2.00000
      4      -1.7336      2.00000
      5       1.1361      2.00000
      6       1.9374      2.00000
      7       2.4793      2.00000
      8       3.6519      2.00000
      9       4.3185      2.00000
     10       5.1325      2.00000
     11       6.7572     -0.00000
     12       8.1255     -0.00000
     13       8.5911     -0.00000
     14       9.2269     -0.00000
     15      10.1492     -0.00000
     16      10.5473     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7562      2.00000
      2      -3.7562      2.00000
      3      -2.4184      2.00000
      4      -2.4184      2.00000
      5       1.3076      2.00000
      6       1.3076      2.00000
      7       2.8145      2.00000
      8       2.8145      2.00000
      9       4.7503      2.00000
     10       4.7503      2.00000
     11       7.4810     -0.00000
     12       7.4810     -0.00000
     13       8.8871     -0.00000
     14       8.8871     -0.00000
     15      10.6326     -0.00000
     16      10.6326     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0165      2.00000
      2      -4.1029      2.00000
      3      -3.3470      2.00000
      4      -1.2957      2.00000
      5       3.0438      2.00000
      6       4.3127      2.00000
      7       4.7916      2.00000
      8       4.8456      2.00000
      9       5.2094      2.00000
     10       5.3860      2.00006
     11       5.8666      1.97441
     12       6.3196     -0.05742
     13       6.9809     -0.00000
     14       7.5746     -0.00000
     15       8.2351     -0.00000
     16       9.0019     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9109      2.00000
      2      -3.9917      2.00000
      3      -3.3010      2.00000
      4      -1.2917      2.00000
      5       2.7763      2.00000
      6       3.1458      2.00000
      7       4.0717      2.00000
      8       4.4967      2.00000
      9       5.0086      2.00000
     10       5.7849      2.07068
     11       5.9428      1.63112
     12       6.9413     -0.00000
     13       7.2319     -0.00000
     14       8.5595     -0.00000
     15       9.0052     -0.00000
     16       9.1521     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6067      2.00000
      2      -3.6772      2.00000
      3      -3.2028      2.00000
      4      -1.3733      2.00000
      5       1.7644      2.00000
      6       2.2017      2.00000
      7       3.0559      2.00000
      8       4.1669      2.00000
      9       4.5800      2.00000
     10       5.0431      2.00000
     11       6.2652     -0.07078
     12       8.2334     -0.00000
     13       8.4966     -0.00000
     14       9.2103     -0.00000
     15       9.7232     -0.00000
     16      10.0925     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1528      2.00000
      2      -3.4042      2.00000
      3      -2.9932      2.00000
      4      -1.7472      2.00000
      5       1.0627      2.00000
      6       1.6130      2.00000
      7       2.2826      2.00000
      8       3.4035      2.00000
      9       4.4618      2.00000
     10       5.0473      2.00000
     11       6.8053     -0.00000
     12       8.1432     -0.00000
     13       8.9826     -0.00000
     14       9.5634     -0.00000
     15      10.0121     -0.00000
     16      10.6050     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6704      2.00000
      2      -3.6704      2.00000
      3      -2.3832      2.00000
      4      -2.3832      2.00000
      5       1.0735      2.00000
      6       1.0735      2.00000
      7       2.5489      2.00000
      8       2.5489      2.00000
      9       4.8299      2.00000
     10       4.8299      2.00000
     11       7.4758     -0.00000
     12       7.4758     -0.00000
     13       9.2323     -0.00000
     14       9.2323     -0.00000
     15      10.4479     -0.00000
     16      10.4479     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2776      2.00000
      2      -4.0390      2.00000
      3      -3.1310      2.00000
      4      -1.0570      2.00000
      5       2.9082      2.00000
      6       3.9756      2.00000
      7       4.4966      2.00000
      8       4.9128      2.00000
      9       4.9151      2.00000
     10       5.6782      2.03443
     11       6.2415     -0.06373
     12       6.6088     -0.00029
     13       6.6728     -0.00005
     14       8.0498     -0.00000
     15       8.5311     -0.00000
     16       9.0703     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1670      2.00000
      2      -3.9250      2.00000
      3      -3.1050      2.00000
      4      -1.0882      2.00000
      5       2.5212      2.00000
      6       3.1641      2.00000
      7       4.0736      2.00000
      8       4.6692      2.00000
      9       4.9654      2.00000
     10       5.6927      2.04078
     11       6.0271      0.97772
     12       6.6987     -0.00002
     13       7.9530     -0.00000
     14       8.2330     -0.00000
     15       8.9016     -0.00000
     16       9.4563     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8447      2.00000
      2      -3.5914      2.00000
      3      -3.0922      2.00000
      4      -1.2801      2.00000
      5       1.6343      2.00000
      6       2.4589      2.00000
      7       3.2638      2.00000
      8       3.9644      2.00000
      9       4.8541      2.00000
     10       5.0847      2.00000
     11       6.3787     -0.03111
     12       7.6230     -0.00000
     13       8.7554     -0.00000
     14       9.0302     -0.00000
     15       9.4220     -0.00000
     16      10.2016     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3456      2.00000
      2      -3.2872      2.00000
      3      -3.0563      2.00000
      4      -1.7574      2.00000
      5       1.1558      2.00000
      6       1.9491      2.00000
      7       2.4349      2.00000
      8       3.6574      2.00000
      9       4.3583      2.00000
     10       5.0549      2.00000
     11       6.8685     -0.00000
     12       7.8015     -0.00000
     13       8.9950     -0.00000
     14       9.3704     -0.00000
     15       9.9914     -0.00000
     16      10.3155     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7607      2.00000
      2      -3.7607      2.00000
      3      -2.4085      2.00000
      4      -2.4085      2.00000
      5       1.3006      2.00000
      6       1.3006      2.00000
      7       2.8012      2.00000
      8       2.8012      2.00000
      9       4.7680      2.00000
     10       4.7680      2.00000
     11       7.3816     -0.00000
     12       7.3816     -0.00000
     13       9.2970     -0.00000
     14       9.2970     -0.00000
     15      10.1178     -0.00000
     16      10.1178     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6482      2.00000
      2      -4.2090      2.00000
      3      -2.4195      2.00000
      4      -0.5393      2.00000
      5       2.6770      2.00000
      6       3.5463      2.00000
      7       3.8008      2.00000
      8       4.7261      2.00000
      9       4.9633      2.00000
     10       5.2980      2.00000
     11       6.3841     -0.02900
     12       7.4540     -0.00000
     13       7.4651     -0.00000
     14       8.2633     -0.00000
     15       9.1874     -0.00000
     16       9.4314     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5327      2.00000
      2      -4.0932      2.00000
      3      -2.4564      2.00000
      4      -0.6714      2.00000
      5       2.3442      2.00000
      6       3.0046      2.00000
      7       3.8587      2.00000
      8       4.5388      2.00000
      9       5.1282      2.00000
     10       5.5400      2.00326
     11       6.4570     -0.00913
     12       6.5794     -0.00062
     13       8.2969     -0.00000
     14       8.7234     -0.00000
     15       8.8184     -0.00000
     16       9.6735     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1916      2.00000
      2      -3.7523      2.00000
      3      -2.6660      2.00000
      4      -1.0993      2.00000
      5       1.7352      2.00000
      6       2.7453      2.00000
      7       3.6052      2.00000
      8       4.0581      2.00000
      9       5.0870      2.00000
     10       5.1935      2.00000
     11       6.3319     -0.05190
     12       7.2081     -0.00000
     13       8.2806     -0.00000
     14       8.5932     -0.00000
     15       9.6697     -0.00000
     16       9.8314     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6453      2.00000
      2      -3.2807      2.00000
      3      -3.1254      2.00000
      4      -1.7492      2.00000
      5       1.5530      2.00000
      6       2.7038      2.00000
      7       3.0308      2.00000
      8       3.9238      2.00000
      9       4.4927      2.00000
     10       5.0540      2.00000
     11       6.5367     -0.00175
     12       7.5441     -0.00000
     13       8.1866     -0.00000
     14       8.9292     -0.00000
     15       9.2259     -0.00000
     16      10.1670     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9456      2.00000
      2      -3.9456      2.00000
      3      -2.4935      2.00000
      4      -2.4935      2.00000
      5       1.9567      2.00000
      6       1.9567      2.00000
      7       3.4696      2.00000
      8       3.4696      2.00000
      9       4.6392      2.00000
     10       4.6392      2.00000
     11       7.0908     -0.00000
     12       7.0908     -0.00000
     13       8.5078     -0.00000
     14       8.5078     -0.00000
     15       9.8561     -0.00000
     16       9.8561     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.9004      2.00000
      2      -4.3905      2.00000
      3      -1.6092      2.00000
      4      -0.1480      2.00000
      5       2.6336      2.00000
      6       3.2572      2.00000
      7       3.3222      2.00000
      8       4.4062      2.00000
      9       4.5194      2.00000
     10       4.9243      2.00000
     11       6.9780     -0.00000
     12       8.0070     -0.00000
     13       8.1423     -0.00000
     14       8.4766     -0.00000
     15       9.6036     -0.00000
     16       9.7422     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7821      2.00000
      2      -4.2725      2.00000
      3      -1.7801      2.00000
      4      -0.3760      2.00000
      5       2.4585      2.00000
      6       3.0329      2.00000
      7       3.7295      2.00000
      8       3.8063      2.00000
      9       4.9068      2.00000
     10       5.2877      2.00000
     11       6.8053     -0.00000
     12       7.3362     -0.00000
     13       8.2790     -0.00000
     14       9.1135     -0.00000
     15       9.1811     -0.00000
     16       9.7252     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4309      2.00000
      2      -3.9242      2.00000
      3      -2.3450      2.00000
      4      -0.9525      2.00000
      5       2.1625      2.00000
      6       3.2658      2.00000
      7       3.5629      2.00000
      8       4.1776      2.00000
      9       4.9320      2.00000
     10       5.2269      2.00000
     11       6.5069     -0.00340
     12       6.8188     -0.00000
     13       8.3745     -0.00000
     14       8.4762     -0.00000
     15       8.6764     -0.00000
     16      10.0089     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8600      2.00000
      2      -3.4107      2.00000
      3      -3.1438      2.00000
      4      -1.7432      2.00000
      5       2.3002      2.00000
      6       3.6209      2.00000
      7       3.8291      2.00000
      8       3.9911      2.00000
      9       4.6620      2.00000
     10       4.9629      2.00000
     11       6.1629      0.08555
     12       7.0149     -0.00000
     13       7.5400     -0.00000
     14       8.1683     -0.00000
     15       8.3114     -0.00000
     16       9.4921     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1017      2.00000
      2      -4.1017      2.00000
      3      -2.5879      2.00000
      4      -2.5879      2.00000
      5       2.9064      2.00000
      6       2.9064      2.00000
      7       4.2020      2.00000
      8       4.2020      2.00000
      9       4.6027      2.00000
     10       4.6027      2.00000
     11       6.3883     -0.02741
     12       6.3883     -0.02741
     13       7.8164     -0.00000
     14       7.8164     -0.00000
     15       8.6485     -0.00000
     16       8.6485     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.967 -67.644   0.034  -0.018  -0.000   0.054  -0.029  -0.000
-67.644 116.917  -0.055   0.030   0.000  -0.089   0.048   0.000
  0.034  -0.055   9.220   0.001  -0.000  14.683   0.002  -0.000
 -0.018   0.030   0.001   9.222  -0.000   0.002  14.687  -0.000
 -0.000   0.000  -0.000  -0.000   9.221  -0.000  -0.000  14.686
  0.054  -0.089  14.683   0.002  -0.000  23.394   0.004  -0.000
 -0.029   0.048   0.002  14.687  -0.000   0.004  23.401  -0.000
 -0.000   0.000  -0.000  -0.000  14.686  -0.000  -0.000  23.398
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.003   0.005   0.000  -0.005   0.008   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.112   0.064   0.000   0.017  -0.012   0.000  -0.000   0.002  -0.001   0.000   0.002
  0.009   0.006   0.052  -0.029   0.000  -0.013   0.008   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.112   0.052   2.704  -0.019   0.000  -0.671  -0.013   0.000   0.000  -0.000  -0.045   0.000  -0.013
  0.064  -0.029  -0.019   2.512   0.000  -0.013  -0.625   0.000   0.000   0.054  -0.113   0.000   0.006
  0.000  -0.000   0.000   0.000   2.722   0.000   0.000  -0.699   0.122   0.000   0.000   0.013   0.000
  0.017  -0.013  -0.671  -0.013  -0.000   0.198   0.008   0.000   0.000   0.001   0.010   0.000   0.004
 -0.012   0.008  -0.013  -0.625   0.000   0.008   0.183   0.000   0.000  -0.013   0.028   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.699   0.000  -0.000   0.209  -0.030   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.122  -0.000   0.000  -0.030   0.018   0.000  -0.000   0.003   0.000
  0.002   0.000  -0.000   0.054  -0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.000  -0.045  -0.113   0.000   0.010   0.028   0.000  -0.000  -0.003   0.015   0.000  -0.001
  0.000  -0.000   0.000   0.000   0.013   0.000   0.000  -0.001   0.003   0.000   0.000   0.007   0.000
  0.002   0.000  -0.013   0.006  -0.000   0.004  -0.001  -0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.19240    -7.19240    -7.19240
  Ewald    -177.01412  -199.91175  -239.57580    -0.00000    -2.94615    -0.00000
  Hartree    28.45068    19.17683    -5.26404    -0.00000    -2.25887    -0.00000
  E(xc)     -79.89246   -79.94579   -79.98231    -0.00000    -0.04218    -0.00000
  Local    -159.81191  -129.58959   -65.60261     0.00000     4.51760    -0.00000
  n-local   331.69866   331.94651   331.30153     0.34687     0.59090    -0.46065
  augment   -68.53953   -68.79850   -68.76866     0.00000    -0.16154    -0.00000
  Kinetic   132.76939   134.31742   134.82315     0.74626     0.23593    -0.23595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46832     0.00275    -0.26113     0.00000    -0.06430     0.00000
  in kB       5.65934     0.03326    -3.15561     0.00000    -0.77706     0.00000
  external pressure =        0.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.58
      direct lattice vectors                 reciprocal lattice vectors
     4.287953230  0.000000000  0.000000000     0.233211499  0.000000000  0.000000000
     0.000000000  4.658623873 -0.523692432     0.000000000  0.212455980 -0.019567778
     0.000000000  0.605038233  6.569166297     0.000000000  0.016936942  0.150666380

  length of vectors
     4.287953230  4.687966526  6.596970297     0.233211499  0.213355201  0.151615362


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.434E-13 0.915E+01 -.260E+02   -.105E-14 -.138E+02 0.285E+02   0.000E+00 0.468E+01 -.244E+01   -.109E-16 0.647E-03 0.413E-03
   -.326E-13 -.113E+02 -.318E+02   0.110E-14 0.154E+02 0.361E+02   0.000E+00 -.413E+01 -.426E+01   0.225E-15 -.417E-03 0.109E-02
   -.491E-13 0.113E+02 0.318E+02   -.335E-14 -.154E+02 -.361E+02   0.000E+00 0.413E+01 0.426E+01   -.513E-15 0.417E-03 -.109E-02
   -.223E-13 -.915E+01 0.260E+02   0.332E-14 0.138E+02 -.285E+02   0.000E+00 -.468E+01 0.244E+01   -.388E-15 -.647E-03 -.413E-03
 -----------------------------------------------------------------------------------------------
   -.147E-12 0.150E-05 0.207E-04   0.311E-16 -.355E-14 -.355E-14   0.000E+00 0.266E-14 0.444E-15   -.686E-15 -.618E-09 -.480E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.21596      3.65544      3.97840         0.000000      0.048768      0.068185
      1.07199      0.94256      4.94759         0.000000      0.053007      0.076728
      3.21596      4.32110      1.09789         0.000000     -0.053007     -0.076728
      1.07199      1.60822      2.06708         0.000000     -0.048768     -0.068185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.14897197 eV

  energy  without entropy=      -16.15346726  energy(sigma->0) =      -16.15047040
 
 d Force = 0.2125477E-02[ 0.190E-02, 0.235E-02]  d Energy = 0.3954820E-02-0.183E-02
 d Force = 0.2725025E+00[ 0.271E+00, 0.274E+00]  d Ewald  = 0.6379626E+00-0.365E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003955  1 .order   -0.003935   -0.004673   -0.003198
  (g-gl).g = 0.638E-02      g.g   = 0.900E-02  gl.gl    = 0.130E-01
 g(Force)  = 0.128E-02   g(Stress)= 0.772E-02 ortho     = 0.137E-03
 gamma     =   0.49172
 trial     =   0.51531
 opt step  =   1.63182  (harmonic =   1.63182) maximal distance =0.02661785
 next E    =   -16.152417   (d E  =  -0.00740)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.6042: real time    4.6800


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0114
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8528: real time    0.8586
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8678: real time    0.8820

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.6406769E-02  (-0.6581112E-01)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.1997028 magnetization 

 Broyden mixing:
  rms(total) = 0.27630E-01    rms(broyden)= 0.27627E-01
  rms(prec ) = 0.62116E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20896120
  Ewald energy   TEWEN  =      -617.84414687
  -Hartree energ DENC   =       -41.71341724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96200506
  PAW double counting   =      1140.91255210     -925.28992491
  entropy T*S    EENTRO =         0.00378849
  eigenvalues    EBANDS =        19.14395239
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15537874 eV

  energy without entropy =      -16.15916723  energy(sigma->0) =      -16.15664157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0102
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9586: real time    0.9616
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9834

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.1407591E-02  (-0.2462402E-02)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2003197 magnetization 

 Broyden mixing:
  rms(total) = 0.16033E-01    rms(broyden)= 0.16033E-01
  rms(prec ) = 0.34967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  1.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20896120
  Ewald energy   TEWEN  =      -617.84414687
  -Hartree energ DENC   =       -41.59500409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95816339
  PAW double counting   =      1139.79057561     -924.16630569
  entropy T*S    EENTRO =         0.00368571
  eigenvalues    EBANDS =        19.02156524
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15397115 eV

  energy without entropy =      -16.15765685  energy(sigma->0) =      -16.15519971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0100: real time    0.0103
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9477: real time    0.9504
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9693: real time    0.9724

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1484602E-02  (-0.3052970E-03)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2017239 magnetization 

 Broyden mixing:
  rms(total) = 0.46268E-02    rms(broyden)= 0.46268E-02
  rms(prec ) = 0.93039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6457
  1.0698  2.2216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20896120
  Ewald energy   TEWEN  =      -617.84414687
  -Hartree energ DENC   =       -41.49168902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95222544
  PAW double counting   =      1141.49587994     -925.87076115
  entropy T*S    EENTRO =         0.00358551
  eigenvalues    EBANDS =        18.91304814
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15248654 eV

  energy without entropy =      -16.15607205  energy(sigma->0) =      -16.15368171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0134
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9321: real time    0.9346
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9458: real time    0.9596

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.4976288E-04  (-0.4110892E-04)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2021849 magnetization 

 Broyden mixing:
  rms(total) = 0.23595E-02    rms(broyden)= 0.23595E-02
  rms(prec ) = 0.35766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4581
  2.2934  1.0404  1.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20896120
  Ewald energy   TEWEN  =      -617.84414687
  -Hartree energ DENC   =       -41.47832427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95072850
  PAW double counting   =      1141.71163753     -926.08736030
  entropy T*S    EENTRO =         0.00357531
  eigenvalues    EBANDS =        18.89908795
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15243678 eV

  energy without entropy =      -16.15601209  energy(sigma->0) =      -16.15362855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9324: real time    0.9361
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.9371: real time    0.9507

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.2704827E-06  (-0.4000962E-05)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2021849 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20896120
  Ewald energy   TEWEN  =      -617.84414687
  -Hartree energ DENC   =       -41.47119170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.95028400
  PAW double counting   =      1141.21540780     -925.59182043
  entropy T*S    EENTRO =         0.00357039
  eigenvalues    EBANDS =        18.89220540
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15243705 eV

  energy without entropy =      -16.15600744  energy(sigma->0) =      -16.15362718


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8492       2 -86.8818       3 -86.8818       4 -86.8492
 
 
 
 E-fermi :   6.0664     XC(G=0):  -9.0921     alpha+bet :-10.8253


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1749      2.00000
      2      -3.7903      2.00000
      3      -1.2951      2.00000
      4      -0.5869      2.00000
      5       2.0340      2.00000
      6       2.9598      2.00000
      7       3.2120      2.00000
      8       4.1814      2.00000
      9       5.0059      2.00000
     10       5.4343      2.00007
     11       7.8663     -0.00000
     12       7.8892     -0.00000
     13       8.9001     -0.00000
     14       9.0075     -0.00000
     15       9.2879     -0.00000
     16       9.3231     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      2.00000
      2      -3.6747      2.00000
      3      -1.6186      2.00000
      4      -0.6008      2.00000
      5       1.9685      2.00000
      6       2.8895      2.00000
      7       3.1572      2.00000
      8       4.4346      2.00000
      9       4.9301      2.00000
     10       5.1981      2.00000
     11       7.7958     -0.00000
     12       8.0289     -0.00000
     13       8.6189     -0.00000
     14       8.8964     -0.00000
     15       9.0956     -0.00000
     16       9.7451     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7015      2.00000
      2      -3.3354      2.00000
      3      -2.4213      2.00000
      4      -0.7736      2.00000
      5       1.7964      2.00000
      6       2.9945      2.00000
      7       3.2923      2.00000
      8       4.3268      2.00000
      9       4.9199      2.00000
     10       4.9962      2.00000
     11       7.1868     -0.00000
     12       7.3177     -0.00000
     13       8.5903     -0.00000
     14       8.9962     -0.00000
     15       9.2762     -0.00000
     16       9.7311     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1225      2.00000
      2      -3.4170      2.00000
      3      -2.7660      2.00000
      4      -1.3118      2.00000
      5       1.9315      2.00000
      6       3.2180      2.00000
      7       3.6295      2.00000
      8       3.7671      2.00000
      9       4.7694      2.00000
     10       5.0355      2.00000
     11       6.6832     -0.00012
     12       6.7068     -0.00006
     13       8.5469     -0.00000
     14       8.6622     -0.00000
     15       9.1426     -0.00000
     16       9.1638     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3426      2.00000
      2      -4.3426      2.00000
      3      -2.0617      2.00000
      4      -2.0617      2.00000
      5       2.5046      2.00000
      6       2.5046      2.00000
      7       4.1046      2.00000
      8       4.1046      2.00000
      9       4.5115      2.00000
     10       4.5115      2.00000
     11       6.6842     -0.00011
     12       6.6842     -0.00011
     13       8.2128     -0.00000
     14       8.2128     -0.00000
     15       9.2207     -0.00000
     16       9.2207     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0896      2.00000
      2      -3.7333      2.00000
      3      -1.7553      2.00000
      4      -0.4242      2.00000
      5       1.8549      2.00000
      6       3.0596      2.00000
      7       3.2636      2.00000
      8       4.6700      2.00000
      9       5.0694      2.00000
     10       5.1595      2.00000
     11       7.8192     -0.00000
     12       7.9218     -0.00000
     13       8.3582     -0.00000
     14       8.9383     -0.00000
     15       9.3087     -0.00000
     16       9.4510     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9714      2.00000
      2      -3.6182      2.00000
      3      -1.9321      2.00000
      4      -0.5295      2.00000
      5       1.8171      2.00000
      6       2.6088      2.00000
      7       3.7232      2.00000
      8       4.2460      2.00000
      9       4.9801      2.00000
     10       5.4571      2.00014
     11       7.0604     -0.00000
     12       7.9313     -0.00000
     13       8.8893     -0.00000
     14       9.0970     -0.00000
     15       9.1107     -0.00000
     16       9.7217     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6201      2.00000
      2      -3.2800      2.00000
      3      -2.5193      2.00000
      4      -0.8056      2.00000
      5       1.8318      2.00000
      6       2.2743      2.00000
      7       3.8782      2.00000
      8       4.3358      2.00000
      9       4.4506      2.00000
     10       5.1433      2.00000
     11       6.7821     -0.00001
     12       7.8328     -0.00000
     13       8.5565     -0.00000
     14       8.8325     -0.00000
     15       9.2740     -0.00000
     16      10.1927     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0483      2.00000
      2      -3.3979      2.00000
      3      -2.7268      2.00000
      4      -1.3230      2.00000
      5       1.9429      2.00000
      6       2.5342      2.00000
      7       3.3105      2.00000
      8       4.1349      2.00000
      9       4.4533      2.00000
     10       4.8208      2.00000
     11       6.7696     -0.00001
     12       7.4577     -0.00000
     13       8.3144     -0.00000
     14       8.5822     -0.00000
     15       9.2013     -0.00000
     16       9.9588     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2851      2.00000
      2      -4.2851      2.00000
      3      -2.0362      2.00000
      4      -2.0362      2.00000
      5       2.4335      2.00000
      6       2.4335      2.00000
      7       3.2867      2.00000
      8       3.2867      2.00000
      9       4.8315      2.00000
     10       4.8315      2.00000
     11       6.8381     -0.00000
     12       6.8381     -0.00000
     13       8.6573     -0.00000
     14       8.6573     -0.00000
     15       9.2661     -0.00000
     16       9.2661     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8446      2.00000
      2      -3.6088      2.00000
      3      -2.5046      2.00000
      4      -0.4334      2.00000
      5       1.5508      2.00000
      6       3.3467      2.00000
      7       3.7605      2.00000
      8       4.4190      2.00000
      9       5.2144      2.00000
     10       5.6709      2.01716
     11       7.2099     -0.00000
     12       7.4254     -0.00000
     13       8.0209     -0.00000
     14       8.9371     -0.00000
     15       9.1995     -0.00000
     16       9.8128     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7291      2.00000
      2      -3.4956      2.00000
      3      -2.5519      2.00000
      4      -0.5432      2.00000
      5       1.6424      2.00000
      6       2.4616      2.00000
      7       4.0756      2.00000
      8       4.5257      2.00000
      9       4.7322      2.00000
     10       5.5874      2.00365
     11       6.6868     -0.00010
     12       7.8487     -0.00000
     13       8.5097     -0.00000
     14       8.8460     -0.00000
     15       9.3427     -0.00000
     16      10.0008     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3876      2.00000
      2      -3.1661      2.00000
      3      -2.7950      2.00000
      4      -0.8717      2.00000
      5       1.7914      2.00000
      6       1.9072      2.00000
      7       3.3532      2.00000
      8       4.0749      2.00000
      9       4.3539      2.00000
     10       5.4157      2.00004
     11       6.9336     -0.00000
     12       7.3763     -0.00000
     13       8.7352     -0.00000
     14       9.2320     -0.00000
     15       9.9565     -0.00000
     16      10.3381     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8396      2.00000
      2      -3.3817      2.00000
      3      -2.6305      2.00000
      4      -1.3546      2.00000
      5       1.5671      2.00000
      6       2.3123      2.00000
      7       2.7525      2.00000
      8       3.5402      2.00000
      9       3.8235      2.00000
     10       4.9453      2.00000
     11       7.1523     -0.00000
     12       7.5890     -0.00000
     13       8.5746     -0.00000
     14       9.3652     -0.00000
     15       9.7485     -0.00000
     16      10.7527     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1327      2.00000
      2      -4.1327      2.00000
      3      -1.9835      2.00000
      4      -1.9835      2.00000
      5       1.8994      2.00000
      6       1.8994      2.00000
      7       3.0013      2.00000
      8       3.0013      2.00000
      9       4.1706      2.00000
     10       4.1706      2.00000
     11       7.6454     -0.00000
     12       7.6454     -0.00000
     13       8.5746     -0.00000
     14       8.5746     -0.00000
     15      10.4688     -0.00000
     16      10.4688     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4945      2.00000
      2      -3.6965      2.00000
      3      -2.9375      2.00000
      4      -0.7121      2.00000
      5       1.5423      2.00000
      6       3.7609      2.00000
      7       3.7739      2.00000
      8       4.4891      2.00000
      9       5.2525      2.00000
     10       6.2801     -0.06171
     11       6.6092     -0.00085
     12       6.7543     -0.00001
     13       8.0651     -0.00000
     14       8.6697     -0.00000
     15       8.7375     -0.00000
     16      10.2243     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3836      2.00000
      2      -3.6027      2.00000
      3      -2.9082      2.00000
      4      -0.7518      2.00000
      5       1.6507      2.00000
      6       2.6470      2.00000
      7       3.7446      2.00000
      8       4.2384      2.00000
      9       4.9965      2.00000
     10       5.7653      2.05480
     11       6.8379     -0.00000
     12       7.7972     -0.00000
     13       7.9604     -0.00000
     14       8.6460     -0.00000
     15       9.4476     -0.00000
     16      10.2066     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0597      2.00000
      2      -3.3916      2.00000
      3      -2.8327      2.00000
      4      -0.9463      2.00000
      5       1.6239      2.00000
      6       1.9705      2.00000
      7       2.9771      2.00000
      8       3.7230      2.00000
      9       3.9065      2.00000
     10       5.3943      2.00002
     11       7.1427     -0.00000
     12       7.6862     -0.00000
     13       8.8870     -0.00000
     14       9.7009     -0.00000
     15       9.7914     -0.00000
     16      10.6813     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5552      2.00000
      2      -3.4588      2.00000
      3      -2.5288      2.00000
      4      -1.3708      2.00000
      5       1.1762      2.00000
      6       1.9854      2.00000
      7       2.5990      2.00000
      8       3.1166      2.00000
      9       3.6687      2.00000
     10       4.3362      2.00000
     11       6.9291     -0.00000
     12       8.0048     -0.00000
     13       8.9278     -0.00000
     14      10.4968     -0.00000
     15      10.7488     -0.00000
     16      11.0202     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9546      2.00000
      2      -3.9546      2.00000
      3      -1.9546      2.00000
      4      -1.9546      2.00000
      5       1.3520      2.00000
      6       1.3520      2.00000
      7       3.0991      2.00000
      8       3.0991      2.00000
      9       3.5179      2.00000
     10       3.5179      2.00000
     11       7.2796     -0.00000
     12       7.2796     -0.00000
     13       9.9059     -0.00000
     14       9.9059     -0.00000
     15      11.1540     -0.00000
     16      11.1540     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2711      2.00000
      2      -3.9425      2.00000
      3      -2.9369      2.00000
      4      -0.8880      2.00000
      5       1.6255      2.00000
      6       3.4849      2.00000
      7       4.0347      2.00000
      8       5.1210      2.00000
      9       5.1829      2.00000
     10       5.4996      2.00046
     11       6.5841     -0.00155
     12       7.2271     -0.00000
     13       7.8631     -0.00000
     14       8.4547     -0.00000
     15       8.4994     -0.00000
     16      10.3735     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1639      2.00000
      2      -3.8546      2.00000
      3      -2.8863      2.00000
      4      -0.8929      2.00000
      5       1.7211      2.00000
      6       2.8565      2.00000
      7       3.5424      2.00000
      8       3.8898      2.00000
      9       5.0633      2.00000
     10       6.1801      0.18952
     11       6.8680     -0.00000
     12       7.3537     -0.00000
     13       7.8543     -0.00000
     14       8.9283     -0.00000
     15       9.3802     -0.00000
     16      10.1383     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8539      2.00000
      2      -3.6422      2.00000
      3      -2.7527      2.00000
      4      -0.9927      2.00000
      5       1.6515      2.00000
      6       1.9580      2.00000
      7       2.7718      2.00000
      8       3.6363      2.00000
      9       3.8179      2.00000
     10       5.1223      2.00000
     11       7.1744     -0.00000
     12       8.5920     -0.00000
     13       8.6499     -0.00000
     14       9.0812     -0.00000
     15      10.1852     -0.00000
     16      10.8527     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3848      2.00000
      2      -3.5555      2.00000
      3      -2.4827      2.00000
      4      -1.3629      2.00000
      5       1.0506      2.00000
      6       1.7268      2.00000
      7       2.6109      2.00000
      8       3.1482      2.00000
      9       3.5836      2.00000
     10       4.0011      2.00000
     11       6.8191     -0.00000
     12       7.8095     -0.00000
     13      10.0327     -0.00000
     14      10.2759     -0.00000
     15      10.9342     -0.00000
     16      11.2952     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8703      2.00000
      2      -3.8703      2.00000
      3      -1.9552      2.00000
      4      -1.9552      2.00000
      5       1.1630      2.00000
      6       1.1630      2.00000
      7       3.1460      2.00000
      8       3.1460      2.00000
      9       3.2828      2.00000
     10       3.2828      2.00000
     11       7.0673     -0.00000
     12       7.0673     -0.00000
     13      10.8487     -0.00000
     14      10.8487     -0.00000
     15      11.1221     -0.00000
     16      11.1221     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.1009      2.00000
      2      -4.0356      2.00000
      3      -1.2659      2.00000
      4      -0.3604      2.00000
      5       2.2782      2.00000
      6       3.0399      2.00000
      7       3.0470      2.00000
      8       4.0558      2.00000
      9       4.8135      2.00000
     10       5.7804      2.06124
     11       7.4844     -0.00000
     12       7.6451     -0.00000
     13       8.2916     -0.00000
     14       9.1231     -0.00000
     15       9.4080     -0.00000
     16       9.7253     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9820      2.00000
      2      -3.9189      2.00000
      3      -1.5774      2.00000
      4      -0.4353      2.00000
      5       2.2003      2.00000
      6       2.9447      2.00000
      7       3.0806      2.00000
      8       4.3004      2.00000
      9       4.7291      2.00000
     10       5.5993      2.00468
     11       7.5251     -0.00000
     12       7.9166     -0.00000
     13       8.1106     -0.00000
     14       8.6666     -0.00000
     15       9.2544     -0.00000
     16       9.9828     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6283      2.00000
      2      -3.5755      2.00000
      3      -2.3638      2.00000
      4      -0.7717      2.00000
      5       2.0835      2.00000
      6       3.0246      2.00000
      7       3.3297      2.00000
      8       4.5727      2.00000
      9       4.7679      2.00000
     10       5.0433      2.00000
     11       7.1692     -0.00000
     12       7.3053     -0.00000
     13       7.8214     -0.00000
     14       8.7708     -0.00000
     15       9.1947     -0.00000
     16       9.8387     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0509      2.00000
      2      -3.3692      2.00000
      3      -2.9775      2.00000
      4      -1.4542      2.00000
      5       2.3144      2.00000
      6       3.3396      2.00000
      7       3.7771      2.00000
      8       4.0846      2.00000
      9       4.6797      2.00000
     10       4.9781      2.00000
     11       6.5103     -0.00739
     12       6.6104     -0.00082
     13       8.0573     -0.00000
     14       8.4333     -0.00000
     15       8.6623     -0.00000
     16       9.2405     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2745      2.00000
      2      -4.2745      2.00000
      3      -2.2653      2.00000
      4      -2.2653      2.00000
      5       2.9118      2.00000
      6       2.9118      2.00000
      7       4.1643      2.00000
      8       4.1643      2.00000
      9       4.5521      2.00000
     10       4.5521      2.00000
     11       6.4457     -0.02202
     12       6.4457     -0.02202
     13       7.9892     -0.00000
     14       7.9892     -0.00000
     15       8.8476     -0.00000
     16       8.8476     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0110      2.00000
      2      -3.9939      2.00000
      3      -1.6761      2.00000
      4      -0.2808      2.00000
      5       2.0645      2.00000
      6       3.1484      2.00000
      7       3.2173      2.00000
      8       4.4604      2.00000
      9       4.8536      2.00000
     10       5.6417      2.01050
     11       7.1492     -0.00000
     12       7.7476     -0.00000
     13       8.5408     -0.00000
     14       8.6160     -0.00000
     15       9.3624     -0.00000
     16       9.4320     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8931      2.00000
      2      -3.8772      2.00000
      3      -1.8667      2.00000
      4      -0.4037      2.00000
      5       2.0595      2.00000
      6       2.5594      2.00000
      7       3.7686      2.00000
      8       4.0875      2.00000
      9       5.1936      2.00000
     10       5.5244      2.00086
     11       7.1794     -0.00000
     12       7.2582     -0.00000
     13       8.5598     -0.00000
     14       8.8382     -0.00000
     15       9.1010     -0.00000
     16       9.9772     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5429      2.00000
      2      -3.5330      2.00000
      3      -2.4622      2.00000
      4      -0.7855      2.00000
      5       2.1641      2.00000
      6       2.1912      2.00000
      7       3.8103      2.00000
      8       4.4126      2.00000
      9       4.9219      2.00000
     10       5.0370      2.00000
     11       6.7071     -0.00006
     12       7.5419     -0.00000
     13       8.1681     -0.00000
     14       8.4690     -0.00000
     15       9.2820     -0.00000
     16      10.2924     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9734      2.00000
      2      -3.3417      2.00000
      3      -2.9577      2.00000
      4      -1.4490      2.00000
      5       2.2453      2.00000
      6       2.5607      2.00000
      7       3.7687      2.00000
      8       4.1686      2.00000
      9       4.3585      2.00000
     10       4.9228      2.00000
     11       6.5761     -0.00186
     12       7.4092     -0.00000
     13       7.9613     -0.00000
     14       8.3394     -0.00000
     15       9.0839     -0.00000
     16       9.7500     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2148      2.00000
      2      -4.2148      2.00000
      3      -2.2415      2.00000
      4      -2.2415      2.00000
      5       2.7122      2.00000
      6       2.7122      2.00000
      7       3.4726      2.00000
      8       3.4726      2.00000
      9       4.7826      2.00000
     10       4.7826      2.00000
     11       6.7342     -0.00002
     12       6.7342     -0.00002
     13       8.4481     -0.00000
     14       8.4481     -0.00000
     15       9.0362     -0.00000
     16       9.0362     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7603      2.00000
      2      -3.8706      2.00000
      3      -2.4335      2.00000
      4      -0.4251      2.00000
      5       1.8476      2.00000
      6       3.4456      2.00000
      7       3.7576      2.00000
      8       4.8028      2.00000
      9       4.9860      2.00000
     10       5.5587      2.00194
     11       7.1397     -0.00000
     12       7.2454     -0.00000
     13       7.5416     -0.00000
     14       8.7452     -0.00000
     15       9.1637     -0.00000
     16       9.7784     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6453      2.00000
      2      -3.7550      2.00000
      3      -2.4877      2.00000
      4      -0.5317      2.00000
      5       1.9552      2.00000
      6       2.4609      2.00000
      7       3.9572      2.00000
      8       4.6487      2.00000
      9       5.1046      2.00000
     10       5.5245      2.00086
     11       6.6293     -0.00051
     12       7.1916     -0.00000
     13       8.3937     -0.00000
     14       8.8050     -0.00000
     15       9.1042     -0.00000
     16      10.0380     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3056      2.00000
      2      -3.4144      2.00000
      3      -2.7449      2.00000
      4      -0.8806      2.00000
      5       1.7099      2.00000
      6       2.2707      2.00000
      7       3.2506      2.00000
      8       4.1960      2.00000
      9       4.6648      2.00000
     10       5.5017      2.00048
     11       6.7914     -0.00000
     12       7.2310     -0.00000
     13       8.6202     -0.00000
     14       8.7398     -0.00000
     15       9.8559     -0.00000
     16      10.2431     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7613      2.00000
      2      -3.3195      2.00000
      3      -2.8685      2.00000
      4      -1.4582      2.00000
      5       1.5255      2.00000
      6       2.5255      2.00000
      7       3.0550      2.00000
      8       3.4463      2.00000
      9       4.1541      2.00000
     10       4.8906      2.00000
     11       7.1468     -0.00000
     12       7.6272     -0.00000
     13       8.4883     -0.00000
     14       9.3036     -0.00000
     15       9.3802     -0.00000
     16      10.2195     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0612      2.00000
      2      -4.0612      2.00000
      3      -2.1770      2.00000
      4      -2.1770      2.00000
      5       1.9232      2.00000
      6       1.9232      2.00000
      7       3.4168      2.00000
      8       3.4168      2.00000
      9       4.0679      2.00000
     10       4.0679      2.00000
     11       7.6884     -0.00000
     12       7.6884     -0.00000
     13       8.6021     -0.00000
     14       8.6021     -0.00000
     15       9.9695     -0.00000
     16       9.9695     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4038      2.00000
      2      -3.8449      2.00000
      3      -2.9932      2.00000
      4      -0.8160      2.00000
      5       1.9477      2.00000
      6       3.8704      2.00000
      7       4.1343      2.00000
      8       4.6464      2.00000
      9       5.0655      2.00000
     10       6.2135      0.05682
     11       6.3178     -0.07061
     12       6.7802     -0.00001
     13       7.4297     -0.00000
     14       8.3905     -0.00000
     15       8.6595     -0.00000
     16      10.3613     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2937      2.00000
      2      -3.7378      2.00000
      3      -2.9750      2.00000
      4      -0.8466      2.00000
      5       2.0320      2.00000
      6       2.6834      2.00000
      7       4.0287      2.00000
      8       4.2902      2.00000
      9       4.9880      2.00000
     10       5.8110      2.07013
     11       6.7095     -0.00005
     12       7.1498     -0.00000
     13       7.9905     -0.00000
     14       8.5541     -0.00000
     15       9.1795     -0.00000
     16      10.3065     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9725      2.00000
      2      -3.4520      2.00000
      3      -2.9630      2.00000
      4      -1.0238      2.00000
      5       1.5973      2.00000
      6       2.2194      2.00000
      7       3.1665      2.00000
      8       3.5519      2.00000
      9       4.3710      2.00000
     10       5.2870      2.00000
     11       7.0965     -0.00000
     12       7.6502     -0.00000
     13       9.0560     -0.00000
     14       9.2901     -0.00000
     15       9.6538     -0.00000
     16      10.1640     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4740      2.00000
      2      -3.4036      2.00000
      3      -2.7414      2.00000
      4      -1.4747      2.00000
      5       1.1171      2.00000
      6       1.9622      2.00000
      7       2.8677      2.00000
      8       3.1715      2.00000
      9       4.0078      2.00000
     10       4.3289      2.00000
     11       7.1690     -0.00000
     12       8.2142     -0.00000
     13       8.8812     -0.00000
     14       9.5925     -0.00000
     15      10.4170     -0.00000
     16      10.8169     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8841      2.00000
      2      -3.8841      2.00000
      3      -2.1225      2.00000
      4      -2.1225      2.00000
      5       1.3190      2.00000
      6       1.3190      2.00000
      7       3.1904      2.00000
      8       3.1904      2.00000
      9       3.7528      2.00000
     10       3.7528      2.00000
     11       7.5944     -0.00000
     12       7.5944     -0.00000
     13       9.4541     -0.00000
     14       9.4541     -0.00000
     15      10.7259     -0.00000
     16      10.7259     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1859      2.00000
      2      -3.9538      2.00000
      3      -3.1291      2.00000
      4      -1.0298      2.00000
      5       2.0663      2.00000
      6       3.9444      2.00000
      7       4.1246      2.00000
      8       5.0630      2.00000
      9       5.2538      2.00000
     10       5.5081      2.00057
     11       6.4699     -0.01510
     12       6.8420     -0.00000
     13       7.3312     -0.00000
     14       8.1938     -0.00000
     15       8.4145     -0.00000
     16      10.1525     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0794      2.00000
      2      -3.8585      2.00000
      3      -3.0788      2.00000
      4      -1.0319      2.00000
      5       2.0988      2.00000
      6       2.9790      2.00000
      7       3.7797      2.00000
      8       4.1244      2.00000
      9       4.8963      2.00000
     10       6.0864      0.83226
     11       6.8231     -0.00000
     12       7.0601     -0.00000
     13       7.6889     -0.00000
     14       8.8506     -0.00000
     15       8.9998     -0.00000
     16      10.0836     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7715      2.00000
      2      -3.6190      2.00000
      3      -2.9464      2.00000
      4      -1.1268      2.00000
      5       1.6341      2.00000
      6       2.2167      2.00000
      7       2.9434      2.00000
      8       3.6170      2.00000
      9       4.2005      2.00000
     10       4.9236      2.00000
     11       7.2594     -0.00000
     12       8.3370     -0.00000
     13       8.8490     -0.00000
     14       9.1726     -0.00000
     15       9.5848     -0.00000
     16      10.5413     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3076      2.00000
      2      -3.5015      2.00000
      3      -2.6595      2.00000
      4      -1.4979      2.00000
      5       1.0350      2.00000
      6       1.6683      2.00000
      7       2.6607      2.00000
      8       3.3815      2.00000
      9       3.7729      2.00000
     10       4.1343      2.00000
     11       7.1620     -0.00000
     12       8.1383     -0.00000
     13       9.4002     -0.00000
     14       9.9626     -0.00000
     15      10.4795     -0.00000
     16      10.8524     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8033      2.00000
      2      -3.8033      2.00000
      3      -2.1007      2.00000
      4      -2.1007      2.00000
      5       1.1098      2.00000
      6       1.1098      2.00000
      7       2.9512      2.00000
      8       2.9512      2.00000
      9       3.7859      2.00000
     10       3.7859      2.00000
     11       7.4634     -0.00000
     12       7.4634     -0.00000
     13       9.9072     -0.00000
     14       9.9072     -0.00000
     15      10.9915     -0.00000
     16      10.9915     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4249      2.00000
      2      -3.7148      2.00000
      3      -3.1108      2.00000
      4      -0.8311      2.00000
      5       1.9658      2.00000
      6       3.8217      2.00000
      7       4.1143      2.00000
      8       4.6365      2.00000
      9       5.2238      2.00000
     10       6.2867     -0.06539
     11       6.5210     -0.00601
     12       6.6195     -0.00065
     13       7.2042     -0.00000
     14       8.5632     -0.00000
     15       8.6837     -0.00000
     16       9.8433     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3141      2.00000
      2      -3.6105      2.00000
      3      -3.0826      2.00000
      4      -0.8732      2.00000
      5       1.9962      2.00000
      6       2.7798      2.00000
      7       3.9805      2.00000
      8       4.4437      2.00000
      9       4.8720      2.00000
     10       5.7300      2.03866
     11       6.6249     -0.00057
     12       7.4110     -0.00000
     13       8.1818     -0.00000
     14       8.4009     -0.00000
     15       8.9592     -0.00000
     16      10.1316     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9905      2.00000
      2      -3.3486      2.00000
      3      -3.0260      2.00000
      4      -1.0825      2.00000
      5       1.5806      2.00000
      6       2.4407      2.00000
      7       2.9708      2.00000
      8       3.5656      2.00000
      9       4.4301      2.00000
     10       5.1513      2.00000
     11       7.3450     -0.00000
     12       7.5463     -0.00000
     13       8.7565     -0.00000
     14       9.3607     -0.00000
     15       9.6719     -0.00000
     16      10.6007     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4872      2.00000
      2      -3.3995      2.00000
      3      -2.6926      2.00000
      4      -1.5251      2.00000
      5       1.1692      2.00000
      6       1.9563      2.00000
      7       2.7685      2.00000
      8       3.2124      2.00000
      9       4.0624      2.00000
     10       4.2188      2.00000
     11       7.3767     -0.00000
     12       8.0976     -0.00000
     13       8.7336     -0.00000
     14      10.0199     -0.00000
     15      10.3176     -0.00000
     16      10.6527     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8907      2.00000
      2      -3.8907      2.00000
      3      -2.1039      2.00000
      4      -2.1039      2.00000
      5       1.3080      2.00000
      6       1.3080      2.00000
      7       3.1636      2.00000
      8       3.1636      2.00000
      9       3.7418      2.00000
     10       3.7418      2.00000
     11       7.6824     -0.00000
     12       7.6824     -0.00000
     13       9.4943     -0.00000
     14       9.4943     -0.00000
     15      10.5718     -0.00000
     16      10.5718     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7767      2.00000
      2      -3.7814      2.00000
      3      -2.5276      2.00000
      4      -0.4355      2.00000
      5       1.8791      2.00000
      6       3.4111      2.00000
      7       3.6687      2.00000
      8       4.9491      2.00000
      9       5.1039      2.00000
     10       5.5689      2.00244
     11       7.0369     -0.00000
     12       7.3531     -0.00000
     13       7.5143     -0.00000
     14       8.5122     -0.00000
     15       9.2469     -0.00000
     16       9.8510     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6612      2.00000
      2      -3.6680      2.00000
      3      -2.5639      2.00000
      4      -0.5724      2.00000
      5       1.9521      2.00000
      6       2.5371      2.00000
      7       4.0558      2.00000
      8       4.5696      2.00000
      9       4.9491      2.00000
     10       5.6185      2.00684
     11       6.5652     -0.00238
     12       7.4517     -0.00000
     13       8.4471     -0.00000
     14       8.6337     -0.00000
     15       8.8979     -0.00000
     16      10.1819     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3201      2.00000
      2      -3.3357      2.00000
      3      -2.7771      2.00000
      4      -0.9681      2.00000
      5       1.7367      2.00000
      6       2.4213      2.00000
      7       3.2462      2.00000
      8       3.9694      2.00000
      9       4.8449      2.00000
     10       5.2819      2.00000
     11       6.6524     -0.00027
     12       7.7956     -0.00000
     13       8.3084     -0.00000
     14       8.7334     -0.00000
     15       9.9057     -0.00000
     16      10.3113     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7729      2.00000
      2      -3.3285      2.00000
      3      -2.8053      2.00000
      4      -1.5069      2.00000
      5       1.5410      2.00000
      6       2.6718      2.00000
      7       2.9142      2.00000
      8       3.3481      2.00000
      9       4.3071      2.00000
     10       4.6875      2.00000
     11       7.1457     -0.00000
     12       7.8885     -0.00000
     13       8.4531     -0.00000
     14       9.0894     -0.00000
     15       9.4378     -0.00000
     16      10.5394     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0688      2.00000
      2      -4.0688      2.00000
      3      -2.1547      2.00000
      4      -2.1547      2.00000
      5       1.8855      2.00000
      6       1.8855      2.00000
      7       3.4998      2.00000
      8       3.4998      2.00000
      9       3.9486      2.00000
     10       3.9486      2.00000
     11       7.9017     -0.00000
     12       7.9017     -0.00000
     13       8.3806     -0.00000
     14       8.3806     -0.00000
     15      10.1305     -0.00000
     16      10.1305     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0192      2.00000
      2      -3.9558      2.00000
      3      -1.7408      2.00000
      4      -0.2565      2.00000
      5       2.0738      2.00000
      6       3.1317      2.00000
      7       3.1523      2.00000
      8       4.6209      2.00000
      9       4.9083      2.00000
     10       5.5054      2.00053
     11       7.3670     -0.00000
     12       7.8460     -0.00000
     13       8.2239     -0.00000
     14       8.3161     -0.00000
     15       9.6496     -0.00000
     16       9.8075     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9011      2.00000
      2      -3.8404      2.00000
      3      -1.9034      2.00000
      4      -0.4329      2.00000
      5       2.0989      2.00000
      6       2.6218      2.00000
      7       3.6696      2.00000
      8       4.0940      2.00000
      9       5.3508      2.00001
     10       5.3755      2.00001
     11       7.0213     -0.00000
     12       7.6390     -0.00000
     13       8.1934     -0.00000
     14       9.0010     -0.00000
     15       9.1918     -0.00000
     16      10.0334     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5503      2.00000
      2      -3.5018      2.00000
      3      -2.4623      2.00000
      4      -0.8500      2.00000
      5       2.0158      2.00000
      6       2.5449      2.00000
      7       3.7472      2.00000
      8       4.1661      2.00000
      9       4.8047      2.00000
     10       5.2292      2.00000
     11       6.6092     -0.00085
     12       7.7953     -0.00000
     13       8.3046     -0.00000
     14       8.6229     -0.00000
     15       8.8496     -0.00000
     16      10.2587     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9796      2.00000
      2      -3.3510      2.00000
      3      -2.9194      2.00000
      4      -1.4716      2.00000
      5       2.0744      2.00000
      6       2.9895      2.00000
      7       3.4292      2.00000
      8       4.1796      2.00000
      9       4.5037      2.00000
     10       4.7333      2.00000
     11       6.4941     -0.00997
     12       7.5545     -0.00000
     13       8.2183     -0.00000
     14       8.5418     -0.00000
     15       8.5644     -0.00000
     16       9.7995     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2194      2.00000
      2      -4.2194      2.00000
      3      -2.2277      2.00000
      4      -2.2277      2.00000
      5       2.6079      2.00000
      6       2.6079      2.00000
      7       3.6779      2.00000
      8       3.6779      2.00000
      9       4.6025      2.00000
     10       4.6025      2.00000
     11       6.7429     -0.00002
     12       6.7429     -0.00002
     13       8.6039     -0.00000
     14       8.6039     -0.00000
     15       8.9367     -0.00000
     16       8.9367     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9514      2.00000
      2      -4.4150      2.00000
      3      -1.1973      2.00000
      4      -0.1309      2.00000
      5       2.7755      2.00000
      6       3.2057      2.00000
      7       3.2572      2.00000
      8       3.8352      2.00000
      9       4.4859      2.00000
     10       5.0062      2.00000
     11       7.3811     -0.00000
     12       7.6807     -0.00000
     13       8.4165     -0.00000
     14       9.2284     -0.00000
     15       9.5961     -0.00000
     16       9.6900     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8331      2.00000
      2      -4.2968      2.00000
      3      -1.4944      2.00000
      4      -0.3060      2.00000
      5       2.7095      2.00000
      6       3.0401      2.00000
      7       3.4113      2.00000
      8       4.0427      2.00000
      9       4.3850      2.00000
     10       5.1922      2.00000
     11       7.1872     -0.00000
     12       8.1097     -0.00000
     13       8.2147     -0.00000
     14       8.5241     -0.00000
     15       9.4185     -0.00000
     16       9.8647     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4812      2.00000
      2      -3.9473      2.00000
      3      -2.2541      2.00000
      4      -0.8701      2.00000
      5       2.7258      2.00000
      6       3.1021      2.00000
      7       3.7164      2.00000
      8       4.3536      2.00000
      9       4.4218      2.00000
     10       5.4727      2.00022
     11       6.4514     -0.02024
     12       7.2072     -0.00000
     13       7.6132     -0.00000
     14       8.6366     -0.00000
     15       9.0334     -0.00000
     16       9.5054     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9076      2.00000
      2      -3.4344      2.00000
      3      -3.1422      2.00000
      4      -1.7135      2.00000
      5       3.0935      2.00000
      6       3.4839      2.00000
      7       4.1397      2.00000
      8       4.4975      2.00000
      9       4.6103      2.00000
     10       4.9266      2.00000
     11       6.2634     -0.04700
     12       6.4599     -0.01774
     13       7.0059     -0.00000
     14       8.1075     -0.00000
     15       8.3817     -0.00000
     16       8.5416     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1401      2.00000
      2      -4.1401      2.00000
      3      -2.5904      2.00000
      4      -2.5904      2.00000
      5       3.6985      2.00000
      6       3.6985      2.00000
      7       4.2728      2.00000
      8       4.2728      2.00000
      9       4.5772      2.00000
     10       4.5772      2.00000
     11       6.2130      0.05830
     12       6.2130      0.05830
     13       7.3627     -0.00000
     14       7.3627     -0.00000
     15       8.0953     -0.00000
     16       8.0953     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8609      2.00000
      2      -4.3618      2.00000
      3      -1.6097      2.00000
      4      -0.1658      2.00000
      5       2.6377      2.00000
      6       3.3145      2.00000
      7       3.4218      2.00000
      8       4.2325      2.00000
      9       4.5395      2.00000
     10       5.1748      2.00000
     11       6.9017     -0.00000
     12       7.8365     -0.00000
     13       8.5706     -0.00000
     14       8.5736     -0.00000
     15       9.1793     -0.00000
     16       9.6036     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7436      2.00000
      2      -4.2439      2.00000
      3      -1.7896      2.00000
      4      -0.3605      2.00000
      5       2.5491      2.00000
      6       2.8588      2.00000
      7       3.7309      2.00000
      8       4.0506      2.00000
      9       4.8750      2.00000
     10       5.3859      2.00002
     11       6.8047     -0.00000
     12       7.2571     -0.00000
     13       8.5004     -0.00000
     14       9.0013     -0.00000
     15       9.0789     -0.00000
     16       9.7003     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3953      2.00000
      2      -3.8954      2.00000
      3      -2.3568      2.00000
      4      -0.9081      2.00000
      5       2.2149      2.00000
      6       3.1143      2.00000
      7       3.5060      2.00000
      8       4.5164      2.00000
      9       4.8990      2.00000
     10       5.4230      2.00005
     11       6.3998     -0.04003
     12       6.7164     -0.00004
     13       8.2617     -0.00000
     14       8.4284     -0.00000
     15       8.8589     -0.00000
     16      10.1054     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8301      2.00000
      2      -3.3824      2.00000
      3      -3.1389      2.00000
      4      -1.7056      2.00000
      5       2.3651      2.00000
      6       3.4513      2.00000
      7       3.7554      2.00000
      8       4.2276      2.00000
      9       4.6957      2.00000
     10       5.0701      2.00000
     11       6.4131     -0.03423
     12       6.7200     -0.00004
     13       7.6388     -0.00000
     14       7.8600     -0.00000
     15       8.4910     -0.00000
     16       9.5569     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0810      2.00000
      2      -4.0810      2.00000
      3      -2.5580      2.00000
      4      -2.5580      2.00000
      5       2.9524      2.00000
      6       2.9524      2.00000
      7       4.1856      2.00000
      8       4.1856      2.00000
      9       4.5911      2.00000
     10       4.5911      2.00000
     11       6.6807     -0.00012
     12       6.6807     -0.00012
     13       7.4764     -0.00000
     14       7.4764     -0.00000
     15       8.7571     -0.00000
     16       8.7571     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6059      2.00000
      2      -4.2089      2.00000
      3      -2.3925      2.00000
      4      -0.5316      2.00000
      5       2.6851      2.00000
      6       3.6158      2.00000
      7       3.9033      2.00000
      8       4.7012      2.00000
      9       4.7493      2.00000
     10       5.6576      2.01383
     11       6.2544     -0.03537
     12       7.2783     -0.00000
     13       7.5471     -0.00000
     14       8.5468     -0.00000
     15       9.1404     -0.00000
     16       9.4045     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4917      2.00000
      2      -4.0922      2.00000
      3      -2.4386      2.00000
      4      -0.6473      2.00000
      5       2.4891      2.00000
      6       2.8340      2.00000
      7       3.8249      2.00000
      8       4.8123      2.00000
      9       5.1837      2.00000
     10       5.6394      2.01009
     11       6.2584     -0.04088
     12       6.5443     -0.00374
     13       8.2060     -0.00000
     14       8.8363     -0.00000
     15       9.0877     -0.00000
     16       9.6139     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1545      2.00000
      2      -3.7479      2.00000
      3      -2.6676      2.00000
      4      -1.0434      2.00000
      5       1.7661      2.00000
      6       2.7366      2.00000
      7       3.4800      2.00000
      8       4.2353      2.00000
      9       5.1268      2.00000
     10       5.4894      2.00035
     11       6.4368     -0.02504
     12       6.7231     -0.00004
     13       8.3439     -0.00000
     14       8.9102     -0.00000
     15       9.3554     -0.00000
     16      10.0065     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6159      2.00000
      2      -3.2539      2.00000
      3      -3.1439      2.00000
      4      -1.7015      2.00000
      5       1.5722      2.00000
      6       2.7142      2.00000
      7       3.0875      2.00000
      8       3.9625      2.00000
      9       4.4895      2.00000
     10       5.1901      2.00000
     11       6.7847     -0.00000
     12       7.2707     -0.00000
     13       8.2773     -0.00000
     14       8.6440     -0.00000
     15       9.2278     -0.00000
     16      10.4427     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9280      2.00000
      2      -3.9280      2.00000
      3      -2.4730      2.00000
      4      -2.4730      2.00000
      5       1.9881      2.00000
      6       1.9881      2.00000
      7       3.5289      2.00000
      8       3.5289      2.00000
      9       4.6508      2.00000
     10       4.6508      2.00000
     11       7.3560     -0.00000
     12       7.3560     -0.00000
     13       8.1211     -0.00000
     14       8.1211     -0.00000
     15       9.9747     -0.00000
     16       9.9747     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2367      2.00000
      2      -4.0710      2.00000
      3      -3.0772      2.00000
      4      -1.0319      2.00000
      5       2.9389      2.00000
      6       4.0564      2.00000
      7       4.5408      2.00000
      8       4.8462      2.00000
      9       4.9376      2.00000
     10       5.7925      2.06565
     11       6.2966     -0.06906
     12       6.4440     -0.02257
     13       6.7026     -0.00007
     14       8.1064     -0.00000
     15       8.5342     -0.00000
     16       9.2928     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1278      2.00000
      2      -3.9561      2.00000
      3      -3.0570      2.00000
      4      -1.0585      2.00000
      5       2.7426      2.00000
      6       2.9110      2.00000
      7       4.1181      2.00000
      8       4.6682      2.00000
      9       5.3292      2.00000
     10       5.6865      2.02182
     11       5.9720      1.70889
     12       6.5690     -0.00218
     13       7.8220     -0.00000
     14       8.3277     -0.00000
     15       9.1221     -0.00000
     16       9.5271     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8109      2.00000
      2      -3.6195      2.00000
      3      -3.0604      2.00000
      4      -1.2344      2.00000
      5       1.7033      2.00000
      6       2.3731      2.00000
      7       3.3813      2.00000
      8       3.9462      2.00000
      9       4.8905      2.00000
     10       5.3548      2.00001
     11       6.2594     -0.04216
     12       7.5241     -0.00000
     13       8.8852     -0.00000
     14       9.2714     -0.00000
     15       9.5066     -0.00000
     16       9.7912     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3219      2.00000
      2      -3.2922      2.00000
      3      -3.0532      2.00000
      4      -1.7092      2.00000
      5       1.1713      2.00000
      6       1.9633      2.00000
      7       2.5293      2.00000
      8       3.7002      2.00000
      9       4.3762      2.00000
     10       5.1813      2.00000
     11       6.8175     -0.00000
     12       8.1494     -0.00000
     13       8.5795     -0.00000
     14       9.2375     -0.00000
     15      10.1285     -0.00000
     16      10.5440     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7511      2.00000
      2      -3.7511      2.00000
      3      -2.3906      2.00000
      4      -2.3906      2.00000
      5       1.3355      2.00000
      6       1.3355      2.00000
      7       2.8666      2.00000
      8       2.8666      2.00000
      9       4.8066      2.00000
     10       4.8066      2.00000
     11       7.5374     -0.00000
     12       7.5374     -0.00000
     13       8.8711     -0.00000
     14       8.8711     -0.00000
     15      10.6212     -0.00000
     16      10.6212     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -5.0007      2.00000
      2      -4.0662      2.00000
      3      -3.3462      2.00000
      4      -1.2658      2.00000
      5       3.0903      2.00000
      6       4.3369      2.00000
      7       4.8533      2.00000
      8       4.8842      2.00000
      9       5.2242      2.00000
     10       5.3882      2.00002
     11       5.9190      1.94442
     12       6.3271     -0.06920
     13       6.9749     -0.00000
     14       7.6040     -0.00000
     15       8.2661     -0.00000
     16       9.0578     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8960      2.00000
      2      -3.9560      2.00000
      3      -3.3009      2.00000
      4      -1.2635      2.00000
      5       2.8132      2.00000
      6       3.1831      2.00000
      7       4.1007      2.00000
      8       4.5257      2.00000
      9       5.0734      2.00000
     10       5.8133      2.07042
     11       5.9954      1.56136
     12       6.9391     -0.00000
     13       7.2363     -0.00000
     14       8.5782     -0.00000
     15       9.0037     -0.00000
     16       9.1901     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5947      2.00000
      2      -3.6466      2.00000
      3      -3.2019      2.00000
      4      -1.3489      2.00000
      5       1.7972      2.00000
      6       2.2481      2.00000
      7       3.0876      2.00000
      8       4.2083      2.00000
      9       4.6141      2.00000
     10       5.1078      2.00000
     11       6.3388     -0.06614
     12       8.2558     -0.00000
     13       8.4693     -0.00000
     14       9.2164     -0.00000
     15       9.7298     -0.00000
     16      10.0848     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1458      2.00000
      2      -3.4016      2.00000
      3      -2.9683      2.00000
      4      -1.7236      2.00000
      5       1.1011      2.00000
      6       1.6448      2.00000
      7       2.3364      2.00000
      8       3.4483      2.00000
      9       4.5069      2.00000
     10       5.1039      2.00000
     11       6.8766     -0.00000
     12       8.1965     -0.00000
     13       8.9875     -0.00000
     14       9.5960     -0.00000
     15       9.9921     -0.00000
     16      10.5927     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6698      2.00000
      2      -3.6698      2.00000
      3      -2.3558      2.00000
      4      -2.3558      2.00000
      5       1.1084      2.00000
      6       1.1084      2.00000
      7       2.6019      2.00000
      8       2.6019      2.00000
      9       4.8789      2.00000
     10       4.8789      2.00000
     11       7.5401     -0.00000
     12       7.5401     -0.00000
     13       9.2655     -0.00000
     14       9.2655     -0.00000
     15      10.4371     -0.00000
     16      10.4371     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2569      2.00000
      2      -3.9965      2.00000
      3      -3.1363      2.00000
      4      -1.0390      2.00000
      5       2.9488      2.00000
      6       4.0047      2.00000
      7       4.5016      2.00000
      8       4.9597      2.00000
      9       4.9894      2.00000
     10       5.7298      2.03857
     11       6.2436     -0.01771
     12       6.6106     -0.00082
     13       6.6943     -0.00008
     14       8.0604     -0.00000
     15       8.5492     -0.00000
     16       9.1023     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1472      2.00000
      2      -3.8832      2.00000
      3      -3.1111      2.00000
      4      -1.0708      2.00000
      5       2.5511      2.00000
      6       3.2125      2.00000
      7       4.1130      2.00000
      8       4.6795      2.00000
      9       5.0433      2.00000
     10       5.6931      2.02400
     11       6.0859      0.83629
     12       6.7133     -0.00005
     13       7.9528     -0.00000
     14       8.2550     -0.00000
     15       8.9165     -0.00000
     16       9.4562     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8276      2.00000
      2      -3.5516      2.00000
      3      -3.0998      2.00000
      4      -1.2621      2.00000
      5       1.6679      2.00000
      6       2.5121      2.00000
      7       3.2848      2.00000
      8       4.0074      2.00000
      9       4.8705      2.00000
     10       5.1546      2.00000
     11       6.4561     -0.01882
     12       7.6072     -0.00000
     13       8.7834     -0.00000
     14       9.0225     -0.00000
     15       9.4232     -0.00000
     16      10.1920     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3336      2.00000
      2      -3.2900      2.00000
      3      -3.0223      2.00000
      4      -1.7340      2.00000
      5       1.1930      2.00000
      6       1.9784      2.00000
      7       2.4813      2.00000
      8       3.6924      2.00000
      9       4.3965      2.00000
     10       5.1134      2.00000
     11       6.9483     -0.00000
     12       7.8475     -0.00000
     13       8.9669     -0.00000
     14       9.3930     -0.00000
     15       9.9952     -0.00000
     16      10.2892     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7566      2.00000
      2      -3.7566      2.00000
      3      -2.3786      2.00000
      4      -2.3786      2.00000
      5       1.3331      2.00000
      6       1.3331      2.00000
      7       2.8431      2.00000
      8       2.8431      2.00000
      9       4.8141      2.00000
     10       4.8141      2.00000
     11       7.4557     -0.00000
     12       7.4557     -0.00000
     13       9.3114     -0.00000
     14       9.3114     -0.00000
     15      10.0869     -0.00000
     16      10.0869     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.6205      2.00000
      2      -4.1623      2.00000
      3      -2.4349      2.00000
      4      -0.5396      2.00000
      5       2.7177      2.00000
      6       3.5830      2.00000
      7       3.8076      2.00000
      8       4.7774      2.00000
      9       5.0326      2.00000
     10       5.3214      2.00000
     11       6.4419     -0.02327
     12       7.4437     -0.00000
     13       7.4690     -0.00000
     14       8.2714     -0.00000
     15       9.1841     -0.00000
     16       9.4454     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5057      2.00000
      2      -4.0472      2.00000
      3      -2.4715      2.00000
      4      -0.6683      2.00000
      5       2.3722      2.00000
      6       3.0578      2.00000
      7       3.9116      2.00000
      8       4.5520      2.00000
      9       5.1745      2.00000
     10       5.5422      2.00132
     11       6.4679     -0.01561
     12       6.6451     -0.00034
     13       8.3203     -0.00000
     14       8.7378     -0.00000
     15       8.8049     -0.00000
     16       9.6694     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1672      2.00000
      2      -3.7089      2.00000
      3      -2.6764      2.00000
      4      -1.0860      2.00000
      5       1.7667      2.00000
      6       2.7923      2.00000
      7       3.6596      2.00000
      8       4.0662      2.00000
      9       5.1472      2.00000
     10       5.1837      2.00000
     11       6.3608     -0.05776
     12       7.2356     -0.00000
     13       8.3084     -0.00000
     14       8.6145     -0.00000
     15       9.6738     -0.00000
     16       9.8037     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6258      2.00000
      2      -3.2702      2.00000
      3      -3.0953      2.00000
      4      -1.7245      2.00000
      5       1.5830      2.00000
      6       2.7255      2.00000
      7       3.0564      2.00000
      8       3.9749      2.00000
      9       4.5002      2.00000
     10       5.1108      2.00000
     11       6.5727     -0.00201
     12       7.5842     -0.00000
     13       8.2085     -0.00000
     14       8.9081     -0.00000
     15       9.1989     -0.00000
     16      10.1596     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9343      2.00000
      2      -3.9343      2.00000
      3      -2.4590      2.00000
      4      -2.4590      2.00000
      5       1.9784      2.00000
      6       1.9784      2.00000
      7       3.4942      2.00000
      8       3.4942      2.00000
      9       4.6857      2.00000
     10       4.6857      2.00000
     11       7.1489     -0.00000
     12       7.1489     -0.00000
     13       8.4782     -0.00000
     14       8.4782     -0.00000
     15       9.8355     -0.00000
     16       9.8355     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8680      2.00000
      2      -4.3409      2.00000
      3      -1.6388      2.00000
      4      -0.1606      2.00000
      5       2.6597      2.00000
      6       3.2992      2.00000
      7       3.3410      2.00000
      8       4.4293      2.00000
      9       4.5746      2.00000
     10       4.9951      2.00000
     11       7.0439     -0.00000
     12       8.0260     -0.00000
     13       8.1433     -0.00000
     14       8.4527     -0.00000
     15       9.6238     -0.00000
     16       9.7173     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7505      2.00000
      2      -4.2237      2.00000
      3      -1.8052      2.00000
      4      -0.3794      2.00000
      5       2.4801      2.00000
      6       3.0848      2.00000
      7       3.7484      2.00000
      8       3.8412      2.00000
      9       4.9439      2.00000
     10       5.3281      2.00000
     11       6.8412     -0.00000
     12       7.3630     -0.00000
     13       8.2993     -0.00000
     14       9.0996     -0.00000
     15       9.1811     -0.00000
     16       9.7309     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4017      2.00000
      2      -3.8780      2.00000
      3      -2.3546      2.00000
      4      -0.9398      2.00000
      5       2.1881      2.00000
      6       3.3062      2.00000
      7       3.6073      2.00000
      8       4.1685      2.00000
      9       4.9401      2.00000
     10       5.2684      2.00000
     11       6.5022     -0.00860
     12       6.8725     -0.00000
     13       8.3776     -0.00000
     14       8.5305     -0.00000
     15       8.6485     -0.00000
     16      10.0007     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8353      2.00000
      2      -3.3835      2.00000
      3      -3.1209      2.00000
      4      -1.7157      2.00000
      5       2.3192      2.00000
      6       3.6306      2.00000
      7       3.8724      2.00000
      8       4.0072      2.00000
      9       4.6407      2.00000
     10       5.0172      2.00000
     11       6.1674      0.25464
     12       7.0343     -0.00000
     13       7.5570     -0.00000
     14       8.1826     -0.00000
     15       8.3320     -0.00000
     16       9.4811     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0847      2.00000
      2      -4.0847      2.00000
      3      -2.5495      2.00000
      4      -2.5495      2.00000
      5       2.9164      2.00000
      6       2.9164      2.00000
      7       4.2238      2.00000
      8       4.2238      2.00000
      9       4.6266      2.00000
     10       4.6266      2.00000
     11       6.3922     -0.04347
     12       6.3922     -0.04347
     13       7.8501     -0.00000
     14       7.8501     -0.00000
     15       8.6436     -0.00000
     16       8.6436     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.959 -67.631   0.033  -0.019  -0.000   0.053  -0.031  -0.000
-67.631 116.894  -0.054   0.032   0.000  -0.087   0.051   0.000
  0.033  -0.054   9.218   0.001   0.000  14.681   0.002   0.000
 -0.019   0.032   0.001   9.221   0.000   0.002  14.685   0.000
 -0.000   0.000   0.000   0.000   9.220   0.000   0.000  14.684
  0.053  -0.087  14.681   0.002   0.000  23.391   0.004   0.000
 -0.031   0.051   0.002  14.685   0.000   0.004  23.397   0.000
 -0.000   0.000   0.000   0.000  14.684   0.000   0.000  23.395
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.002  -0.004  -0.003   0.004  -0.000  -0.005   0.007  -0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.004   0.000
  0.000  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.112   0.061  -0.000   0.018  -0.010   0.000  -0.000   0.002  -0.001   0.000   0.002
  0.009   0.006   0.052  -0.030   0.000  -0.013   0.008  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.112   0.052   2.690  -0.025   0.000  -0.667  -0.011   0.000   0.000  -0.001  -0.043   0.000  -0.013
  0.061  -0.030  -0.025   2.543   0.000  -0.012  -0.638   0.000   0.000   0.054  -0.115   0.000   0.005
  0.000  -0.000   0.000  -0.000   2.700   0.000   0.000  -0.689   0.120   0.000   0.000   0.011   0.000
  0.018  -0.013  -0.667  -0.012   0.000   0.196   0.007   0.000   0.000   0.001   0.010   0.000   0.004
 -0.010   0.008  -0.011  -0.638   0.000   0.007   0.188   0.000   0.000  -0.014   0.028   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.689   0.000   0.000   0.206  -0.029   0.000   0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.120   0.000   0.000  -0.029   0.017   0.000   0.000   0.003   0.000
  0.002   0.000  -0.001   0.054   0.000   0.001  -0.014   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.000  -0.043  -0.115   0.000   0.010   0.028  -0.000   0.000  -0.003   0.016   0.000  -0.001
  0.000   0.000   0.000   0.000   0.011   0.000   0.000  -0.001   0.003   0.000  -0.000   0.007   0.000
  0.002   0.000  -0.013   0.005   0.000   0.004  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.20896    -7.20896    -7.20896
  Ewald    -180.43003  -203.13507  -234.27944    -0.00000    -2.75917     0.00000
  Hartree    27.16369    17.66848    -3.36033    -0.00000    -2.07986    -0.00000
  E(xc)     -79.87556   -79.93082   -80.01403     0.00000    -0.02644     0.00000
  Local    -155.13634  -124.81466   -72.75934     0.00000     4.20702    -0.00000
  n-local   331.41686   331.72054   331.80450     0.32818     0.45676    -0.47289
  augment   -68.52350   -68.76893   -68.82799     0.00000    -0.13373     0.00000
  Kinetic   132.81269   134.14300   134.97553     0.73578     0.16506    -0.20170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21886    -0.32642     0.32994     0.00000    -0.17035     0.00000
  in kB       2.65088    -3.95367     3.99621     0.00000    -2.06334     0.00000
  external pressure =        0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.28
      direct lattice vectors                 reciprocal lattice vectors
     4.290297625  0.000000000  0.000000000     0.233084063  0.000000000  0.000000000
     0.000000000  4.682575777 -0.541964499     0.000000000  0.211393183 -0.018701225
     0.000000000  0.576600412  6.517722609     0.000000000  0.017577858  0.151872772

  length of vectors
     4.290297625  4.713835108  6.543177825     0.233084063  0.212218788  0.152886625


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.409E-13 0.948E+01 -.254E+02   0.161E-14 -.141E+02 0.279E+02   -.139E-16 0.466E+01 -.241E+01   -.273E-14 0.132E-02 0.129E-02
   -.345E-13 -.114E+02 -.307E+02   -.253E-14 0.156E+02 0.351E+02   0.000E+00 -.417E+01 -.423E+01   0.206E-14 -.875E-03 0.256E-02
   -.525E-13 0.114E+02 0.307E+02   0.417E-14 -.156E+02 -.351E+02   0.000E+00 0.417E+01 0.423E+01   -.260E-14 0.875E-03 -.256E-02
   -.232E-13 -.948E+01 0.254E+02   -.185E-14 0.141E+02 -.279E+02   0.139E-16 -.466E+01 0.241E+01   0.192E-14 -.132E-02 -.129E-02
 -----------------------------------------------------------------------------------------------
   -.151E-12 0.144E-05 0.204E-04   0.141E-14 0.000E+00 0.711E-14   0.000E+00 0.000E+00 -.444E-15   -.135E-14 -.182E-08 -.144E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.21772      3.66760      3.92662         0.000000      0.071926      0.156845
      1.07257      0.94163      4.91611         0.000000     -0.019933      0.118327
      3.21772      4.31754      1.05965         0.000000      0.019933     -0.118327
      1.07257      1.59158      2.04914         0.000000     -0.071926     -0.156845
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.15243705 eV

  energy  without entropy=      -16.15600744  energy(sigma->0) =      -16.15362718
 
 d Force = 0.3065633E-02[ 0.202E-02, 0.411E-02]  d Energy = 0.3465082E-02-0.399E-03
 d Force = 0.5695040E+00[ 0.561E+00, 0.578E+00]  d Ewald  = 0.1342952E+01-0.773E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.8887: real time    4.9559


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0059: real time    0.0082
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8352: real time    0.8365
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8528: real time    0.8565

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4521915E-02  (-0.2405508E-01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2014962 magnetization 

 Broyden mixing:
  rms(total) = 0.13253E-01    rms(broyden)= 0.13252E-01
  rms(prec ) = 0.24716E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20452020
  Ewald energy   TEWEN  =      -618.60601711
  -Hartree energ DENC   =       -40.71533633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96847873
  PAW double counting   =      1140.62180393     -924.99877219
  entropy T*S    EENTRO =         0.00368394
  eigenvalues    EBANDS =        18.90789445
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15695869 eV

  energy without entropy =      -16.16064263  energy(sigma->0) =      -16.15818667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0074: real time    1.0097
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0216: real time    1.0337

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.5219354E-03  (-0.8955790E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2027144 magnetization 

 Broyden mixing:
  rms(total) = 0.77823E-02    rms(broyden)= 0.77821E-02
  rms(prec ) = 0.15177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4328
  1.4328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20452020
  Ewald energy   TEWEN  =      -618.60601711
  -Hartree energ DENC   =       -40.69162742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.96940103
  PAW double counting   =      1137.78652429     -922.16150177
  entropy T*S    EENTRO =         0.00366490
  eigenvalues    EBANDS =        18.88261415
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15748063 eV

  energy without entropy =      -16.16114553  energy(sigma->0) =      -16.15870226


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9001: real time    0.9108
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9140: real time    0.9342

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.1710614E-03  (-0.3810183E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2027668 magnetization 

 Broyden mixing:
  rms(total) = 0.25072E-02    rms(broyden)= 0.25072E-02
  rms(prec ) = 0.46845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7144
  1.0572  2.3716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20452020
  Ewald energy   TEWEN  =      -618.60601711
  -Hartree energ DENC   =       -40.67560959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97104140
  PAW double counting   =      1136.03285197     -920.40641686
  entropy T*S    EENTRO =         0.00365180
  eigenvalues    EBANDS =        18.86700827
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15730957 eV

  energy without entropy =      -16.16096137  energy(sigma->0) =      -16.15852684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0137
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9949: real time    0.9960
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0093: real time    1.0219

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.7510306E-05  (-0.6505578E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2027225 magnetization 

 Broyden mixing:
  rms(total) = 0.92251E-03    rms(broyden)= 0.92251E-03
  rms(prec ) = 0.14963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5235
  2.5178  1.0264  1.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20452020
  Ewald energy   TEWEN  =      -618.60601711
  -Hartree energ DENC   =       -40.67596793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97163425
  PAW double counting   =      1135.73388738     -920.10706655
  entropy T*S    EENTRO =         0.00365043
  eigenvalues    EBANDS =        18.86758261
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15730206 eV

  energy without entropy =      -16.16095249  energy(sigma->0) =      -16.15851887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6164: real time    0.6219
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6211: real time    0.6353

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3635319E-06  (-0.4148705E-06)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2027225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.20452020
  Ewald energy   TEWEN  =      -618.60601711
  -Hartree energ DENC   =       -40.67638293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97186678
  PAW double counting   =      1135.58171273     -919.95479400
  entropy T*S    EENTRO =         0.00365069
  eigenvalues    EBANDS =        18.86813163
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.15730242 eV

  energy without entropy =      -16.16095311  energy(sigma->0) =      -16.15851932


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8590       2 -86.8890       3 -86.8891       4 -86.8590
 
 
 
 E-fermi :   6.0475     XC(G=0):  -9.0937     alpha+bet :-10.8186


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1600      2.00000
      2      -3.7817      2.00000
      3      -1.3029      2.00000
      4      -0.6008      2.00000
      5       2.0301      2.00000
      6       2.9478      2.00000
      7       3.2215      2.00000
      8       4.2029      2.00000
      9       4.9913      2.00000
     10       5.3884      2.00003
     11       7.8411     -0.00000
     12       7.8526     -0.00000
     13       8.9264     -0.00000
     14       8.9777     -0.00000
     15       9.2914     -0.00000
     16       9.3014     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0415      2.00000
      2      -3.6667      2.00000
      3      -1.6256      2.00000
      4      -0.6146      2.00000
      5       1.9605      2.00000
      6       2.8859      2.00000
      7       3.1680      2.00000
      8       4.4405      2.00000
      9       4.9193      2.00000
     10       5.1617      2.00000
     11       7.7653     -0.00000
     12       8.0141     -0.00000
     13       8.6065     -0.00000
     14       8.9128     -0.00000
     15       9.0833     -0.00000
     16       9.7331     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6889      2.00000
      2      -3.3289      2.00000
      3      -2.4253      2.00000
      4      -0.7856      2.00000
      5       1.7828      2.00000
      6       2.9972      2.00000
      7       3.3029      2.00000
      8       4.2828      2.00000
      9       4.9122      2.00000
     10       5.0032      2.00000
     11       7.1883     -0.00000
     12       7.3130     -0.00000
     13       8.5895     -0.00000
     14       9.0067     -0.00000
     15       9.2601     -0.00000
     16       9.7288     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1127      2.00000
      2      -3.4151      2.00000
      3      -2.7639      2.00000
      4      -1.3188      2.00000
      5       1.9129      2.00000
      6       3.2046      2.00000
      7       3.6094      2.00000
      8       3.7718      2.00000
      9       4.7644      2.00000
     10       5.0313      2.00000
     11       6.6823     -0.00007
     12       6.7227     -0.00002
     13       8.5525     -0.00000
     14       8.6805     -0.00000
     15       9.1429     -0.00000
     16       9.1665     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3366      2.00000
      2      -4.3366      2.00000
      3      -2.0633      2.00000
      4      -2.0633      2.00000
      5       2.4805      2.00000
      6       2.4805      2.00000
      7       4.0951      2.00000
      8       4.0951      2.00000
      9       4.5177      2.00000
     10       4.5177      2.00000
     11       6.6856     -0.00006
     12       6.6856     -0.00006
     13       8.2360     -0.00000
     14       8.2360     -0.00000
     15       9.2216     -0.00000
     16       9.2216     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0754      2.00000
      2      -3.7261      2.00000
      3      -1.7550      2.00000
      4      -0.4388      2.00000
      5       1.8496      2.00000
      6       3.0468      2.00000
      7       3.2770      2.00000
      8       4.6696      2.00000
      9       5.0534      2.00000
     10       5.1283      2.00000
     11       7.7833     -0.00000
     12       7.9031     -0.00000
     13       8.3419     -0.00000
     14       8.9456     -0.00000
     15       9.3191     -0.00000
     16       9.4223     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9578      2.00000
      2      -3.6115      2.00000
      3      -1.9333      2.00000
      4      -0.5422      2.00000
      5       1.8099      2.00000
      6       2.6072      2.00000
      7       3.7316      2.00000
      8       4.2378      2.00000
      9       4.9441      2.00000
     10       5.4516      2.00021
     11       7.0456     -0.00000
     12       7.9244     -0.00000
     13       8.8590     -0.00000
     14       9.0793     -0.00000
     15       9.1197     -0.00000
     16       9.7154     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6082      2.00000
      2      -3.2749      2.00000
      3      -2.5215      2.00000
      4      -0.8149      2.00000
      5       1.8171      2.00000
      6       2.2800      2.00000
      7       3.8718      2.00000
      8       4.3254      2.00000
      9       4.4345      2.00000
     10       5.1395      2.00000
     11       6.7773     -0.00000
     12       7.8290     -0.00000
     13       8.5639     -0.00000
     14       8.8354     -0.00000
     15       9.2704     -0.00000
     16      10.1722     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0392      2.00000
      2      -3.3962      2.00000
      3      -2.7255      2.00000
      4      -1.3292      2.00000
      5       1.9291      2.00000
      6       2.5364      2.00000
      7       3.2847      2.00000
      8       4.1235      2.00000
      9       4.4579      2.00000
     10       4.8216      2.00000
     11       6.7709     -0.00000
     12       7.4609     -0.00000
     13       8.3195     -0.00000
     14       8.5979     -0.00000
     15       9.1978     -0.00000
     16       9.9537     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2796      2.00000
      2      -4.2796      2.00000
      3      -2.0384      2.00000
      4      -2.0384      2.00000
      5       2.4181      2.00000
      6       2.4181      2.00000
      7       3.2807      2.00000
      8       3.2807      2.00000
      9       4.8291      2.00000
     10       4.8291      2.00000
     11       6.8483     -0.00000
     12       6.8483     -0.00000
     13       8.6591     -0.00000
     14       8.6591     -0.00000
     15       9.2703     -0.00000
     16       9.2703     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8328      2.00000
      2      -3.6055      2.00000
      3      -2.4930      2.00000
      4      -0.4374      2.00000
      5       1.5414      2.00000
      6       3.3312      2.00000
      7       3.7639      2.00000
      8       4.3815      2.00000
      9       5.1941      2.00000
     10       5.6725      2.02344
     11       7.1814     -0.00000
     12       7.4186     -0.00000
     13       8.0126     -0.00000
     14       8.9316     -0.00000
     15       9.1811     -0.00000
     16       9.8141     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7178      2.00000
      2      -3.4929      2.00000
      3      -2.5425      2.00000
      4      -0.5472      2.00000
      5       1.6308      2.00000
      6       2.4593      2.00000
      7       4.0554      2.00000
      8       4.5083      2.00000
      9       4.7198      2.00000
     10       5.5870      2.00535
     11       6.6683     -0.00010
     12       7.8475     -0.00000
     13       8.5023     -0.00000
     14       8.8185     -0.00000
     15       9.3393     -0.00000
     16       9.9941     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3780      2.00000
      2      -3.1653      2.00000
      3      -2.7903      2.00000
      4      -0.8750      2.00000
      5       1.7943      2.00000
      6       1.8903      2.00000
      7       3.3507      2.00000
      8       4.0730      2.00000
      9       4.3305      2.00000
     10       5.4108      2.00006
     11       6.9278     -0.00000
     12       7.3746     -0.00000
     13       8.7385     -0.00000
     14       9.2369     -0.00000
     15       9.9216     -0.00000
     16      10.3201     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8326      2.00000
      2      -3.3801      2.00000
      3      -2.6313      2.00000
      4      -1.3583      2.00000
      5       1.5744      2.00000
      6       2.2949      2.00000
      7       2.7507      2.00000
      8       3.5347      2.00000
      9       3.8151      2.00000
     10       4.9449      2.00000
     11       7.1578     -0.00000
     12       7.5823     -0.00000
     13       8.5737     -0.00000
     14       9.3640     -0.00000
     15       9.7423     -0.00000
     16      10.7239     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1288      2.00000
      2      -4.1288      2.00000
      3      -1.9868      2.00000
      4      -1.9868      2.00000
      5       1.9075      2.00000
      6       1.9075      2.00000
      7       2.9763      2.00000
      8       2.9763      2.00000
      9       4.1796      2.00000
     10       4.1796      2.00000
     11       7.6433     -0.00000
     12       7.6433     -0.00000
     13       8.5733     -0.00000
     14       8.5733     -0.00000
     15      10.4569     -0.00000
     16      10.4569     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4874      2.00000
      2      -3.6903      2.00000
      3      -2.9243      2.00000
      4      -0.6999      2.00000
      5       1.5231      2.00000
      6       3.7400      2.00000
      7       3.7444      2.00000
      8       4.4810      2.00000
      9       5.2300      2.00000
     10       6.2593     -0.06045
     11       6.5984     -0.00069
     12       6.7517     -0.00001
     13       8.0510     -0.00000
     14       8.6729     -0.00000
     15       8.7341     -0.00000
     16      10.2271     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3771      2.00000
      2      -3.5965      2.00000
      3      -2.8976      2.00000
      4      -0.7422      2.00000
      5       1.6314      2.00000
      6       2.6381      2.00000
      7       3.7144      2.00000
      8       4.2313      2.00000
      9       4.9884      2.00000
     10       5.7576      2.05966
     11       6.8183     -0.00000
     12       7.7959     -0.00000
     13       7.9448     -0.00000
     14       8.6354     -0.00000
     15       9.4374     -0.00000
     16      10.1984     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0546      2.00000
      2      -3.3847      2.00000
      3      -2.8303      2.00000
      4      -0.9428      2.00000
      5       1.6236      2.00000
      6       1.9513      2.00000
      7       2.9784      2.00000
      8       3.7189      2.00000
      9       3.8876      2.00000
     10       5.3955      2.00004
     11       7.1466     -0.00000
     12       7.6675     -0.00000
     13       8.8708     -0.00000
     14       9.6755     -0.00000
     15       9.7839     -0.00000
     16      10.6505     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5521      2.00000
      2      -3.4548      2.00000
      3      -2.5320      2.00000
      4      -1.3723      2.00000
      5       1.1833      2.00000
      6       1.9959      2.00000
      7       2.5749      2.00000
      8       3.1279      2.00000
      9       3.6448      2.00000
     10       4.3456      2.00000
     11       6.9283     -0.00000
     12       7.9921     -0.00000
     13       8.9210     -0.00000
     14      10.4848     -0.00000
     15      10.7172     -0.00000
     16      10.9921     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9529      2.00000
      2      -3.9529      2.00000
      3      -1.9584      2.00000
      4      -1.9584      2.00000
      5       1.3644      2.00000
      6       1.3644      2.00000
      7       3.0737      2.00000
      8       3.0737      2.00000
      9       3.5319      2.00000
     10       3.5319      2.00000
     11       7.2734     -0.00000
     12       7.2734     -0.00000
     13       9.8973     -0.00000
     14       9.8973     -0.00000
     15      11.1251     -0.00000
     16      11.1251     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2689      2.00000
      2      -3.9269      2.00000
      3      -2.9301      2.00000
      4      -0.8685      2.00000
      5       1.6018      2.00000
      6       3.4586      2.00000
      7       4.0078      2.00000
      8       5.1045      2.00000
      9       5.1624      2.00000
     10       5.4904      2.00059
     11       6.5782     -0.00114
     12       7.2048     -0.00000
     13       7.8411     -0.00000
     14       8.4750     -0.00000
     15       8.5033     -0.00000
     16      10.3761     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1622      2.00000
      2      -3.8393      2.00000
      3      -2.8817      2.00000
      4      -0.8767      2.00000
      5       1.6977      2.00000
      6       2.8395      2.00000
      7       3.5159      2.00000
      8       3.8916      2.00000
      9       5.0499      2.00000
     10       6.1727      0.13741
     11       6.8426     -0.00000
     12       7.3436     -0.00000
     13       7.8581     -0.00000
     14       8.8998     -0.00000
     15       9.3771     -0.00000
     16      10.1318     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8533      2.00000
      2      -3.6284      2.00000
      3      -2.7538      2.00000
      4      -0.9853      2.00000
      5       1.6466      2.00000
      6       1.9408      2.00000
      7       2.7782      2.00000
      8       3.6065      2.00000
      9       3.8176      2.00000
     10       5.1325      2.00000
     11       7.1758     -0.00000
     12       8.5573     -0.00000
     13       8.6207     -0.00000
     14       9.0795     -0.00000
     15      10.1658     -0.00000
     16      10.8209     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3853      2.00000
      2      -3.5481      2.00000
      3      -2.4871      2.00000
      4      -1.3640      2.00000
      5       1.0569      2.00000
      6       1.7419      2.00000
      7       2.5893      2.00000
      8       3.1586      2.00000
      9       3.5526      2.00000
     10       4.0177      2.00000
     11       6.8183     -0.00000
     12       7.7956     -0.00000
     13      10.0067     -0.00000
     14      10.2650     -0.00000
     15      10.9063     -0.00000
     16      11.2610     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8698      2.00000
      2      -3.8698      2.00000
      3      -1.9587      2.00000
      4      -1.9587      2.00000
      5       1.1756      2.00000
      6       1.1756      2.00000
      7       3.1362      2.00000
      8       3.1362      2.00000
      9       3.2836      2.00000
     10       3.2836      2.00000
     11       7.0610     -0.00000
     12       7.0610     -0.00000
     13      10.8268     -0.00000
     14      10.8268     -0.00000
     15      11.0990     -0.00000
     16      11.0990     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0828      2.00000
      2      -4.0353      2.00000
      3      -1.2695      2.00000
      4      -0.3758      2.00000
      5       2.2737      2.00000
      6       3.0307      2.00000
      7       3.0568      2.00000
      8       4.0750      2.00000
      9       4.7930      2.00000
     10       5.7659      2.06296
     11       7.4712     -0.00000
     12       7.6108     -0.00000
     13       8.2707     -0.00000
     14       9.1023     -0.00000
     15       9.3819     -0.00000
     16       9.7298     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9645      2.00000
      2      -3.9192      2.00000
      3      -1.5805      2.00000
      4      -0.4515      2.00000
      5       2.1922      2.00000
      6       2.9427      2.00000
      7       3.0941      2.00000
      8       4.3095      2.00000
      9       4.7154      2.00000
     10       5.5795      2.00459
     11       7.5194     -0.00000
     12       7.8886     -0.00000
     13       8.0909     -0.00000
     14       8.6531     -0.00000
     15       9.2412     -0.00000
     16       9.9750     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6126      2.00000
      2      -3.5774      2.00000
      3      -2.3644      2.00000
      4      -0.7887      2.00000
      5       2.0744      2.00000
      6       3.0260      2.00000
      7       3.3448      2.00000
      8       4.5545      2.00000
      9       4.7696      2.00000
     10       5.0277      2.00000
     11       7.1743     -0.00000
     12       7.3018     -0.00000
     13       7.8112     -0.00000
     14       8.7655     -0.00000
     15       9.1806     -0.00000
     16       9.8348     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0380      2.00000
      2      -3.3639      2.00000
      3      -2.9838      2.00000
      4      -1.4684      2.00000
      5       2.3039      2.00000
      6       3.3363      2.00000
      7       3.7786      2.00000
      8       4.0763      2.00000
      9       4.6653      2.00000
     10       4.9813      2.00000
     11       6.5131     -0.00482
     12       6.6210     -0.00038
     13       8.0509     -0.00000
     14       8.4369     -0.00000
     15       8.6609     -0.00000
     16       9.2472     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2653      2.00000
      2      -4.2653      2.00000
      3      -2.2750      2.00000
      4      -2.2750      2.00000
      5       2.8978      2.00000
      6       2.8978      2.00000
      7       4.1552      2.00000
      8       4.1552      2.00000
      9       4.5601      2.00000
     10       4.5601      2.00000
     11       6.4491     -0.01558
     12       6.4491     -0.01558
     13       7.9944     -0.00000
     14       7.9944     -0.00000
     15       8.8499     -0.00000
     16       8.8499     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9928      2.00000
      2      -3.9973      2.00000
      3      -1.6756      2.00000
      4      -0.2889      2.00000
      5       2.0661      2.00000
      6       3.1395      2.00000
      7       3.2339      2.00000
      8       4.4564      2.00000
      9       4.8292      2.00000
     10       5.6056      2.00767
     11       7.1480     -0.00000
     12       7.7073     -0.00000
     13       8.5238     -0.00000
     14       8.5940     -0.00000
     15       9.3738     -0.00000
     16       9.4130     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8754      2.00000
      2      -3.8812      2.00000
      3      -1.8668      2.00000
      4      -0.4130      2.00000
      5       2.0587      2.00000
      6       2.5605      2.00000
      7       3.7866      2.00000
      8       4.0800      2.00000
      9       5.1665      2.00000
     10       5.4943      2.00065
     11       7.1619     -0.00000
     12       7.2561     -0.00000
     13       8.5353     -0.00000
     14       8.8156     -0.00000
     15       9.0887     -0.00000
     16       9.9757     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5270      2.00000
      2      -3.5385      2.00000
      3      -2.4618      2.00000
      4      -0.7983      2.00000
      5       2.1595      2.00000
      6       2.1946      2.00000
      7       3.8314      2.00000
      8       4.4079      2.00000
      9       4.8998      2.00000
     10       5.0219      2.00000
     11       6.6996     -0.00004
     12       7.5294     -0.00000
     13       8.1577     -0.00000
     14       8.4751     -0.00000
     15       9.2599     -0.00000
     16      10.2751     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9603      2.00000
      2      -3.3363      2.00000
      3      -2.9671      2.00000
      4      -1.4632      2.00000
      5       2.2486      2.00000
      6       2.5557      2.00000
      7       3.7684      2.00000
      8       4.1487      2.00000
      9       4.3693      2.00000
     10       4.9289      2.00000
     11       6.5828     -0.00102
     12       7.4066     -0.00000
     13       7.9440     -0.00000
     14       8.3389     -0.00000
     15       9.0622     -0.00000
     16       9.7304     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2055      2.00000
      2      -4.2055      2.00000
      3      -2.2535      2.00000
      4      -2.2535      2.00000
      5       2.7122      2.00000
      6       2.7122      2.00000
      7       3.4621      2.00000
      8       3.4621      2.00000
      9       4.7924      2.00000
     10       4.7924      2.00000
     11       6.7449     -0.00001
     12       6.7449     -0.00001
     13       8.4235     -0.00000
     14       8.4235     -0.00000
     15       9.0244     -0.00000
     16       9.0244     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7437      2.00000
      2      -3.8788      2.00000
      3      -2.4223      2.00000
      4      -0.4233      2.00000
      5       1.8504      2.00000
      6       3.4350      2.00000
      7       3.7602      2.00000
      8       4.7723      2.00000
      9       4.9565      2.00000
     10       5.5339      2.00170
     11       7.1285     -0.00000
     12       7.2302     -0.00000
     13       7.5330     -0.00000
     14       8.7202     -0.00000
     15       9.1549     -0.00000
     16       9.7863     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6292      2.00000
      2      -3.7638      2.00000
      3      -2.4782      2.00000
      4      -0.5325      2.00000
      5       1.9567      2.00000
      6       2.4619      2.00000
      7       3.9497      2.00000
      8       4.6225      2.00000
      9       5.0833      2.00000
     10       5.5133      2.00104
     11       6.6070     -0.00055
     12       7.1962     -0.00000
     13       8.3807     -0.00000
     14       8.7797     -0.00000
     15       9.0807     -0.00000
     16      10.0425     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2912      2.00000
      2      -3.4247      2.00000
      3      -2.7389      2.00000
      4      -0.8875      2.00000
      5       1.7139      2.00000
      6       2.2700      2.00000
      7       3.2610      2.00000
      8       4.1916      2.00000
      9       4.6316      2.00000
     10       5.5023      2.00080
     11       6.7922     -0.00000
     12       7.2182     -0.00000
     13       8.6098     -0.00000
     14       8.7154     -0.00000
     15       9.8223     -0.00000
     16      10.2227     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7496      2.00000
      2      -3.3144      2.00000
      3      -2.8807      2.00000
      4      -1.4709      2.00000
      5       1.5344      2.00000
      6       2.5271      2.00000
      7       3.0593      2.00000
      8       3.4590      2.00000
      9       4.1353      2.00000
     10       4.8955      2.00000
     11       7.1433     -0.00000
     12       7.6113     -0.00000
     13       8.4688     -0.00000
     14       9.2857     -0.00000
     15       9.3545     -0.00000
     16      10.1994     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0530      2.00000
      2      -4.0530      2.00000
      3      -2.1911      2.00000
      4      -2.1911      2.00000
      5       1.9327      2.00000
      6       1.9327      2.00000
      7       3.4127      2.00000
      8       3.4127      2.00000
      9       4.0761      2.00000
     10       4.0761      2.00000
     11       7.6707     -0.00000
     12       7.6707     -0.00000
     13       8.5912     -0.00000
     14       8.5912     -0.00000
     15       9.9417     -0.00000
     16       9.9417     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3916      2.00000
      2      -3.8506      2.00000
      3      -2.9781      2.00000
      4      -0.8064      2.00000
      5       1.9452      2.00000
      6       3.8546      2.00000
      7       4.0982      2.00000
      8       4.6494      2.00000
      9       5.0347      2.00000
     10       6.1836      0.09404
     11       6.2966     -0.07078
     12       6.7774     -0.00000
     13       7.4323     -0.00000
     14       8.3704     -0.00000
     15       8.6572     -0.00000
     16      10.3676     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2821      2.00000
      2      -3.7435      2.00000
      3      -2.9622      2.00000
      4      -0.8403      2.00000
      5       2.0290      2.00000
      6       2.6785      2.00000
      7       4.0167      2.00000
      8       4.2561      2.00000
      9       4.9772      2.00000
     10       5.8081      2.07067
     11       6.6907     -0.00005
     12       7.1475     -0.00000
     13       7.9681     -0.00000
     14       8.5396     -0.00000
     15       9.1567     -0.00000
     16      10.2985     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9625      2.00000
      2      -3.4553      2.00000
      3      -2.9591      2.00000
      4      -1.0264      2.00000
      5       1.5986      2.00000
      6       2.2224      2.00000
      7       3.1665      2.00000
      8       3.5523      2.00000
      9       4.3411      2.00000
     10       5.2915      2.00000
     11       7.0971     -0.00000
     12       7.6360     -0.00000
     13       9.0270     -0.00000
     14       9.2616     -0.00000
     15       9.6315     -0.00000
     16      10.1297     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4662      2.00000
      2      -3.3971      2.00000
      3      -2.7541      2.00000
      4      -1.4858      2.00000
      5       1.1263      2.00000
      6       1.9752      2.00000
      7       2.8807      2.00000
      8       3.1672      2.00000
      9       4.0062      2.00000
     10       4.3174      2.00000
     11       7.1601     -0.00000
     12       8.1905     -0.00000
     13       8.8623     -0.00000
     14       9.5744     -0.00000
     15      10.3816     -0.00000
     16      10.7941     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8781      2.00000
      2      -3.8780      2.00000
      3      -2.1367      2.00000
      4      -2.1367      2.00000
      5       1.3322      2.00000
      6       1.3322      2.00000
      7       3.2101      2.00000
      8       3.2101      2.00000
      9       3.7364      2.00000
     10       3.7364      2.00000
     11       7.5747     -0.00000
     12       7.5747     -0.00000
     13       9.4317     -0.00000
     14       9.4317     -0.00000
     15      10.7110     -0.00000
     16      10.7110     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1808      2.00000
      2      -3.9433      2.00000
      3      -3.1199      2.00000
      4      -1.0229      2.00000
      5       2.0539      2.00000
      6       3.9284      2.00000
      7       4.0997      2.00000
      8       5.0420      2.00000
      9       5.2356      2.00000
     10       5.5069      2.00089
     11       6.4687     -0.01119
     12       6.8154     -0.00000
     13       7.3198     -0.00000
     14       8.1856     -0.00000
     15       8.4087     -0.00000
     16      10.1445     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0747      2.00000
      2      -3.8476      2.00000
      3      -3.0723      2.00000
      4      -1.0279      2.00000
      5       2.0866      2.00000
      6       2.9669      2.00000
      7       3.7645      2.00000
      8       4.1232      2.00000
      9       4.8828      2.00000
     10       6.0799      0.73003
     11       6.7942     -0.00000
     12       7.0587     -0.00000
     13       7.6833     -0.00000
     14       8.8262     -0.00000
     15       8.9762     -0.00000
     16      10.0678     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7679      2.00000
      2      -3.6065      2.00000
      3      -2.9488      2.00000
      4      -1.1308      2.00000
      5       1.6298      2.00000
      6       2.2227      2.00000
      7       2.9396      2.00000
      8       3.6112      2.00000
      9       4.1842      2.00000
     10       4.9280      2.00000
     11       7.2646     -0.00000
     12       8.3122     -0.00000
     13       8.8273     -0.00000
     14       9.1545     -0.00000
     15       9.5518     -0.00000
     16      10.5076     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3049      2.00000
      2      -3.4910      2.00000
      3      -2.6704      2.00000
      4      -1.5088      2.00000
      5       1.0436      2.00000
      6       1.6855      2.00000
      7       2.6684      2.00000
      8       3.3663      2.00000
      9       3.7826      2.00000
     10       4.1148      2.00000
     11       7.1652     -0.00000
     12       8.1289     -0.00000
     13       9.3746     -0.00000
     14       9.9477     -0.00000
     15      10.4390     -0.00000
     16      10.8274     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7992      2.00000
      2      -3.7992      2.00000
      3      -2.1125      2.00000
      4      -2.1125      2.00000
      5       1.1250      2.00000
      6       1.1250      2.00000
      7       2.9658      2.00000
      8       2.9658      2.00000
      9       3.7652      2.00000
     10       3.7652      2.00000
     11       7.4619     -0.00000
     12       7.4619     -0.00000
     13       9.8799     -0.00000
     14       9.8799     -0.00000
     15      10.9697     -0.00000
     16      10.9697     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.4168      2.00000
      2      -3.7122      2.00000
      3      -3.0913      2.00000
      4      -0.8371      2.00000
      5       1.9496      2.00000
      6       3.8008      2.00000
      7       4.1093      2.00000
      8       4.6332      2.00000
      9       5.2009      2.00000
     10       6.2791     -0.06941
     11       6.5143     -0.00471
     12       6.6224     -0.00037
     13       7.1873     -0.00000
     14       8.5475     -0.00000
     15       8.6653     -0.00000
     16       9.8174     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3065      2.00000
      2      -3.6079      2.00000
      3      -3.0658      2.00000
      4      -0.8810      2.00000
      5       1.9815      2.00000
      6       2.7709      2.00000
      7       3.9671      2.00000
      8       4.4421      2.00000
      9       4.8737      2.00000
     10       5.7179      2.04173
     11       6.6096     -0.00052
     12       7.4092     -0.00000
     13       8.1649     -0.00000
     14       8.3933     -0.00000
     15       8.9305     -0.00000
     16      10.0995     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9841      2.00000
      2      -3.3421      2.00000
      3      -3.0209      2.00000
      4      -1.0936      2.00000
      5       1.5803      2.00000
      6       2.4350      2.00000
      7       2.9653      2.00000
      8       3.5648      2.00000
      9       4.4276      2.00000
     10       5.1409      2.00000
     11       7.3456     -0.00000
     12       7.5464     -0.00000
     13       8.7427     -0.00000
     14       9.3443     -0.00000
     15       9.6391     -0.00000
     16      10.5682     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4825      2.00000
      2      -3.3913      2.00000
      3      -2.6998      2.00000
      4      -1.5363      2.00000
      5       1.1791      2.00000
      6       1.9709      2.00000
      7       2.7716      2.00000
      8       3.1933      2.00000
      9       4.0557      2.00000
     10       4.2072      2.00000
     11       7.3898     -0.00000
     12       8.1092     -0.00000
     13       8.7237     -0.00000
     14       9.9945     -0.00000
     15      10.2921     -0.00000
     16      10.6205     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8865      2.00000
      2      -3.8865      2.00000
      3      -2.1136      2.00000
      4      -2.1136      2.00000
      5       1.3241      2.00000
      6       1.3241      2.00000
      7       3.1651      2.00000
      8       3.1651      2.00000
      9       3.7219      2.00000
     10       3.7219      2.00000
     11       7.6981     -0.00000
     12       7.6981     -0.00000
     13       9.4858     -0.00000
     14       9.4858     -0.00000
     15      10.5353     -0.00000
     16      10.5353     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7635      2.00000
      2      -3.7804      2.00000
      3      -2.5112      2.00000
      4      -0.4556      2.00000
      5       1.8686      2.00000
      6       3.3962      2.00000
      7       3.6679      2.00000
      8       4.9563      2.00000
      9       5.0835      2.00000
     10       5.5703      2.00380
     11       7.0389     -0.00000
     12       7.3503     -0.00000
     13       7.4882     -0.00000
     14       8.4899     -0.00000
     15       9.2164     -0.00000
     16       9.8206     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6485      2.00000
      2      -3.6676      2.00000
      3      -2.5495      2.00000
      4      -0.5919      2.00000
      5       1.9408      2.00000
      6       2.5357      2.00000
      7       4.0470      2.00000
      8       4.5542      2.00000
      9       4.9510      2.00000
     10       5.6253      2.01100
     11       6.5543     -0.00198
     12       7.4572     -0.00000
     13       8.4294     -0.00000
     14       8.6110     -0.00000
     15       8.8731     -0.00000
     16      10.1465     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3090      2.00000
      2      -3.3371      2.00000
      3      -2.7684      2.00000
      4      -0.9841      2.00000
      5       1.7380      2.00000
      6       2.4129      2.00000
      7       3.2404      2.00000
      8       3.9667      2.00000
      9       4.8441      2.00000
     10       5.2668      2.00000
     11       6.6489     -0.00018
     12       7.8091     -0.00000
     13       8.3113     -0.00000
     14       8.7309     -0.00000
     15       9.8762     -0.00000
     16      10.2760     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7642      2.00000
      2      -3.3233      2.00000
      3      -2.8100      2.00000
      4      -1.5190      2.00000
      5       1.5514      2.00000
      6       2.6769      2.00000
      7       2.8992      2.00000
      8       3.3458      2.00000
      9       4.2933      2.00000
     10       4.6717      2.00000
     11       7.1508     -0.00000
     12       7.9087     -0.00000
     13       8.4688     -0.00000
     14       9.0834     -0.00000
     15       9.4327     -0.00000
     16      10.5098     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0627      2.00000
      2      -4.0627      2.00000
      3      -2.1632      2.00000
      4      -2.1632      2.00000
      5       1.8972      2.00000
      6       1.8972      2.00000
      7       3.4842      2.00000
      8       3.4842      2.00000
      9       3.9384      2.00000
     10       3.9384      2.00000
     11       7.9164     -0.00000
     12       7.9164     -0.00000
     13       8.3866     -0.00000
     14       8.3866     -0.00000
     15      10.1180     -0.00000
     16      10.1180     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -6.0028      2.00000
      2      -3.9539      2.00000
      3      -1.7345      2.00000
      4      -0.2812      2.00000
      5       2.0660      2.00000
      6       3.1205      2.00000
      7       3.1607      2.00000
      8       4.6358      2.00000
      9       4.8892      2.00000
     10       5.5064      2.00088
     11       7.3675     -0.00000
     12       7.8100     -0.00000
     13       8.1956     -0.00000
     14       8.3043     -0.00000
     15       9.6150     -0.00000
     16       9.8028     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8853      2.00000
      2      -3.8390      2.00000
      3      -1.8990      2.00000
      4      -0.4552      2.00000
      5       2.0890      2.00000
      6       2.6258      2.00000
      7       3.6699      2.00000
      8       4.0864      2.00000
      9       5.3537      2.00001
     10       5.3676      2.00002
     11       7.0170     -0.00000
     12       7.6429     -0.00000
     13       8.1651     -0.00000
     14       8.9795     -0.00000
     15       9.1627     -0.00000
     16      10.0192     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5361      2.00000
      2      -3.5020      2.00000
      3      -2.4603      2.00000
      4      -0.8676      2.00000
      5       2.0083      2.00000
      6       2.5520      2.00000
      7       3.7399      2.00000
      8       4.1527      2.00000
      9       4.7915      2.00000
     10       5.2368      2.00000
     11       6.6107     -0.00050
     12       7.7986     -0.00000
     13       8.3131     -0.00000
     14       8.6074     -0.00000
     15       8.8458     -0.00000
     16      10.2342     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9682      2.00000
      2      -3.3461      2.00000
      3      -2.9241      2.00000
      4      -1.4850      2.00000
      5       2.0723      2.00000
      6       2.9919      2.00000
      7       3.4166      2.00000
      8       4.1650      2.00000
      9       4.5033      2.00000
     10       4.7213      2.00000
     11       6.4940     -0.00702
     12       7.5584     -0.00000
     13       8.2273     -0.00000
     14       8.5496     -0.00000
     15       8.5859     -0.00000
     16       9.7989     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2113      2.00000
      2      -4.2113      2.00000
      3      -2.2362      2.00000
      4      -2.2362      2.00000
      5       2.6028      2.00000
      6       2.6028      2.00000
      7       3.6784      2.00000
      8       3.6784      2.00000
      9       4.5822      2.00000
     10       4.5822      2.00000
     11       6.7489     -0.00001
     12       6.7489     -0.00001
     13       8.6244     -0.00000
     14       8.6244     -0.00000
     15       8.9437     -0.00000
     16       8.9437     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.9253      2.00000
      2      -4.4287      2.00000
      3      -1.1930      2.00000
      4      -0.1581      2.00000
      5       2.7845      2.00000
      6       3.2043      2.00000
      7       3.2810      2.00000
      8       3.8420      2.00000
      9       4.4534      2.00000
     10       5.0148      2.00000
     11       7.3696     -0.00000
     12       7.6428     -0.00000
     13       8.4007     -0.00000
     14       9.2181     -0.00000
     15       9.5653     -0.00000
     16       9.6526     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8075      2.00000
      2      -4.3111      2.00000
      3      -1.4895      2.00000
      4      -0.3355      2.00000
      5       2.7192      2.00000
      6       3.0435      2.00000
      7       3.4365      2.00000
      8       4.0477      2.00000
      9       4.3588      2.00000
     10       5.1974      2.00000
     11       7.1694     -0.00000
     12       8.0804     -0.00000
     13       8.1960     -0.00000
     14       8.5079     -0.00000
     15       9.3974     -0.00000
     16       9.8353     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.4574      2.00000
      2      -3.9632      2.00000
      3      -2.2467      2.00000
      4      -0.9014      2.00000
      5       2.7365      2.00000
      6       3.1072      2.00000
      7       3.7417      2.00000
      8       4.3463      2.00000
      9       4.4147      2.00000
     10       5.4718      2.00036
     11       6.4405     -0.01786
     12       7.2086     -0.00000
     13       7.6003     -0.00000
     14       8.5963     -0.00000
     15       9.0132     -0.00000
     16       9.4809     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8866      2.00000
      2      -3.4442      2.00000
      3      -3.1395      2.00000
      4      -1.7418      2.00000
      5       3.1019      2.00000
      6       3.4866      2.00000
      7       4.1599      2.00000
      8       4.4767      2.00000
      9       4.6258      2.00000
     10       4.9193      2.00000
     11       6.2698     -0.06634
     12       6.4677     -0.01138
     13       6.9906     -0.00000
     14       8.0754     -0.00000
     15       8.3629     -0.00000
     16       8.5289     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1228      2.00000
      2      -4.1228      2.00000
      3      -2.6142      2.00000
      4      -2.6142      2.00000
      5       3.7023      2.00000
      6       3.7023      2.00000
      7       4.2641      2.00000
      8       4.2641      2.00000
      9       4.5933      2.00000
     10       4.5933      2.00000
     11       6.2192     -0.00703
     12       6.2192     -0.00703
     13       7.3445     -0.00000
     14       7.3445     -0.00000
     15       8.0787     -0.00000
     16       8.0787     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8346      2.00000
      2      -4.3780      2.00000
      3      -1.6018      2.00000
      4      -0.1885      2.00000
      5       2.6569      2.00000
      6       3.3135      2.00000
      7       3.4439      2.00000
      8       4.2290      2.00000
      9       4.5042      2.00000
     10       5.1742      2.00000
     11       6.8666     -0.00000
     12       7.8030     -0.00000
     13       8.5507     -0.00000
     14       8.5621     -0.00000
     15       9.1724     -0.00000
     16       9.5811     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7178      2.00000
      2      -4.2607      2.00000
      3      -1.7821      2.00000
      4      -0.3853      2.00000
      5       2.5618      2.00000
      6       2.8731      2.00000
      7       3.7274      2.00000
      8       4.0652      2.00000
      9       4.8543      2.00000
     10       5.3773      2.00002
     11       6.7758     -0.00000
     12       7.2424     -0.00000
     13       8.4732     -0.00000
     14       8.9848     -0.00000
     15       9.0536     -0.00000
     16       9.6802     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3713      2.00000
      2      -3.9137      2.00000
      3      -2.3484      2.00000
      4      -0.9368      2.00000
      5       2.2269      2.00000
      6       3.1300      2.00000
      7       3.5108      2.00000
      8       4.5308      2.00000
      9       4.8819      2.00000
     10       5.4233      2.00009
     11       6.3911     -0.03553
     12       6.6934     -0.00005
     13       8.2442     -0.00000
     14       8.4145     -0.00000
     15       8.8244     -0.00000
     16      10.0752     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8089      2.00000
      2      -3.3934      2.00000
      3      -3.1369      2.00000
      4      -1.7343      2.00000
      5       2.3772      2.00000
      6       3.4625      2.00000
      7       3.7619      2.00000
      8       4.2328      2.00000
      9       4.6958      2.00000
     10       5.0742      2.00000
     11       6.4207     -0.02404
     12       6.6964     -0.00004
     13       7.6338     -0.00000
     14       7.8354     -0.00000
     15       8.4584     -0.00000
     16       9.5292     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0636      2.00000
      2      -4.0636      2.00000
      3      -2.5835      2.00000
      4      -2.5835      2.00000
      5       2.9606      2.00000
      6       2.9606      2.00000
      7       4.1997      2.00000
      8       4.1997      2.00000
      9       4.5876      2.00000
     10       4.5876      2.00000
     11       6.6894     -0.00006
     12       6.6894     -0.00006
     13       7.4472     -0.00000
     14       7.4472     -0.00000
     15       8.7310     -0.00000
     16       8.7310     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5810      2.00000
      2      -4.2289      2.00000
      3      -2.3748      2.00000
      4      -0.5472      2.00000
      5       2.7077      2.00000
      6       3.6132      2.00000
      7       3.9145      2.00000
      8       4.6620      2.00000
      9       4.7459      2.00000
     10       5.6431      2.01489
     11       6.2177     -0.00388
     12       7.2492     -0.00000
     13       7.5434     -0.00000
     14       8.5151     -0.00000
     15       9.1213     -0.00000
     16       9.4037     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4673      2.00000
      2      -4.1128      2.00000
      3      -2.4223      2.00000
      4      -0.6658      2.00000
      5       2.5032      2.00000
      6       2.8464      2.00000
      7       3.8151      2.00000
      8       4.8100      2.00000
      9       5.1777      2.00000
     10       5.6283      2.01159
     11       6.2219     -0.01246
     12       6.5304     -0.00336
     13       8.1769     -0.00000
     14       8.8125     -0.00000
     15       9.0702     -0.00000
     16       9.5978     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1319      2.00000
      2      -3.7700      2.00000
      3      -2.6542      2.00000
      4      -1.0678      2.00000
      5       1.7798      2.00000
      6       2.7433      2.00000
      7       3.4942      2.00000
      8       4.2388      2.00000
      9       5.1180      2.00000
     10       5.4915      2.00061
     11       6.3970     -0.03304
     12       6.7214     -0.00002
     13       8.3178     -0.00000
     14       8.8819     -0.00000
     15       9.3284     -0.00000
     16       9.9850     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5960      2.00000
      2      -3.2585      2.00000
      3      -3.1507      2.00000
      4      -1.7297      2.00000
      5       1.5891      2.00000
      6       2.7247      2.00000
      7       3.0957      2.00000
      8       3.9880      2.00000
      9       4.4780      2.00000
     10       5.1980      2.00000
     11       6.7453     -0.00001
     12       7.2676     -0.00000
     13       8.2388     -0.00000
     14       8.6294     -0.00000
     15       9.1972     -0.00000
     16      10.4307     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9116      2.00000
      2      -3.9116      2.00000
      3      -2.5006      2.00000
      4      -2.5006      2.00000
      5       2.0039      2.00000
      6       2.0039      2.00000
      7       3.5375      2.00000
      8       3.5375      2.00000
      9       4.6595      2.00000
     10       4.6595      2.00000
     11       7.3203     -0.00000
     12       7.3203     -0.00000
     13       8.1078     -0.00000
     14       8.1078     -0.00000
     15       9.9496     -0.00000
     16       9.9496     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2155      2.00000
      2      -4.0925      2.00000
      3      -3.0518      2.00000
      4      -1.0414      2.00000
      5       2.9591      2.00000
      6       4.0494      2.00000
      7       4.5341      2.00000
      8       4.8044      2.00000
      9       4.9556      2.00000
     10       5.7529      2.05766
     11       6.2788     -0.06934
     12       6.4152     -0.02598
     13       6.7067     -0.00003
     14       8.0708     -0.00000
     15       8.5168     -0.00000
     16       9.2884     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1072      2.00000
      2      -3.9781      2.00000
      3      -3.0333      2.00000
      4      -1.0711      2.00000
      5       2.7551      2.00000
      6       2.9126      2.00000
      7       4.1094      2.00000
      8       4.6642      2.00000
      9       5.3350      2.00001
     10       5.6657      2.02121
     11       5.9435      1.76155
     12       6.5543     -0.00198
     13       7.7908     -0.00000
     14       8.3039     -0.00000
     15       9.0971     -0.00000
     16       9.5085     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7919      2.00000
      2      -3.6424      2.00000
      3      -3.0418      2.00000
      4      -1.2550      2.00000
      5       1.7157      2.00000
      6       2.3754      2.00000
      7       3.3883      2.00000
      8       3.9632      2.00000
      9       4.8772      2.00000
     10       5.3644      2.00002
     11       6.2157      0.00028
     12       7.5149     -0.00000
     13       8.8576     -0.00000
     14       9.2404     -0.00000
     15       9.4769     -0.00000
     16       9.7633     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3052      2.00000
      2      -3.2786      2.00000
      3      -3.0780      2.00000
      4      -1.7365      2.00000
      5       1.1897      2.00000
      6       1.9797      2.00000
      7       2.5367      2.00000
      8       3.7067      2.00000
      9       4.3845      2.00000
     10       5.1911      2.00000
     11       6.7713     -0.00000
     12       8.1165     -0.00000
     13       8.5476     -0.00000
     14       9.2305     -0.00000
     15      10.1127     -0.00000
     16      10.5281     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7363      2.00000
      2      -3.7363      2.00000
      3      -2.4192      2.00000
      4      -2.4192      2.00000
      5       1.3566      2.00000
      6       1.3566      2.00000
      7       2.8729      2.00000
      8       2.8729      2.00000
      9       4.8182      2.00000
     10       4.8182      2.00000
     11       7.4884     -0.00000
     12       7.4884     -0.00000
     13       8.8550     -0.00000
     14       8.8550     -0.00000
     15      10.6209     -0.00000
     16      10.6209     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9861      2.00000
      2      -4.0766      2.00000
      3      -3.3233      2.00000
      4      -1.2757      2.00000
      5       3.1005      2.00000
      6       4.3204      2.00000
      7       4.8499      2.00000
      8       4.8764      2.00000
      9       5.2187      2.00000
     10       5.3755      2.00002
     11       5.8914      1.96975
     12       6.3348     -0.06071
     13       6.9443     -0.00000
     14       7.5633     -0.00000
     15       8.2464     -0.00000
     16       9.0424     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8818      2.00000
      2      -3.9662      2.00000
      3      -3.2804      2.00000
      4      -1.2763      2.00000
      5       2.8134      2.00000
      6       3.1851      2.00000
      7       4.0947      2.00000
      8       4.5186      2.00000
      9       5.0991      2.00000
     10       5.7901      2.06982
     11       5.9688      1.61224
     12       6.9181     -0.00000
     13       7.2220     -0.00000
     14       8.5318     -0.00000
     15       8.9773     -0.00000
     16       9.1692     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5816      2.00000
      2      -3.6529      2.00000
      3      -3.1921      2.00000
      4      -1.3696      2.00000
      5       1.8028      2.00000
      6       2.2565      2.00000
      7       3.0966      2.00000
      8       4.2044      2.00000
      9       4.6038      2.00000
     10       5.1331      2.00000
     11       6.3076     -0.06933
     12       8.2310     -0.00000
     13       8.4463     -0.00000
     14       9.1701     -0.00000
     15       9.7106     -0.00000
     16      10.0524     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1338      2.00000
      2      -3.3846      2.00000
      3      -2.9917      2.00000
      4      -1.7509      2.00000
      5       1.1189      2.00000
      6       1.6668      2.00000
      7       2.3406      2.00000
      8       3.4461      2.00000
      9       4.5090      2.00000
     10       5.1210      2.00000
     11       6.8413     -0.00000
     12       8.1523     -0.00000
     13       8.9715     -0.00000
     14       9.5987     -0.00000
     15       9.9664     -0.00000
     16      10.5807     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6567      2.00000
      2      -3.6567      2.00000
      3      -2.3834      2.00000
      4      -2.3834      2.00000
      5       1.1323      2.00000
      6       1.1323      2.00000
      7       2.6045      2.00000
      8       2.6045      2.00000
      9       4.8871      2.00000
     10       4.8871      2.00000
     11       7.4987     -0.00000
     12       7.4987     -0.00000
     13       9.2648     -0.00000
     14       9.2648     -0.00000
     15      10.4231     -0.00000
     16      10.4231     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.2400      2.00000
      2      -4.0120      2.00000
      3      -3.1076      2.00000
      4      -1.0569      2.00000
      5       2.9541      2.00000
      6       3.9908      2.00000
      7       4.4936      2.00000
      8       4.9262      2.00000
      9       5.0325      2.00000
     10       5.7131      2.03956
     11       6.2272     -0.02231
     12       6.6181     -0.00042
     13       6.6681     -0.00010
     14       8.0119     -0.00000
     15       8.5230     -0.00000
     16       9.0664     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1308      2.00000
      2      -3.8994      2.00000
      3      -3.0841      2.00000
      4      -1.0912      2.00000
      5       2.5532      2.00000
      6       3.2165      2.00000
      7       4.0884      2.00000
      8       4.6755      2.00000
      9       5.0858      2.00000
     10       5.6783      2.02546
     11       6.0679      0.82791
     12       6.6956     -0.00005
     13       7.9243     -0.00000
     14       8.2256     -0.00000
     15       8.8747     -0.00000
     16       9.4223     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8125      2.00000
      2      -3.5695      2.00000
      3      -3.0781      2.00000
      4      -1.2876      2.00000
      5       1.6791      2.00000
      6       2.5131      2.00000
      7       3.2958      2.00000
      8       3.9983      2.00000
      9       4.8552      2.00000
     10       5.1851      2.00000
     11       6.4394     -0.01819
     12       7.5889     -0.00000
     13       8.7371     -0.00000
     14       9.0046     -0.00000
     15       9.3886     -0.00000
     16      10.1688     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3200      2.00000
      2      -3.2736      2.00000
      3      -3.0445      2.00000
      4      -1.7616      2.00000
      5       1.2129      2.00000
      6       1.9964      2.00000
      7       2.4839      2.00000
      8       3.6850      2.00000
      9       4.3895      2.00000
     10       5.1338      2.00000
     11       6.9255     -0.00000
     12       7.8191     -0.00000
     13       8.9451     -0.00000
     14       9.3892     -0.00000
     15       9.9867     -0.00000
     16      10.2701     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7436      2.00000
      2      -3.7436      2.00000
      3      -2.4041      2.00000
      4      -2.4041      2.00000
      5       1.3570      2.00000
      6       1.3570      2.00000
      7       2.8396      2.00000
      8       2.8396      2.00000
      9       4.8185      2.00000
     10       4.8185      2.00000
     11       7.4282     -0.00000
     12       7.4282     -0.00000
     13       9.3169     -0.00000
     14       9.3169     -0.00000
     15      10.0680     -0.00000
     16      10.0680     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5989      2.00000
      2      -4.1760      2.00000
      3      -2.4132      2.00000
      4      -0.5679      2.00000
      5       2.7279      2.00000
      6       3.5755      2.00000
      7       3.8106      2.00000
      8       4.7455      2.00000
      9       5.0609      2.00000
     10       5.3118      2.00000
     11       6.4416     -0.01758
     12       7.4422     -0.00000
     13       7.4441     -0.00000
     14       8.2243     -0.00000
     15       9.1519     -0.00000
     16       9.3888     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4847      2.00000
      2      -4.0615      2.00000
      3      -2.4515      2.00000
      4      -0.6976      2.00000
      5       2.3801      2.00000
      6       3.0672      2.00000
      7       3.8896      2.00000
      8       4.5459      2.00000
      9       5.2046      2.00000
     10       5.5318      2.00162
     11       6.4591     -0.01320
     12       6.6407     -0.00023
     13       8.2851     -0.00000
     14       8.6992     -0.00000
     15       8.7713     -0.00000
     16       9.6255     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1477      2.00000
      2      -3.7251      2.00000
      3      -2.6607      2.00000
      4      -1.1156      2.00000
      5       1.7815      2.00000
      6       2.7913      2.00000
      7       3.6565      2.00000
      8       4.0730      2.00000
      9       5.1364      2.00000
     10       5.1973      2.00000
     11       6.3552     -0.05182
     12       7.2282     -0.00000
     13       8.2999     -0.00000
     14       8.5650     -0.00000
     15       9.6548     -0.00000
     16       9.7726     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6087      2.00000
      2      -3.2690      2.00000
      3      -3.1028      2.00000
      4      -1.7521      2.00000
      5       1.6035      2.00000
      6       2.7316      2.00000
      7       3.0591      2.00000
      8       3.9801      2.00000
      9       4.4793      2.00000
     10       5.1263      2.00000
     11       6.5594     -0.00177
     12       7.5751     -0.00000
     13       8.1840     -0.00000
     14       8.9062     -0.00000
     15       9.1827     -0.00000
     16      10.1494     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9198      2.00000
      2      -3.9198      2.00000
      3      -2.4828      2.00000
      4      -2.4828      2.00000
      5       1.9984      2.00000
      6       1.9984      2.00000
      7       3.4853      2.00000
      8       3.4853      2.00000
      9       4.6890      2.00000
     10       4.6890      2.00000
     11       7.1337     -0.00000
     12       7.1337     -0.00000
     13       8.4689     -0.00000
     14       8.4689     -0.00000
     15       9.8281     -0.00000
     16       9.8281     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.8434      2.00000
      2      -4.3537      2.00000
      3      -1.6267      2.00000
      4      -0.1942      2.00000
      5       2.6719      2.00000
      6       3.2958      2.00000
      7       3.3570      2.00000
      8       4.4281      2.00000
      9       4.5433      2.00000
     10       5.0143      2.00000
     11       7.0459     -0.00000
     12       7.9830     -0.00000
     13       8.1214     -0.00000
     14       8.4453     -0.00000
     15       9.5782     -0.00000
     16       9.6838     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7264      2.00000
      2      -4.2371      2.00000
      3      -1.7942      2.00000
      4      -0.4123      2.00000
      5       2.4894      2.00000
      6       3.1008      2.00000
      7       3.7496      2.00000
      8       3.8254      2.00000
      9       4.9526      2.00000
     10       5.3251      2.00000
     11       6.8389     -0.00000
     12       7.3603     -0.00000
     13       8.2507     -0.00000
     14       9.0833     -0.00000
     15       9.1556     -0.00000
     16       9.6671     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3793      2.00000
      2      -3.8930      2.00000
      3      -2.3448      2.00000
      4      -0.9711      2.00000
      5       2.2021      2.00000
      6       3.3167      2.00000
      7       3.6001      2.00000
      8       4.1651      2.00000
      9       4.9415      2.00000
     10       5.2757      2.00000
     11       6.5081     -0.00534
     12       6.8600     -0.00000
     13       8.3429     -0.00000
     14       8.5080     -0.00000
     15       8.6348     -0.00000
     16       9.9719     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8156      2.00000
      2      -3.3910      2.00000
      3      -3.1198      2.00000
      4      -1.7437      2.00000
      5       2.3348      2.00000
      6       3.6285      2.00000
      7       3.8808      2.00000
      8       4.0070      2.00000
      9       4.6260      2.00000
     10       5.0299      2.00000
     11       6.1624      0.18363
     12       7.0351     -0.00000
     13       7.5434     -0.00000
     14       8.1709     -0.00000
     15       8.3094     -0.00000
     16       9.4716     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0685      2.00000
      2      -4.0685      2.00000
      3      -2.5727      2.00000
      4      -2.5727      2.00000
      5       2.9281      2.00000
      6       2.9281      2.00000
      7       4.2227      2.00000
      8       4.2227      2.00000
      9       4.6209      2.00000
     10       4.6209      2.00000
     11       6.3935     -0.03451
     12       6.3935     -0.03451
     13       7.8346     -0.00000
     14       7.8346     -0.00000
     15       8.6370     -0.00000
     16       8.6370     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.961 -67.634   0.033  -0.019  -0.000   0.053  -0.030  -0.000
-67.634 116.901  -0.055   0.031   0.000  -0.088   0.049   0.000
  0.033  -0.055   9.219   0.001  -0.000  14.682   0.002  -0.000
 -0.019   0.031   0.001   9.221  -0.000   0.002  14.686  -0.000
 -0.000   0.000  -0.000  -0.000   9.220  -0.000  -0.000  14.684
  0.053  -0.088  14.682   0.002  -0.000  23.391   0.004  -0.000
 -0.030   0.049   0.002  14.686  -0.000   0.004  23.398  -0.000
 -0.000   0.000  -0.000  -0.000  14.684  -0.000  -0.000  23.395
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.003   0.004   0.000  -0.005   0.007   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.004   0.000
 -0.000   0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.005
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.968   0.009  -0.113   0.061  -0.000   0.018  -0.010   0.000   0.000   0.002  -0.001   0.000   0.002
  0.009   0.006   0.052  -0.030  -0.000  -0.013   0.008  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.113   0.052   2.676  -0.022   0.000  -0.660  -0.013   0.000   0.000  -0.000  -0.044   0.000  -0.013
  0.061  -0.030  -0.022   2.527   0.000  -0.013  -0.632  -0.000   0.000   0.054  -0.113   0.000   0.005
  0.000  -0.000   0.000  -0.000   2.690   0.000   0.000  -0.686   0.121   0.000   0.000   0.012   0.000
  0.018  -0.013  -0.660  -0.013   0.000   0.193   0.008  -0.000   0.000   0.001   0.010   0.000   0.004
 -0.010   0.008  -0.013  -0.632   0.000   0.008   0.186   0.000   0.000  -0.013   0.027   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.686   0.000   0.000   0.204  -0.029   0.000   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.121  -0.000  -0.000  -0.029   0.017   0.000   0.000   0.003   0.000
  0.002   0.000  -0.000   0.054   0.000   0.001  -0.013   0.000   0.000   0.008  -0.003   0.000   0.001
 -0.001  -0.000  -0.044  -0.113   0.000   0.010   0.027   0.000  -0.000  -0.003   0.016  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.012   0.000   0.000  -0.001   0.003   0.000   0.000   0.007   0.000
  0.002   0.000  -0.013   0.005   0.000   0.004  -0.001  -0.000   0.000   0.001  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.20452    -7.20452    -7.20452
  Ewald    -181.55971  -205.22073  -231.82598    -0.00000    -2.25266    -0.00000
  Hartree    26.25220    16.48201    -2.05756    -0.00000    -1.93586    -0.00000
  E(xc)     -79.84379   -79.90198   -79.95072    -0.00000    -0.02698     0.00000
  Local    -152.96874  -121.50763   -76.41546     0.00000     3.62484    -0.00000
  n-local   331.30692   331.61033   331.56365     0.32012     0.47088    -0.48499
  augment   -68.53003   -68.79869   -68.81835     0.00000    -0.12402     0.00000
  Kinetic   132.58866   134.14586   134.88758     0.73360     0.10372    -0.20273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04101    -0.39534     0.17863     0.00000    -0.14007     0.00000
  in kB       0.49645    -4.78548     2.16222     0.00000    -1.69548     0.00000
  external pressure =       -0.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.36
      direct lattice vectors                 reciprocal lattice vectors
     4.299385290  0.000000000  0.000000000     0.232591390  0.000000000  0.000000000
     0.000000000  4.684082758 -0.560163305     0.000000000  0.211351800 -0.017870998
     0.000000000  0.550176935  6.506681149     0.000000000  0.018195378  0.152149660

  length of vectors
     4.299385290  4.717458448  6.529900017     0.232591390  0.212106002  0.153233778


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.371E-13 0.958E+01 -.244E+02   0.557E-14 -.142E+02 0.269E+02   0.000E+00 0.469E+01 -.239E+01   -.155E-14 -.268E-03 0.900E-03
   -.370E-13 -.116E+02 -.296E+02   -.620E-14 0.158E+02 0.338E+02   -.217E-18 -.419E+01 -.419E+01   0.133E-15 0.184E-04 0.180E-02
   -.466E-13 0.116E+02 0.296E+02   0.899E-15 -.158E+02 -.338E+02   0.217E-18 0.419E+01 0.419E+01   -.457E-15 -.184E-04 -.180E-02
   -.224E-13 -.958E+01 0.244E+02   -.101E-14 0.142E+02 -.269E+02   0.000E+00 -.469E+01 0.239E+01   0.856E-15 0.268E-03 -.900E-03
 -----------------------------------------------------------------------------------------------
   -.143E-12 0.136E-05 0.203E-04   -.741E-15 0.000E+00 -.107E-13   0.000E+00 0.888E-15 0.888E-15   -.101E-14 -.100E-08 -.616E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22454      3.66139      3.90896         0.000000      0.070575      0.137366
      1.07485      0.93101      4.91500         0.000000     -0.017702      0.075166
      3.22454      4.30325      1.03152         0.000000      0.017702     -0.075166
      1.07485      1.57287      2.03756         0.000000     -0.070575     -0.137366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.15730242 eV

  energy  without entropy=      -16.16095311  energy(sigma->0) =      -16.15851932
 
 d Force = 0.3603456E-02[ 0.316E-02, 0.404E-02]  d Energy = 0.4865371E-02-0.126E-02
 d Force = 0.7760857E+00[ 0.763E+00, 0.789E+00]  d Ewald  = 0.7618702E+00 0.142E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004865  1 .order   -0.004869   -0.005516   -0.004222
  (g-gl).g = 0.809E-02      g.g   = 0.814E-02  gl.gl    = 0.900E-02
 g(Force)  = 0.426E-02   g(Stress)= 0.388E-02 ortho     =-0.130E-03
 gamma     =   0.89873
 trial     =   0.68776
 opt step  =   2.75104  (harmonic =   2.93019) maximal distance =0.04084559
 next E    =   -16.164188   (d E  =  -0.01175)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0171: real time    0.0171
     LOOP+:  cpu time    4.6159: real time    4.6902


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8714: real time    0.8830
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8861: real time    0.9055

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3928342E-02  (-0.2172291E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1984775 magnetization 

 Broyden mixing:
  rms(total) = 0.38433E-01    rms(broyden)= 0.38428E-01
  rms(prec ) = 0.74309E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19290441
  Ewald energy   TEWEN  =      -620.70566134
  -Hartree energ DENC   =       -38.59056428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02257059
  PAW double counting   =      1135.55291581     -919.92600637
  entropy T*S    EENTRO =         0.00336845
  eigenvalues    EBANDS =        18.91740878
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16123040 eV

  energy without entropy =      -16.16459885  energy(sigma->0) =      -16.16235322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0284: real time    1.0716
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0422: real time    1.0956

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) :-0.4626846E-02  (-0.8147636E-02)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2040128 magnetization 

 Broyden mixing:
  rms(total) = 0.23441E-01    rms(broyden)= 0.23441E-01
  rms(prec ) = 0.45685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4614
  1.4614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19290441
  Ewald energy   TEWEN  =      -620.70566134
  -Hartree energ DENC   =       -38.51961368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02401074
  PAW double counting   =      1130.29291548     -914.65961877
  entropy T*S    EENTRO =         0.00340752
  eigenvalues    EBANDS =        18.83684514
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16585725 eV

  energy without entropy =      -16.16926477  energy(sigma->0) =      -16.16699309


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8938: real time    0.8960
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9077: real time    0.9187

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.1540292E-02  (-0.3595092E-03)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2040920 magnetization 

 Broyden mixing:
  rms(total) = 0.73091E-02    rms(broyden)= 0.73090E-02
  rms(prec ) = 0.13797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7044
  1.0439  2.3650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19290441
  Ewald energy   TEWEN  =      -620.70566134
  -Hartree energ DENC   =       -38.48762692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02813561
  PAW double counting   =      1124.63395241     -908.99719351
  entropy T*S    EENTRO =         0.00346411
  eigenvalues    EBANDS =        18.80700476
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16431696 eV

  energy without entropy =      -16.16778107  energy(sigma->0) =      -16.16547166


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0171
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0322: real time    1.0424
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0710

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.5778011E-04  (-0.6176860E-04)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2039282 magnetization 

 Broyden mixing:
  rms(total) = 0.28743E-02    rms(broyden)= 0.28743E-02
  rms(prec ) = 0.46101E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4967
  2.5028  0.9936  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19290441
  Ewald energy   TEWEN  =      -620.70566134
  -Hartree energ DENC   =       -38.49547122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02937402
  PAW double counting   =      1123.46440193     -907.82671917
  entropy T*S    EENTRO =         0.00346081
  eigenvalues    EBANDS =        18.81522469
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16425918 eV

  energy without entropy =      -16.16771999  energy(sigma->0) =      -16.16541278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8804: real time    0.8819
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8851: real time    0.8955

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.3543176E-05  (-0.4470510E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2039282 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.19290441
  Ewald energy   TEWEN  =      -620.70566134
  -Hartree energ DENC   =       -38.49864330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.02989846
  PAW double counting   =      1122.77282048     -907.13480299
  entropy T*S    EENTRO =         0.00345971
  eigenvalues    EBANDS =        18.81858404
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16426272 eV

  energy without entropy =      -16.16772243  energy(sigma->0) =      -16.16541595


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.8867       2 -86.9089       3 -86.9089       4 -86.8867
 
 
 
 E-fermi :   5.9859     XC(G=0):  -9.0979     alpha+bet :-10.8012


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1187      2.00000
      2      -3.7519      2.00000
      3      -1.3296      2.00000
      4      -0.6348      2.00000
      5       2.0164      2.00000
      6       2.9107      2.00000
      7       3.2449      2.00000
      8       4.2587      2.00000
      9       4.9523      2.00000
     10       5.2663      2.00000
     11       7.7420     -0.00000
     12       7.7727     -0.00000
     13       8.8959     -0.00000
     14       9.0169     -0.00000
     15       9.2355     -0.00000
     16       9.3224     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0019      2.00000
      2      -3.6385      2.00000
      3      -1.6498      2.00000
      4      -0.6483      2.00000
      5       1.9355      2.00000
      6       2.8727      2.00000
      7       3.1967      2.00000
      8       4.4378      2.00000
      9       4.8875      2.00000
     10       5.0799      2.00000
     11       7.6764     -0.00000
     12       7.9785     -0.00000
     13       8.5736     -0.00000
     14       8.9420     -0.00000
     15       9.0796     -0.00000
     16       9.7118     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6543      2.00000
      2      -3.3053      2.00000
      3      -2.4405      2.00000
      4      -0.8143      2.00000
      5       1.7432      2.00000
      6       3.0033      2.00000
      7       3.3318      2.00000
      8       4.1511      2.00000
      9       4.8860      2.00000
     10       5.0279      2.00000
     11       7.1950     -0.00000
     12       7.2972     -0.00000
     13       8.6067     -0.00000
     14       9.0474     -0.00000
     15       9.2128     -0.00000
     16       9.7272     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0865      2.00000
      2      -3.4124      2.00000
      3      -2.7529      2.00000
      4      -1.3336      2.00000
      5       1.8599      2.00000
      6       3.1561      2.00000
      7       3.5590      2.00000
      8       3.7824      2.00000
      9       4.7489      2.00000
     10       5.0196      2.00000
     11       6.6729     -0.00001
     12       6.7664     -0.00000
     13       8.5673     -0.00000
     14       8.7459     -0.00000
     15       9.1589     -0.00000
     16       9.1906     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3218      2.00000
      2      -4.3218      2.00000
      3      -2.0630      2.00000
      4      -2.0630      2.00000
      5       2.4111      2.00000
      6       2.4111      2.00000
      7       4.0641      2.00000
      8       4.0641      2.00000
      9       4.5374      2.00000
     10       4.5374      2.00000
     11       6.6817     -0.00001
     12       6.6817     -0.00001
     13       8.3078     -0.00000
     14       8.3078     -0.00000
     15       9.2444     -0.00000
     16       9.2444     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0362      2.00000
      2      -3.7003      2.00000
      3      -1.7563      2.00000
      4      -0.4762      2.00000
      5       1.8324      2.00000
      6       3.0074      2.00000
      7       3.3115      2.00000
      8       4.6412      2.00000
      9       5.0096      2.00000
     10       5.0706      2.00000
     11       7.6710     -0.00000
     12       7.8532     -0.00000
     13       8.2968     -0.00000
     14       8.9805     -0.00000
     15       9.3394     -0.00000
     16       9.3681     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9202      2.00000
      2      -3.5874      2.00000
      3      -1.9395      2.00000
      4      -0.5735      2.00000
      5       1.7873      2.00000
      6       2.5989      2.00000
      7       3.7524      2.00000
      8       4.2048      2.00000
      9       4.8527      2.00000
     10       5.4374      2.00073
     11       7.0014     -0.00000
     12       7.9104     -0.00000
     13       8.7692     -0.00000
     14       9.0250     -0.00000
     15       9.1612     -0.00000
     16       9.7160     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5757      2.00000
      2      -3.2553      2.00000
      3      -2.5310      2.00000
      4      -0.8358      2.00000
      5       1.7742      2.00000
      6       2.2951      2.00000
      7       3.8307      2.00000
      8       4.2951      2.00000
      9       4.4080      2.00000
     10       5.1305      2.00000
     11       6.7577     -0.00000
     12       7.8283     -0.00000
     13       8.5918     -0.00000
     14       8.8410     -0.00000
     15       9.2747     -0.00000
     16      10.1209     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0150      2.00000
      2      -3.3944      2.00000
      3      -2.7170      2.00000
      4      -1.3417      2.00000
      5       1.8879      2.00000
      6       2.5433      2.00000
      7       3.2068      2.00000
      8       4.0890      2.00000
      9       4.4683      2.00000
     10       4.8288      2.00000
     11       6.7672     -0.00000
     12       7.4761     -0.00000
     13       8.3388     -0.00000
     14       8.6553     -0.00000
     15       9.2004     -0.00000
     16       9.9395     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2664      2.00000
      2      -4.2664      2.00000
      3      -2.0397      2.00000
      4      -2.0397      2.00000
      5       2.3718      2.00000
      6       2.3718      2.00000
      7       3.2635      2.00000
      8       3.2635      2.00000
      9       4.8205      2.00000
     10       4.8205      2.00000
     11       6.8773     -0.00000
     12       6.8773     -0.00000
     13       8.6751     -0.00000
     14       8.6751     -0.00000
     15       9.2874     -0.00000
     16       9.2874     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8006      2.00000
      2      -3.5920      2.00000
      3      -2.4608      2.00000
      4      -0.4445      2.00000
      5       1.5135      2.00000
      6       3.2840      2.00000
      7       3.7706      2.00000
      8       4.2729      2.00000
      9       5.1372      2.00000
     10       5.6812      2.05319
     11       7.0952     -0.00000
     12       7.4001     -0.00000
     13       7.9863     -0.00000
     14       8.9295     -0.00000
     15       9.1305     -0.00000
     16       9.8320     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6873      2.00000
      2      -3.4812      2.00000
      3      -2.5170      2.00000
      4      -0.5539      2.00000
      5       1.5964      2.00000
      6       2.4496      2.00000
      7       3.9841      2.00000
      8       4.4749      2.00000
      9       4.6827      2.00000
     10       5.5877      2.01648
     11       6.6103     -0.00009
     12       7.8473     -0.00000
     13       8.4845     -0.00000
     14       8.7392     -0.00000
     15       9.3351     -0.00000
     16       9.9927     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3524      2.00000
      2      -3.1596      2.00000
      3      -2.7791      2.00000
      4      -0.8786      2.00000
      5       1.7987      2.00000
      6       1.8428      2.00000
      7       3.3354      2.00000
      8       4.0730      2.00000
      9       4.2685      2.00000
     10       5.3986      2.00027
     11       6.9024     -0.00000
     12       7.3837     -0.00000
     13       8.7513     -0.00000
     14       9.2605     -0.00000
     15       9.8147     -0.00000
     16      10.2803     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8148      2.00000
      2      -3.3785      2.00000
      3      -2.6292      2.00000
      4      -1.3637      2.00000
      5       1.5942      2.00000
      6       2.2430      2.00000
      7       2.7448      2.00000
      8       3.4969      2.00000
      9       3.8163      2.00000
     10       4.9437      2.00000
     11       7.1823     -0.00000
     12       7.5686     -0.00000
     13       8.5814     -0.00000
     14       9.3594     -0.00000
     15       9.7253     -0.00000
     16      10.6413     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1204      2.00000
      2      -4.1204      2.00000
      3      -1.9918      2.00000
      4      -1.9918      2.00000
      5       1.9303      2.00000
      6       1.9303      2.00000
      7       2.9028      2.00000
      8       2.9028      2.00000
      9       4.2073      2.00000
     10       4.2073      2.00000
     11       7.6490     -0.00000
     12       7.6490     -0.00000
     13       8.5719     -0.00000
     14       8.5719     -0.00000
     15      10.4177     -0.00000
     16      10.4177     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4693      2.00000
      2      -3.6708      2.00000
      3      -2.8859      2.00000
      4      -0.6579      2.00000
      5       1.4680      2.00000
      6       3.6591      2.00000
      7       3.6768      2.00000
      8       4.4550      2.00000
      9       5.1663      2.00000
     10       6.1958     -0.05910
     11       6.5687     -0.00030
     12       6.7437     -0.00000
     13       8.0044     -0.00000
     14       8.6993     -0.00000
     15       8.7309     -0.00000
     16      10.2449     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3605      2.00000
      2      -3.5774      2.00000
      3      -2.8666      2.00000
      4      -0.7082      2.00000
      5       1.5754      2.00000
      6       2.6096      2.00000
      7       3.6262      2.00000
      8       4.2156      2.00000
      9       4.9626      2.00000
     10       5.7365      2.07077
     11       6.7550     -0.00000
     12       7.7791     -0.00000
     13       7.9248     -0.00000
     14       8.6037     -0.00000
     15       9.4147     -0.00000
     16      10.1871     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0423      2.00000
      2      -3.3652      2.00000
      3      -2.8218      2.00000
      4      -0.9267      2.00000
      5       1.6205      2.00000
      6       1.8941      2.00000
      7       2.9829      2.00000
      8       3.6863      2.00000
      9       3.8596      2.00000
     10       5.4000      2.00028
     11       7.1689     -0.00000
     12       7.6103     -0.00000
     13       8.8271     -0.00000
     14       9.6026     -0.00000
     15       9.7663     -0.00000
     16      10.5663     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5459      2.00000
      2      -3.4462      2.00000
      3      -2.5375      2.00000
      4      -1.3715      2.00000
      5       1.2028      2.00000
      6       2.0234      2.00000
      7       2.5060      2.00000
      8       3.1542      2.00000
      9       3.5868      2.00000
     10       4.3773      2.00000
     11       6.9378     -0.00000
     12       7.9644     -0.00000
     13       8.9002     -0.00000
     14      10.4534     -0.00000
     15      10.6195     -0.00000
     16      10.9127     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9510      2.00000
      2      -3.9510      2.00000
      3      -1.9650      2.00000
      4      -1.9650      2.00000
      5       1.3999      2.00000
      6       1.3999      2.00000
      7       2.9931      2.00000
      8       2.9931      2.00000
      9       3.5838      2.00000
     10       3.5838      2.00000
     11       7.2666     -0.00000
     12       7.2666     -0.00000
     13       9.8726     -0.00000
     14       9.8726     -0.00000
     15      11.0410     -0.00000
     16      11.0410     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2649      2.00000
      2      -3.8817      2.00000
      3      -2.9092      2.00000
      4      -0.8042      2.00000
      5       1.5341      2.00000
      6       3.3826      2.00000
      7       3.9273      2.00000
      8       5.0568      2.00000
      9       5.1001      2.00000
     10       5.4616      2.00133
     11       6.5604     -0.00037
     12       7.1375     -0.00000
     13       7.7809     -0.00000
     14       8.5232     -0.00000
     15       8.5440     -0.00000
     16      10.3922     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1594      2.00000
      2      -3.7952      2.00000
      3      -2.8668      2.00000
      4      -0.8222      2.00000
      5       1.6304      2.00000
      6       2.7880      2.00000
      7       3.4394      2.00000
      8       3.8984      2.00000
      9       5.0107      2.00000
     10       6.1489      0.01238
     11       6.7651     -0.00000
     12       7.3146     -0.00000
     13       7.8811     -0.00000
     14       8.8180     -0.00000
     15       9.3749     -0.00000
     16      10.1215     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8539      2.00000
      2      -3.5894      2.00000
      3      -2.7553      2.00000
      4      -0.9580      2.00000
      5       1.6313      2.00000
      6       1.8873      2.00000
      7       2.8015      2.00000
      8       3.5198      2.00000
      9       3.8209      2.00000
     10       5.1643      2.00000
     11       7.1916     -0.00000
     12       8.4520     -0.00000
     13       8.5406     -0.00000
     14       9.0755     -0.00000
     15      10.1134     -0.00000
     16      10.7311     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3894      2.00000
      2      -3.5298      2.00000
      3      -2.4963      2.00000
      4      -1.3623      2.00000
      5       1.0745      2.00000
      6       1.7836      2.00000
      7       2.5214      2.00000
      8       3.2021      2.00000
      9       3.4594      2.00000
     10       4.0732      2.00000
     11       6.8273     -0.00000
     12       7.7630     -0.00000
     13       9.9293     -0.00000
     14      10.2321     -0.00000
     15      10.8249     -0.00000
     16      11.1660     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8713      2.00000
      2      -3.8713      2.00000
      3      -1.9647      2.00000
      4      -1.9647      2.00000
      5       1.2111      2.00000
      6       1.2111      2.00000
      7       3.0634      2.00000
      8       3.0634      2.00000
      9       3.3368      2.00000
     10       3.3368      2.00000
     11       7.0525     -0.00000
     12       7.0525     -0.00000
     13      10.7629     -0.00000
     14      10.7629     -0.00000
     15      11.0319     -0.00000
     16      11.0319     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0319      2.00000
      2      -4.0314      2.00000
      3      -1.2826      2.00000
      4      -0.4167      2.00000
      5       2.2578      2.00000
      6       3.0023      2.00000
      7       3.0837      2.00000
      8       4.1377      2.00000
      9       4.7355      2.00000
     10       5.7158      2.06684
     11       7.4492     -0.00000
     12       7.5135     -0.00000
     13       8.2098     -0.00000
     14       9.0455     -0.00000
     15       9.3048     -0.00000
     16       9.7588     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9153      2.00000
      2      -3.9170      2.00000
      3      -1.5923      2.00000
      4      -0.4948      2.00000
      5       2.1679      2.00000
      6       2.9337      2.00000
      7       3.1334      2.00000
      8       4.3343      2.00000
      9       4.6838      2.00000
     10       5.5173      2.00454
     11       7.5190     -0.00000
     12       7.8050     -0.00000
     13       8.0370     -0.00000
     14       8.6134     -0.00000
     15       9.2054     -0.00000
     16       9.9605     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5684      2.00000
      2      -3.5797      2.00000
      3      -2.3687      2.00000
      4      -0.8345      2.00000
      5       2.0497      2.00000
      6       3.0271      2.00000
      7       3.3885      2.00000
      8       4.4923      2.00000
      9       4.7737      2.00000
     10       4.9957      2.00000
     11       7.1903     -0.00000
     12       7.2879     -0.00000
     13       7.7976     -0.00000
     14       8.7411     -0.00000
     15       9.1563     -0.00000
     16       9.8257     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0020      2.00000
      2      -3.3500      2.00000
      3      -2.9998      2.00000
      4      -1.5065      2.00000
      5       2.2761      2.00000
      6       3.3247      2.00000
      7       3.7741      2.00000
      8       4.0603      2.00000
      9       4.6185      2.00000
     10       4.9969      2.00000
     11       6.5187     -0.00108
     12       6.6554     -0.00002
     13       8.0406     -0.00000
     14       8.4403     -0.00000
     15       8.6754     -0.00000
     16       9.2731     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2404      2.00000
      2      -4.2404      2.00000
      3      -2.3003      2.00000
      4      -2.3003      2.00000
      5       2.8598      2.00000
      6       2.8598      2.00000
      7       4.1233      2.00000
      8       4.1233      2.00000
      9       4.5859      2.00000
     10       4.5859      2.00000
     11       6.4590     -0.00413
     12       6.4590     -0.00413
     13       8.0160     -0.00000
     14       8.0160     -0.00000
     15       8.8648     -0.00000
     16       8.8648     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9409      2.00000
      2      -4.0050      2.00000
      3      -1.6782      2.00000
      4      -0.3052      2.00000
      5       2.0707      2.00000
      6       3.1124      2.00000
      7       3.2794      2.00000
      8       4.4484      2.00000
      9       4.7599      2.00000
     10       5.4936      2.00274
     11       7.1658     -0.00000
     12       7.5880     -0.00000
     13       8.4722     -0.00000
     14       8.5316     -0.00000
     15       9.3643     -0.00000
     16       9.4181     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8253      2.00000
      2      -3.8904      2.00000
      3      -1.8711      2.00000
      4      -0.4336      2.00000
      5       2.0565      2.00000
      6       2.5602      2.00000
      7       3.8393      2.00000
      8       4.0638      2.00000
      9       5.0847      2.00000
     10       5.4033      2.00030
     11       7.1037     -0.00000
     12       7.2712     -0.00000
     13       8.4657     -0.00000
     14       8.7492     -0.00000
     15       9.0605     -0.00000
     16       9.9816     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4819      2.00000
      2      -3.5521      2.00000
      3      -2.4632      2.00000
      4      -0.8311      2.00000
      5       2.1457      2.00000
      6       2.2043      2.00000
      7       3.8968      2.00000
      8       4.3891      2.00000
      9       4.8381      2.00000
     10       4.9802      2.00000
     11       6.6725     -0.00001
     12       7.5091     -0.00000
     13       8.1316     -0.00000
     14       8.4996     -0.00000
     15       9.1947     -0.00000
     16      10.2288     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9237      2.00000
      2      -3.3224      2.00000
      3      -2.9922      2.00000
      4      -1.5016      2.00000
      5       2.2578      2.00000
      6       2.5425      2.00000
      7       3.7630      2.00000
      8       4.0892      2.00000
      9       4.4091      2.00000
     10       4.9492      2.00000
     11       6.6046     -0.00011
     12       7.4020     -0.00000
     13       7.9053     -0.00000
     14       8.3408     -0.00000
     15       8.9994     -0.00000
     16       9.6747     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1801      2.00000
      2      -4.1801      2.00000
      3      -2.2859      2.00000
      4      -2.2859      2.00000
      5       2.7129      2.00000
      6       2.7129      2.00000
      7       3.4296      2.00000
      8       3.4296      2.00000
      9       4.8252      2.00000
     10       4.8252      2.00000
     11       6.7823     -0.00000
     12       6.7823     -0.00000
     13       8.3564     -0.00000
     14       8.3564     -0.00000
     15       8.9897     -0.00000
     16       8.9897     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6962      2.00000
      2      -3.9010      2.00000
      3      -2.3931      2.00000
      4      -0.4108      2.00000
      5       1.8608      2.00000
      6       3.4031      2.00000
      7       3.7624      2.00000
      8       4.6839      2.00000
      9       4.8717      2.00000
     10       5.4644      2.00142
     11       7.0607     -0.00000
     12       7.2303     -0.00000
     13       7.5058     -0.00000
     14       8.6514     -0.00000
     15       9.1380     -0.00000
     16       9.8209     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5835      2.00000
      2      -3.7876      2.00000
      3      -2.4540      2.00000
      4      -0.5286      2.00000
      5       1.9628      2.00000
      6       2.4623      2.00000
      7       3.9306      2.00000
      8       4.5386      2.00000
      9       5.0274      2.00000
     10       5.4801      2.00203
     11       6.5400     -0.00064
     12       7.2232     -0.00000
     13       8.3410     -0.00000
     14       8.7130     -0.00000
     15       9.0150     -0.00000
     16      10.0671     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2506      2.00000
      2      -3.4532      2.00000
      3      -2.7242      2.00000
      4      -0.9030      2.00000
      5       1.7240      2.00000
      6       2.2694      2.00000
      7       3.2987      2.00000
      8       4.1741      2.00000
      9       4.5354      2.00000
     10       5.5059      2.00358
     11       6.7962     -0.00000
     12       7.1961     -0.00000
     13       8.5797     -0.00000
     14       8.6463     -0.00000
     15       9.7245     -0.00000
     16      10.1663     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7172      2.00000
      2      -3.3019      2.00000
      3      -2.9138      2.00000
      4      -1.5053      2.00000
      5       1.5589      2.00000
      6       2.5321      2.00000
      7       3.0713      2.00000
      8       3.5010      2.00000
      9       4.0818      2.00000
     10       4.9153      2.00000
     11       7.1378     -0.00000
     12       7.5765     -0.00000
     13       8.4148     -0.00000
     14       9.2345     -0.00000
     15       9.2817     -0.00000
     16      10.1399     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0309      2.00000
      2      -4.0309      2.00000
      3      -2.2300      2.00000
      4      -2.2300      2.00000
      5       1.9593      2.00000
      6       1.9593      2.00000
      7       3.3987      2.00000
      8       3.3987      2.00000
      9       4.1098      2.00000
     10       4.1098      2.00000
     11       7.6231     -0.00000
     12       7.6231     -0.00000
     13       8.5689     -0.00000
     14       8.5689     -0.00000
     15       9.8581     -0.00000
     16       9.8581     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3579      2.00000
      2      -3.8667      2.00000
      3      -2.9346      2.00000
      4      -0.7726      2.00000
      5       1.9405      2.00000
      6       3.8068      2.00000
      7       3.9938      2.00000
      8       4.6565      2.00000
      9       4.9464      2.00000
     10       6.0994      0.19011
     11       6.2308     -0.07092
     12       6.7678     -0.00000
     13       7.4457     -0.00000
     14       8.3177     -0.00000
     15       8.6586     -0.00000
     16      10.3941     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2500      2.00000
      2      -3.7599      2.00000
      3      -2.9251      2.00000
      4      -0.8171      2.00000
      5       2.0224      2.00000
      6       2.6626      2.00000
      7       3.9853      2.00000
      8       4.1558      2.00000
      9       4.9442      2.00000
     10       5.8011      2.03067
     11       6.6310     -0.00005
     12       7.1524     -0.00000
     13       7.9049     -0.00000
     14       8.4968     -0.00000
     15       9.0975     -0.00000
     16      10.2814     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9349      2.00000
      2      -3.4670      2.00000
      3      -2.9455      2.00000
      4      -1.0304      2.00000
      5       1.6007      2.00000
      6       2.2337      2.00000
      7       3.1702      2.00000
      8       3.5530      2.00000
      9       4.2543      2.00000
     10       5.3089      2.00002
     11       7.1092     -0.00000
     12       7.5975     -0.00000
     13       8.9451     -0.00000
     14       9.1727     -0.00000
     15       9.5691     -0.00000
     16      10.0362     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4451      2.00000
      2      -3.3811      2.00000
      3      -2.7885      2.00000
      4      -1.5154      2.00000
      5       1.1524      2.00000
      6       2.0128      2.00000
      7       2.9179      2.00000
      8       3.1616      2.00000
      9       3.9932      2.00000
     10       4.2984      2.00000
     11       7.1457     -0.00000
     12       8.1285     -0.00000
     13       8.8103     -0.00000
     14       9.5259     -0.00000
     15      10.2769     -0.00000
     16      10.7222     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8626      2.00000
      2      -3.8626      2.00000
      3      -2.1756      2.00000
      4      -2.1756      2.00000
      5       1.3698      2.00000
      6       1.3698      2.00000
      7       3.2733      2.00000
      8       3.2733      2.00000
      9       3.6899      2.00000
     10       3.6899      2.00000
     11       7.5274     -0.00000
     12       7.5274     -0.00000
     13       9.3705     -0.00000
     14       9.3705     -0.00000
     15      10.6645     -0.00000
     16      10.6645     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.1683      2.00000
      2      -3.9150      2.00000
      3      -3.0883      2.00000
      4      -1.0004      2.00000
      5       2.0194      2.00000
      6       3.8853      2.00000
      7       4.0247      2.00000
      8       4.9812      2.00000
      9       5.1790      2.00000
     10       5.5041      2.00345
     11       6.4675     -0.00346
     12       6.7367     -0.00000
     13       7.2918     -0.00000
     14       8.1661     -0.00000
     15       8.3963     -0.00000
     16      10.1304     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0634      2.00000
      2      -3.8186      2.00000
      3      -3.0486      2.00000
      4      -1.0141      2.00000
      5       2.0525      2.00000
      6       2.9301      2.00000
      7       3.7189      2.00000
      8       4.1242      2.00000
      9       4.8451      2.00000
     10       6.0627      0.39997
     11       6.7073     -0.00000
     12       7.0560     -0.00000
     13       7.6696     -0.00000
     14       8.7582     -0.00000
     15       8.9122     -0.00000
     16      10.0310     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7597      2.00000
      2      -3.5728      2.00000
      3      -2.9516      2.00000
      4      -1.1405      2.00000
      5       1.6169      2.00000
      6       2.2407      2.00000
      7       2.9268      2.00000
      8       3.5996      2.00000
      9       4.1399      2.00000
     10       4.9438      2.00000
     11       7.2862     -0.00000
     12       8.2393     -0.00000
     13       8.7615     -0.00000
     14       9.1137     -0.00000
     15       9.4603     -0.00000
     16      10.4099     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2995      2.00000
      2      -3.4624      2.00000
      3      -2.6991      2.00000
      4      -1.5382      2.00000
      5       1.0688      2.00000
      6       1.7361      2.00000
      7       2.6920      2.00000
      8       3.3240      2.00000
      9       3.8143      2.00000
     10       4.0596      2.00000
     11       7.1856     -0.00000
     12       8.1144     -0.00000
     13       9.2990     -0.00000
     14       9.9125     -0.00000
     15      10.3174     -0.00000
     16      10.7505     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7901      2.00000
      2      -3.7901      2.00000
      3      -2.1441      2.00000
      4      -2.1441      2.00000
      5       1.1696      2.00000
      6       1.1696      2.00000
      7       3.0119      2.00000
      8       3.0119      2.00000
      9       3.7055      2.00000
     10       3.7055      2.00000
     11       7.4707     -0.00000
     12       7.4707     -0.00000
     13       9.8013     -0.00000
     14       9.8013     -0.00000
     15      10.9049     -0.00000
     16      10.9049     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3959      2.00000
      2      -3.7035      2.00000
      3      -3.0307      2.00000
      4      -0.8558      2.00000
      5       1.9042      2.00000
      6       3.7370      2.00000
      7       4.0971      2.00000
      8       4.6228      2.00000
      9       5.1362      2.00000
     10       6.2552     -0.06707
     11       6.5033     -0.00156
     12       6.6353     -0.00004
     13       7.1339     -0.00000
     14       8.5081     -0.00000
     15       8.6116     -0.00000
     16       9.7521     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2870      2.00000
      2      -3.5995      2.00000
      3      -3.0129      2.00000
      4      -0.9048      2.00000
      5       1.9402      2.00000
      6       2.7426      2.00000
      7       3.9304      2.00000
      8       4.4408      2.00000
      9       4.8800      2.00000
     10       5.6846      2.05475
     11       6.5621     -0.00036
     12       7.4026     -0.00000
     13       8.1184     -0.00000
     14       8.3779     -0.00000
     15       8.8537     -0.00000
     16      10.0140     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9684      2.00000
      2      -3.3254      2.00000
      3      -3.0005      2.00000
      4      -1.1251      2.00000
      5       1.5786      2.00000
      6       2.4174      2.00000
      7       2.9508      2.00000
      8       3.5674      2.00000
      9       4.4223      2.00000
     10       5.1120      2.00000
     11       7.3420     -0.00000
     12       7.5557     -0.00000
     13       8.7101     -0.00000
     14       9.3028     -0.00000
     15       9.5482     -0.00000
     16      10.4743     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4716      2.00000
      2      -3.3695      2.00000
      3      -2.7171      2.00000
      4      -1.5663      2.00000
      5       1.2084      2.00000
      6       2.0147      2.00000
      7       2.7803      2.00000
      8       3.1395      2.00000
      9       4.0331      2.00000
     10       4.1781      2.00000
     11       7.4409     -0.00000
     12       8.1562     -0.00000
     13       8.6949     -0.00000
     14       9.9204     -0.00000
     15      10.2192     -0.00000
     16      10.5267     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8770      2.00000
      2      -3.8770      2.00000
      3      -2.1383      2.00000
      4      -2.1383      2.00000
      5       1.3724      2.00000
      6       1.3724      2.00000
      7       3.1675      2.00000
      8       3.1675      2.00000
      9       3.6666      2.00000
     10       3.6666      2.00000
     11       7.7597     -0.00000
     12       7.7597     -0.00000
     13       9.4610     -0.00000
     14       9.4610     -0.00000
     15      10.4268     -0.00000
     16      10.4268     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.7277      2.00000
      2      -3.7730      2.00000
      3      -2.4615      2.00000
      4      -0.5170      2.00000
      5       1.8390      2.00000
      6       3.3498      2.00000
      7       3.6636      2.00000
      8       4.9805      2.00000
      9       5.0268      2.00000
     10       5.5811      2.01480
     11       7.0430     -0.00000
     12       7.3469     -0.00000
     13       7.4102     -0.00000
     14       8.4356     -0.00000
     15       9.1244     -0.00000
     16       9.7399     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6143      2.00000
      2      -3.6621      2.00000
      3      -2.5067      2.00000
      4      -0.6505      2.00000
      5       1.9086      2.00000
      6       2.5298      2.00000
      7       4.0230      2.00000
      8       4.5094      2.00000
      9       4.9576      2.00000
     10       5.6503      2.03902
     11       6.5236     -0.00096
     12       7.4724     -0.00000
     13       8.3795     -0.00000
     14       8.5565     -0.00000
     15       8.8023     -0.00000
     16      10.0469     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2793      2.00000
      2      -3.3370      2.00000
      3      -2.7437      2.00000
      4      -1.0298      2.00000
      5       1.7408      2.00000
      6       2.3898      2.00000
      7       3.2241      2.00000
      8       3.9612      2.00000
      9       4.8403      2.00000
     10       5.2245      2.00000
     11       6.6376     -0.00004
     12       7.8561     -0.00000
     13       8.3262     -0.00000
     14       8.7348     -0.00000
     15       9.7845     -0.00000
     16      10.1798     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7415      2.00000
      2      -3.3100      2.00000
      3      -2.8199      2.00000
      4      -1.5512      2.00000
      5       1.5827      2.00000
      6       2.6913      2.00000
      7       2.8570      2.00000
      8       3.3394      2.00000
      9       4.2527      2.00000
     10       4.6258      2.00000
     11       7.1647     -0.00000
     12       7.9821     -0.00000
     13       8.5254     -0.00000
     14       9.0659     -0.00000
     15       9.4223     -0.00000
     16      10.4233     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0475      2.00000
      2      -4.0475      2.00000
      3      -2.1843      2.00000
      4      -2.1843      2.00000
      5       1.9329      2.00000
      6       1.9329      2.00000
      7       3.4370      2.00000
      8       3.4370      2.00000
      9       3.9094      2.00000
     10       3.9094      2.00000
     11       7.9602     -0.00000
     12       7.9602     -0.00000
     13       8.4175     -0.00000
     14       8.4175     -0.00000
     15      10.0823     -0.00000
     16      10.0823     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.9572      2.00000
      2      -3.9442      2.00000
      3      -1.7154      2.00000
      4      -0.3544      2.00000
      5       2.0425      2.00000
      6       3.0857      2.00000
      7       3.1829      2.00000
      8       4.6858      2.00000
      9       4.8366      2.00000
     10       5.5103      2.00393
     11       7.3642     -0.00000
     12       7.7152     -0.00000
     13       8.1181     -0.00000
     14       8.2744     -0.00000
     15       9.5116     -0.00000
     16       9.7922     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8413      2.00000
      2      -3.8311      2.00000
      3      -1.8862      2.00000
      4      -0.5203      2.00000
      5       2.0594      2.00000
      6       2.6367      2.00000
      7       3.6674      2.00000
      8       4.0653      2.00000
      9       5.3346      2.00004
     10       5.3788      2.00015
     11       7.0069     -0.00000
     12       7.6571     -0.00000
     13       8.0937     -0.00000
     14       8.9194     -0.00000
     15       9.0732     -0.00000
     16       9.9824     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4970      2.00000
      2      -3.4989      2.00000
      3      -2.4561      2.00000
      4      -0.9169      2.00000
      5       1.9861      2.00000
      6       2.5748      2.00000
      7       3.7150      2.00000
      8       4.1124      2.00000
      9       4.7539      2.00000
     10       5.2605      2.00000
     11       6.6177     -0.00007
     12       7.8166     -0.00000
     13       8.3403     -0.00000
     14       8.5634     -0.00000
     15       8.8442     -0.00000
     16      10.1659     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9370      2.00000
      2      -3.3335      2.00000
      3      -2.9344      2.00000
      4      -1.5206      2.00000
      5       2.0664      2.00000
      6       3.0009      2.00000
      7       3.3811      2.00000
      8       4.1188      2.00000
      9       4.4986      2.00000
     10       4.6898      2.00000
     11       6.4932     -0.00196
     12       7.5663     -0.00000
     13       8.2595     -0.00000
     14       8.5824     -0.00000
     15       8.6646     -0.00000
     16       9.8013     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1902      2.00000
      2      -4.1902      2.00000
      3      -2.2574      2.00000
      4      -2.2574      2.00000
      5       2.5881      2.00000
      6       2.5881      2.00000
      7       3.6817      2.00000
      8       3.6817      2.00000
      9       4.5215      2.00000
     10       4.5215      2.00000
     11       6.7632     -0.00000
     12       6.7632     -0.00000
     13       8.6972     -0.00000
     14       8.6972     -0.00000
     15       8.9706     -0.00000
     16       8.9706     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.8477      2.00000
      2      -4.4694      2.00000
      3      -1.1791      2.00000
      4      -0.2422      2.00000
      5       2.8175      2.00000
      6       3.2011      2.00000
      7       3.3531      2.00000
      8       3.8661      2.00000
      9       4.3582      2.00000
     10       5.0516      2.00000
     11       7.3182     -0.00000
     12       7.5377     -0.00000
     13       8.3559     -0.00000
     14       9.1920     -0.00000
     15       9.4730     -0.00000
     16       9.5373     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7316      2.00000
      2      -4.3534      2.00000
      3      -1.4741      2.00000
      4      -0.4255      2.00000
      5       2.7527      2.00000
      6       3.0523      2.00000
      7       3.5147      2.00000
      8       4.0613      2.00000
      9       4.2890      2.00000
     10       5.2228      2.00000
     11       7.1085     -0.00000
     12       7.9895     -0.00000
     13       8.1405     -0.00000
     14       8.4667     -0.00000
     15       9.3333     -0.00000
     16       9.7326     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3866      2.00000
      2      -4.0102      2.00000
      3      -2.2240      2.00000
      4      -0.9949      2.00000
      5       2.7709      2.00000
      6       3.1195      2.00000
      7       3.8204      2.00000
      8       4.2907      2.00000
      9       4.4382      2.00000
     10       5.4764      2.00187
     11       6.4092     -0.01078
     12       7.2138     -0.00000
     13       7.5609     -0.00000
     14       8.4744     -0.00000
     15       8.9592     -0.00000
     16       9.4085     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8240      2.00000
      2      -3.4803      2.00000
      3      -3.1238      2.00000
      4      -1.8261      2.00000
      5       3.1292      2.00000
      6       3.4914      2.00000
      7       4.2222      2.00000
      8       4.4151      2.00000
      9       4.6768      2.00000
     10       4.9060      2.00000
     11       6.2934     -0.05188
     12       6.4948     -0.00189
     13       6.9521     -0.00000
     14       7.9776     -0.00000
     15       8.3103     -0.00000
     16       8.4929     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0713      2.00000
      2      -4.0713      2.00000
      3      -2.6850      2.00000
      4      -2.6850      2.00000
      5       3.7162      2.00000
      6       3.7162      2.00000
      7       4.2307      2.00000
      8       4.2307      2.00000
      9       4.6504      2.00000
     10       4.6504      2.00000
     11       6.2477     -0.06897
     12       6.2477     -0.06897
     13       7.2934     -0.00000
     14       7.2934     -0.00000
     15       8.0295     -0.00000
     16       8.0295     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7559      2.00000
      2      -4.4267      2.00000
      3      -1.5803      2.00000
      4      -0.2547      2.00000
      5       2.7186      2.00000
      6       3.3119      2.00000
      7       3.5094      2.00000
      8       4.2270      2.00000
      9       4.4002      2.00000
     10       5.1783      2.00000
     11       6.7539     -0.00000
     12       7.7017     -0.00000
     13       8.4957     -0.00000
     14       8.5265     -0.00000
     15       9.1652     -0.00000
     16       9.5214     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6408      2.00000
      2      -4.3109      2.00000
      3      -1.7610      2.00000
      4      -0.4588      2.00000
      5       2.6001      2.00000
      6       2.9185      2.00000
      7       3.7180      2.00000
      8       4.1158      2.00000
      9       4.7955      2.00000
     10       5.3585      2.00009
     11       6.6813     -0.00001
     12       7.1996     -0.00000
     13       8.3947     -0.00000
     14       8.9358     -0.00000
     15       8.9878     -0.00000
     16       9.6252     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2995      2.00000
      2      -3.9685      2.00000
      3      -2.3234      2.00000
      4      -1.0223      2.00000
      5       2.2612      2.00000
      6       3.1798      2.00000
      7       3.5311      2.00000
      8       4.5789      2.00000
      9       4.8305      2.00000
     10       5.4287      2.00059
     11       6.3587     -0.02419
     12       6.6382     -0.00004
     13       8.1921     -0.00000
     14       8.3740     -0.00000
     15       8.7274     -0.00000
     16       9.9837     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7455      2.00000
      2      -3.4359      2.00000
      3      -3.1209      2.00000
      4      -1.8198      2.00000
      5       2.4107      2.00000
      6       3.4980      2.00000
      7       3.7857      2.00000
      8       4.2448      2.00000
      9       4.7054      2.00000
     10       5.0929      2.00000
     11       6.4487     -0.00510
     12       6.6322     -0.00005
     13       7.6241     -0.00000
     14       7.7624     -0.00000
     15       8.3625     -0.00000
     16       9.4457     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0114      2.00000
      2      -4.0114      2.00000
      3      -2.6597      2.00000
      4      -2.6597      2.00000
      5       2.9828      2.00000
      6       2.9828      2.00000
      7       4.2415      2.00000
      8       4.2415      2.00000
      9       4.5891      2.00000
     10       4.5891      2.00000
     11       6.7178     -0.00000
     12       6.7178     -0.00000
     13       7.3677     -0.00000
     14       7.3677     -0.00000
     15       8.6516     -0.00000
     16       8.6516     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5061      2.00000
      2      -4.2887      2.00000
      3      -2.3241      2.00000
      4      -0.5924      2.00000
      5       2.7794      2.00000
      6       3.6071      2.00000
      7       3.9471      2.00000
      8       4.5461      2.00000
      9       4.7448      2.00000
     10       5.6017      2.02047
     11       6.1074      0.15301
     12       7.1630     -0.00000
     13       7.5321     -0.00000
     14       8.4284     -0.00000
     15       9.0710     -0.00000
     16       9.4063     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3941      2.00000
      2      -4.1742      2.00000
      3      -2.3755      2.00000
      4      -0.7204      2.00000
      5       2.5460      2.00000
      6       2.8852      2.00000
      7       3.7912      2.00000
      8       4.8054      2.00000
      9       5.1625      2.00000
     10       5.5930      2.01790
     11       6.1155      0.11915
     12       6.4958     -0.00185
     13       8.0912     -0.00000
     14       8.7412     -0.00000
     15       9.0281     -0.00000
     16       9.5521     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0639      2.00000
      2      -3.8361      2.00000
      3      -2.6148      2.00000
      4      -1.1410      2.00000
      5       1.8207      2.00000
      6       2.7664      2.00000
      7       3.5421      2.00000
      8       4.2479      2.00000
      9       5.0947      2.00000
     10       5.5035      2.00341
     11       6.2771     -0.05911
     12       6.7280     -0.00000
     13       8.2398     -0.00000
     14       8.7965     -0.00000
     15       9.2544     -0.00000
     16       9.9213     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5361      2.00000
      2      -3.3044      2.00000
      3      -3.1385      2.00000
      4      -1.8143      2.00000
      5       1.6384      2.00000
      6       2.7564      2.00000
      7       3.1243      2.00000
      8       4.0695      2.00000
      9       4.4479      2.00000
     10       5.2258      2.00000
     11       6.6303     -0.00005
     12       7.2630     -0.00000
     13       8.1318     -0.00000
     14       8.5883     -0.00000
     15       9.1039     -0.00000
     16      10.3906     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8619      2.00000
      2      -3.8619      2.00000
      3      -2.5831      2.00000
      4      -2.5831      2.00000
      5       2.0495      2.00000
      6       2.0495      2.00000
      7       3.5677      2.00000
      8       3.5677      2.00000
      9       4.6911      2.00000
     10       4.6911      2.00000
     11       7.2181     -0.00000
     12       7.2181     -0.00000
     13       8.0713     -0.00000
     14       8.0713     -0.00000
     15       9.8747     -0.00000
     16       9.8747     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1522      2.00000
      2      -4.1572      2.00000
      3      -2.9754      2.00000
      4      -1.0706      2.00000
      5       3.0232      2.00000
      6       4.0300      2.00000
      7       4.5126      2.00000
      8       4.6810      2.00000
      9       5.0145      2.00000
     10       5.6447      2.03659
     11       6.2248     -0.07063
     12       6.3316     -0.03465
     13       6.7211     -0.00000
     14       7.9723     -0.00000
     15       8.4682     -0.00000
     16       9.2780     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0455      2.00000
      2      -4.0443      2.00000
      3      -2.9617      2.00000
      4      -1.1099      2.00000
      5       2.7933      2.00000
      6       2.9179      2.00000
      7       4.0863      2.00000
      8       4.6535      2.00000
      9       5.3491      2.00006
     10       5.5994      2.01979
     11       5.8798      1.77247
     12       6.5163     -0.00114
     13       7.6960     -0.00000
     14       8.2369     -0.00000
     15       9.0268     -0.00000
     16       9.4551     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7349      2.00000
      2      -3.7123      2.00000
      3      -2.9843      2.00000
      4      -1.3178      2.00000
      5       1.7532      2.00000
      6       2.3850      2.00000
      7       3.4116      2.00000
      8       4.0159      2.00000
      9       4.8397      2.00000
     10       5.3968      2.00025
     11       6.0950      0.21163
     12       7.4915     -0.00000
     13       8.7795     -0.00000
     14       9.1321     -0.00000
     15       9.3970     -0.00000
     16       9.6926     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2550      2.00000
      2      -3.2497      2.00000
      3      -3.1398      2.00000
      4      -1.8186      2.00000
      5       1.2456      2.00000
      6       2.0286      2.00000
      7       2.5624      2.00000
      8       3.7263      2.00000
      9       4.4145      2.00000
     10       5.2224      2.00000
     11       6.6433     -0.00003
     12       8.0197     -0.00000
     13       8.4614     -0.00000
     14       9.2121     -0.00000
     15      10.0669     -0.00000
     16      10.4794     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6919      2.00000
      2      -3.6919      2.00000
      3      -2.5046      2.00000
      4      -2.5046      2.00000
      5       1.4201      2.00000
      6       1.4201      2.00000
      7       2.8945      2.00000
      8       2.8945      2.00000
      9       4.8556      2.00000
     10       4.8556      2.00000
     11       7.3521     -0.00000
     12       7.3521     -0.00000
     13       8.8096     -0.00000
     14       8.8096     -0.00000
     15      10.6187     -0.00000
     16      10.6187     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.9437      2.00000
      2      -4.1136      2.00000
      3      -3.2452      2.00000
      4      -1.3090      2.00000
      5       3.1331      2.00000
      6       4.2699      2.00000
      7       4.7498      2.00000
      8       4.9240      2.00000
      9       5.2278      2.00000
     10       5.3384      2.00005
     11       5.8243      1.98408
     12       6.3645     -0.02223
     13       6.8558     -0.00000
     14       7.4443     -0.00000
     15       8.1877     -0.00000
     16       8.9999     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8406      2.00000
      2      -4.0034      2.00000
      3      -3.2091      2.00000
      4      -1.3179      2.00000
      5       2.8135      2.00000
      6       3.1940      2.00000
      7       4.0701      2.00000
      8       4.5012      2.00000
      9       5.1879      2.00000
     10       5.7266      2.06948
     11       5.8963      1.68020
     12       6.8568     -0.00000
     13       7.1840     -0.00000
     14       8.3968     -0.00000
     15       8.9009     -0.00000
     16       9.1088     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5436      2.00000
      2      -3.6846      2.00000
      3      -3.1472      2.00000
      4      -1.4339      2.00000
      5       1.8205      2.00000
      6       2.2821      2.00000
      7       3.1295      2.00000
      8       4.1898      2.00000
      9       4.5704      2.00000
     10       5.2195      2.00000
     11       6.2233     -0.07046
     12       8.1669     -0.00000
     13       8.3785     -0.00000
     14       9.0284     -0.00000
     15       9.6580     -0.00000
     16       9.9566     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0985      2.00000
      2      -3.3388      2.00000
      3      -3.0552      2.00000
      4      -1.8332      2.00000
      5       1.1740      2.00000
      6       1.7331      2.00000
      7       2.3572      2.00000
      8       3.4388      2.00000
      9       4.5134      2.00000
     10       5.1764      2.00000
     11       6.7457     -0.00000
     12       8.0297     -0.00000
     13       8.9288     -0.00000
     14       9.6051     -0.00000
     15       9.9003     -0.00000
     16      10.5467     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6177      2.00000
      2      -3.6177      2.00000
      3      -2.4650      2.00000
      4      -2.4650      2.00000
      5       1.2063      2.00000
      6       1.2063      2.00000
      7       2.6125      2.00000
      8       2.6125      2.00000
      9       4.9120      2.00000
     10       4.9120      2.00000
     11       7.3853     -0.00000
     12       7.3853     -0.00000
     13       9.2661     -0.00000
     14       9.2661     -0.00000
     15      10.3907     -0.00000
     16      10.3907     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1922      2.00000
      2      -4.0564      2.00000
      3      -3.0185      2.00000
      4      -1.1147      2.00000
      5       2.9729      2.00000
      6       3.9474      2.00000
      7       4.4706      2.00000
      8       4.8306      2.00000
      9       5.1656      2.00000
     10       5.6722      2.04904
     11       6.1864     -0.05084
     12       6.5921     -0.00016
     13       6.6462     -0.00003
     14       7.8662     -0.00000
     15       8.4437     -0.00000
     16       8.9644     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0843      2.00000
      2      -3.9458      2.00000
      3      -3.0003      2.00000
      4      -1.1559      2.00000
      5       2.5607      2.00000
      6       3.2313      2.00000
      7       4.0137      2.00000
      8       4.6693      2.00000
      9       5.2164      2.00000
     10       5.6382      2.03381
     11       6.0209      0.70875
     12       6.6469     -0.00003
     13       7.8413     -0.00000
     14       8.1376     -0.00000
     15       8.7543     -0.00000
     16       9.3254     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7695      2.00000
      2      -3.6215      2.00000
      3      -3.0100      2.00000
      4      -1.3666      2.00000
      5       1.7139      2.00000
      6       2.5172      2.00000
      7       3.3333      2.00000
      8       3.9702      2.00000
      9       4.8013      2.00000
     10       5.2935      2.00001
     11       6.3949     -0.01379
     12       7.5339     -0.00000
     13       8.5999     -0.00000
     14       8.9610     -0.00000
     15       9.2898     -0.00000
     16      10.0986     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2812      2.00000
      2      -3.2242      2.00000
      3      -3.1081      2.00000
      4      -1.8445      2.00000
      5       1.2755      2.00000
      6       2.0498      2.00000
      7       2.4959      2.00000
      8       3.6602      2.00000
      9       4.3697      2.00000
     10       5.1987      2.00000
     11       6.8644     -0.00000
     12       7.7401     -0.00000
     13       8.8754     -0.00000
     14       9.3861     -0.00000
     15       9.9667     -0.00000
     16      10.2200     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7052      2.00000
      2      -3.7052      2.00000
      3      -2.4791      2.00000
      4      -2.4791      2.00000
      5       1.4317      2.00000
      6       1.4317      2.00000
      7       2.8283      2.00000
      8       2.8283      2.00000
      9       4.8322      2.00000
     10       4.8322      2.00000
     11       7.3550     -0.00000
     12       7.3550     -0.00000
     13       9.3280     -0.00000
     14       9.3280     -0.00000
     15      10.0257     -0.00000
     16      10.0257     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.5366      2.00000
      2      -4.2149      2.00000
      3      -2.3466      2.00000
      4      -0.6560      2.00000
      5       2.7617      2.00000
      6       3.5517      2.00000
      7       3.8210      2.00000
      8       4.6545      2.00000
      9       5.1182      2.00000
     10       5.3256      2.00003
     11       6.4436     -0.00564
     12       7.3622     -0.00000
     13       7.4495     -0.00000
     14       8.0836     -0.00000
     15       9.0557     -0.00000
     16       9.2244     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4240      2.00000
      2      -4.1023      2.00000
      3      -2.3899      2.00000
      4      -0.7886      2.00000
      5       2.4058      2.00000
      6       3.0992      2.00000
      7       3.8230      2.00000
      8       4.5275      2.00000
      9       5.3079      2.00002
     10       5.4992      2.00310
     11       6.4412     -0.00592
     12       6.6298     -0.00005
     13       8.1711     -0.00000
     14       8.5761     -0.00000
     15       8.6890     -0.00000
     16       9.5011     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0914      2.00000
      2      -3.7712      2.00000
      3      -2.6123      2.00000
      4      -1.2064      2.00000
      5       1.8293      2.00000
      6       2.7880      2.00000
      7       3.6486      2.00000
      8       4.0957      2.00000
      9       5.0694      2.00000
     10       5.2826      2.00001
     11       6.3423     -0.03026
     12       7.2059     -0.00000
     13       8.2708     -0.00000
     14       8.4241     -0.00000
     15       9.5955     -0.00000
     16       9.6916     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5590      2.00000
      2      -3.2822      2.00000
      3      -3.1060      2.00000
      4      -1.8350      2.00000
      5       1.6679      2.00000
      6       2.7455      2.00000
      7       3.0732      2.00000
      8       3.9949      2.00000
      9       4.4185      2.00000
     10       5.1796      2.00000
     11       6.5250     -0.00092
     12       7.5471     -0.00000
     13       8.1093     -0.00000
     14       8.9009     -0.00000
     15       9.1400     -0.00000
     16      10.1279     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8770      2.00000
      2      -3.8770      2.00000
      3      -2.5529      2.00000
      4      -2.5529      2.00000
      5       2.0606      2.00000
      6       2.0606      2.00000
      7       3.4576      2.00000
      8       3.4576      2.00000
      9       4.7028      2.00000
     10       4.7028      2.00000
     11       7.0958     -0.00000
     12       7.0958     -0.00000
     13       8.4335     -0.00000
     14       8.4335     -0.00000
     15       9.8159     -0.00000
     16       9.8159     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.7712      2.00000
      2      -4.3907      2.00000
      3      -1.5886      2.00000
      4      -0.2977      2.00000
      5       2.7120      2.00000
      6       3.2853      2.00000
      7       3.4071      2.00000
      8       4.4234      2.00000
      9       4.4527      2.00000
     10       5.0876      2.00000
     11       7.0505     -0.00000
     12       7.8512     -0.00000
     13       8.0582     -0.00000
     14       8.4266     -0.00000
     15       9.4156     -0.00000
     16       9.5846     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6559      2.00000
      2      -4.2758      2.00000
      3      -1.7596      2.00000
      4      -0.5136      2.00000
      5       2.5211      2.00000
      6       3.1511      2.00000
      7       3.7411      2.00000
      8       3.7871      2.00000
      9       4.9813      2.00000
     10       5.3329      2.00004
     11       6.8335     -0.00000
     12       7.3519     -0.00000
     13       8.1027     -0.00000
     14       9.0289     -0.00000
     15       9.0873     -0.00000
     16       9.4801     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3136      2.00000
      2      -3.9366      2.00000
      3      -2.3145      2.00000
      4      -1.0661      2.00000
      5       2.2474      2.00000
      6       3.3426      2.00000
      7       3.5847      2.00000
      8       4.1546      2.00000
      9       4.9451      2.00000
     10       5.3112      2.00002
     11       6.5329     -0.00076
     12       6.8258     -0.00000
     13       8.2188     -0.00000
     14       8.4542     -0.00000
     15       8.5924     -0.00000
     16       9.8944     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7577      2.00000
      2      -3.4208      2.00000
      3      -3.1076      2.00000
      4      -1.8268      2.00000
      5       2.3831      2.00000
      6       3.6161      2.00000
      7       3.9062      2.00000
      8       4.0160      2.00000
      9       4.5789      2.00000
     10       5.0785      2.00000
     11       6.1542      0.00015
     12       7.0422     -0.00000
     13       7.5010     -0.00000
     14       8.1275     -0.00000
     15       8.2506     -0.00000
     16       9.4522     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0204      2.00000
      2      -4.0204      2.00000
      3      -2.6412      2.00000
      4      -2.6412      2.00000
      5       2.9642      2.00000
      6       2.9642      2.00000
      7       4.2090      2.00000
      8       4.2090      2.00000
      9       4.6204      2.00000
     10       4.6204      2.00000
     11       6.4005     -0.01253
     12       6.4005     -0.01253
     13       7.7865     -0.00000
     14       7.7865     -0.00000
     15       8.6264     -0.00000
     16       8.6264     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.967 -67.644   0.034  -0.017  -0.000   0.054  -0.027  -0.000
-67.644 116.918  -0.055   0.028   0.000  -0.089   0.045   0.000
  0.034  -0.055   9.219   0.002  -0.000  14.683   0.002  -0.000
 -0.017   0.028   0.002   9.222   0.000   0.002  14.687   0.000
 -0.000   0.000  -0.000   0.000   9.221  -0.000   0.000  14.685
  0.054  -0.089  14.683   0.002  -0.000  23.393   0.004  -0.000
 -0.027   0.045   0.002  14.687   0.000   0.004  23.400   0.000
 -0.000   0.000  -0.000   0.000  14.685  -0.000   0.000  23.398
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.003  -0.004  -0.003   0.004   0.000  -0.004   0.007   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.004
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.969   0.008  -0.117   0.058   0.000   0.020  -0.011  -0.000   0.000   0.002  -0.002   0.000   0.003
  0.008   0.006   0.052  -0.027  -0.000  -0.013   0.007   0.000   0.000   0.001   0.000   0.000   0.000
 -0.117   0.052   2.635  -0.011   0.000  -0.643  -0.017   0.000   0.000   0.002  -0.045   0.000  -0.012
  0.058  -0.027  -0.011   2.474   0.000  -0.018  -0.612   0.000   0.000   0.051  -0.104   0.000   0.005
  0.000   0.000   0.000   0.000   2.662   0.000   0.000  -0.677   0.122   0.000   0.000   0.014  -0.000
  0.020  -0.013  -0.643  -0.018   0.000   0.187   0.010  -0.000   0.000   0.000   0.010  -0.000   0.003
 -0.011   0.007  -0.017  -0.612   0.000   0.010   0.179   0.000   0.000  -0.013   0.025   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.677   0.000   0.000   0.201  -0.030   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.122  -0.000   0.000  -0.030   0.017   0.000   0.000   0.003   0.000
  0.002   0.001   0.002   0.051   0.000   0.000  -0.013   0.000   0.000   0.008  -0.002   0.000   0.000
 -0.002   0.000  -0.045  -0.104   0.000   0.010   0.025   0.000   0.000  -0.002   0.016   0.000  -0.001
  0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.002   0.003   0.000   0.000   0.007   0.000
  0.003   0.000  -0.012   0.005  -0.000   0.003  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1098: real time    0.1098
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.19290    -7.19290    -7.19290
  Ewald    -184.79802  -211.27315  -224.63485     0.00000    -0.71973     0.00000
  Hartree    23.71238    13.13709     1.65153    -0.00000    -1.48692    -0.00000
  E(xc)     -79.75812   -79.82307   -79.77571     0.00000    -0.03006     0.00000
  Local    -146.85744  -112.03295   -87.02064     0.00000     1.83330    -0.00000
  n-local   331.02607   331.31870   330.92999     0.28862     0.51483    -0.52346
  augment   -68.55148   -68.88599   -68.79721     0.00000    -0.09728     0.00000
  Kinetic   131.95206   134.18516   134.66460     0.72362    -0.06047    -0.20881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.46746    -0.56712    -0.17519     0.00000    -0.04632     0.00000
  in kB      -5.64926    -6.85374    -2.11723     0.00000    -0.55978     0.00000
  external pressure =       -4.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      132.57
      direct lattice vectors                 reciprocal lattice vectors
     4.326648284  0.000000000  0.000000000     0.231125789  0.000000000  0.000000000
     0.000000000  4.688603699 -0.614759724     0.000000000  0.211268057 -0.015368291
     0.000000000  0.470906505  6.473556768     0.000000000  0.020063019  0.153015140

  length of vectors
     4.326648284  4.728734943  6.490661767     0.231125789  0.211826288  0.154324845


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.422E-13 0.989E+01 -.216E+02   0.268E-14 -.146E+02 0.239E+02   0.000E+00 0.479E+01 -.229E+01   0.106E-14 -.115E-02 0.334E-02
   -.307E-13 -.121E+02 -.262E+02   -.285E-14 0.163E+02 0.301E+02   0.217E-18 -.426E+01 -.402E+01   -.150E-14 0.517E-03 0.574E-02
   -.518E-13 0.121E+02 0.262E+02   0.150E-14 -.163E+02 -.301E+02   -.217E-18 0.426E+01 0.402E+01   0.144E-14 -.517E-03 -.574E-02
   -.187E-13 -.989E+01 0.216E+02   -.216E-14 0.146E+02 -.239E+02   0.000E+00 -.479E+01 0.229E+01   -.691E-15 0.115E-02 -.334E-02
 -----------------------------------------------------------------------------------------------
   -.143E-12 0.111E-05 0.200E-04   -.836E-15 0.000E+00 -.711E-14   0.000E+00 0.888E-15 0.444E-15   0.311E-15 -.216E-08 -.104E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.24499      3.64268      3.85559         0.000000      0.060946      0.086472
      1.08166      0.89879      4.91121         0.000000     -0.010114     -0.043293
      3.24499      4.26072      0.94758         0.000000      0.010114      0.043293
      1.08166      1.51683      2.00321         0.000000     -0.060946     -0.086472
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.16426272 eV

  energy  without entropy=      -16.16772243  energy(sigma->0) =      -16.16541595
 
 d Force = 0.5675799E-02[ 0.198E-02, 0.937E-02]  d Energy = 0.6960296E-02-0.128E-02
 d Force = 0.2128896E+01[ 0.201E+01, 0.225E+01]  d Ewald  = 0.2099644E+01 0.293E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0168
     LOOP+:  cpu time    4.9637: real time    5.0942


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0068
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8654: real time    0.8685
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8806: real time    0.8870

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1011526E-01  (-0.6250053E-01)
 number of electron      19.9999991 magnetization 
 augmentation part       -3.1946820 magnetization 

 Broyden mixing:
  rms(total) = 0.37419E-01    rms(broyden)= 0.37417E-01
  rms(prec ) = 0.72374E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30399338
  Ewald energy   TEWEN  =      -624.73902582
  -Hartree energ DENC   =       -37.92992154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -184.00272355
  PAW double counting   =      1122.52347933     -906.88544140
  entropy T*S    EENTRO =         0.00303006
  eigenvalues    EBANDS =        22.35743829
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17437444 eV

  energy without entropy =      -16.17740450  energy(sigma->0) =      -16.17538446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9342: real time    0.9355
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9477: real time    0.9578

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.3240039E-02  (-0.2575241E-02)
 number of electron      19.9999991 magnetization 
 augmentation part       -3.1932650 magnetization 

 Broyden mixing:
  rms(total) = 0.24518E-01    rms(broyden)= 0.24517E-01
  rms(prec ) = 0.43922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6318
  1.6318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30399338
  Ewald energy   TEWEN  =      -624.73902582
  -Hartree energ DENC   =       -37.55319456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.97550200
  PAW double counting   =      1129.11694749     -913.47853398
  entropy T*S    EENTRO =         0.00306429
  eigenvalues    EBANDS =        21.95632000
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17113440 eV

  energy without entropy =      -16.17419869  energy(sigma->0) =      -16.17215583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0024: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9139: real time    0.9152
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9281: real time    0.9385

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2783944E-02  (-0.5183079E-03)
 number of electron      19.9999991 magnetization 
 augmentation part       -3.2015382 magnetization 

 Broyden mixing:
  rms(total) = 0.48755E-02    rms(broyden)= 0.48754E-02
  rms(prec ) = 0.78929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5071
  0.9514  2.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30399338
  Ewald energy   TEWEN  =      -624.73902582
  -Hartree energ DENC   =       -37.13695808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93100769
  PAW double counting   =      1146.88004048     -931.24389566
  entropy T*S    EENTRO =         0.00311229
  eigenvalues    EBANDS =        21.50059385
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16835046 eV

  energy without entropy =      -16.17146275  energy(sigma->0) =      -16.16938789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9791: real time    0.9802
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9928: real time    1.0027

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.4087442E-04  (-0.2780673E-04)
 number of electron      19.9999991 magnetization 
 augmentation part       -3.2027861 magnetization 

 Broyden mixing:
  rms(total) = 0.45042E-02    rms(broyden)= 0.45042E-02
  rms(prec ) = 0.51664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8017
  1.1270  2.1391  2.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30399338
  Ewald energy   TEWEN  =      -624.73902582
  -Hartree energ DENC   =       -37.10564723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92425526
  PAW double counting   =      1146.48399955     -930.85303556
  entropy T*S    EENTRO =         0.00310041
  eigenvalues    EBANDS =        21.46776415
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16830958 eV

  energy without entropy =      -16.17140999  energy(sigma->0) =      -16.16934305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8423: real time    0.8438
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8470: real time    0.8568

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.7967153E-05  (-0.2668781E-05)
 number of electron      19.9999991 magnetization 
 augmentation part       -3.2027861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.30399338
  Ewald energy   TEWEN  =      -624.73902582
  -Hartree energ DENC   =       -37.09445530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92091051
  PAW double counting   =      1142.68392469     -927.05863087
  entropy T*S    EENTRO =         0.00309674
  eigenvalues    EBANDS =        21.45890928
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16830162 eV

  energy without entropy =      -16.17139836  energy(sigma->0) =      -16.16933386


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.7268       2 -86.7409       3 -86.7409       4 -86.7268
 
 
 
 E-fermi :   6.1151     XC(G=0):  -9.1660     alpha+bet :-10.9680


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0413      2.00000
      2      -3.6611      2.00000
      3      -1.1166      2.00000
      4      -0.4680      2.00000
      5       2.1423      2.00000
      6       3.0127      2.00000
      7       3.4020      2.00000
      8       4.4252      2.00000
      9       5.0613      2.00000
     10       5.4175      2.00001
     11       7.8502     -0.00000
     12       7.9379     -0.00000
     13       9.1070     -0.00000
     14       9.2056     -0.00000
     15       9.4741     -0.00000
     16       9.5411     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9227      2.00000
      2      -3.5454      2.00000
      3      -1.4548      2.00000
      4      -0.4762      2.00000
      5       2.0469      2.00000
      6       2.9908      2.00000
      7       3.3440      2.00000
      8       4.5842      2.00000
      9       5.0059      2.00000
     10       5.2428      2.00000
     11       7.8345     -0.00000
     12       8.1842     -0.00000
     13       8.7945     -0.00000
     14       9.1372     -0.00000
     15       9.2636     -0.00000
     16       9.9284     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5694      2.00000
      2      -3.2044      2.00000
      3      -2.2807      2.00000
      4      -0.6371      2.00000
      5       1.8224      2.00000
      6       3.1454      2.00000
      7       3.4761      2.00000
      8       4.2621      2.00000
      9       5.0228      2.00000
     10       5.2017      2.00000
     11       7.4198     -0.00000
     12       7.5209     -0.00000
     13       8.8360     -0.00000
     14       9.2310     -0.00000
     15       9.4331     -0.00000
     16       9.9646     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9916      2.00000
      2      -3.2799      2.00000
      3      -2.6420      2.00000
      4      -1.1755      2.00000
      5       1.9356      2.00000
      6       3.2768      2.00000
      7       3.6956      2.00000
      8       3.9295      2.00000
      9       4.9076      2.00000
     10       5.1802      2.00000
     11       6.8778     -0.00000
     12       6.9932     -0.00000
     13       8.7878     -0.00000
     14       9.0051     -0.00000
     15       9.3722     -0.00000
     16       9.3919     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2116      2.00000
      2      -4.2116      2.00000
      3      -1.9317      2.00000
      4      -1.9317      2.00000
      5       2.5018      2.00000
      6       2.5018      2.00000
      7       4.2138      2.00000
      8       4.2138      2.00000
      9       4.7067      2.00000
     10       4.7067      2.00000
     11       6.8839     -0.00000
     12       6.8839     -0.00000
     13       8.5435     -0.00000
     14       8.5435     -0.00000
     15       9.4634     -0.00000
     16       9.4634     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9581      2.00000
      2      -3.6101      2.00000
      3      -1.5575      2.00000
      4      -0.2966      2.00000
      5       1.9465      2.00000
      6       3.1101      2.00000
      7       3.4675      2.00000
      8       4.7932      2.00000
      9       5.1182      2.00000
     10       5.2429      2.00000
     11       7.8069     -0.00000
     12       8.0208     -0.00000
     13       8.5193     -0.00000
     14       9.1565     -0.00000
     15       9.5570     -0.00000
     16       9.5886     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8402      2.00000
      2      -3.4948      2.00000
      3      -1.7488      2.00000
      4      -0.3937      2.00000
      5       1.8870      2.00000
      6       2.7121      2.00000
      7       3.9125      2.00000
      8       4.3199      2.00000
      9       4.9951      2.00000
     10       5.6059      2.00188
     11       7.1894     -0.00000
     12       8.1019     -0.00000
     13       8.9271     -0.00000
     14       9.2436     -0.00000
     15       9.3491     -0.00000
     16       9.9471     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4898      2.00000
      2      -3.1550      2.00000
      3      -2.3677      2.00000
      4      -0.6565      2.00000
      5       1.8528      2.00000
      6       2.4118      2.00000
      7       3.9479      2.00000
      8       4.4500      2.00000
      9       4.5517      2.00000
     10       5.3035      2.00000
     11       6.9586     -0.00000
     12       8.0406     -0.00000
     13       8.8222     -0.00000
     14       9.0661     -0.00000
     15       9.4707     -0.00000
     16      10.3366     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9188      2.00000
      2      -3.2594      2.00000
      3      -2.6052      2.00000
      4      -1.1816      2.00000
      5       1.9695      2.00000
      6       2.6689      2.00000
      7       3.3166      2.00000
      8       4.2315      2.00000
      9       4.6110      2.00000
     10       5.0042      2.00000
     11       6.9747     -0.00000
     12       7.7174     -0.00000
     13       8.5514     -0.00000
     14       8.8887     -0.00000
     15       9.4024     -0.00000
     16      10.1732     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1545      2.00000
      2      -4.1545      2.00000
      3      -1.9071      2.00000
      4      -1.9071      2.00000
      5       2.4727      2.00000
      6       2.4727      2.00000
      7       3.3951      2.00000
      8       3.3951      2.00000
      9       4.9731      2.00000
     10       4.9731      2.00000
     11       7.1079     -0.00000
     12       7.1079     -0.00000
     13       8.8984     -0.00000
     14       8.8984     -0.00000
     15       9.5042     -0.00000
     16       9.5042     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7207      2.00000
      2      -3.5028      2.00000
      3      -2.2761      2.00000
      4      -0.2459      2.00000
      5       1.5954      2.00000
      6       3.3882      2.00000
      7       3.9324      2.00000
      8       4.3961      2.00000
      9       5.2447      2.00000
     10       5.8822      2.06970
     11       7.2695     -0.00000
     12       7.6133     -0.00000
     13       8.1660     -0.00000
     14       9.1014     -0.00000
     15       9.3506     -0.00000
     16      10.0509     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6054      2.00000
      2      -3.3895      2.00000
      3      -2.3347      2.00000
      4      -0.3578      2.00000
      5       1.6759      2.00000
      6       2.5529      2.00000
      7       4.0904      2.00000
      8       4.6181      2.00000
      9       4.8398      2.00000
     10       5.7798      2.03919
     11       6.7874     -0.00002
     12       8.0344     -0.00000
     13       8.6998     -0.00000
     14       8.9363     -0.00000
     15       9.5155     -0.00000
     16      10.2220     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2641      2.00000
      2      -3.0597      2.00000
      3      -2.6110      2.00000
      4      -0.6939      2.00000
      5       1.8942      2.00000
      6       1.9224      2.00000
      7       3.4425      2.00000
      8       4.2200      2.00000
      9       4.4075      2.00000
     10       5.5788      2.00099
     11       7.1075     -0.00000
     12       7.5683     -0.00000
     13       8.9897     -0.00000
     14       9.4617     -0.00000
     15      10.0273     -0.00000
     16      10.5001     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7152      2.00000
      2      -3.2373      2.00000
      3      -2.5151      2.00000
      4      -1.1999      2.00000
      5       1.6969      2.00000
      6       2.3307      2.00000
      7       2.8748      2.00000
      8       3.6073      2.00000
      9       3.9517      2.00000
     10       5.0990      2.00000
     11       7.4054     -0.00000
     12       7.7731     -0.00000
     13       8.7923     -0.00000
     14       9.6083     -0.00000
     15       9.9533     -0.00000
     16      10.8448     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0034      2.00000
      2      -4.0034      2.00000
      3      -1.8560      2.00000
      4      -1.8560      2.00000
      5       2.0519      2.00000
      6       2.0519      2.00000
      7       2.9977      2.00000
      8       2.9977      2.00000
      9       4.3509      2.00000
     10       4.3509      2.00000
     11       7.8686     -0.00000
     12       7.8686     -0.00000
     13       8.7923     -0.00000
     14       8.7923     -0.00000
     15      10.6534     -0.00000
     16      10.6534     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3890      2.00000
      2      -3.5651      2.00000
      3      -2.7279      2.00000
      4      -0.4510      2.00000
      5       1.5360      2.00000
      6       3.7686      2.00000
      7       3.7806      2.00000
      8       4.6210      2.00000
      9       5.2790      2.00000
     10       6.3759     -0.06918
     11       6.7742     -0.00003
     12       6.9409     -0.00000
     13       8.1865     -0.00000
     14       8.8929     -0.00000
     15       8.9579     -0.00000
     16      10.4884     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2779      2.00000
      2      -3.4667      2.00000
      3      -2.7114      2.00000
      4      -0.5036      2.00000
      5       1.6451      2.00000
      6       2.7081      2.00000
      7       3.7326      2.00000
      8       4.3479      2.00000
      9       5.1137      2.00000
     10       5.9249      2.03851
     11       6.9340     -0.00000
     12       7.9787     -0.00000
     13       8.1319     -0.00000
     14       8.8173     -0.00000
     15       9.6035     -0.00000
     16      10.4239     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9524      2.00000
      2      -3.2324      2.00000
      3      -2.6856      2.00000
      4      -0.7348      2.00000
      5       1.7068      2.00000
      6       1.9699      2.00000
      7       3.1074      2.00000
      8       3.8058      2.00000
      9       3.9864      2.00000
     10       5.5699      2.00080
     11       7.3606     -0.00000
     12       7.8204     -0.00000
     13       9.0233     -0.00000
     14       9.8342     -0.00000
     15       9.9811     -0.00000
     16      10.7771     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4428      2.00000
      2      -3.2990      2.00000
      3      -2.4198      2.00000
      4      -1.2044      2.00000
      5       1.2931      2.00000
      6       2.1499      2.00000
      7       2.5942      2.00000
      8       3.2643      2.00000
      9       3.7063      2.00000
     10       4.5297      2.00000
     11       7.1090     -0.00000
     12       8.1510     -0.00000
     13       9.1446     -0.00000
     14      10.6729     -0.00000
     15      10.8678     -0.00000
     16      11.1549     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8275      2.00000
      2      -3.8275      2.00000
      3      -1.8266      2.00000
      4      -1.8266      2.00000
      5       1.5113      2.00000
      6       1.5113      2.00000
      7       3.0855      2.00000
      8       3.0855      2.00000
      9       3.7238      2.00000
     10       3.7238      2.00000
     11       7.4383     -0.00000
     12       7.4383     -0.00000
     13      10.1345     -0.00000
     14      10.1345     -0.00000
     15      11.2625     -0.00000
     16      11.2625     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1868      2.00000
      2      -3.7580      2.00000
      3      -2.7711      2.00000
      4      -0.5978      2.00000
      5       1.6036      2.00000
      6       3.4853      2.00000
      7       4.0273      2.00000
      8       5.1814      2.00000
      9       5.2524      2.00000
     10       5.6581      2.00573
     11       6.7437     -0.00008
     12       7.3394     -0.00000
     13       7.9654     -0.00000
     14       8.7446     -0.00000
     15       8.7535     -0.00000
     16      10.6444     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0787      2.00000
      2      -3.6671      2.00000
      3      -2.7303      2.00000
      4      -0.6171      2.00000
      5       1.7010      2.00000
      6       2.8806      2.00000
      7       3.5427      2.00000
      8       4.0454      2.00000
      9       5.1432      2.00000
     10       6.3333     -0.06435
     11       6.9403     -0.00000
     12       7.5368     -0.00000
     13       8.0825     -0.00000
     14       9.0166     -0.00000
     15       9.5830     -0.00000
     16      10.3514     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7650      2.00000
      2      -3.4470      2.00000
      3      -2.6276      2.00000
      4      -0.7629      2.00000
      5       1.7109      2.00000
      6       1.9650      2.00000
      7       2.9407      2.00000
      8       3.6241      2.00000
      9       3.9353      2.00000
     10       5.3393      2.00000
     11       7.3770     -0.00000
     12       8.6491     -0.00000
     13       8.7383     -0.00000
     14       9.3208     -0.00000
     15      10.2974     -0.00000
     16      10.9704     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2855      2.00000
      2      -3.3800      2.00000
      3      -2.3766      2.00000
      4      -1.1934      2.00000
      5       1.1584      2.00000
      6       1.9113      2.00000
      7       2.6051      2.00000
      8       3.3223      2.00000
      9       3.5614      2.00000
     10       4.2300      2.00000
     11       6.9935     -0.00000
     12       7.9306     -0.00000
     13      10.1502     -0.00000
     14      10.5167     -0.00000
     15      11.0435     -0.00000
     16      11.3961     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7444      2.00000
      2      -3.7444      2.00000
      3      -1.8258      2.00000
      4      -1.8258      2.00000
      5       1.3174      2.00000
      6       1.3174      2.00000
      7       3.1513      2.00000
      8       3.1513      2.00000
      9       3.4808      2.00000
     10       3.4808      2.00000
     11       7.2135     -0.00000
     12       7.2135     -0.00000
     13      10.9734     -0.00000
     14      10.9734     -0.00000
     15      11.3253     -0.00000
     16      11.3253     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9495      2.00000
      2      -3.9545      2.00000
      3      -1.0632      2.00000
      4      -0.2345      2.00000
      5       2.3714      2.00000
      6       3.1084      2.00000
      7       3.2372      2.00000
      8       4.3148      2.00000
      9       4.8369      2.00000
     10       5.8862      2.06871
     11       7.5890     -0.00000
     12       7.6373     -0.00000
     13       8.3681     -0.00000
     14       9.2749     -0.00000
     15       9.5360     -0.00000
     16       9.9881     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8310      2.00000
      2      -3.8378      2.00000
      3      -1.3907      2.00000
      4      -0.3123      2.00000
      5       2.2679      2.00000
      6       3.0534      2.00000
      7       3.2860      2.00000
      8       4.4914      2.00000
      9       4.8131      2.00000
     10       5.6791      2.00857
     11       7.6710     -0.00000
     12       7.9580     -0.00000
     13       8.2395     -0.00000
     14       8.8337     -0.00000
     15       9.4064     -0.00000
     16      10.1839     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4783      2.00000
      2      -3.4933      2.00000
      3      -2.2027      2.00000
      4      -0.6640      2.00000
      5       2.1353      2.00000
      6       3.1630      2.00000
      7       3.5479      2.00000
      8       4.6151      2.00000
      9       4.9381      2.00000
     10       5.1537      2.00000
     11       7.4216     -0.00000
     12       7.5062     -0.00000
     13       7.9508     -0.00000
     14       8.9428     -0.00000
     15       9.3939     -0.00000
     16      10.0391     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9018      2.00000
      2      -3.2118      2.00000
      3      -2.9042      2.00000
      4      -1.3654      2.00000
      5       2.3721      2.00000
      6       3.4698      2.00000
      7       3.9247      2.00000
      8       4.1997      2.00000
      9       4.7588      2.00000
     10       5.1739      2.00000
     11       6.7339     -0.00011
     12       6.8821     -0.00000
     13       8.2221     -0.00000
     14       8.6365     -0.00000
     15       8.8993     -0.00000
     16       9.4780     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1246      2.00000
      2      -4.1246      2.00000
      3      -2.1861      2.00000
      4      -2.1861      2.00000
      5       2.9743      2.00000
      6       2.9743      2.00000
      7       4.2690      2.00000
      8       4.2690      2.00000
      9       4.7585      2.00000
     10       4.7585      2.00000
     11       6.6723     -0.00059
     12       6.6723     -0.00059
     13       8.2276     -0.00000
     14       8.2276     -0.00000
     15       9.0512     -0.00000
     16       9.0512     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8558      2.00000
      2      -3.9329      2.00000
      3      -1.4787      2.00000
      4      -0.0984      2.00000
      5       2.1817      2.00000
      6       3.2215      2.00000
      7       3.4475      2.00000
      8       4.6119      2.00000
      9       4.8572      2.00000
     10       5.6255      2.00291
     11       7.3154     -0.00000
     12       7.7205     -0.00000
     13       8.6909     -0.00000
     14       8.6954     -0.00000
     15       9.6029     -0.00000
     16       9.6499     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7382      2.00000
      2      -3.8161      2.00000
      3      -1.6790      2.00000
      4      -0.2339      2.00000
      5       2.1563      2.00000
      6       2.6748      2.00000
      7       4.0163      2.00000
      8       4.1946      2.00000
      9       5.2136      2.00000
     10       5.5455      2.00043
     11       7.2780     -0.00000
     12       7.4298     -0.00000
     13       8.6442     -0.00000
     14       8.9310     -0.00000
     15       9.2811     -0.00000
     16      10.2132     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3890      2.00000
      2      -3.4706      2.00000
      3      -2.2951      2.00000
      4      -0.6549      2.00000
      5       2.2390      2.00000
      6       2.3156      2.00000
      7       4.0592      2.00000
      8       4.5546      2.00000
      9       4.9773      2.00000
     10       5.1353      2.00000
     11       6.8698     -0.00000
     12       7.6591     -0.00000
     13       8.3427     -0.00000
     14       8.7292     -0.00000
     15       9.3861     -0.00000
     16      10.4425     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8204      2.00000
      2      -3.1806      2.00000
      3      -2.9002      2.00000
      4      -1.3604      2.00000
      5       2.3761      2.00000
      6       2.6555      2.00000
      7       3.9133      2.00000
      8       4.2166      2.00000
      9       4.5721      2.00000
     10       5.1293      2.00000
     11       6.8326     -0.00000
     12       7.6290     -0.00000
     13       8.0719     -0.00000
     14       8.5296     -0.00000
     15       9.1847     -0.00000
     16       9.8667     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0610      2.00000
      2      -4.0610      2.00000
      3      -2.1740      2.00000
      4      -2.1740      2.00000
      5       2.8489      2.00000
      6       2.8489      2.00000
      7       3.5485      2.00000
      8       3.5485      2.00000
      9       4.9987      2.00000
     10       4.9987      2.00000
     11       7.0250     -0.00000
     12       7.0250     -0.00000
     13       8.5264     -0.00000
     14       8.5264     -0.00000
     15       9.1689     -0.00000
     16       9.1689     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6078      2.00000
      2      -3.8315      2.00000
      3      -2.2104      2.00000
      4      -0.1952      2.00000
      5       1.9595      2.00000
      6       3.5154      2.00000
      7       3.9314      2.00000
      8       4.8076      2.00000
      9       4.9666      2.00000
     10       5.6246      2.00286
     11       7.2220     -0.00000
     12       7.3903     -0.00000
     13       7.7119     -0.00000
     14       8.8335     -0.00000
     15       9.3790     -0.00000
     16      10.0378     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4930      2.00000
      2      -3.7158      2.00000
      3      -2.2726      2.00000
      4      -0.3217      2.00000
      5       2.0621      2.00000
      6       2.5725      2.00000
      7       4.0444      2.00000
      8       4.6745      2.00000
      9       5.1747      2.00000
     10       5.6561      2.00550
     11       6.7103     -0.00021
     12       7.3860     -0.00000
     13       8.5404     -0.00000
     14       8.9105     -0.00000
     15       9.2116     -0.00000
     16      10.2875     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1537      2.00000
      2      -3.3743      2.00000
      3      -2.5528      2.00000
      4      -0.7227      2.00000
      5       1.8212      2.00000
      6       2.3746      2.00000
      7       3.4272      2.00000
      8       4.3228      2.00000
      9       4.6586      2.00000
     10       5.6902      2.01048
     11       7.0239     -0.00000
     12       7.3462     -0.00000
     13       8.7661     -0.00000
     14       8.8274     -0.00000
     15       9.9202     -0.00000
     16      10.3829     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6090      2.00000
      2      -3.1544      2.00000
      3      -2.8206      2.00000
      4      -1.3606      2.00000
      5       1.6641      2.00000
      6       2.6605      2.00000
      7       3.2024      2.00000
      8       3.6437      2.00000
      9       4.2083      2.00000
     10       5.0805      2.00000
     11       7.3493     -0.00000
     12       7.7595     -0.00000
     13       8.5919     -0.00000
     14       9.4215     -0.00000
     15       9.4813     -0.00000
     16      10.3577     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9056      2.00000
      2      -3.9056      2.00000
      3      -2.1166      2.00000
      4      -2.1166      2.00000
      5       2.0845      2.00000
      6       2.0845      2.00000
      7       3.5294      2.00000
      8       3.5294      2.00000
      9       4.2585      2.00000
     10       4.2585      2.00000
     11       7.8159     -0.00000
     12       7.8159     -0.00000
     13       8.7634     -0.00000
     14       8.7634     -0.00000
     15      10.0639     -0.00000
     16      10.0639     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2690      2.00000
      2      -3.7864      2.00000
      3      -2.7688      2.00000
      4      -0.5749      2.00000
      5       2.0428      2.00000
      6       3.9184      2.00000
      7       4.1070      2.00000
      8       4.8278      2.00000
      9       5.0467      2.00000
     10       6.2637      0.05211
     11       6.4151     -0.05530
     12       6.9644     -0.00000
     13       7.6046     -0.00000
     14       8.5118     -0.00000
     15       8.8868     -0.00000
     16      10.6345     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1587      2.00000
      2      -3.6762      2.00000
      3      -2.7600      2.00000
      4      -0.6225      2.00000
      5       2.1252      2.00000
      6       2.7703      2.00000
      7       4.1000      2.00000
      8       4.2605      2.00000
      9       5.0986      2.00000
     10       5.9958      1.83673
     11       6.8130     -0.00001
     12       7.3219     -0.00000
     13       8.0977     -0.00000
     14       8.6905     -0.00000
     15       9.3033     -0.00000
     16      10.5050     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8362      2.00000
      2      -3.3679      2.00000
      3      -2.7912      2.00000
      4      -0.8512      2.00000
      5       1.6904      2.00000
      6       2.3459      2.00000
      7       3.2894      2.00000
      8       3.6867      2.00000
      9       4.3672      2.00000
     10       5.4839      2.00008
     11       7.2885     -0.00000
     12       7.8099     -0.00000
     13       9.1201     -0.00000
     14       9.3415     -0.00000
     15       9.8061     -0.00000
     16      10.2386     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3333      2.00000
      2      -3.2313      2.00000
      3      -2.6865      2.00000
      4      -1.3667      2.00000
      5       1.2447      2.00000
      6       2.1458      2.00000
      7       3.0359      2.00000
      8       3.2863      2.00000
      9       4.1302      2.00000
     10       4.4349      2.00000
     11       7.3035     -0.00000
     12       8.3090     -0.00000
     13       8.9915     -0.00000
     14       9.7253     -0.00000
     15      10.4953     -0.00000
     16      10.9981     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7310      2.00000
      2      -3.7310      2.00000
      3      -2.0574      2.00000
      4      -2.0574      2.00000
      5       1.4821      2.00000
      6       1.4821      2.00000
      7       3.4261      2.00000
      8       3.4261      2.00000
      9       3.7994      2.00000
     10       3.7994      2.00000
     11       7.6800     -0.00000
     12       7.6800     -0.00000
     13       9.5604     -0.00000
     14       9.5604     -0.00000
     15      10.9300     -0.00000
     16      10.9300     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0861      2.00000
      2      -3.8077      2.00000
      3      -2.9371      2.00000
      4      -0.8248      2.00000
      5       2.1142      2.00000
      6       4.0153      2.00000
      7       4.1268      2.00000
      8       5.0973      2.00000
      9       5.3341      2.00000
     10       5.7087      2.01440
     11       6.6638     -0.00073
     12       6.9088     -0.00000
     13       7.4932     -0.00000
     14       8.3211     -0.00000
     15       8.6049     -0.00000
     16      10.3469     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9785      2.00000
      2      -3.7066      2.00000
      3      -2.8995      2.00000
      4      -0.8386      2.00000
      5       2.1482      2.00000
      6       3.0287      2.00000
      7       3.8447      2.00000
      8       4.2628      2.00000
      9       4.9876      2.00000
     10       6.2484      0.10479
     11       6.8774     -0.00000
     12       7.2589     -0.00000
     13       7.8607     -0.00000
     14       8.9434     -0.00000
     15       9.1140     -0.00000
     16      10.2394     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6663      2.00000
      2      -3.4419      2.00000
      3      -2.8165      2.00000
      4      -0.9706      2.00000
      5       1.7012      2.00000
      6       2.3532      2.00000
      7       3.0498      2.00000
      8       3.7115      2.00000
      9       4.2708      2.00000
     10       5.1108      2.00000
     11       7.4608     -0.00000
     12       8.4360     -0.00000
     13       8.9874     -0.00000
     14       9.3209     -0.00000
     15       9.6404     -0.00000
     16      10.6309     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1906      2.00000
      2      -3.3076      2.00000
      3      -2.5894      2.00000
      4      -1.3883      2.00000
      5       1.1572      2.00000
      6       1.8678      2.00000
      7       2.8001      2.00000
      8       3.4262      2.00000
      9       3.9587      2.00000
     10       4.1860      2.00000
     11       7.3555     -0.00000
     12       8.2940     -0.00000
     13       9.4678     -0.00000
     14      10.1571     -0.00000
     15      10.5360     -0.00000
     16      11.0086     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6572      2.00000
      2      -3.6572      2.00000
      3      -2.0194      2.00000
      4      -2.0194      2.00000
      5       1.2797      2.00000
      6       1.2797      2.00000
      7       3.1365      2.00000
      8       3.1365      2.00000
      9       3.8194      2.00000
     10       3.8194      2.00000
     11       7.6428     -0.00000
     12       7.6428     -0.00000
     13       9.9723     -0.00000
     14       9.9723     -0.00000
     15      11.1950     -0.00000
     16      11.1950     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3148      2.00000
      2      -3.6112      2.00000
      3      -2.8524      2.00000
      4      -0.6915      2.00000
      5       1.9860      2.00000
      6       3.8396      2.00000
      7       4.2588      2.00000
      8       4.7915      2.00000
      9       5.2464      2.00000
     10       6.4482     -0.04015
     11       6.7145     -0.00019
     12       6.8493     -0.00000
     13       7.3096     -0.00000
     14       8.6519     -0.00000
     15       8.8051     -0.00000
     16       9.9452     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2035      2.00000
      2      -3.5035      2.00000
      3      -2.8362      2.00000
      4      -0.7400      2.00000
      5       2.0251      2.00000
      6       2.8395      2.00000
      7       4.0592      2.00000
      8       4.5850      2.00000
      9       5.0576      2.00000
     10       5.8639      2.07063
     11       6.7478     -0.00007
     12       7.5862     -0.00000
     13       8.3225     -0.00000
     14       8.5949     -0.00000
     15       9.0116     -0.00000
     16      10.2049     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8774      2.00000
      2      -3.2094      2.00000
      3      -2.8423      2.00000
      4      -0.9642      2.00000
      5       1.6675      2.00000
      6       2.5112      2.00000
      7       3.0667      2.00000
      8       3.6957      2.00000
      9       4.5801      2.00000
     10       5.2664      2.00000
     11       7.5418     -0.00000
     12       7.7577     -0.00000
     13       8.8906     -0.00000
     14       9.5404     -0.00000
     15       9.7606     -0.00000
     16      10.6912     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3666      2.00000
      2      -3.2144      2.00000
      3      -2.6059      2.00000
      4      -1.4181      2.00000
      5       1.3051      2.00000
      6       2.1498      2.00000
      7       2.8882      2.00000
      8       3.2252      2.00000
      9       4.1592      2.00000
     10       4.3196      2.00000
     11       7.6329     -0.00000
     12       8.3678     -0.00000
     13       8.9355     -0.00000
     14      10.1162     -0.00000
     15      10.4268     -0.00000
     16      10.7807     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7497      2.00000
      2      -3.7497      2.00000
      3      -2.0094      2.00000
      4      -2.0094      2.00000
      5       1.4903      2.00000
      6       1.4903      2.00000
      7       3.2749      2.00000
      8       3.2749      2.00000
      9       3.7813      2.00000
     10       3.7813      2.00000
     11       7.9658     -0.00000
     12       7.9658     -0.00000
     13       9.6995     -0.00000
     14       9.6995     -0.00000
     15      10.6299     -0.00000
     16      10.6299     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6464      2.00000
      2      -3.6875      2.00000
      3      -2.2665      2.00000
      4      -0.3483      2.00000
      5       1.9205      2.00000
      6       3.4538      2.00000
      7       3.8218      2.00000
      8       5.1351      2.00000
      9       5.1755      2.00000
     10       5.7825      2.04039
     11       7.2429     -0.00000
     12       7.5709     -0.00000
     13       7.5711     -0.00000
     14       8.5805     -0.00000
     15       9.3185     -0.00000
     16       9.9117     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5309      2.00000
      2      -3.5743      2.00000
      3      -2.3141      2.00000
      4      -0.4841      2.00000
      5       1.9920      2.00000
      6       2.6338      2.00000
      7       4.1345      2.00000
      8       4.6685      2.00000
      9       5.1368      2.00000
     10       5.8545      2.06923
     11       6.7200     -0.00016
     12       7.6592     -0.00000
     13       8.5691     -0.00000
     14       8.7198     -0.00000
     15       8.9973     -0.00000
     16      10.2175     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1894      2.00000
      2      -3.2417      2.00000
      3      -2.5662      2.00000
      4      -0.8706      2.00000
      5       1.8385      2.00000
      6       2.4820      2.00000
      7       3.3184      2.00000
      8       4.1212      2.00000
      9       5.0075      2.00000
     10       5.3880      2.00000
     11       6.8450     -0.00000
     12       8.0589     -0.00000
     13       8.5342     -0.00000
     14       8.9485     -0.00000
     15      10.0074     -0.00000
     16      10.3796     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6398      2.00000
      2      -3.1620      2.00000
      3      -2.7129      2.00000
      4      -1.4040      2.00000
      5       1.6922      2.00000
      6       2.8275      2.00000
      7       2.9533      2.00000
      8       3.4507      2.00000
      9       4.3875      2.00000
     10       4.7603      2.00000
     11       7.3943     -0.00000
     12       8.2002     -0.00000
     13       8.7486     -0.00000
     14       9.3070     -0.00000
     15       9.6749     -0.00000
     16      10.6345     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9272      2.00000
      2      -3.9272      2.00000
      3      -2.0581      2.00000
      4      -2.0581      2.00000
      5       2.0613      2.00000
      6       2.0613      2.00000
      7       3.5429      2.00000
      8       3.5429      2.00000
      9       4.0308      2.00000
     10       4.0308      2.00000
     11       8.2032     -0.00000
     12       8.2032     -0.00000
     13       8.6420     -0.00000
     14       8.6420     -0.00000
     15      10.3198     -0.00000
     16      10.3198     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8759      2.00000
      2      -3.8620      2.00000
      3      -1.5062      2.00000
      4      -0.1776      2.00000
      5       2.1386      2.00000
      6       3.1904      2.00000
      7       3.3322      2.00000
      8       4.8822      2.00000
      9       4.9424      2.00000
     10       5.7074      2.01409
     11       7.5300     -0.00000
     12       7.8516     -0.00000
     13       8.2697     -0.00000
     14       8.5049     -0.00000
     15       9.7231     -0.00000
     16       9.9768     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7581      2.00000
      2      -3.7466      2.00000
      3      -1.6854      2.00000
      4      -0.3487      2.00000
      5       2.1512      2.00000
      6       2.7555      2.00000
      7       3.8150      2.00000
      8       4.1796      2.00000
      9       5.5099      2.00016
     10       5.5705      2.00081
     11       7.2141     -0.00000
     12       7.8342     -0.00000
     13       8.2533     -0.00000
     14       9.1017     -0.00000
     15       9.2661     -0.00000
     16      10.1894     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4079      2.00000
      2      -3.4070      2.00000
      3      -2.2856      2.00000
      4      -0.7528      2.00000
      5       2.0755      2.00000
      6       2.6980      2.00000
      7       3.8239      2.00000
      8       4.2615      2.00000
      9       4.9051      2.00000
     10       5.4512      2.00003
     11       6.8380     -0.00000
     12       8.0178     -0.00000
     13       8.5664     -0.00000
     14       8.7353     -0.00000
     15       9.0707     -0.00000
     16      10.3741     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8372      2.00000
      2      -3.1928      2.00000
      3      -2.8335      2.00000
      4      -1.3763      2.00000
      5       2.1694      2.00000
      6       3.1304      2.00000
      7       3.5119      2.00000
      8       4.2394      2.00000
      9       4.6527      2.00000
     10       4.8447      2.00000
     11       6.7010     -0.00028
     12       7.7989     -0.00000
     13       8.4864     -0.00000
     14       8.7747     -0.00000
     15       8.9021     -0.00000
     16      10.0543     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0740      2.00000
      2      -4.0740      2.00000
      3      -2.1375      2.00000
      4      -2.1375      2.00000
      5       2.7086      2.00000
      6       2.7086      2.00000
      7       3.8248      2.00000
      8       3.8248      2.00000
      9       4.6489      2.00000
     10       4.6489      2.00000
     11       6.9801     -0.00000
     12       6.9801     -0.00000
     13       8.9267     -0.00000
     14       8.9267     -0.00000
     15       9.2111     -0.00000
     16       9.2111     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7506      2.00000
      2      -4.4171      2.00000
      3      -0.9442      2.00000
      4      -0.0608      2.00000
      5       2.9637      2.00000
      6       3.3201      2.00000
      7       3.5061      2.00000
      8       4.0232      2.00000
      9       4.4422      2.00000
     10       5.2020      2.00000
     11       7.4718     -0.00000
     12       7.6653     -0.00000
     13       8.5162     -0.00000
     14       9.4492     -0.00000
     15       9.6913     -0.00000
     16       9.7064     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6326      2.00000
      2      -4.2991      2.00000
      3      -1.2562      2.00000
      4      -0.2545      2.00000
      5       2.8865      2.00000
      6       3.1759      2.00000
      7       3.6791      2.00000
      8       4.2126      2.00000
      9       4.4002      2.00000
     10       5.3726      2.00000
     11       7.2720     -0.00000
     12       8.1385     -0.00000
     13       8.3298     -0.00000
     14       8.6919     -0.00000
     15       9.5142     -0.00000
     16       9.9097     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2816      2.00000
      2      -3.9493      2.00000
      3      -2.0413      2.00000
      4      -0.8533      2.00000
      5       2.9010      2.00000
      6       3.2556      2.00000
      7       3.9945      2.00000
      8       4.4110      2.00000
      9       4.6174      2.00000
     10       5.6331      2.00343
     11       6.5786     -0.00503
     12       7.4453     -0.00000
     13       7.7482     -0.00000
     14       8.6172     -0.00000
     15       9.1633     -0.00000
     16       9.6069     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7085      2.00000
      2      -3.3983      2.00000
      3      -2.9826      2.00000
      4      -1.7166      2.00000
      5       3.2710      2.00000
      6       3.6396      2.00000
      7       4.4025      2.00000
      8       4.5468      2.00000
      9       4.8659      2.00000
     10       5.0687      2.00000
     11       6.5133     -0.01647
     12       6.6975     -0.00030
     13       7.1178     -0.00000
     14       8.1205     -0.00000
     15       8.4673     -0.00000
     16       8.6762     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9396      2.00000
      2      -3.9396      2.00000
      3      -2.5998      2.00000
      4      -2.5998      2.00000
      5       3.8739      2.00000
      6       3.8739      2.00000
      7       4.3699      2.00000
      8       4.3699      2.00000
      9       4.8419      2.00000
     10       4.8419      2.00000
     11       6.4724     -0.02993
     12       6.4724     -0.02993
     13       7.4425     -0.00000
     14       7.4425     -0.00000
     15       8.1777     -0.00000
     16       8.1777     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6560      2.00000
      2      -4.3772      2.00000
      3      -1.3680      2.00000
      4      -0.0602      2.00000
      5       2.8577      2.00000
      6       3.4340      2.00000
      7       3.6846      2.00000
      8       4.3937      2.00000
      9       4.4814      2.00000
     10       5.3061      2.00000
     11       6.8739     -0.00000
     12       7.8422     -0.00000
     13       8.6604     -0.00000
     14       8.7533     -0.00000
     15       9.3793     -0.00000
     16       9.7599     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5390      2.00000
      2      -4.2594      2.00000
      3      -1.5547      2.00000
      4      -0.2802      2.00000
      5       2.7321      2.00000
      6       3.0452      2.00000
      7       3.8397      2.00000
      8       4.3007      2.00000
      9       4.9359      2.00000
     10       5.4866      2.00008
     11       6.8140     -0.00001
     12       7.3931     -0.00000
     13       8.5632     -0.00000
     14       9.1132     -0.00000
     15       9.2062     -0.00000
     16       9.8304     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1915      2.00000
      2      -3.9103      2.00000
      3      -2.1395      2.00000
      4      -0.8782      2.00000
      5       2.3823      2.00000
      6       3.3176      2.00000
      7       3.6716      2.00000
      8       4.7727      2.00000
      9       4.9799      2.00000
     10       5.5878      2.00123
     11       6.5146     -0.01611
     12       6.8182     -0.00001
     13       8.3764     -0.00000
     14       8.5871     -0.00000
     15       8.8842     -0.00000
     16      10.1989     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6268      2.00000
      2      -3.3572      2.00000
      3      -2.9748      2.00000
      4      -1.7101      2.00000
      5       2.5429      2.00000
      6       3.6521      2.00000
      7       3.9431      2.00000
      8       4.3947      2.00000
      9       4.8880      2.00000
     10       5.2642      2.00000
     11       6.6464     -0.00112
     12       6.7910     -0.00002
     13       7.8317     -0.00000
     14       7.9356     -0.00000
     15       8.4936     -0.00000
     16       9.6444     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8763      2.00000
      2      -3.8763      2.00000
      3      -2.5757      2.00000
      4      -2.5757      2.00000
      5       3.1293      2.00000
      6       3.1293      2.00000
      7       4.4181      2.00000
      8       4.4181      2.00000
      9       4.7419      2.00000
     10       4.7419      2.00000
     11       6.9361     -0.00000
     12       6.9361     -0.00000
     13       7.5118     -0.00000
     14       7.5118     -0.00000
     15       8.8192     -0.00000
     16       8.8192     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4027      2.00000
      2      -4.2404      2.00000
      3      -2.1295      2.00000
      4      -0.4146      2.00000
      5       2.9270      2.00000
      6       3.7323      2.00000
      7       4.1339      2.00000
      8       4.6263      2.00000
      9       4.9178      2.00000
     10       5.7208      2.01750
     11       6.2192      0.23749
     12       7.3377     -0.00000
     13       7.7475     -0.00000
     14       8.5985     -0.00000
     15       9.2905     -0.00000
     16       9.6114     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2886      2.00000
      2      -4.1238      2.00000
      3      -2.1815      2.00000
      4      -0.5502      2.00000
      5       2.6771      2.00000
      6       3.0150      2.00000
      7       3.9034      2.00000
      8       4.9833      2.00000
      9       5.3291      2.00000
     10       5.7365      2.02225
     11       6.2189      0.23931
     12       6.6932     -0.00034
     13       8.2581     -0.00000
     14       8.9402     -0.00000
     15       9.2366     -0.00000
     16       9.7495     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9517      2.00000
      2      -3.7790      2.00000
      3      -2.4288      2.00000
      4      -0.9958      2.00000
      5       1.9321      2.00000
      6       2.8820      2.00000
      7       3.6924      2.00000
      8       4.4092      2.00000
      9       5.2580      2.00000
     10       5.6805      2.00878
     11       6.3609     -0.07091
     12       6.9620     -0.00000
     13       8.4222     -0.00000
     14       8.9507     -0.00000
     15       9.4580     -0.00000
     16      10.1570     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4123      2.00000
      2      -3.2288      2.00000
      3      -2.9807      2.00000
      4      -1.7013      2.00000
      5       1.7548      2.00000
      6       2.8961      2.00000
      7       3.2662      2.00000
      8       4.2484      2.00000
      9       4.5869      2.00000
     10       5.4006      2.00001
     11       6.7180     -0.00017
     12       7.4917     -0.00000
     13       8.2745     -0.00000
     14       8.8020     -0.00000
     15       9.2932     -0.00000
     16      10.6542     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7201      2.00000
      2      -3.7201      2.00000
      3      -2.4969      2.00000
      4      -2.4969      2.00000
      5       2.1828      2.00000
      6       2.1828      2.00000
      7       3.7209      2.00000
      8       3.7209      2.00000
      9       4.8518      2.00000
     10       4.8518      2.00000
     11       7.3348     -0.00000
     12       7.3348     -0.00000
     13       8.2884     -0.00000
     14       8.2884     -0.00000
     15      10.1026     -0.00000
     16      10.1026     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0473      2.00000
      2      -4.1062      2.00000
      3      -2.7885      2.00000
      4      -0.9175      2.00000
      5       3.1817      2.00000
      6       4.1552      2.00000
      7       4.6926      2.00000
      8       4.7631      2.00000
      9       5.2061      2.00000
     10       5.7279      2.01955
     11       6.4054     -0.05951
     12       6.4858     -0.02493
     13       6.9344     -0.00000
     14       8.1383     -0.00000
     15       8.6632     -0.00000
     16       9.4677     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9382      2.00000
      2      -3.9911      2.00000
      3      -2.7742      2.00000
      4      -0.9583      2.00000
      5       2.9281      2.00000
      6       3.0426      2.00000
      7       4.2006      2.00000
      8       4.8283      2.00000
      9       5.5168      2.00020
     10       5.7284      2.01969
     11       6.0145      1.74343
     12       6.7142     -0.00019
     13       7.8666     -0.00000
     14       8.4282     -0.00000
     15       9.2106     -0.00000
     16       9.6628     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6200      2.00000
      2      -3.6521      2.00000
      3      -2.7990      2.00000
      4      -1.1768      2.00000
      5       1.8605      2.00000
      6       2.4891      2.00000
      7       3.5690      2.00000
      8       4.1710      2.00000
      9       4.9843      2.00000
     10       5.5802      2.00103
     11       6.1688      0.56322
     12       7.7196     -0.00000
     13       8.9461     -0.00000
     14       9.3171     -0.00000
     15       9.6220     -0.00000
     16       9.9131     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1265      2.00000
      2      -3.1339      2.00000
      3      -3.0115      2.00000
      4      -1.7022      2.00000
      5       1.3524      2.00000
      6       2.1605      2.00000
      7       2.6812      2.00000
      8       3.8749      2.00000
      9       4.5653      2.00000
     10       5.3998      2.00001
     11       6.7265     -0.00014
     12       8.1638     -0.00000
     13       8.6483     -0.00000
     14       9.4316     -0.00000
     15      10.3183     -0.00000
     16      10.7471     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5428      2.00000
      2      -3.5428      2.00000
      3      -2.4142      2.00000
      4      -2.4142      2.00000
      5       1.5446      2.00000
      6       1.5446      2.00000
      7       3.0186      2.00000
      8       3.0186      2.00000
      9       5.0243      2.00000
     10       5.0243      2.00000
     11       7.4489     -0.00000
     12       7.4489     -0.00000
     13       9.0134     -0.00000
     14       9.0134     -0.00000
     15      10.9080     -0.00000
     16      10.9080     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8462      2.00000
      2      -4.0482      2.00000
      3      -3.0608      2.00000
      4      -1.1731      2.00000
      5       3.2818      2.00000
      6       4.3822      2.00000
      7       4.8456      2.00000
      8       5.1103      2.00000
      9       5.4071      2.00001
     10       5.5094      2.00016
     11       5.9683      1.94243
     12       6.5830     -0.00460
     13       7.0423     -0.00000
     14       7.5642     -0.00000
     15       8.3653     -0.00000
     16       9.1616     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7403      2.00000
      2      -3.9353      2.00000
      3      -3.0248      2.00000
      4      -1.1815      2.00000
      5       2.9377      2.00000
      6       3.3202      2.00000
      7       4.1932      2.00000
      8       4.6583      2.00000
      9       5.3929      2.00000
     10       5.8676      2.07087
     11       6.0212      1.70550
     12       7.0418     -0.00000
     13       7.3884     -0.00000
     14       8.5387     -0.00000
     15       9.1058     -0.00000
     16       9.2890     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4343      2.00000
      2      -3.6063      2.00000
      3      -2.9684      2.00000
      4      -1.3007      2.00000
      5       1.9196      2.00000
      6       2.3938      2.00000
      7       3.2896      2.00000
      8       4.3072      2.00000
      9       4.7078      2.00000
     10       5.4295      2.00001
     11       6.3192     -0.05424
     12       8.3565     -0.00000
     13       8.5892     -0.00000
     14       9.1842     -0.00000
     15       9.8917     -0.00000
     16      10.1901     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9727      2.00000
      2      -3.1872      2.00000
      3      -2.9513      2.00000
      4      -1.7162      2.00000
      5       1.2774      2.00000
      6       1.8672      2.00000
      7       2.4650      2.00000
      8       3.5613      2.00000
      9       4.6517      2.00000
     10       5.3671      2.00000
     11       6.8469     -0.00000
     12       8.1525     -0.00000
     13       9.1260     -0.00000
     14       9.8623     -0.00000
     15      10.1209     -0.00000
     16      10.8244     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4668      2.00000
      2      -3.4668      2.00000
      3      -2.3694      2.00000
      4      -2.3694      2.00000
      5       1.3303      2.00000
      6       1.3303      2.00000
      7       2.7182      2.00000
      8       2.7182      2.00000
      9       5.0757      2.00000
     10       5.0757      2.00000
     11       7.4938     -0.00000
     12       7.4938     -0.00000
     13       9.4799     -0.00000
     14       9.4799     -0.00000
     15      10.6518     -0.00000
     16      10.6518     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0974      2.00000
      2      -3.9934      2.00000
      3      -2.8228      2.00000
      4      -0.9800      2.00000
      5       3.1084      2.00000
      6       4.0590      2.00000
      7       4.6340      2.00000
      8       4.9271      2.00000
      9       5.3846      2.00000
     10       5.8370      2.06424
     11       6.3773     -0.06888
     12       6.7540     -0.00006
     13       6.8702     -0.00000
     14       7.9807     -0.00000
     15       8.6191     -0.00000
     16       9.1074     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9869      2.00000
      2      -3.8806      2.00000
      3      -2.8045      2.00000
      4      -1.0210      2.00000
      5       2.6811      2.00000
      6       3.3590      2.00000
      7       4.0984      2.00000
      8       4.8479      2.00000
      9       5.4355      2.00002
     10       5.8154      2.05545
     11       6.1658      0.58564
     12       6.8285     -0.00001
     13       8.0206     -0.00000
     14       8.2955     -0.00000
     15       8.9113     -0.00000
     16       9.5118     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6641      2.00000
      2      -3.5498      2.00000
      3      -2.8179      2.00000
      4      -1.2362      2.00000
      5       1.8206      2.00000
      6       2.6153      2.00000
      7       3.5049      2.00000
      8       4.0716      2.00000
      9       4.9384      2.00000
     10       5.5178      2.00020
     11       6.5253     -0.01351
     12       7.7327     -0.00000
     13       8.7284     -0.00000
     14       9.1780     -0.00000
     15       9.5037     -0.00000
     16      10.3411     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1608      2.00000
      2      -3.0573      2.00000
      3      -3.0182      2.00000
      4      -1.7286      2.00000
      5       1.3880      2.00000
      6       2.1801      2.00000
      7       2.6100      2.00000
      8       3.7790      2.00000
      9       4.4942      2.00000
     10       5.3944      2.00000
     11       6.9887     -0.00000
     12       7.8871     -0.00000
     13       9.0862     -0.00000
     14       9.6166     -0.00000
     15      10.2190     -0.00000
     16      10.4808     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5609      2.00000
      2      -3.5609      2.00000
      3      -2.3807      2.00000
      4      -2.3807      2.00000
      5       1.5629      2.00000
      6       1.5629      2.00000
      7       2.9316      2.00000
      8       2.9316      2.00000
      9       4.9875      2.00000
     10       4.9875      2.00000
     11       7.4857     -0.00000
     12       7.4857     -0.00000
     13       9.5779     -0.00000
     14       9.5779     -0.00000
     15      10.2629     -0.00000
     16      10.2629     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4414      2.00000
      2      -4.1537      2.00000
      3      -2.1419      2.00000
      4      -0.5058      2.00000
      5       2.8953      2.00000
      6       3.6664      2.00000
      7       3.9811      2.00000
      8       4.7481      2.00000
      9       5.2731      2.00000
     10       5.5456      2.00043
     11       6.6362     -0.00143
     12       7.5322     -0.00000
     13       7.6770     -0.00000
     14       8.1993     -0.00000
     15       9.2462     -0.00000
     16       9.3508     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3266      2.00000
      2      -4.0389      2.00000
      3      -2.1867      2.00000
      4      -0.6423      2.00000
      5       2.5279      2.00000
      6       3.2301      2.00000
      7       3.9022      2.00000
      8       4.6882      2.00000
      9       5.5300      2.00028
     10       5.6673      2.00686
     11       6.6507     -0.00101
     12       6.8049     -0.00001
     13       8.2981     -0.00000
     14       8.7206     -0.00000
     15       8.8913     -0.00000
     16       9.6652     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9871      2.00000
      2      -3.7011      2.00000
      3      -2.4210      2.00000
      4      -1.0735      2.00000
      5       1.9475      2.00000
      6       2.8857      2.00000
      7       3.7606      2.00000
      8       4.2695      2.00000
      9       5.2080      2.00000
     10       5.4969      2.00011
     11       6.5292     -0.01264
     12       7.3960     -0.00000
     13       8.4436     -0.00000
     14       8.5656     -0.00000
     15       9.8248     -0.00000
     16       9.9152     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4423      2.00000
      2      -3.1817      2.00000
      3      -2.9624      2.00000
      4      -1.7200      2.00000
      5       1.7941      2.00000
      6       2.8642      2.00000
      7       3.2162      2.00000
      8       4.1296      2.00000
      9       4.5432      2.00000
     10       5.3687      2.00000
     11       6.6872     -0.00040
     12       7.7249     -0.00000
     13       8.2650     -0.00000
     14       9.1456     -0.00000
     15       9.3719     -0.00000
     16      10.3889     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7405      2.00000
      2      -3.7405      2.00000
      3      -2.4575      2.00000
      4      -2.4575      2.00000
      5       2.2033      2.00000
      6       2.2033      2.00000
      7       3.5741      2.00000
      8       3.5741      2.00000
      9       4.8563      2.00000
     10       4.8563      2.00000
     11       7.2547     -0.00000
     12       7.2547     -0.00000
     13       8.6435     -0.00000
     14       8.6435     -0.00000
     15      10.0820     -0.00000
     16      10.0820     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6756      2.00000
      2      -4.3340      2.00000
      3      -1.3668      2.00000
      4      -0.1263      2.00000
      5       2.8475      2.00000
      6       3.4019      2.00000
      7       3.5635      2.00000
      8       4.5414      2.00000
      9       4.5790      2.00000
     10       5.2695      2.00000
     11       7.2430     -0.00000
     12       7.9733     -0.00000
     13       8.2254     -0.00000
     14       8.6634     -0.00000
     15       9.5270     -0.00000
     16       9.8013     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5583      2.00000
      2      -4.2170      2.00000
      3      -1.5451      2.00000
      4      -0.3538      2.00000
      5       2.6503      2.00000
      6       3.2888      2.00000
      7       3.8376      2.00000
      8       3.9289      2.00000
      9       5.1644      2.00000
     10       5.4956      2.00011
     11       7.0464     -0.00000
     12       7.5447     -0.00000
     13       8.2216     -0.00000
     14       9.2289     -0.00000
     15       9.2757     -0.00000
     16       9.6222     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2098      2.00000
      2      -3.8712      2.00000
      3      -2.1277      2.00000
      4      -0.9284      2.00000
      5       2.3750      2.00000
      6       3.4690      2.00000
      7       3.6999      2.00000
      8       4.3100      2.00000
      9       5.1179      2.00000
     10       5.4997      2.00012
     11       6.7572     -0.00005
     12       7.0011     -0.00000
     13       8.3402     -0.00000
     14       8.6216     -0.00000
     15       8.8180     -0.00000
     16      10.1257     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6428      2.00000
      2      -3.3322      2.00000
      3      -2.9661      2.00000
      4      -1.7145      2.00000
      5       2.5216      2.00000
      6       3.7434      2.00000
      7       4.0690      2.00000
      8       4.1650      2.00000
      9       4.7197      2.00000
     10       5.2663      2.00000
     11       6.3470     -0.06949
     12       7.2479     -0.00000
     13       7.6677     -0.00000
     14       8.2945     -0.00000
     15       8.4208     -0.00000
     16       9.6978     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8884      2.00000
      2      -3.8884      2.00000
      3      -2.5516      2.00000
      4      -2.5516      2.00000
      5       3.1166      2.00000
      6       3.1166      2.00000
      7       4.3509      2.00000
      8       4.3509      2.00000
      9       4.7784      2.00000
     10       4.7784      2.00000
     11       6.5987     -0.00331
     12       6.5987     -0.00331
     13       7.9411     -0.00000
     14       7.9411     -0.00000
     15       8.8461     -0.00000
     16       8.8461     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.918 -67.560   0.035  -0.016  -0.000   0.057  -0.026  -0.000
-67.560 116.772  -0.058   0.026   0.000  -0.094   0.043   0.000
  0.035  -0.058   9.211   0.002  -0.000  14.669   0.003  -0.000
 -0.016   0.026   0.002   9.213   0.000   0.003  14.673   0.000
 -0.000   0.000  -0.000   0.000   9.213  -0.000   0.000  14.672
  0.057  -0.094  14.669   0.003  -0.000  23.371   0.004  -0.000
 -0.026   0.043   0.003  14.673   0.000   0.004  23.377   0.000
 -0.000   0.000  -0.000   0.000  14.672  -0.000   0.000  23.376
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.003  -0.005  -0.002   0.005  -0.000  -0.004   0.008  -0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.005  -0.003   0.000
  0.000  -0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.004
  0.002  -0.003  -0.005  -0.000  -0.000  -0.009  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.971   0.009  -0.115   0.056   0.000   0.019  -0.011   0.000   0.000   0.002  -0.003   0.000   0.003
  0.009   0.006   0.054  -0.025  -0.000  -0.014   0.006   0.000   0.000   0.001   0.000  -0.000   0.000
 -0.115   0.054   2.686   0.001   0.000  -0.663  -0.023   0.000   0.000   0.004  -0.049   0.000  -0.012
  0.056  -0.025   0.001   2.490  -0.000  -0.024  -0.621   0.000   0.000   0.052  -0.101   0.000   0.005
  0.000   0.000   0.000  -0.000   2.727   0.000  -0.000  -0.704   0.128   0.000   0.000   0.016   0.000
  0.019  -0.014  -0.663  -0.024   0.000   0.194   0.012   0.000   0.000  -0.000   0.011   0.000   0.004
 -0.011   0.006  -0.023  -0.621   0.000   0.012   0.183   0.000   0.000  -0.013   0.024   0.000  -0.001
 -0.000   0.000  -0.000   0.000  -0.704   0.000   0.000   0.211  -0.032   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.000   0.000   0.128   0.000   0.000  -0.032   0.018   0.000  -0.000   0.003  -0.000
  0.002   0.001   0.004   0.052   0.000  -0.000  -0.013   0.000   0.000   0.008  -0.002   0.000   0.000
 -0.003   0.000  -0.049  -0.101   0.000   0.011   0.024   0.000   0.000  -0.002   0.017   0.000  -0.001
  0.000  -0.000   0.000   0.000   0.016   0.000   0.000  -0.002   0.003   0.000  -0.000   0.007   0.000
  0.003   0.000  -0.012   0.005   0.000   0.004  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.30399    -7.30399    -7.30399
  Ewald    -185.89883  -214.44705  -224.39347     0.00000    -0.01585    -0.00000
  Hartree    22.66184    11.72468     2.70915    -0.00000    -1.35767    -0.00000
  E(xc)     -79.95251   -80.01118   -79.88106     0.00000    -0.04223     0.00000
  Local    -144.78404  -107.77781   -88.54957     0.00000     1.07269     0.00000
  n-local   331.86761   332.06145   331.07974     0.25417     0.62322    -0.54932
  augment   -68.54324   -68.91131   -68.71481    -0.00000    -0.09567    -0.00000
  Kinetic   132.12458   134.83382   135.06393     0.71111    -0.12695    -0.21894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17140     0.16861     0.00991     0.00000     0.05755     0.00000
  in kB       2.10342     2.06918     0.12163     0.00000     0.70624     0.00000
  external pressure =        1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      130.56
      direct lattice vectors                 reciprocal lattice vectors
     4.311443108  0.000000000  0.000000000     0.231940901  0.000000000  0.000000000
     0.000000000  4.655977752 -0.639228803     0.000000000  0.212827774 -0.014202459
     0.000000000  0.430076293  6.444812327     0.000000000  0.021109326  0.153754885

  length of vectors
     4.311443108  4.699653423  6.459146348     0.231940901  0.213301128  0.155197192


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.400E-13 0.102E+02 -.205E+02   -.961E-15 -.151E+02 0.227E+02   0.139E-16 0.477E+01 -.217E+01   -.808E-15 -.490E-03 0.599E-03
   -.338E-13 -.126E+02 -.250E+02   0.905E-15 0.170E+02 0.289E+02   0.000E+00 -.425E+01 -.384E+01   0.199E-14 0.266E-03 0.630E-03
   -.510E-13 0.126E+02 0.250E+02   -.316E-14 -.170E+02 -.289E+02   0.000E+00 0.425E+01 0.384E+01   -.190E-14 -.266E-03 -.630E-03
   -.224E-13 -.102E+02 0.205E+02   0.195E-14 0.151E+02 -.227E+02   -.139E-16 -.477E+01 0.217E+01   0.164E-15 0.490E-03 -.599E-03
 -----------------------------------------------------------------------------------------------
   -.147E-12 0.968E-06 0.198E-04   -.126E-14 0.178E-14 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.555E-15 0.142E-10 0.478E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23358      3.60847      3.82674         0.000000     -0.074628      0.074213
      1.07786      0.87492      4.89572         0.000000      0.121542     -0.026606
      3.23358      4.21113      0.90986         0.000000     -0.121542      0.026606
      1.07786      1.47759      1.97885         0.000000      0.074628     -0.074213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.16830162 eV

  energy  without entropy=      -16.17139836  energy(sigma->0) =      -16.16933386
 
 d Force = 0.1598018E-02[ 0.974E-03, 0.222E-02]  d Energy = 0.4038897E-02-0.244E-02
 d Force = 0.8104889E+00[ 0.790E+00, 0.831E+00]  d Ewald  = 0.4033364E+01-0.322E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004039  1 .order   -0.003949   -0.009505    0.001607
  (g-gl).g = 0.646E-02      g.g   = 0.821E-02  gl.gl    = 0.814E-02
 g(Force)  = 0.127E-02   g(Stress)= 0.694E-02 ortho     = 0.543E-03
 gamma     =   0.79362
 trial     =   1.10042
 opt step  =   0.94763  (harmonic =   0.94125) maximal distance =0.01395235
 next E    =   -16.168413   (d E  =  -0.00415)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.7989: real time    4.8491


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0067
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8666: real time    0.8679
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8834: real time    0.8863

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.2265199E-03  (-0.1185595E-02)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2043923 magnetization 

 Broyden mixing:
  rms(total) = 0.52472E-02    rms(broyden)= 0.52469E-02
  rms(prec ) = 0.99894E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.28839959
  Ewald energy   TEWEN  =      -624.17746322
  -Hartree energ DENC   =       -37.17322683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92443122
  PAW double counting   =      1140.69977926     -925.07675289
  entropy T*S    EENTRO =         0.00322237
  eigenvalues    EBANDS =        20.96595246
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16853610 eV

  energy without entropy =      -16.17175848  energy(sigma->0) =      -16.16961023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0047: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9308: real time    0.9318
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9543

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.6228654E-04  (-0.4933506E-04)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2047333 magnetization 

 Broyden mixing:
  rms(total) = 0.35353E-02    rms(broyden)= 0.35352E-02
  rms(prec ) = 0.61615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5688
  1.5688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.28839959
  Ewald energy   TEWEN  =      -624.17746322
  -Hartree energ DENC   =       -37.22405608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92825196
  PAW double counting   =      1139.70110357     -924.07820092
  entropy T*S    EENTRO =         0.00321924
  eigenvalues    EBANDS =        21.02079158
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16847382 eV

  energy without entropy =      -16.17169306  energy(sigma->0) =      -16.16954690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.9182: real time    0.9193
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9318: real time    0.9426

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.5896837E-04  (-0.9855312E-05)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2035874 magnetization 

 Broyden mixing:
  rms(total) = 0.63064E-03    rms(broyden)= 0.63063E-03
  rms(prec ) = 0.10525E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5152
  0.9493  2.0812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.28839959
  Ewald energy   TEWEN  =      -624.17746322
  -Hartree energ DENC   =       -37.28139756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93444214
  PAW double counting   =      1136.94100937     -921.31795710
  entropy T*S    EENTRO =         0.00321415
  eigenvalues    EBANDS =        21.08423769
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16841485 eV

  energy without entropy =      -16.17162900  energy(sigma->0) =      -16.16948623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6064: real time    0.6078
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6202: real time    0.6306

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1860064E-05  (-0.4674766E-06)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2034235 magnetization 

 Broyden mixing:
  rms(total) = 0.51012E-03    rms(broyden)= 0.51012E-03
  rms(prec ) = 0.60598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8443
  1.0661  2.2335  2.2335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.28839959
  Ewald energy   TEWEN  =      -624.17746322
  -Hartree energ DENC   =       -37.28633734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93543183
  PAW double counting   =      1136.92192002     -921.29816676
  entropy T*S    EENTRO =         0.00321562
  eigenvalues    EBANDS =        21.08946655
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16841299 eV

  energy without entropy =      -16.17162861  energy(sigma->0) =      -16.16948486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5813: real time    0.5827
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.5859: real time    0.5962

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.5577473E-06  (-0.8362874E-07)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2034235 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.28839959
  Ewald energy   TEWEN  =      -624.17746322
  -Hartree energ DENC   =       -37.28769385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93596310
  PAW double counting   =      1137.31658609     -921.69200442
  entropy T*S    EENTRO =         0.00321629
  eigenvalues    EBANDS =        21.09052581
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.16841243 eV

  energy without entropy =      -16.17162872  energy(sigma->0) =      -16.16948452


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.7490       2 -86.7638       3 -86.7638       4 -86.7490
 
 
 
 E-fermi :   6.0969     XC(G=0):  -9.1567     alpha+bet :-10.9446


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0520      2.00000
      2      -3.6737      2.00000
      3      -1.1463      2.00000
      4      -0.4912      2.00000
      5       2.1245      2.00000
      6       2.9985      2.00000
      7       3.3802      2.00000
      8       4.4023      2.00000
      9       5.0462      2.00000
     10       5.3961      2.00001
     11       7.8351     -0.00000
     12       7.9147     -0.00000
     13       9.0775     -0.00000
     14       9.1792     -0.00000
     15       9.4409     -0.00000
     16       9.5103     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9336      2.00000
      2      -3.5583      2.00000
      3      -1.4820      2.00000
      4      -0.5002      2.00000
      5       2.0312      2.00000
      6       2.9744      2.00000
      7       3.3235      2.00000
      8       4.5642      2.00000
      9       4.9894      2.00000
     10       5.2196      2.00000
     11       7.8127     -0.00000
     12       8.1552     -0.00000
     13       8.7635     -0.00000
     14       9.1097     -0.00000
     15       9.2379     -0.00000
     16       9.8982     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5812      2.00000
      2      -3.2185      2.00000
      3      -2.3029      2.00000
      4      -0.6619      2.00000
      5       1.8114      2.00000
      6       3.1255      2.00000
      7       3.4560      2.00000
      8       4.2466      2.00000
      9       5.0038      2.00000
     10       5.1774      2.00000
     11       7.3884     -0.00000
     12       7.4897     -0.00000
     13       8.8034     -0.00000
     14       9.2054     -0.00000
     15       9.4025     -0.00000
     16       9.9315     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0047      2.00000
      2      -3.2983      2.00000
      3      -2.6575      2.00000
      4      -1.1976      2.00000
      5       1.9250      2.00000
      6       3.2602      2.00000
      7       3.6763      2.00000
      8       3.9090      2.00000
      9       4.8855      2.00000
     10       5.1578      2.00000
     11       6.8493     -0.00000
     12       6.9616     -0.00000
     13       8.7573     -0.00000
     14       8.9686     -0.00000
     15       9.3423     -0.00000
     16       9.3635     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2269      2.00000
      2      -4.2269      2.00000
      3      -1.9501      2.00000
      4      -1.9501      2.00000
      5       2.4891      2.00000
      6       2.4891      2.00000
      7       4.1929      2.00000
      8       4.1929      2.00000
      9       4.6829      2.00000
     10       4.6829      2.00000
     11       6.8559     -0.00000
     12       6.8559     -0.00000
     13       8.5108     -0.00000
     14       8.5108     -0.00000
     15       9.4324     -0.00000
     16       9.4324     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9689      2.00000
      2      -3.6226      2.00000
      3      -1.5852      2.00000
      4      -0.3216      2.00000
      5       1.9304      2.00000
      6       3.0958      2.00000
      7       3.4458      2.00000
      8       4.7724      2.00000
      9       5.1031      2.00000
     10       5.2183      2.00000
     11       7.7882     -0.00000
     12       7.9972     -0.00000
     13       8.4882     -0.00000
     14       9.1318     -0.00000
     15       9.5267     -0.00000
     16       9.5575     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8513      2.00000
      2      -3.5077      2.00000
      3      -1.7754      2.00000
      4      -0.4188      2.00000
      5       1.8730      2.00000
      6       2.6964      2.00000
      7       3.8901      2.00000
      8       4.3040      2.00000
      9       4.9751      2.00000
     10       5.5822      2.00166
     11       7.1632     -0.00000
     12       8.0749     -0.00000
     13       8.9051     -0.00000
     14       9.2132     -0.00000
     15       9.3230     -0.00000
     16       9.9147     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5017      2.00000
      2      -3.1689      2.00000
      3      -2.3904      2.00000
      4      -0.6816      2.00000
      5       1.8418      2.00000
      6       2.3955      2.00000
      7       3.9318      2.00000
      8       4.4283      2.00000
      9       4.5315      2.00000
     10       5.2793      2.00000
     11       6.9307     -0.00000
     12       8.0107     -0.00000
     13       8.7900     -0.00000
     14       9.0348     -0.00000
     15       9.4432     -0.00000
     16      10.3066     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9321      2.00000
      2      -3.2781      2.00000
      3      -2.6208      2.00000
      4      -1.2040      2.00000
      5       1.9581      2.00000
      6       2.6513      2.00000
      7       3.3012      2.00000
      8       4.2116      2.00000
      9       4.5911      2.00000
     10       4.9796      2.00000
     11       6.9459     -0.00000
     12       7.6835     -0.00000
     13       8.5217     -0.00000
     14       8.8560     -0.00000
     15       9.3739     -0.00000
     16      10.1408     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1700      2.00000
      2      -4.1700      2.00000
      3      -1.9256      2.00000
      4      -1.9256      2.00000
      5       2.4586      2.00000
      6       2.4586      2.00000
      7       3.3766      2.00000
      8       3.3766      2.00000
      9       4.9518      2.00000
     10       4.9518      2.00000
     11       7.0757     -0.00000
     12       7.0757     -0.00000
     13       8.8670     -0.00000
     14       8.8670     -0.00000
     15       9.4740     -0.00000
     16       9.4740     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7318      2.00000
      2      -3.5152      2.00000
      3      -2.3018      2.00000
      4      -0.2736      2.00000
      5       1.5840      2.00000
      6       3.3737      2.00000
      7       3.9099      2.00000
      8       4.3787      2.00000
      9       5.2297      2.00000
     10       5.8542      2.07088
     11       7.2452     -0.00000
     12       7.5836     -0.00000
     13       8.1409     -0.00000
     14       9.0775     -0.00000
     15       9.3199     -0.00000
     16      10.0202     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6167      2.00000
      2      -3.4023      2.00000
      3      -2.3601      2.00000
      4      -0.3853      2.00000
      5       1.6648      2.00000
      6       2.5386      2.00000
      7       4.0757      2.00000
      8       4.5981      2.00000
      9       4.8177      2.00000
     10       5.7529      2.03540
     11       6.7628     -0.00003
     12       8.0081     -0.00000
     13       8.6698     -0.00000
     14       8.9090     -0.00000
     15       9.4904     -0.00000
     16      10.1897     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2763      2.00000
      2      -3.0736      2.00000
      3      -2.6344      2.00000
      4      -0.7198      2.00000
      5       1.8812      2.00000
      6       1.9111      2.00000
      7       3.4277      2.00000
      8       4.1994      2.00000
      9       4.3880      2.00000
     10       5.5536      2.00084
     11       7.0790     -0.00000
     12       7.5421     -0.00000
     13       8.9563     -0.00000
     14       9.4338     -0.00000
     15       9.9979     -0.00000
     16      10.4696     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7290      2.00000
      2      -3.2569      2.00000
      3      -2.5310      2.00000
      4      -1.2228      2.00000
      5       1.6825      2.00000
      6       2.3185      2.00000
      7       2.8565      2.00000
      8       3.5920      2.00000
      9       3.9327      2.00000
     10       5.0773      2.00000
     11       7.3743     -0.00000
     12       7.7440     -0.00000
     13       8.7626     -0.00000
     14       9.5735     -0.00000
     15       9.9217     -0.00000
     16      10.8168     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0196      2.00000
      2      -4.0196      2.00000
      3      -1.8749      2.00000
      4      -1.8749      2.00000
      5       2.0348      2.00000
      6       2.0348      2.00000
      7       2.9845      2.00000
      8       2.9845      2.00000
      9       4.3309      2.00000
     10       4.3309      2.00000
     11       7.8377     -0.00000
     12       7.8377     -0.00000
     13       8.7612     -0.00000
     14       8.7612     -0.00000
     15      10.6209     -0.00000
     16      10.6209     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.4001      2.00000
      2      -3.5798      2.00000
      3      -2.7500      2.00000
      4      -0.4801      2.00000
      5       1.5266      2.00000
      6       3.7531      2.00000
      7       3.7662      2.00000
      8       4.5979      2.00000
      9       5.2633      2.00000
     10       6.3508     -0.07034
     11       6.7456     -0.00004
     12       6.9134     -0.00000
     13       8.1611     -0.00000
     14       8.8660     -0.00000
     15       8.9262     -0.00000
     16      10.4543     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2893      2.00000
      2      -3.4820      2.00000
      3      -2.7331      2.00000
      4      -0.5323      2.00000
      5       1.6355      2.00000
      6       2.6944      2.00000
      7       3.7176      2.00000
      8       4.3295      2.00000
      9       5.0926      2.00000
     10       5.8986      2.04841
     11       6.9092     -0.00000
     12       7.9509     -0.00000
     13       8.1029     -0.00000
     14       8.7875     -0.00000
     15       9.5774     -0.00000
     16      10.3907     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9648      2.00000
      2      -3.2508      2.00000
      3      -2.7048      2.00000
      4      -0.7617      2.00000
      5       1.6948      2.00000
      6       1.9594      2.00000
      7       3.0901      2.00000
      8       3.7890      2.00000
      9       3.9685      2.00000
     10       5.5463      2.00069
     11       7.3338     -0.00000
     12       7.7909     -0.00000
     13       8.9957     -0.00000
     14       9.8020     -0.00000
     15       9.9515     -0.00000
     16      10.7479     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4570      2.00000
      2      -3.3195      2.00000
      3      -2.4362      2.00000
      4      -1.2278      2.00000
      5       1.2804      2.00000
      6       2.1323      2.00000
      7       2.5818      2.00000
      8       3.2490      2.00000
      9       3.6895      2.00000
     10       4.5084      2.00000
     11       7.0847     -0.00000
     12       8.1245     -0.00000
     13       9.1104     -0.00000
     14      10.6431     -0.00000
     15      10.8330     -0.00000
     16      11.1213     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8445      2.00000
      2      -3.8445      2.00000
      3      -1.8459      2.00000
      4      -1.8459      2.00000
      5       1.4956      2.00000
      6       1.4956      2.00000
      7       3.0727      2.00000
      8       3.0727      2.00000
      9       3.7041      2.00000
     10       3.7041      2.00000
     11       7.4139     -0.00000
     12       7.4139     -0.00000
     13      10.0980     -0.00000
     14      10.0980     -0.00000
     15      11.2319     -0.00000
     16      11.2319     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1975      2.00000
      2      -3.7752      2.00000
      3      -2.7904      2.00000
      4      -0.6268      2.00000
      5       1.5939      2.00000
      6       3.4707      2.00000
      7       4.0134      2.00000
      8       5.1642      2.00000
      9       5.2312      2.00000
     10       5.6306      2.00476
     11       6.7181     -0.00010
     12       7.3114     -0.00000
     13       7.9398     -0.00000
     14       8.7167     -0.00000
     15       8.7212     -0.00000
     16      10.6090     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0898      2.00000
      2      -3.6849      2.00000
      3      -2.7494      2.00000
      4      -0.6459      2.00000
      5       1.6912      2.00000
      6       2.8677      2.00000
      7       3.5280      2.00000
      8       4.0249      2.00000
      9       5.1247      2.00000
     10       6.3076     -0.05969
     11       6.9160     -0.00000
     12       7.5058     -0.00000
     13       8.0542     -0.00000
     14       8.9889     -0.00000
     15       9.5542     -0.00000
     16      10.3192     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7773      2.00000
      2      -3.4668      2.00000
      3      -2.6455      2.00000
      4      -0.7903      2.00000
      5       1.6998      2.00000
      6       1.9543      2.00000
      7       2.9212      2.00000
      8       3.6094      2.00000
      9       3.9193      2.00000
     10       5.3149      2.00000
     11       7.3509     -0.00000
     12       8.6217     -0.00000
     13       8.7106     -0.00000
     14       9.2864     -0.00000
     15      10.2723     -0.00000
     16      10.9372     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2999      2.00000
      2      -3.4009      2.00000
      3      -2.3932      2.00000
      4      -1.2171      2.00000
      5       1.1467      2.00000
      6       1.8935      2.00000
      7       2.5935      2.00000
      8       3.3054      2.00000
      9       3.5472      2.00000
     10       4.2080      2.00000
     11       6.9699     -0.00000
     12       7.9068     -0.00000
     13      10.1196     -0.00000
     14      10.4771     -0.00000
     15      11.0134     -0.00000
     16      11.3642     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7620      2.00000
      2      -3.7620      2.00000
      3      -1.8452      2.00000
      4      -1.8452      2.00000
      5       1.3025      2.00000
      6       1.3025      2.00000
      7       3.1391      2.00000
      8       3.1391      2.00000
      9       3.4605      2.00000
     10       3.4605      2.00000
     11       7.1906     -0.00000
     12       7.1906     -0.00000
     13      10.9443     -0.00000
     14      10.9443     -0.00000
     15      11.2845     -0.00000
     16      11.2845     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9609      2.00000
      2      -3.9652      2.00000
      3      -1.0938      2.00000
      4      -0.2600      2.00000
      5       2.3555      2.00000
      6       3.0937      2.00000
      7       3.2158      2.00000
      8       4.2899      2.00000
      9       4.8228      2.00000
     10       5.8626      2.06998
     11       7.5693     -0.00000
     12       7.6200     -0.00000
     13       8.3459     -0.00000
     14       9.2430     -0.00000
     15       9.5037     -0.00000
     16       9.9557     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8426      2.00000
      2      -3.8488      2.00000
      3      -1.4188      2.00000
      4      -0.3378      2.00000
      5       2.2540      2.00000
      6       3.0368      2.00000
      7       3.2647      2.00000
      8       4.4699      2.00000
      9       4.7946      2.00000
     10       5.6566      2.00791
     11       7.6498     -0.00000
     12       7.9369     -0.00000
     13       8.2111     -0.00000
     14       8.8028     -0.00000
     15       9.3781     -0.00000
     16      10.1525     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4908      2.00000
      2      -3.5053      2.00000
      3      -2.2257      2.00000
      4      -0.6879      2.00000
      5       2.1234      2.00000
      6       3.1440      2.00000
      7       3.5256      2.00000
      8       4.5982      2.00000
      9       4.9153      2.00000
     10       5.1313      2.00000
     11       7.3893     -0.00000
     12       7.4757     -0.00000
     13       7.9293     -0.00000
     14       8.9148     -0.00000
     15       9.3604     -0.00000
     16      10.0095     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9157      2.00000
      2      -3.2309      2.00000
      3      -2.9175      2.00000
      4      -1.3851      2.00000
      5       2.3586      2.00000
      6       3.4495      2.00000
      7       3.9038      2.00000
      8       4.1802      2.00000
      9       4.7393      2.00000
     10       5.1491      2.00000
     11       6.7040     -0.00015
     12       6.8502     -0.00000
     13       8.1967     -0.00000
     14       8.6096     -0.00000
     15       8.8673     -0.00000
     16       9.4495     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1406      2.00000
      2      -4.1406      2.00000
      3      -2.2020      2.00000
      4      -2.2020      2.00000
      5       2.9582      2.00000
      6       2.9582      2.00000
      7       4.2488      2.00000
      8       4.2488      2.00000
      9       4.7343      2.00000
     10       4.7343      2.00000
     11       6.6425     -0.00079
     12       6.6425     -0.00079
     13       8.1979     -0.00000
     14       8.1979     -0.00000
     15       9.0252     -0.00000
     16       9.0252     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8676      2.00000
      2      -3.9429      2.00000
      3      -1.5065      2.00000
      4      -0.1274      2.00000
      5       2.1661      2.00000
      6       3.2064      2.00000
      7       3.4240      2.00000
      8       4.5891      2.00000
      9       4.8437      2.00000
     10       5.6072      2.00291
     11       7.2943     -0.00000
     12       7.7020     -0.00000
     13       8.6604     -0.00000
     14       8.6726     -0.00000
     15       9.5696     -0.00000
     16       9.6168     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7503      2.00000
      2      -3.8264      2.00000
      3      -1.7057      2.00000
      4      -0.2619      2.00000
      5       2.1423      2.00000
      6       2.6589      2.00000
      7       3.9915      2.00000
      8       4.1764      2.00000
      9       5.1957      2.00000
     10       5.5257      2.00041
     11       7.2541     -0.00000
     12       7.4071     -0.00000
     13       8.6192     -0.00000
     14       8.9058     -0.00000
     15       9.2501     -0.00000
     16      10.1807     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4019      2.00000
      2      -3.4819      2.00000
      3      -2.3185      2.00000
      4      -0.6795      2.00000
      5       2.2260      2.00000
      6       2.3000      2.00000
      7       4.0365      2.00000
      8       4.5315      2.00000
      9       4.9579      2.00000
     10       5.1135      2.00000
     11       6.8424     -0.00000
     12       7.6379     -0.00000
     13       8.3132     -0.00000
     14       8.6970     -0.00000
     15       9.3593     -0.00000
     16      10.4128     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8347      2.00000
      2      -3.2002      2.00000
      3      -2.9130      2.00000
      4      -1.3801      2.00000
      5       2.3595      2.00000
      6       2.6397      2.00000
      7       3.8923      2.00000
      8       4.1989      2.00000
      9       4.5492      2.00000
     10       5.1041      2.00000
     11       6.8007     -0.00001
     12       7.5973     -0.00000
     13       8.0484     -0.00000
     14       8.5032     -0.00000
     15       9.1587     -0.00000
     16       9.8401     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0775      2.00000
      2      -4.0775      2.00000
      3      -2.1896      2.00000
      4      -2.1896      2.00000
      5       2.8298      2.00000
      6       2.8298      2.00000
      7       3.5319      2.00000
      8       3.5319      2.00000
      9       4.9744      2.00000
     10       4.9744      2.00000
     11       6.9908     -0.00000
     12       6.9908     -0.00000
     13       8.5026     -0.00000
     14       8.5026     -0.00000
     15       9.1440     -0.00000
     16       9.1440     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6201      2.00000
      2      -3.8412      2.00000
      3      -2.2358      2.00000
      4      -0.2256      2.00000
      5       1.9457      2.00000
      6       3.4998      2.00000
      7       3.9078      2.00000
      8       4.7905      2.00000
      9       4.9535      2.00000
     10       5.6021      2.00260
     11       7.1996     -0.00000
     12       7.3680     -0.00000
     13       7.6832     -0.00000
     14       8.8082     -0.00000
     15       9.3452     -0.00000
     16      10.0068     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5055      2.00000
      2      -3.7258      2.00000
      3      -2.2979      2.00000
      4      -0.3508      2.00000
      5       2.0483      2.00000
      6       2.5572      2.00000
      7       4.0287      2.00000
      8       4.6558      2.00000
      9       5.1539      2.00000
     10       5.6314      2.00484
     11       6.6866     -0.00025
     12       7.3632     -0.00000
     13       8.5126     -0.00000
     14       8.8829     -0.00000
     15       9.1841     -0.00000
     16      10.2564     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1671      2.00000
      2      -3.3853      2.00000
      3      -2.5766      2.00000
      4      -0.7480      2.00000
      5       1.8077      2.00000
      6       2.3599      2.00000
      7       3.4092      2.00000
      8       4.3021      2.00000
      9       4.6414      2.00000
     10       5.6644      2.00915
     11       6.9921     -0.00000
     12       7.3250     -0.00000
     13       8.7407     -0.00000
     14       8.8015     -0.00000
     15       9.8931     -0.00000
     16      10.3529     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6240      2.00000
      2      -3.1748      2.00000
      3      -2.8336      2.00000
      4      -1.3808      2.00000
      5       1.6494      2.00000
      6       2.6426      2.00000
      7       3.1840      2.00000
      8       3.6237      2.00000
      9       4.1906      2.00000
     10       5.0573      2.00000
     11       7.3203     -0.00000
     12       7.7331     -0.00000
     13       8.5673     -0.00000
     14       9.3955     -0.00000
     15       9.4535     -0.00000
     16      10.3271     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9230      2.00000
      2      -3.9230      2.00000
      3      -2.1324      2.00000
      4      -2.1324      2.00000
      5       2.0669      2.00000
      6       2.0669      2.00000
      7       3.5112      2.00000
      8       3.5112      2.00000
      9       4.2375      2.00000
     10       4.2375      2.00000
     11       7.7891     -0.00000
     12       7.7891     -0.00000
     13       8.7360     -0.00000
     14       8.7360     -0.00000
     15      10.0351     -0.00000
     16      10.0351     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2813      2.00000
      2      -3.7975      2.00000
      3      -2.7919      2.00000
      4      -0.6027      2.00000
      5       2.0285      2.00000
      6       3.9029      2.00000
      7       4.0912      2.00000
      8       4.8039      2.00000
      9       5.0327      2.00000
     10       6.2408      0.06707
     11       6.3894     -0.05856
     12       6.9371     -0.00000
     13       7.5826     -0.00000
     14       8.4847     -0.00000
     15       8.8548     -0.00000
     16      10.6004     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1713      2.00000
      2      -3.6878      2.00000
      3      -2.7830      2.00000
      4      -0.6498      2.00000
      5       2.1109      2.00000
      6       2.7553      2.00000
      7       4.0840      2.00000
      8       4.2459      2.00000
      9       5.0770      2.00000
     10       5.9687      1.87519
     11       6.7878     -0.00001
     12       7.2981     -0.00000
     13       8.0709     -0.00000
     14       8.6635     -0.00000
     15       9.2745     -0.00000
     16      10.4736     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8499      2.00000
      2      -3.3815      2.00000
      3      -2.8128      2.00000
      4      -0.8763      2.00000
      5       1.6779      2.00000
      6       2.3303      2.00000
      7       3.2727      2.00000
      8       3.6680      2.00000
      9       4.3514      2.00000
     10       5.4594      2.00006
     11       7.2635     -0.00000
     12       7.7800     -0.00000
     13       9.0955     -0.00000
     14       9.3182     -0.00000
     15       9.7731     -0.00000
     16      10.2104     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3488      2.00000
      2      -3.2520      2.00000
      3      -2.7007      2.00000
      4      -1.3875      2.00000
      5       1.2318      2.00000
      6       2.1272      2.00000
      7       3.0195      2.00000
      8       3.2688      2.00000
      9       4.1112      2.00000
     10       4.4156      2.00000
     11       7.2812     -0.00000
     12       8.2838     -0.00000
     13       8.9664     -0.00000
     14       9.6973     -0.00000
     15      10.4648     -0.00000
     16      10.9597     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7492      2.00000
      2      -3.7492      2.00000
      3      -2.0739      2.00000
      4      -2.0739      2.00000
      5       1.4664      2.00000
      6       1.4664      2.00000
      7       3.4046      2.00000
      8       3.4046      2.00000
      9       3.7841      2.00000
     10       3.7841      2.00000
     11       7.6584     -0.00000
     12       7.6584     -0.00000
     13       9.5342     -0.00000
     14       9.5342     -0.00000
     15      10.8928     -0.00000
     16      10.8928     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0974      2.00000
      2      -3.8225      2.00000
      3      -2.9583      2.00000
      4      -0.8494      2.00000
      5       2.1011      2.00000
      6       3.9968      2.00000
      7       4.1127      2.00000
      8       5.0812      2.00000
      9       5.3125      2.00000
     10       5.6801      2.01209
     11       6.6363     -0.00092
     12       6.8849     -0.00000
     13       7.4650     -0.00000
     14       8.2996     -0.00000
     15       8.5757     -0.00000
     16      10.3164     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9902      2.00000
      2      -3.7221      2.00000
      3      -2.9205      2.00000
      4      -0.8632      2.00000
      5       2.1349      2.00000
      6       3.0151      2.00000
      7       3.8271      2.00000
      8       4.2435      2.00000
      9       4.9675      2.00000
     10       6.2225      0.13561
     11       6.8538     -0.00000
     12       7.2307     -0.00000
     13       7.8340     -0.00000
     14       8.9181     -0.00000
     15       9.0853     -0.00000
     16      10.2101     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6792      2.00000
      2      -3.4599      2.00000
      3      -2.8355      2.00000
      4      -0.9944      2.00000
      5       1.6895      2.00000
      6       2.3376      2.00000
      7       3.0327      2.00000
      8       3.6958      2.00000
      9       4.2523      2.00000
     10       5.0874      2.00000
     11       7.4363     -0.00000
     12       8.4087     -0.00000
     13       8.9563     -0.00000
     14       9.2915     -0.00000
     15       9.6153     -0.00000
     16      10.6001     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2056      2.00000
      2      -3.3292      2.00000
      3      -2.6046      2.00000
      4      -1.4093      2.00000
      5       1.1448      2.00000
      6       1.8494      2.00000
      7       2.7851      2.00000
      8       3.4120      2.00000
      9       3.9384      2.00000
     10       4.1683      2.00000
     11       7.3315     -0.00000
     12       8.2686     -0.00000
     13       9.4446     -0.00000
     14      10.1233     -0.00000
     15      10.5054     -0.00000
     16      10.9725     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6756      2.00000
      2      -3.6756      2.00000
      3      -2.0368      2.00000
      4      -2.0368      2.00000
      5       1.2642      2.00000
      6       1.2642      2.00000
      7       3.1191      2.00000
      8       3.1191      2.00000
      9       3.8035      2.00000
     10       3.8035      2.00000
     11       7.6184     -0.00000
     12       7.6184     -0.00000
     13       9.9486     -0.00000
     14       9.9486     -0.00000
     15      11.1545     -0.00000
     16      11.1545     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.3260      2.00000
      2      -3.6240      2.00000
      3      -2.8774      2.00000
      4      -0.7144      2.00000
      5       1.9746      2.00000
      6       3.8254      2.00000
      7       4.2359      2.00000
      8       4.7679      2.00000
      9       5.2311      2.00000
     10       6.4213     -0.04408
     11       6.6848     -0.00026
     12       6.8194     -0.00000
     13       7.2850     -0.00000
     14       8.6321     -0.00000
     15       8.7781     -0.00000
     16       9.9181     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2150      2.00000
      2      -3.5168      2.00000
      3      -2.8610      2.00000
      4      -0.7630      2.00000
      5       2.0134      2.00000
      6       2.8261      2.00000
      7       4.0412      2.00000
      8       4.5646      2.00000
      9       5.0328      2.00000
     10       5.8389      2.06971
     11       6.7220     -0.00009
     12       7.5606     -0.00000
     13       8.2941     -0.00000
     14       8.5645     -0.00000
     15       8.9896     -0.00000
     16      10.1782     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -3.2252      2.00000
      3      -2.8647      2.00000
      4      -0.9867      2.00000
      5       1.6551      2.00000
      6       2.4983      2.00000
      7       3.0506      2.00000
      8       3.6775      2.00000
      9       4.5580      2.00000
     10       5.2448      2.00000
     11       7.5141     -0.00000
     12       7.7292     -0.00000
     13       8.8654     -0.00000
     14       9.5072     -0.00000
     15       9.7311     -0.00000
     16      10.6609     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3811      2.00000
      2      -3.2360      2.00000
      3      -2.6214      2.00000
      4      -1.4389      2.00000
      5       1.2916      2.00000
      6       2.1308      2.00000
      7       2.8731      2.00000
      8       3.2132      2.00000
      9       4.1416      2.00000
     10       4.3000      2.00000
     11       7.6058     -0.00000
     12       8.3380     -0.00000
     13       8.9018     -0.00000
     14      10.0892     -0.00000
     15      10.3981     -0.00000
     16      10.7450     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7673      2.00000
      2      -3.7673      2.00000
      3      -2.0274      2.00000
      4      -2.0274      2.00000
      5       1.4737      2.00000
      6       1.4737      2.00000
      7       3.2600      2.00000
      8       3.2600      2.00000
      9       3.7652      2.00000
     10       3.7652      2.00000
     11       7.9366     -0.00000
     12       7.9366     -0.00000
     13       9.6664     -0.00000
     14       9.6664     -0.00000
     15      10.6015     -0.00000
     16      10.6015     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6576      2.00000
      2      -3.6994      2.00000
      3      -2.2938      2.00000
      4      -0.3718      2.00000
      5       1.9092      2.00000
      6       3.4395      2.00000
      7       3.7996      2.00000
      8       5.1200      2.00000
      9       5.1481      2.00000
     10       5.7542      2.03596
     11       7.2149     -0.00000
     12       7.5395     -0.00000
     13       7.5487     -0.00000
     14       8.5602     -0.00000
     15       9.2916     -0.00000
     16       9.8878     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5424      2.00000
      2      -3.5865      2.00000
      3      -2.3411      2.00000
      4      -0.5073      2.00000
      5       1.9804      2.00000
      6       2.6194      2.00000
      7       4.1190      2.00000
      8       4.6462      2.00000
      9       5.1117      2.00000
     10       5.8259      2.06656
     11       6.6926     -0.00021
     12       7.6330     -0.00000
     13       8.5428     -0.00000
     14       8.6967     -0.00000
     15       8.9702     -0.00000
     16      10.1939     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2018      2.00000
      2      -3.2550      2.00000
      3      -2.5910      2.00000
      4      -0.8928      2.00000
      5       1.8249      2.00000
      6       2.4692      2.00000
      7       3.3053      2.00000
      8       4.0987      2.00000
      9       4.9843      2.00000
     10       5.3651      2.00000
     11       6.8161     -0.00000
     12       8.0303     -0.00000
     13       8.5054     -0.00000
     14       8.9182     -0.00000
     15       9.9767     -0.00000
     16      10.3518     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6539      2.00000
      2      -3.1825      2.00000
      3      -2.7278      2.00000
      4      -1.4246      2.00000
      5       1.6768      2.00000
      6       2.8085      2.00000
      7       2.9399      2.00000
      8       3.4350      2.00000
      9       4.3687      2.00000
     10       4.7415      2.00000
     11       7.3622     -0.00000
     12       8.1694     -0.00000
     13       8.7175     -0.00000
     14       9.2732     -0.00000
     15       9.6395     -0.00000
     16      10.6052     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9438      2.00000
      2      -3.9438      2.00000
      3      -2.0757      2.00000
      4      -2.0757      2.00000
      5       2.0432      2.00000
      6       2.0432      2.00000
      7       3.5282      2.00000
      8       3.5282      2.00000
      9       4.0138      2.00000
     10       4.0138      2.00000
     11       8.1692     -0.00000
     12       8.1692     -0.00000
     13       8.6103     -0.00000
     14       8.6103     -0.00000
     15      10.2868     -0.00000
     16      10.2868     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8872      2.00000
      2      -3.8734      2.00000
      3      -1.5355      2.00000
      4      -0.2022      2.00000
      5       2.1252      2.00000
      6       3.1759      2.00000
      7       3.3113      2.00000
      8       4.8546      2.00000
      9       4.9276      2.00000
     10       5.6798      2.01202
     11       7.5070     -0.00000
     12       7.8324     -0.00000
     13       8.2485     -0.00000
     14       8.4727     -0.00000
     15       9.6937     -0.00000
     16       9.9509     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7696      2.00000
      2      -3.7584      2.00000
      3      -1.7134      2.00000
      4      -0.3727      2.00000
      5       2.1384      2.00000
      6       2.7389      2.00000
      7       3.7944      2.00000
      8       4.1638      2.00000
      9       5.4855      2.00014
     10       5.5434      2.00065
     11       7.1853     -0.00000
     12       7.8094     -0.00000
     13       8.2309     -0.00000
     14       9.0762     -0.00000
     15       9.2392     -0.00000
     16      10.1608     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4202      2.00000
      2      -3.4198      2.00000
      3      -2.3094      2.00000
      4      -0.7758      2.00000
      5       2.0631      2.00000
      6       2.6807      2.00000
      7       3.8089      2.00000
      8       4.2406      2.00000
      9       4.8839      2.00000
     10       5.4246      2.00002
     11       6.8072     -0.00001
     12       7.9897     -0.00000
     13       8.5346     -0.00000
     14       8.7112     -0.00000
     15       9.0390     -0.00000
     16      10.3453     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8510      2.00000
      2      -3.2122      2.00000
      3      -2.8476      2.00000
      4      -1.3964      2.00000
      5       2.1550      2.00000
      6       3.1122      2.00000
      7       3.4936      2.00000
      8       4.2226      2.00000
      9       4.6314      2.00000
     10       4.8229      2.00000
     11       6.6720     -0.00037
     12       7.7665     -0.00000
     13       8.4547     -0.00000
     14       8.7476     -0.00000
     15       8.8686     -0.00000
     16      10.0189     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0901      2.00000
      2      -4.0901      2.00000
      3      -2.1543      2.00000
      4      -2.1543      2.00000
      5       2.6917      2.00000
      6       2.6917      2.00000
      7       3.8048      2.00000
      8       3.8048      2.00000
      9       4.6311      2.00000
     10       4.6311      2.00000
     11       6.9499     -0.00000
     12       6.9499     -0.00000
     13       8.8949     -0.00000
     14       8.8949     -0.00000
     15       9.1771     -0.00000
     16       9.1771     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7641      2.00000
      2      -4.4243      2.00000
      3      -0.9770      2.00000
      4      -0.0861      2.00000
      5       2.9433      2.00000
      6       3.3035      2.00000
      7       3.4848      2.00000
      8       4.0011      2.00000
      9       4.4305      2.00000
     10       5.1809      2.00000
     11       7.4509     -0.00000
     12       7.6473     -0.00000
     13       8.4938     -0.00000
     14       9.4133     -0.00000
     15       9.6609     -0.00000
     16       9.6831     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6464      2.00000
      2      -4.3066      2.00000
      3      -1.2866      2.00000
      4      -0.2783      2.00000
      5       2.8679      2.00000
      6       3.1587      2.00000
      7       3.6561      2.00000
      8       4.1920      2.00000
      9       4.3841      2.00000
     10       5.3516      2.00000
     11       7.2494     -0.00000
     12       8.1180     -0.00000
     13       8.3035     -0.00000
     14       8.6602     -0.00000
     15       9.4888     -0.00000
     16       9.8857     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2962      2.00000
      2      -3.9577      2.00000
      3      -2.0668      2.00000
      4      -0.8730      2.00000
      5       2.8828      2.00000
      6       3.2366      2.00000
      7       3.9702      2.00000
      8       4.3942      2.00000
      9       4.5921      2.00000
     10       5.6112      2.00317
     11       6.5550     -0.00560
     12       7.4130     -0.00000
     13       7.7219     -0.00000
     14       8.5972     -0.00000
     15       9.1349     -0.00000
     16       9.5791     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7246      2.00000
      2      -3.4093      2.00000
      3      -3.0026      2.00000
      4      -1.7317      2.00000
      5       3.2511      2.00000
      6       3.6189      2.00000
      7       4.3774      2.00000
      8       4.5282      2.00000
      9       4.8398      2.00000
     10       5.0456      2.00000
     11       6.4826     -0.01999
     12       6.6694     -0.00039
     13       7.0941     -0.00000
     14       8.1005     -0.00000
     15       8.4453     -0.00000
     16       8.6503     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9579      2.00000
      2      -3.9579      2.00000
      3      -2.6116      2.00000
      4      -2.6116      2.00000
      5       3.8518      2.00000
      6       3.8518      2.00000
      7       4.3506      2.00000
      8       4.3506      2.00000
      9       4.8151      2.00000
     10       4.8151      2.00000
     11       6.4408     -0.03541
     12       6.4408     -0.03541
     13       7.4217     -0.00000
     14       7.4217     -0.00000
     15       8.1568     -0.00000
     16       8.1568     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6699      2.00000
      2      -4.3840      2.00000
      3      -1.3976      2.00000
      4      -0.0875      2.00000
      5       2.8382      2.00000
      6       3.4170      2.00000
      7       3.6600      2.00000
      8       4.3704      2.00000
      9       4.4701      2.00000
     10       5.2883      2.00000
     11       6.8574     -0.00000
     12       7.8227     -0.00000
     13       8.6376     -0.00000
     14       8.7218     -0.00000
     15       9.3485     -0.00000
     16       9.7265     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5531      2.00000
      2      -4.2665      2.00000
      3      -1.5835      2.00000
      4      -0.3052      2.00000
      5       2.7137      2.00000
      6       3.0274      2.00000
      7       3.8228      2.00000
      8       4.2748      2.00000
      9       4.9161      2.00000
     10       5.4688      2.00008
     11       6.7958     -0.00001
     12       7.3660     -0.00000
     13       8.5396     -0.00000
     14       9.0891     -0.00000
     15       9.1750     -0.00000
     16       9.8017     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2066      2.00000
      2      -3.9183      2.00000
      3      -2.1651      2.00000
      4      -0.8982      2.00000
      5       2.3654      2.00000
      6       3.2983      2.00000
      7       3.6518      2.00000
      8       4.7455      2.00000
      9       4.9591      2.00000
     10       5.5657      2.00112
     11       6.4939     -0.01677
     12       6.7919     -0.00001
     13       8.3505     -0.00000
     14       8.5576     -0.00000
     15       8.8620     -0.00000
     16      10.1691     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6433      2.00000
      2      -3.3678      2.00000
      3      -2.9954      2.00000
      4      -1.7253      2.00000
      5       2.5245      2.00000
      6       3.6305      2.00000
      7       3.9210      2.00000
      8       4.3739      2.00000
      9       4.8623      2.00000
     10       5.2402      2.00000
     11       6.6215     -0.00131
     12       6.7660     -0.00002
     13       7.8033     -0.00000
     14       7.9106     -0.00000
     15       8.4753     -0.00000
     16       9.6166     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8951      2.00000
      2      -3.8951      2.00000
      3      -2.5873      2.00000
      4      -2.5873      2.00000
      5       3.1089      2.00000
      6       3.1089      2.00000
      7       4.3936      2.00000
      8       4.3936      2.00000
      9       4.7201      2.00000
     10       4.7201      2.00000
     11       6.9059     -0.00000
     12       6.9059     -0.00000
     13       7.4912     -0.00000
     14       7.4912     -0.00000
     15       8.7957     -0.00000
     16       8.7957     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4171      2.00000
      2      -4.2470      2.00000
      3      -2.1566      2.00000
      4      -0.4395      2.00000
      5       2.9062      2.00000
      6       3.7149      2.00000
      7       4.1078      2.00000
      8       4.6152      2.00000
      9       4.8938      2.00000
     10       5.7044      2.01801
     11       6.2036      0.22422
     12       7.3134     -0.00000
     13       7.7175     -0.00000
     14       8.5747     -0.00000
     15       9.2597     -0.00000
     16       9.5822     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3033      2.00000
      2      -4.1307      2.00000
      3      -2.2085      2.00000
      4      -0.5741      2.00000
      5       2.6588      2.00000
      6       2.9969      2.00000
      7       3.8878      2.00000
      8       4.9584      2.00000
      9       5.3059      2.00000
     10       5.7168      2.02178
     11       6.2042      0.22074
     12       6.6656     -0.00044
     13       8.2348     -0.00000
     14       8.9126     -0.00000
     15       9.2071     -0.00000
     16       9.7219     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9673      2.00000
      2      -3.7869      2.00000
      3      -2.4547      2.00000
      4      -1.0161      2.00000
      5       1.9166      2.00000
      6       2.8658      2.00000
      7       3.6713      2.00000
      8       4.3867      2.00000
      9       5.2351      2.00000
     10       5.6559      2.00780
     11       6.3492     -0.07052
     12       6.9292     -0.00000
     13       8.3966     -0.00000
     14       8.9293     -0.00000
     15       9.4294     -0.00000
     16      10.1242     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4295      2.00000
      2      -3.2389      2.00000
      3      -3.0030      2.00000
      4      -1.7170      2.00000
      5       1.7385      2.00000
      6       2.8766      2.00000
      7       3.2462      2.00000
      8       4.2236      2.00000
      9       4.5672      2.00000
     10       5.3762      2.00000
     11       6.7059     -0.00014
     12       7.4599     -0.00000
     13       8.2545     -0.00000
     14       8.7722     -0.00000
     15       9.2666     -0.00000
     16      10.6174     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7398      2.00000
      2      -3.7398      2.00000
      3      -2.5089      2.00000
      4      -2.5089      2.00000
      5       2.1641      2.00000
      6       2.1641      2.00000
      7       3.6995      2.00000
      8       3.6995      2.00000
      9       4.8292      2.00000
     10       4.8292      2.00000
     11       7.3187     -0.00000
     12       7.3187     -0.00000
     13       8.2579     -0.00000
     14       8.2579     -0.00000
     15      10.0707     -0.00000
     16      10.0707     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0619      2.00000
      2      -4.1133      2.00000
      3      -2.8146      2.00000
      4      -0.9389      2.00000
      5       3.1595      2.00000
      6       4.1378      2.00000
      7       4.6674      2.00000
      8       4.7517      2.00000
      9       5.1798      2.00000
     10       5.7160      2.02152
     11       6.3805     -0.06216
     12       6.4639     -0.02625
     13       6.9046     -0.00000
     14       8.1149     -0.00000
     15       8.6360     -0.00000
     16       9.4406     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9532      2.00000
      2      -3.9984      2.00000
      3      -2.8004      2.00000
      4      -0.9795      2.00000
      5       2.9094      2.00000
      6       3.0252      2.00000
      7       4.1847      2.00000
      8       4.8038      2.00000
      9       5.4935      2.00017
     10       5.7120      2.02025
     11       5.9939      1.75611
     12       6.6865     -0.00025
     13       7.8430     -0.00000
     14       8.4013     -0.00000
     15       9.1847     -0.00000
     16       9.6336     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6359      2.00000
      2      -3.6604      2.00000
      3      -2.8248      2.00000
      4      -1.1965      2.00000
      5       1.8455      2.00000
      6       2.4746      2.00000
      7       3.5469      2.00000
      8       4.1494      2.00000
      9       4.9640      2.00000
     10       5.5545      2.00085
     11       6.1585      0.50526
     12       7.6877     -0.00000
     13       8.9229     -0.00000
     14       9.2913     -0.00000
     15       9.5904     -0.00000
     16       9.8823     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1443      2.00000
      2      -3.1474      2.00000
      3      -3.0319      2.00000
      4      -1.7184      2.00000
      5       1.3374      2.00000
      6       2.1421      2.00000
      7       2.6644      2.00000
      8       3.8542      2.00000
      9       4.5441      2.00000
     10       5.3750      2.00000
     11       6.7148     -0.00011
     12       8.1441     -0.00000
     13       8.6219     -0.00000
     14       9.4008     -0.00000
     15      10.2831     -0.00000
     16      10.7096     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5635      2.00000
      2      -3.5635      2.00000
      3      -2.4267      2.00000
      4      -2.4267      2.00000
      5       1.5271      2.00000
      6       1.5271      2.00000
      7       3.0012      2.00000
      8       3.0012      2.00000
      9       5.0008      2.00000
     10       5.0008      2.00000
     11       7.4354     -0.00000
     12       7.4354     -0.00000
     13       8.9849     -0.00000
     14       8.9849     -0.00000
     15      10.8675     -0.00000
     16      10.8675     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8597      2.00000
      2      -4.0572      2.00000
      3      -3.0867      2.00000
      4      -1.1920      2.00000
      5       3.2612      2.00000
      6       4.3667      2.00000
      7       4.8323      2.00000
      8       5.0844      2.00000
      9       5.3828      2.00001
     10       5.4854      2.00013
     11       5.9472      1.95139
     12       6.5524     -0.00590
     13       7.0163     -0.00000
     14       7.5474     -0.00000
     15       8.3406     -0.00000
     16       9.1385     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7542      2.00000
      2      -3.9446      2.00000
      3      -3.0507      2.00000
      4      -1.2005      2.00000
      5       2.9205      2.00000
      6       3.3026      2.00000
      7       4.1767      2.00000
      8       4.6358      2.00000
      9       5.3642      2.00000
     10       5.8490      2.07085
     11       6.0024      1.70882
     12       7.0160     -0.00000
     13       7.3598     -0.00000
     14       8.5190     -0.00000
     15       9.0772     -0.00000
     16       9.2633     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4494      2.00000
      2      -3.6170      2.00000
      3      -2.9936      2.00000
      4      -1.3192      2.00000
      5       1.9058      2.00000
      6       2.3783      2.00000
      7       3.2670      2.00000
      8       4.2911      2.00000
      9       4.6887      2.00000
     10       5.3999      2.00001
     11       6.3057     -0.05828
     12       8.3300     -0.00000
     13       8.5599     -0.00000
     14       9.1625     -0.00000
     15       9.8590     -0.00000
     16      10.1575     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9901      2.00000
      2      -3.2075      2.00000
      3      -2.9666      2.00000
      4      -1.7324      2.00000
      5       1.2629      2.00000
      6       1.8485      2.00000
      7       2.4497      2.00000
      8       3.5442      2.00000
      9       4.6325      2.00000
     10       5.3405      2.00000
     11       6.8327     -0.00000
     12       8.1353     -0.00000
     13       9.0984     -0.00000
     14       9.8262     -0.00000
     15      10.0900     -0.00000
     16      10.7856     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4878      2.00000
      2      -3.4878      2.00000
      3      -2.3827      2.00000
      4      -2.3827      2.00000
      5       1.3128      2.00000
      6       1.3128      2.00000
      7       2.7034      2.00000
      8       2.7034      2.00000
      9       5.0529      2.00000
     10       5.0529      2.00000
     11       7.4786     -0.00000
     12       7.4786     -0.00000
     13       9.4499     -0.00000
     14       9.4499     -0.00000
     15      10.6151     -0.00000
     16      10.6151     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.1105      2.00000
      2      -4.0022      2.00000
      3      -2.8503      2.00000
      4      -0.9987      2.00000
      5       3.0897      2.00000
      6       4.0436      2.00000
      7       4.6112      2.00000
      8       4.9137      2.00000
      9       5.3545      2.00000
     10       5.8133      2.06219
     11       6.3504     -0.07039
     12       6.7314     -0.00007
     13       6.8389     -0.00000
     14       7.9648     -0.00000
     15       8.5947     -0.00000
     16       9.0870     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0004      2.00000
      2      -3.8897      2.00000
      3      -2.8319      2.00000
      4      -1.0397      2.00000
      5       2.6643      2.00000
      6       3.3412      2.00000
      7       4.0868      2.00000
      8       4.8227      2.00000
      9       5.4055      2.00001
     10       5.7902      2.05226
     11       6.1455      0.60184
     12       6.8030     -0.00001
     13       7.9958     -0.00000
     14       8.2737     -0.00000
     15       8.8889     -0.00000
     16       9.4855     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6786      2.00000
      2      -3.5598      2.00000
      3      -2.8448      2.00000
      4      -1.2543      2.00000
      5       1.8057      2.00000
      6       2.6017      2.00000
      7       3.4807      2.00000
      8       4.0576      2.00000
      9       4.9194      2.00000
     10       5.4863      2.00014
     11       6.5070     -0.01352
     12       7.7050     -0.00000
     13       8.7105     -0.00000
     14       9.1476     -0.00000
     15       9.4737     -0.00000
     16      10.3073     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1775      2.00000
      2      -3.0791      2.00000
      3      -3.0322      2.00000
      4      -1.7447      2.00000
      5       1.3722      2.00000
      6       2.1621      2.00000
      7       2.5937      2.00000
      8       3.7625      2.00000
      9       4.4769      2.00000
     10       5.3671      2.00000
     11       6.9712     -0.00000
     12       7.8667     -0.00000
     13       9.0567     -0.00000
     14       9.5842     -0.00000
     15      10.1837     -0.00000
     16      10.4441     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5809      2.00000
      2      -3.5809      2.00000
      3      -2.3944      2.00000
      4      -2.3944      2.00000
      5       1.5444      2.00000
      6       1.5444      2.00000
      7       2.9172      2.00000
      8       2.9172      2.00000
      9       4.9659      2.00000
     10       4.9659      2.00000
     11       7.4674     -0.00000
     12       7.4674     -0.00000
     13       9.5430     -0.00000
     14       9.5430     -0.00000
     15      10.2295     -0.00000
     16      10.2295     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4546      2.00000
      2      -4.1622      2.00000
      3      -2.1706      2.00000
      4      -0.5267      2.00000
      5       2.8767      2.00000
      6       3.6505      2.00000
      7       3.9588      2.00000
      8       4.7351      2.00000
      9       5.2518      2.00000
     10       5.5143      2.00030
     11       6.6091     -0.00176
     12       7.5085     -0.00000
     13       7.6452     -0.00000
     14       8.1832     -0.00000
     15       9.2197     -0.00000
     16       9.3330     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3400      2.00000
      2      -4.0477      2.00000
      3      -2.2152      2.00000
      4      -0.6626      2.00000
      5       2.5108      2.00000
      6       3.2119      2.00000
      7       3.8913      2.00000
      8       4.6658      2.00000
      9       5.4991      2.00020
     10       5.6437      2.00618
     11       6.6212     -0.00132
     12       6.7802     -0.00002
     13       8.2807     -0.00000
     14       8.7005     -0.00000
     15       8.8629     -0.00000
     16       9.6422     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0016      2.00000
      2      -3.7108      2.00000
      3      -2.4477      2.00000
      4      -1.0919      2.00000
      5       1.9309      2.00000
      6       2.8722      2.00000
      7       3.7450      2.00000
      8       4.2450      2.00000
      9       5.1888      2.00000
     10       5.4669      2.00008
     11       6.5031     -0.01444
     12       7.3693     -0.00000
     13       8.4216     -0.00000
     14       8.5437     -0.00000
     15       9.7931     -0.00000
     16       9.8836     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4585      2.00000
      2      -3.1949      2.00000
      3      -2.9832      2.00000
      4      -1.7360      2.00000
      5       1.7763      2.00000
      6       2.8479      2.00000
      7       3.1959      2.00000
      8       4.1109      2.00000
      9       4.5258      2.00000
     10       5.3423      2.00000
     11       6.6646     -0.00045
     12       7.7002     -0.00000
     13       8.2431     -0.00000
     14       9.1113     -0.00000
     15       9.3393     -0.00000
     16      10.3521     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7594      2.00000
      2      -3.7594      2.00000
      3      -2.4708      2.00000
      4      -2.4708      2.00000
      5       2.1832      2.00000
      6       2.1832      2.00000
      7       3.5579      2.00000
      8       3.5579      2.00000
      9       4.8349      2.00000
     10       4.8349      2.00000
     11       7.2325     -0.00000
     12       7.2325     -0.00000
     13       8.6142     -0.00000
     14       8.6142     -0.00000
     15      10.0446     -0.00000
     16      10.0446     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6889      2.00000
      2      -4.3418      2.00000
      3      -1.3978      2.00000
      4      -0.1502      2.00000
      5       2.8286      2.00000
      6       3.3858      2.00000
      7       3.5417      2.00000
      8       4.5291      2.00000
      9       4.5572      2.00000
     10       5.2439      2.00000
     11       7.2162     -0.00000
     12       7.9562     -0.00000
     13       8.2020     -0.00000
     14       8.6304     -0.00000
     15       9.5116     -0.00000
     16       9.7711     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5718      2.00000
      2      -4.2251      2.00000
      3      -1.5752      2.00000
      4      -0.3760      2.00000
      5       2.6322      2.00000
      6       3.2696      2.00000
      7       3.8247      2.00000
      8       3.9087      2.00000
      9       5.1388      2.00000
     10       5.4727      2.00009
     11       7.0165     -0.00000
     12       7.5179     -0.00000
     13       8.2052     -0.00000
     14       9.2011     -0.00000
     15       9.2497     -0.00000
     16       9.6023     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2242      2.00000
      2      -3.8802      2.00000
      3      -2.1537      2.00000
      4      -0.9475      2.00000
      5       2.3571      2.00000
      6       3.4516      2.00000
      7       3.6835      2.00000
      8       4.2883      2.00000
      9       5.0938      2.00000
     10       5.4731      2.00009
     11       6.7258     -0.00008
     12       6.9764     -0.00000
     13       8.3235     -0.00000
     14       8.5983     -0.00000
     15       8.7865     -0.00000
     16      10.0933     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6588      2.00000
      2      -3.3441      2.00000
      3      -2.9861      2.00000
      4      -1.7301      2.00000
      5       2.5021      2.00000
      6       3.7257      2.00000
      7       4.0462      2.00000
      8       4.1441      2.00000
      9       4.7002      2.00000
     10       5.2399      2.00000
     11       6.3200     -0.06669
     12       7.2191     -0.00000
     13       7.6448     -0.00000
     14       8.2708     -0.00000
     15       8.3969     -0.00000
     16       9.6633     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9067      2.00000
      2      -3.9067      2.00000
      3      -2.5641      2.00000
      4      -2.5641      2.00000
      5       3.0952      2.00000
      6       3.0952      2.00000
      7       4.3313      2.00000
      8       4.3313      2.00000
      9       4.7562      2.00000
     10       4.7562      2.00000
     11       6.5710     -0.00405
     12       6.5710     -0.00405
     13       7.9196     -0.00000
     14       7.9196     -0.00000
     15       8.8151     -0.00000
     16       8.8151     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.925 -67.572   0.035  -0.016  -0.000   0.056  -0.026  -0.000
-67.572 116.793  -0.058   0.027   0.000  -0.093   0.043   0.000
  0.035  -0.058   9.212   0.002  -0.000  14.671   0.002  -0.000
 -0.016   0.027   0.002   9.215  -0.000   0.002  14.675  -0.000
 -0.000   0.000  -0.000  -0.000   9.214  -0.000  -0.000  14.674
  0.056  -0.093  14.671   0.002  -0.000  23.374   0.004  -0.000
 -0.026   0.043   0.002  14.675  -0.000   0.004  23.381  -0.000
 -0.000   0.000  -0.000  -0.000  14.674  -0.000  -0.000  23.379
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.003  -0.005  -0.002   0.005   0.000  -0.004   0.008   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.005  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.004
  0.002  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.970   0.008  -0.117   0.057  -0.000   0.020  -0.011   0.000   0.000   0.002  -0.003  -0.000   0.003
  0.008   0.006   0.054  -0.025  -0.000  -0.014   0.007   0.000   0.000   0.001   0.000   0.000   0.000
 -0.117   0.054   2.677   0.001   0.000  -0.659  -0.023   0.000   0.000   0.003  -0.048   0.000  -0.012
  0.057  -0.025   0.001   2.485   0.000  -0.024  -0.619   0.000   0.000   0.052  -0.101   0.000   0.005
  0.000   0.000   0.000   0.000   2.716   0.000   0.000  -0.700   0.127   0.000   0.000   0.015   0.000
  0.020  -0.014  -0.659  -0.024   0.000   0.193   0.012   0.000  -0.000  -0.000   0.011  -0.000   0.004
 -0.011   0.007  -0.023  -0.619   0.000   0.012   0.182   0.000  -0.000  -0.013   0.024   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.700   0.000   0.000   0.209  -0.032   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.127   0.000   0.000  -0.032   0.018   0.000   0.000   0.003   0.000
  0.002   0.001   0.003   0.052   0.000  -0.000  -0.013   0.000   0.000   0.008  -0.002   0.000   0.000
 -0.003   0.000  -0.048  -0.101   0.000   0.011   0.024   0.000   0.000  -0.002   0.017   0.000  -0.001
 -0.000   0.000   0.000   0.000   0.015   0.000   0.000  -0.002   0.003   0.000   0.000   0.007   0.000
  0.003   0.000  -0.012   0.005   0.000   0.004  -0.001   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0100: real time    0.0100
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.28840    -7.28840    -7.28840
  Ewald    -185.74659  -214.00384  -224.42736    -0.00000    -0.11331     0.00000
  Hartree    22.80600    11.91874     2.56304    -0.00000    -1.37560    -0.00000
  E(xc)     -79.92461   -79.98334   -79.86496    -0.00000    -0.03963     0.00000
  Local    -145.06768  -108.36345   -88.33237    -0.00000     1.17948    -0.00000
  n-local   331.74633   331.95221   331.05354     0.26028     0.60561    -0.54590
  augment   -68.54572   -68.90896   -68.72703     0.00000    -0.09561    -0.00000
  Kinetic   132.10042   134.74146   135.00410     0.71435    -0.11867    -0.21720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07975     0.06442    -0.01944     0.00000     0.04224     0.00000
  in kB       0.97658     0.78887    -0.23801     0.00000     0.51727     0.00000
  external pressure =        0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      130.84
      direct lattice vectors                 reciprocal lattice vectors
     4.313554217  0.000000000  0.000000000     0.231827386  0.000000000  0.000000000
     0.000000000  4.660507586 -0.635831480     0.000000000  0.212608958 -0.014365974
     0.000000000  0.435745219  6.448803247     0.000000000  0.020962567  0.153651092

  length of vectors
     4.313554217  4.703680754  6.463508120     0.231827386  0.213093759  0.155074457


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.355E-13 0.102E+02 -.206E+02   0.229E-14 -.150E+02 0.229E+02   0.000E+00 0.477E+01 -.219E+01   -.339E-14 -.480E-04 0.141E-03
   -.373E-13 -.125E+02 -.252E+02   -.356E-15 0.169E+02 0.290E+02   0.000E+00 -.425E+01 -.387E+01   0.280E-14 0.118E-03 0.179E-03
   -.459E-13 0.125E+02 0.252E+02   -.166E-14 -.169E+02 -.290E+02   0.000E+00 0.425E+01 0.387E+01   -.272E-14 -.118E-03 -.179E-03
   -.208E-13 -.102E+02 0.206E+02   0.479E-15 0.150E+02 -.229E+02   0.000E+00 -.477E+01 0.219E+01   0.352E-14 0.480E-04 -.141E-03
 -----------------------------------------------------------------------------------------------
   -.139E-12 0.987E-06 0.199E-04   0.754E-15 0.000E+00 0.000E+00   0.000E+00 -.888E-15 0.000E+00   0.207E-15 -.157E-10 -.584E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23517      3.61321      3.83074         0.000000     -0.054805      0.076083
      1.07839      0.87823      4.89787         0.000000      0.102418     -0.030251
      3.23517      4.21802      0.91510         0.000000     -0.102418      0.030251
      1.07839      1.48304      1.98223         0.000000      0.054805     -0.076083
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.16841243 eV

  energy  without entropy=      -16.17162872  energy(sigma->0) =      -16.16948452
 
 d Force =-0.1502441E-03[-0.162E-03,-0.139E-03]  d Energy = 0.1108144E-03-0.261E-03
 d Force =-0.1118671E+00[-0.112E+00,-0.111E+00]  d Ewald  =-0.5615626E+00 0.450E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0165
     LOOP+:  cpu time    4.1709: real time    4.2163


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0063: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8315: real time    0.8336
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8496: real time    0.8535

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.2334281E-02  (-0.8634686E-02)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2019870 magnetization 

 Broyden mixing:
  rms(total) = 0.90210E-02    rms(broyden)= 0.90201E-02
  rms(prec ) = 0.17539E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.31202843
  Ewald energy   TEWEN  =      -625.48790339
  -Hartree energ DENC   =       -36.81242440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94271131
  PAW double counting   =      1137.59907843     -921.97419372
  entropy T*S    EENTRO =         0.00315717
  eigenvalues    EBANDS =        21.95349482
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17074727 eV

  energy without entropy =      -16.17390444  energy(sigma->0) =      -16.17179966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0023: real time    1.0073
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0163: real time    1.0303

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.2502032E-04  (-0.3509883E-03)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2009739 magnetization 

 Broyden mixing:
  rms(total) = 0.58891E-02    rms(broyden)= 0.58891E-02
  rms(prec ) = 0.10999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9016
  0.9016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.31202843
  Ewald energy   TEWEN  =      -625.48790339
  -Hartree energ DENC   =       -36.72277969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.93703695
  PAW double counting   =      1135.61515857     -919.98900807
  entropy T*S    EENTRO =         0.00317536
  eigenvalues    EBANDS =        21.85686675
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17077229 eV

  energy without entropy =      -16.17394764  energy(sigma->0) =      -16.17183074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8960: real time    0.8975
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9101: real time    0.9207

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1488652E-03  (-0.2156772E-04)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2025311 magnetization 

 Broyden mixing:
  rms(total) = 0.21546E-02    rms(broyden)= 0.21546E-02
  rms(prec ) = 0.40052E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5855
  0.9758  2.1953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.31202843
  Ewald energy   TEWEN  =      -625.48790339
  -Hartree energ DENC   =       -36.64471650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92978023
  PAW double counting   =      1137.97887079     -922.35146019
  entropy T*S    EENTRO =         0.00319402
  eigenvalues    EBANDS =        21.77041696
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17062342 eV

  energy without entropy =      -16.17381744  energy(sigma->0) =      -16.17168810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9688: real time    0.9697
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9825: real time    0.9919

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.2082822E-04  (-0.4888360E-05)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2034232 magnetization 

 Broyden mixing:
  rms(total) = 0.10479E-02    rms(broyden)= 0.10479E-02
  rms(prec ) = 0.12232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  2.3938  1.2702  1.2702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.31202843
  Ewald energy   TEWEN  =      -625.48790339
  -Hartree energ DENC   =       -36.60691618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92551358
  PAW double counting   =      1138.96130053     -923.33442881
  entropy T*S    EENTRO =         0.00319664
  eigenvalues    EBANDS =        21.72890706
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17060260 eV

  energy without entropy =      -16.17379924  energy(sigma->0) =      -16.17166814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0151
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5789: real time    0.5801
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5836: real time    0.5977

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2630145E-06  (-0.1831908E-06)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2034232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.31202843
  Ewald energy   TEWEN  =      -625.48790339
  -Hartree energ DENC   =       -36.60391784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92482482
  PAW double counting   =      1138.27286438     -922.64700617
  entropy T*S    EENTRO =         0.00319585
  eigenvalues    EBANDS =        21.72623452
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17060233 eV

  energy without entropy =      -16.17379819  energy(sigma->0) =      -16.17166762


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.7163       2 -86.7313       3 -86.7313       4 -86.7163
 
 
 
 E-fermi :   6.1225     XC(G=0):  -9.1738     alpha+bet :-10.9801


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0236      2.00000
      2      -3.6402      2.00000
      3      -1.1111      2.00000
      4      -0.4487      2.00000
      5       2.1473      2.00000
      6       3.0271      2.00000
      7       3.4046      2.00000
      8       4.4263      2.00000
      9       5.0777      2.00000
     10       5.4167      2.00001
     11       7.8725     -0.00000
     12       7.9625     -0.00000
     13       9.1251     -0.00000
     14       9.2385     -0.00000
     15       9.4766     -0.00000
     16       9.5764     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9051      2.00000
      2      -3.5247      2.00000
      3      -1.4483      2.00000
      4      -0.4573      2.00000
      5       2.0509      2.00000
      6       3.0069      2.00000
      7       3.3498      2.00000
      8       4.5825      2.00000
      9       5.0268      2.00000
     10       5.2453      2.00000
     11       7.8555     -0.00000
     12       8.2003     -0.00000
     13       8.8026     -0.00000
     14       9.1561     -0.00000
     15       9.2905     -0.00000
     16       9.9551     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5526      2.00000
      2      -3.1845      2.00000
      3      -2.2716      2.00000
      4      -0.6196      2.00000
      5       1.8281      2.00000
      6       3.1633      2.00000
      7       3.4864      2.00000
      8       4.2621      2.00000
      9       5.0485      2.00000
     10       5.2110      2.00000
     11       7.4242     -0.00000
     12       7.5214     -0.00000
     13       8.8529     -0.00000
     14       9.2658     -0.00000
     15       9.4333     -0.00000
     16       9.9674     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9759      2.00000
      2      -3.2679      2.00000
      3      -2.6234      2.00000
      4      -1.1589      2.00000
      5       1.9443      2.00000
      6       3.2864      2.00000
      7       3.7109      2.00000
      8       3.9415      2.00000
      9       4.9356      2.00000
     10       5.1969      2.00000
     11       6.8749     -0.00000
     12       6.9851     -0.00000
     13       8.7849     -0.00000
     14       8.9970     -0.00000
     15       9.3941     -0.00000
     16       9.4245     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1976      2.00000
      2      -4.1976      2.00000
      3      -1.9143      2.00000
      4      -1.9143      2.00000
      5       2.5108      2.00000
      6       2.5108      2.00000
      7       4.2311      2.00000
      8       4.2311      2.00000
      9       4.7276      2.00000
     10       4.7276      2.00000
     11       6.8788     -0.00000
     12       6.8788     -0.00000
     13       8.5336     -0.00000
     14       8.5336     -0.00000
     15       9.4929     -0.00000
     16       9.4929     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9400      2.00000
      2      -3.5881      2.00000
      3      -1.5503      2.00000
      4      -0.2815      2.00000
      5       1.9502      2.00000
      6       3.1251      2.00000
      7       3.4721      2.00000
      8       4.7897      2.00000
      9       5.1360      2.00000
     10       5.2480      2.00000
     11       7.8285     -0.00000
     12       8.0470     -0.00000
     13       8.5281     -0.00000
     14       9.1892     -0.00000
     15       9.5640     -0.00000
     16       9.6109     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8223      2.00000
      2      -3.4731      2.00000
      3      -1.7417      2.00000
      4      -0.3776      2.00000
      5       1.8916      2.00000
      6       2.7230      2.00000
      7       3.9226      2.00000
      8       4.3282      2.00000
      9       4.9970      2.00000
     10       5.6219      2.00229
     11       7.1988     -0.00000
     12       8.1245     -0.00000
     13       8.9404     -0.00000
     14       9.2484     -0.00000
     15       9.3781     -0.00000
     16       9.9753     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4726      2.00000
      2      -3.1341      2.00000
      3      -2.3588      2.00000
      4      -0.6400      2.00000
      5       1.8587      2.00000
      6       2.4247      2.00000
      7       3.9520      2.00000
      8       4.4672      2.00000
      9       4.5613      2.00000
     10       5.3215      2.00000
     11       6.9568     -0.00000
     12       8.0593     -0.00000
     13       8.8217     -0.00000
     14       9.0723     -0.00000
     15       9.4969     -0.00000
     16      10.3540     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9028      2.00000
      2      -3.2476      2.00000
      3      -2.5856      2.00000
      4      -1.1649      2.00000
      5       1.9795      2.00000
      6       2.6807      2.00000
      7       3.3231      2.00000
      8       4.2429      2.00000
      9       4.6261      2.00000
     10       5.0265      2.00000
     11       6.9696     -0.00000
     12       7.7234     -0.00000
     13       8.5572     -0.00000
     14       8.8935     -0.00000
     15       9.4274     -0.00000
     16      10.1798     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1403      2.00000
      2      -4.1403      2.00000
      3      -1.8891      2.00000
      4      -1.8891      2.00000
      5       2.4834      2.00000
      6       2.4834      2.00000
      7       3.4051      2.00000
      8       3.4051      2.00000
      9       4.9928      2.00000
     10       4.9928      2.00000
     11       7.1055     -0.00000
     12       7.1055     -0.00000
     13       8.9081     -0.00000
     14       8.9081     -0.00000
     15       9.5152     -0.00000
     16       9.5152     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7013      2.00000
      2      -3.4775      2.00000
      3      -2.2713      2.00000
      4      -0.2366      2.00000
      5       1.6013      2.00000
      6       3.4050      2.00000
      7       3.9389      2.00000
      8       4.3916      2.00000
      9       5.2669      2.00000
     10       5.8901      2.06959
     11       7.2862     -0.00000
     12       7.6143     -0.00000
     13       8.1934     -0.00000
     14       9.1312     -0.00000
     15       9.3528     -0.00000
     16      10.0702     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5862      2.00000
      2      -3.3645      2.00000
      3      -2.3295      2.00000
      4      -0.3474      2.00000
      5       1.6824      2.00000
      6       2.5655      2.00000
      7       4.0945      2.00000
      8       4.6276      2.00000
      9       4.8528      2.00000
     10       5.7910      2.04088
     11       6.7950     -0.00002
     12       8.0602     -0.00000
     13       8.7000     -0.00000
     14       8.9473     -0.00000
     15       9.5379     -0.00000
     16      10.2446     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2458      2.00000
      2      -3.0360      2.00000
      3      -2.6035      2.00000
      4      -0.6807      2.00000
      5       1.9043      2.00000
      6       1.9323      2.00000
      7       3.4525      2.00000
      8       4.2267      2.00000
      9       4.4118      2.00000
     10       5.5994      2.00136
     11       7.1046     -0.00000
     12       7.5918     -0.00000
     13       8.9844     -0.00000
     14       9.4858     -0.00000
     15      10.0368     -0.00000
     16      10.5245     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6983      2.00000
      2      -3.2262      2.00000
      3      -2.4927      2.00000
      4      -1.1835      2.00000
      5       1.7092      2.00000
      6       2.3388      2.00000
      7       2.8843      2.00000
      8       3.6077      2.00000
      9       3.9627      2.00000
     10       5.1127      2.00000
     11       7.4190     -0.00000
     12       7.7813     -0.00000
     13       8.8080     -0.00000
     14       9.6175     -0.00000
     15       9.9596     -0.00000
     16      10.8575     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9889      2.00000
      2      -3.9889      2.00000
      3      -1.8362      2.00000
      4      -1.8362      2.00000
      5       2.0633      2.00000
      6       2.0633      2.00000
      7       3.0021      2.00000
      8       3.0021      2.00000
      9       4.3612      2.00000
     10       4.3612      2.00000
     11       7.8830     -0.00000
     12       7.8830     -0.00000
     13       8.8027     -0.00000
     14       8.8027     -0.00000
     15      10.6596     -0.00000
     16      10.6596     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -3.5406      2.00000
      3      -2.7224      2.00000
      4      -0.4496      2.00000
      5       1.5489      2.00000
      6       3.7608      2.00000
      7       3.8008      2.00000
      8       4.6303      2.00000
      9       5.3061      2.00000
     10       6.3882     -0.06803
     11       6.7833     -0.00003
     12       6.9354     -0.00000
     13       8.2077     -0.00000
     14       8.9215     -0.00000
     15       8.9524     -0.00000
     16      10.5097     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2560      2.00000
      2      -3.4435      2.00000
      3      -2.7042      2.00000
      4      -0.5006      2.00000
      5       1.6574      2.00000
      6       2.7249      2.00000
      7       3.7271      2.00000
      8       4.3669      2.00000
      9       5.1202      2.00000
     10       5.9371      2.03160
     11       6.9398     -0.00000
     12       7.9981     -0.00000
     13       8.1484     -0.00000
     14       8.8169     -0.00000
     15       9.6210     -0.00000
     16      10.4451     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9316      2.00000
      2      -3.2161      2.00000
      3      -2.6700      2.00000
      4      -0.7265      2.00000
      5       1.7212      2.00000
      6       1.9814      2.00000
      7       3.1184      2.00000
      8       3.8029      2.00000
      9       3.9938      2.00000
     10       5.5767      2.00078
     11       7.3874     -0.00000
     12       7.8270     -0.00000
     13       9.0319     -0.00000
     14       9.8446     -0.00000
     15       9.9940     -0.00000
     16      10.7940     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4242      2.00000
      2      -3.2891      2.00000
      3      -2.3945      2.00000
      4      -1.1891      2.00000
      5       1.3052      2.00000
      6       2.1560      2.00000
      7       2.6025      2.00000
      8       3.2687      2.00000
      9       3.7113      2.00000
     10       4.5335      2.00000
     11       7.1328     -0.00000
     12       8.1617     -0.00000
     13       9.1551     -0.00000
     14      10.6896     -0.00000
     15      10.8742     -0.00000
     16      11.1660     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8125      2.00000
      2      -3.8125      2.00000
      3      -1.8048      2.00000
      4      -1.8048      2.00000
      5       1.5191      2.00000
      6       1.5191      2.00000
      7       3.0893      2.00000
      8       3.0893      2.00000
      9       3.7308      2.00000
     10       3.7308      2.00000
     11       7.4549     -0.00000
     12       7.4549     -0.00000
     13      10.1467     -0.00000
     14      10.1467     -0.00000
     15      11.2728     -0.00000
     16      11.2728     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1619      2.00000
      2      -3.7401      2.00000
      3      -2.7600      2.00000
      4      -0.6001      2.00000
      5       1.6207      2.00000
      6       3.4751      2.00000
      7       4.0507      2.00000
      8       5.2074      2.00000
      9       5.2656      2.00000
     10       5.6652      2.00570
     11       6.7380     -0.00012
     12       7.3539     -0.00000
     13       7.9735     -0.00000
     14       8.7440     -0.00000
     15       8.7786     -0.00000
     16      10.6663     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0543      2.00000
      2      -3.6506      2.00000
      3      -2.7174      2.00000
      4      -0.6177      2.00000
      5       1.7171      2.00000
      6       2.9010      2.00000
      7       3.5328      2.00000
      8       4.0601      2.00000
      9       5.1538      2.00000
     10       6.3455     -0.06666
     11       6.9455     -0.00000
     12       7.5412     -0.00000
     13       8.1113     -0.00000
     14       9.0199     -0.00000
     15       9.5961     -0.00000
     16      10.3697     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7419      2.00000
      2      -3.4353      2.00000
      3      -2.6080      2.00000
      4      -0.7575      2.00000
      5       1.7293      2.00000
      6       1.9774      2.00000
      7       2.9491      2.00000
      8       3.6156      2.00000
      9       3.9490      2.00000
     10       5.3389      2.00000
     11       7.4079     -0.00000
     12       8.6619     -0.00000
     13       8.7454     -0.00000
     14       9.3257     -0.00000
     15      10.3142     -0.00000
     16      10.9844     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2653      2.00000
      2      -3.3713      2.00000
      3      -2.3500      2.00000
      4      -1.1785      2.00000
      5       1.1713      2.00000
      6       1.9144      2.00000
      7       2.6125      2.00000
      8       3.3369      2.00000
      9       3.5588      2.00000
     10       4.2297      2.00000
     11       7.0193     -0.00000
     12       7.9401     -0.00000
     13      10.1669     -0.00000
     14      10.5242     -0.00000
     15      11.0522     -0.00000
     16      11.4123     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7293      2.00000
      2      -3.7293      2.00000
      3      -1.8030      2.00000
      4      -1.8030      2.00000
      5       1.3239      2.00000
      6       1.3239      2.00000
      7       3.1535      2.00000
      8       3.1535      2.00000
      9       3.4884      2.00000
     10       3.4884      2.00000
     11       7.2298     -0.00000
     12       7.2298     -0.00000
     13      10.9931     -0.00000
     14      10.9931     -0.00000
     15      11.3290     -0.00000
     16      11.3291     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.9306      2.00000
      2      -3.9371      2.00000
      3      -1.0552      2.00000
      4      -0.2174      2.00000
      5       2.3775      2.00000
      6       3.1239      2.00000
      7       3.2403      2.00000
      8       4.3173      2.00000
      9       4.8512      2.00000
     10       5.8941      2.06856
     11       7.6065     -0.00000
     12       7.6645     -0.00000
     13       8.3958     -0.00000
     14       9.2925     -0.00000
     15       9.5401     -0.00000
     16      10.0011     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8123      2.00000
      2      -3.8207      2.00000
      3      -1.3821      2.00000
      4      -0.2962      2.00000
      5       2.2744      2.00000
      6       3.0681      2.00000
      7       3.2946      2.00000
      8       4.4939      2.00000
      9       4.8321      2.00000
     10       5.6856      2.00843
     11       7.6916     -0.00000
     12       7.9798     -0.00000
     13       8.2559     -0.00000
     14       8.8421     -0.00000
     15       9.4218     -0.00000
     16      10.1892     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4603      2.00000
      2      -3.4768      2.00000
      3      -2.1921      2.00000
      4      -0.6505      2.00000
      5       2.1460      2.00000
      6       3.1800      2.00000
      7       3.5601      2.00000
      8       4.6246      2.00000
      9       4.9576      2.00000
     10       5.1639      2.00000
     11       7.4280     -0.00000
     12       7.5104     -0.00000
     13       7.9720     -0.00000
     14       8.9470     -0.00000
     15       9.3954     -0.00000
     16      10.0453     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8848      2.00000
      2      -3.1981      2.00000
      3      -2.8896      2.00000
      4      -1.3528      2.00000
      5       2.3863      2.00000
      6       3.4860      2.00000
      7       3.9389      2.00000
      8       4.2145      2.00000
      9       4.7806      2.00000
     10       5.1949      2.00000
     11       6.7344     -0.00013
     12       6.8766     -0.00000
     13       8.2327     -0.00000
     14       8.6333     -0.00000
     15       8.8914     -0.00000
     16       9.4980     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1093      2.00000
      2      -4.1092      2.00000
      3      -2.1724      2.00000
      4      -2.1724      2.00000
      5       2.9885      2.00000
      6       2.9885      2.00000
      7       4.2881      2.00000
      8       4.2881      2.00000
      9       4.7796      2.00000
     10       4.7796      2.00000
     11       6.6696     -0.00076
     12       6.6696     -0.00076
     13       8.2175     -0.00000
     14       8.2175     -0.00000
     15       9.0677     -0.00000
     16       9.0677     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8363      2.00000
      2      -3.9149      2.00000
      3      -1.4719      2.00000
      4      -0.0830      2.00000
      5       2.1896      2.00000
      6       3.2377      2.00000
      7       3.4548      2.00000
      8       4.6112      2.00000
      9       4.8726      2.00000
     10       5.6276      2.00259
     11       7.3415     -0.00000
     12       7.7443     -0.00000
     13       8.6952     -0.00000
     14       8.7229     -0.00000
     15       9.6158     -0.00000
     16       9.6551     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7189      2.00000
      2      -3.7983      2.00000
      3      -1.6714      2.00000
      4      -0.2195      2.00000
      5       2.1663      2.00000
      6       2.6861      2.00000
      7       4.0293      2.00000
      8       4.2057      2.00000
      9       5.2219      2.00000
     10       5.5498      2.00039
     11       7.2878     -0.00000
     12       7.4527     -0.00000
     13       8.6619     -0.00000
     14       8.9481     -0.00000
     15       9.2885     -0.00000
     16      10.2205     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3704      2.00000
      2      -3.4536      2.00000
      3      -2.2851      2.00000
      4      -0.6424      2.00000
      5       2.2502      2.00000
      6       2.3301      2.00000
      7       4.0729      2.00000
      8       4.5701      2.00000
      9       4.9854      2.00000
     10       5.1521      2.00000
     11       6.8666     -0.00000
     12       7.6819     -0.00000
     13       8.3558     -0.00000
     14       8.7207     -0.00000
     15       9.3966     -0.00000
     16      10.4597     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8030      2.00000
      2      -3.1671      2.00000
      3      -2.8849      2.00000
      4      -1.3479      2.00000
      5       2.3898      2.00000
      6       2.6696      2.00000
      7       3.9274      2.00000
      8       4.2288      2.00000
      9       4.5851      2.00000
     10       5.1555      2.00000
     11       6.8295     -0.00001
     12       7.6391     -0.00000
     13       8.0766     -0.00000
     14       8.5343     -0.00000
     15       9.1820     -0.00000
     16       9.8771     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0454      2.00000
      2      -4.0454      2.00000
      3      -2.1600      2.00000
      4      -2.1600      2.00000
      5       2.8625      2.00000
      6       2.8625      2.00000
      7       3.5621      2.00000
      8       3.5621      2.00000
      9       5.0195      2.00000
     10       5.0195      2.00000
     11       7.0270     -0.00000
     12       7.0270     -0.00000
     13       8.5300     -0.00000
     14       8.5300     -0.00000
     15       9.1718     -0.00000
     16       9.1718     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5868      2.00000
      2      -3.8107      2.00000
      3      -2.2053      2.00000
      4      -0.1891      2.00000
      5       1.9743      2.00000
      6       3.5335      2.00000
      7       3.9400      2.00000
      8       4.8034      2.00000
      9       4.9860      2.00000
     10       5.6290      2.00267
     11       7.2429     -0.00000
     12       7.4152     -0.00000
     13       7.7116     -0.00000
     14       8.8565     -0.00000
     15       9.3820     -0.00000
     16      10.0460     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4722      2.00000
      2      -3.6953      2.00000
      3      -2.2669      2.00000
      4      -0.3148      2.00000
      5       2.0774      2.00000
      6       2.5866      2.00000
      7       4.0575      2.00000
      8       4.6817      2.00000
      9       5.1806      2.00000
     10       5.6677      2.00599
     11       6.7154     -0.00023
     12       7.4117     -0.00000
     13       8.5464     -0.00000
     14       8.9170     -0.00000
     15       9.2257     -0.00000
     16      10.3004     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1338      2.00000
      2      -3.3547      2.00000
      3      -2.5444      2.00000
      4      -0.7136      2.00000
      5       1.8356      2.00000
      6       2.3889      2.00000
      7       3.4415      2.00000
      8       4.3309      2.00000
      9       4.6598      2.00000
     10       5.7121      2.01346
     11       7.0221     -0.00000
     12       7.3700     -0.00000
     13       8.7689     -0.00000
     14       8.8285     -0.00000
     15       9.9367     -0.00000
     16      10.4000     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5906      2.00000
      2      -3.1419      2.00000
      3      -2.8025      2.00000
      4      -1.3483      2.00000
      5       1.6766      2.00000
      6       2.6727      2.00000
      7       3.2165      2.00000
      8       3.6520      2.00000
      9       4.2154      2.00000
     10       5.0942      2.00000
     11       7.3636     -0.00000
     12       7.7719     -0.00000
     13       8.6000     -0.00000
     14       9.4281     -0.00000
     15       9.4889     -0.00000
     16      10.3632     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8896      2.00000
      2      -3.8896      2.00000
      3      -2.1010      2.00000
      4      -2.1010      2.00000
      5       2.0952      2.00000
      6       2.0952      2.00000
      7       3.5417      2.00000
      8       3.5417      2.00000
      9       4.2685      2.00000
     10       4.2685      2.00000
     11       7.8296     -0.00000
     12       7.8296     -0.00000
     13       8.7760     -0.00000
     14       8.7760     -0.00000
     15      10.0641     -0.00000
     16      10.0641     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2453      2.00000
      2      -3.7628      2.00000
      3      -2.7655      2.00000
      4      -0.5783      2.00000
      5       2.0648      2.00000
      6       3.9400      2.00000
      7       4.1032      2.00000
      8       4.8361      2.00000
      9       5.0712      2.00000
     10       6.2771      0.03444
     11       6.4234     -0.05488
     12       6.9597     -0.00000
     13       7.6295     -0.00000
     14       8.5268     -0.00000
     15       8.8786     -0.00000
     16      10.6425     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1353      2.00000
      2      -3.6532      2.00000
      3      -2.7557      2.00000
      4      -0.6243      2.00000
      5       2.1465      2.00000
      6       2.7882      2.00000
      7       4.1143      2.00000
      8       4.2622      2.00000
      9       5.1009      2.00000
     10       6.0118      1.79611
     11       6.8189     -0.00001
     12       7.3446     -0.00000
     13       8.1095     -0.00000
     14       8.6871     -0.00000
     15       9.3158     -0.00000
     16      10.5171     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8139      2.00000
      2      -3.3477      2.00000
      3      -2.7824      2.00000
      4      -0.8476      2.00000
      5       1.7078      2.00000
      6       2.3624      2.00000
      7       3.3069      2.00000
      8       3.6902      2.00000
      9       4.3645      2.00000
     10       5.4890      2.00007
     11       7.3174     -0.00000
     12       7.8201     -0.00000
     13       9.1270     -0.00000
     14       9.3492     -0.00000
     15       9.8149     -0.00000
     16      10.2504     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3132      2.00000
      2      -3.2200      2.00000
      3      -2.6654      2.00000
      4      -1.3553      2.00000
      5       1.2580      2.00000
      6       2.1527      2.00000
      7       3.0434      2.00000
      8       3.3027      2.00000
      9       4.1339      2.00000
     10       4.4372      2.00000
     11       7.3284     -0.00000
     12       8.3208     -0.00000
     13       9.0019     -0.00000
     14       9.7410     -0.00000
     15      10.4995     -0.00000
     16      11.0036     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7146      2.00000
      2      -3.7146      2.00000
      3      -2.0396      2.00000
      4      -2.0396      2.00000
      5       1.4905      2.00000
      6       1.4905      2.00000
      7       3.4318      2.00000
      8       3.4318      2.00000
      9       3.8096      2.00000
     10       3.8096      2.00000
     11       7.6961     -0.00000
     12       7.6961     -0.00000
     13       9.5758     -0.00000
     14       9.5758     -0.00000
     15      10.9347     -0.00000
     16      10.9347     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -5.0602      2.00000
      2      -3.7860      2.00000
      3      -2.9300      2.00000
      4      -0.8342      2.00000
      5       2.1371      2.00000
      6       4.0103      2.00000
      7       4.1510      2.00000
      8       5.1238      2.00000
      9       5.3484      2.00000
     10       5.7193      2.01518
     11       6.6590     -0.00098
     12       6.9256     -0.00000
     13       7.5042     -0.00000
     14       8.3401     -0.00000
     15       8.5893     -0.00000
     16      10.3521     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9530      2.00000
      2      -3.6860      2.00000
      3      -2.8911      2.00000
      4      -0.8461      2.00000
      5       2.1701      2.00000
      6       3.0509      2.00000
      7       3.8490      2.00000
      8       4.2724      2.00000
      9       4.9937      2.00000
     10       6.2551      0.10748
     11       6.8885     -0.00000
     12       7.2789     -0.00000
     13       7.8728     -0.00000
     14       8.9500     -0.00000
     15       9.1209     -0.00000
     16      10.2434     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6422      2.00000
      2      -3.4259      2.00000
      3      -2.8021      2.00000
      4      -0.9713      2.00000
      5       1.7199      2.00000
      6       2.3712      2.00000
      7       3.0588      2.00000
      8       3.7249      2.00000
      9       4.2680      2.00000
     10       5.1072      2.00000
     11       7.4929     -0.00000
     12       8.4545     -0.00000
     13       8.9969     -0.00000
     14       9.3257     -0.00000
     15       9.6511     -0.00000
     16      10.6355     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1693      2.00000
      2      -3.2974      2.00000
      3      -2.5660      2.00000
      4      -1.3780      2.00000
      5       1.1716      2.00000
      6       1.8734      2.00000
      7       2.8080      2.00000
      8       3.4421      2.00000
      9       3.9563      2.00000
     10       4.1877      2.00000
     11       7.3822     -0.00000
     12       8.3088     -0.00000
     13       9.4845     -0.00000
     14      10.1681     -0.00000
     15      10.5430     -0.00000
     16      11.0156     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6408      2.00000
      2      -3.6408      2.00000
      3      -2.0001      2.00000
      4      -2.0001      2.00000
      5       1.2881      2.00000
      6       1.2881      2.00000
      7       3.1372      2.00000
      8       3.1372      2.00000
      9       3.8300      2.00000
     10       3.8300      2.00000
     11       7.6614     -0.00000
     12       7.6614     -0.00000
     13       9.9885     -0.00000
     14       9.9885     -0.00000
     15      11.2015     -0.00000
     16      11.2015     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.2920      2.00000
      2      -3.5841      2.00000
      3      -2.8476      2.00000
      4      -0.7000      2.00000
      5       2.0030      2.00000
      6       3.8602      2.00000
      7       4.2591      2.00000
      8       4.8037      2.00000
      9       5.2736      2.00000
     10       6.4646     -0.03618
     11       6.7203     -0.00020
     12       6.8477     -0.00000
     13       7.3353     -0.00000
     14       8.6722     -0.00000
     15       8.7905     -0.00000
     16       9.9481     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1811      2.00000
      2      -3.4771      2.00000
      3      -2.8308      2.00000
      4      -0.7461      2.00000
      5       2.0418      2.00000
      6       2.8552      2.00000
      7       4.0740      2.00000
      8       4.5958      2.00000
      9       5.0649      2.00000
     10       5.8746      2.07085
     11       6.7533     -0.00008
     12       7.6131     -0.00000
     13       8.3341     -0.00000
     14       8.5949     -0.00000
     15       9.0255     -0.00000
     16      10.2056     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8560      2.00000
      2      -3.1867      2.00000
      3      -2.8324      2.00000
      4      -0.9628      2.00000
      5       1.6814      2.00000
      6       2.5284      2.00000
      7       3.0793      2.00000
      8       3.7036      2.00000
      9       4.5828      2.00000
     10       5.2677      2.00000
     11       7.5643     -0.00000
     12       7.7770     -0.00000
     13       8.9074     -0.00000
     14       9.5429     -0.00000
     15       9.7688     -0.00000
     16      10.6979     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3473      2.00000
      2      -3.2029      2.00000
      3      -2.5830      2.00000
      4      -1.4072      2.00000
      5       1.3185      2.00000
      6       2.1602      2.00000
      7       2.8958      2.00000
      8       3.2331      2.00000
      9       4.1583      2.00000
     10       4.3260      2.00000
     11       7.6585     -0.00000
     12       8.3922     -0.00000
     13       8.9443     -0.00000
     14      10.1238     -0.00000
     15      10.4391     -0.00000
     16      10.7860     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7337      2.00000
      2      -3.7337      2.00000
      3      -1.9908      2.00000
      4      -1.9908      2.00000
      5       1.5016      2.00000
      6       1.5016      2.00000
      7       3.2738      2.00000
      8       3.2738      2.00000
      9       3.7917      2.00000
     10       3.7917      2.00000
     11       7.9876     -0.00000
     12       7.9876     -0.00000
     13       9.7169     -0.00000
     14       9.7169     -0.00000
     15      10.6337     -0.00000
     16      10.6337     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.6262      2.00000
      2      -3.6650      2.00000
      3      -2.2571      2.00000
      4      -0.3499      2.00000
      5       1.9312      2.00000
      6       3.4713      2.00000
      7       3.8277      2.00000
      8       5.1555      2.00000
      9       5.1851      2.00000
     10       5.7873      2.03922
     11       7.2696     -0.00000
     12       7.5777     -0.00000
     13       7.5960     -0.00000
     14       8.5989     -0.00000
     15       9.3105     -0.00000
     16       9.9213     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5110      2.00000
      2      -3.5521      2.00000
      3      -2.3048      2.00000
      4      -0.4828      2.00000
      5       2.0024      2.00000
      6       2.6458      2.00000
      7       4.1494      2.00000
      8       4.6803      2.00000
      9       5.1481      2.00000
     10       5.8691      2.07040
     11       6.7272     -0.00016
     12       7.6846     -0.00000
     13       8.5780     -0.00000
     14       8.7233     -0.00000
     15       9.0115     -0.00000
     16      10.2272     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1702      2.00000
      2      -3.2205      2.00000
      3      -2.5561      2.00000
      4      -0.8631      2.00000
      5       1.8503      2.00000
      6       2.4924      2.00000
      7       3.3311      2.00000
      8       4.1326      2.00000
      9       5.0152      2.00000
     10       5.4037      2.00000
     11       6.8480     -0.00000
     12       8.0836     -0.00000
     13       8.5515     -0.00000
     14       8.9439     -0.00000
     15      10.0186     -0.00000
     16      10.3899     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6221      2.00000
      2      -3.1493      2.00000
      3      -2.6935      2.00000
      4      -1.3914      2.00000
      5       1.7072      2.00000
      6       2.8418      2.00000
      7       2.9622      2.00000
      8       3.4551      2.00000
      9       4.3939      2.00000
     10       4.7688      2.00000
     11       7.4053     -0.00000
     12       8.2245     -0.00000
     13       8.7654     -0.00000
     14       9.3181     -0.00000
     15       9.6759     -0.00000
     16      10.6372     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9116      2.00000
      2      -3.9116      2.00000
      3      -2.0416      2.00000
      4      -2.0416      2.00000
      5       2.0769      2.00000
      6       2.0769      2.00000
      7       3.5458      2.00000
      8       3.5458      2.00000
      9       4.0393      2.00000
     10       4.0393      2.00000
     11       8.2225     -0.00000
     12       8.2225     -0.00000
     13       8.6556     -0.00000
     14       8.6556     -0.00000
     15      10.3227     -0.00000
     16      10.3227     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.8568      2.00000
      2      -3.8432      2.00000
      3      -1.4946      2.00000
      4      -0.1695      2.00000
      5       2.1443      2.00000
      6       3.2062      2.00000
      7       3.3368      2.00000
      8       4.8864      2.00000
      9       4.9582      2.00000
     10       5.7180      2.01487
     11       7.5631     -0.00000
     12       7.8682     -0.00000
     13       8.2912     -0.00000
     14       8.5185     -0.00000
     15       9.7229     -0.00000
     16       9.9929     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7392      2.00000
      2      -3.7281      2.00000
      3      -1.6746      2.00000
      4      -0.3387      2.00000
      5       2.1575      2.00000
      6       2.7666      2.00000
      7       3.8253      2.00000
      8       4.1917      2.00000
      9       5.5189      2.00017
     10       5.5874      2.00102
     11       7.2259     -0.00000
     12       7.8615     -0.00000
     13       8.2662     -0.00000
     14       9.1195     -0.00000
     15       9.2643     -0.00000
     16      10.2074     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3897      2.00000
      2      -3.3893      2.00000
      3      -2.2747      2.00000
      4      -0.7408      2.00000
      5       2.0871      2.00000
      6       2.7086      2.00000
      7       3.8314      2.00000
      8       4.2799      2.00000
      9       4.9172      2.00000
     10       5.4721      2.00004
     11       6.8376     -0.00001
     12       8.0321     -0.00000
     13       8.5836     -0.00000
     14       8.7326     -0.00000
     15       9.0807     -0.00000
     16      10.3838     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8202      2.00000
      2      -3.1793      2.00000
      3      -2.8174      2.00000
      4      -1.3634      2.00000
      5       2.1861      2.00000
      6       3.1393      2.00000
      7       3.5271      2.00000
      8       4.2504      2.00000
      9       4.6650      2.00000
     10       4.8638      2.00000
     11       6.7003     -0.00034
     12       7.8048     -0.00000
     13       8.4876     -0.00000
     14       8.7836     -0.00000
     15       8.9234     -0.00000
     16      10.0556     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0587      2.00000
      2      -4.0587      2.00000
      3      -2.1229      2.00000
      4      -2.1229      2.00000
      5       2.7261      2.00000
      6       2.7261      2.00000
      7       3.8341      2.00000
      8       3.8341      2.00000
      9       4.6631      2.00000
     10       4.6631      2.00000
     11       6.9828     -0.00000
     12       6.9828     -0.00000
     13       8.9413     -0.00000
     14       8.9413     -0.00000
     15       9.2135     -0.00000
     16       9.2135     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.7282      2.00000
      2      -4.4058      2.00000
      3      -0.9312      2.00000
      4      -0.0531      2.00000
      5       2.9749      2.00000
      6       3.3388      2.00000
      7       3.5208      2.00000
      8       4.0200      2.00000
      9       4.4519      2.00000
     10       5.2271      2.00000
     11       7.4809     -0.00000
     12       7.6903     -0.00000
     13       8.5421     -0.00000
     14       9.4633     -0.00000
     15       9.6991     -0.00000
     16       9.7062     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6104      2.00000
      2      -4.2880      2.00000
      3      -1.2429      2.00000
      4      -0.2484      2.00000
      5       2.9018      2.00000
      6       3.1947      2.00000
      7       3.6942      2.00000
      8       4.2118      2.00000
      9       4.4154      2.00000
     10       5.3944      2.00000
     11       7.2791     -0.00000
     12       8.1555     -0.00000
     13       8.3514     -0.00000
     14       8.7035     -0.00000
     15       9.5239     -0.00000
     16       9.9091     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2600      2.00000
      2      -3.9389      2.00000
      3      -2.0266      2.00000
      4      -0.8488      2.00000
      5       2.9225      2.00000
      6       3.2767      2.00000
      7       4.0107      2.00000
      8       4.4218      2.00000
      9       4.6315      2.00000
     10       5.6538      2.00453
     11       6.5876     -0.00487
     12       7.4569     -0.00000
     13       7.7546     -0.00000
     14       8.6129     -0.00000
     15       9.1570     -0.00000
     16       9.5970     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6880      2.00000
      2      -3.3882      2.00000
      3      -2.9668      2.00000
      4      -1.7112      2.00000
      5       3.2954      2.00000
      6       3.6620      2.00000
      7       4.4215      2.00000
      8       4.5653      2.00000
      9       4.8854      2.00000
     10       5.0929      2.00000
     11       6.5203     -0.01656
     12       6.6978     -0.00037
     13       7.1218     -0.00000
     14       8.1117     -0.00000
     15       8.4579     -0.00000
     16       8.6612     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9206      2.00000
      2      -3.9206      2.00000
      3      -2.5927      2.00000
      4      -2.5927      2.00000
      5       3.8979      2.00000
      6       3.8979      2.00000
      7       4.3927      2.00000
      8       4.3927      2.00000
      9       4.8654      2.00000
     10       4.8654      2.00000
     11       6.4714     -0.03329
     12       6.4714     -0.03329
     13       7.4441     -0.00000
     14       7.4441     -0.00000
     15       8.1606     -0.00000
     16       8.1606     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6329      2.00000
      2      -4.3653      2.00000
      3      -1.3562      2.00000
      4      -0.0567      2.00000
      5       2.8765      2.00000
      6       3.4535      2.00000
      7       3.6970      2.00000
      8       4.3943      2.00000
      9       4.4920      2.00000
     10       5.3264      2.00000
     11       6.8800     -0.00000
     12       7.8684     -0.00000
     13       8.6854     -0.00000
     14       8.7622     -0.00000
     15       9.3815     -0.00000
     16       9.7652     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5161      2.00000
      2      -4.2477      2.00000
      3      -1.5424      2.00000
      4      -0.2768      2.00000
      5       2.7473      2.00000
      6       3.0671      2.00000
      7       3.8482      2.00000
      8       4.3187      2.00000
      9       4.9460      2.00000
     10       5.5040      2.00011
     11       6.8177     -0.00001
     12       7.4040     -0.00000
     13       8.5789     -0.00000
     14       9.1289     -0.00000
     15       9.2133     -0.00000
     16       9.8324     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1694      2.00000
      2      -3.8994      2.00000
      3      -2.1253      2.00000
      4      -0.8746      2.00000
      5       2.3997      2.00000
      6       3.3414      2.00000
      7       3.6819      2.00000
      8       4.7961      2.00000
      9       4.9955      2.00000
     10       5.6084      2.00168
     11       6.5176     -0.01727
     12       6.8196     -0.00001
     13       8.3664     -0.00000
     14       8.5949     -0.00000
     15       8.8897     -0.00000
     16      10.1993     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6058      2.00000
      2      -3.3469      2.00000
      3      -2.9586      2.00000
      4      -1.7048      2.00000
      5       2.5612      2.00000
      6       3.6745      2.00000
      7       3.9574      2.00000
      8       4.4120      2.00000
      9       4.9102      2.00000
     10       5.2888      2.00000
     11       6.6517     -0.00118
     12       6.7899     -0.00003
     13       7.8390     -0.00000
     14       7.9376     -0.00000
     15       8.4796     -0.00000
     16       9.6319     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8569      2.00000
      2      -3.8569      2.00000
      3      -2.5682      2.00000
      4      -2.5682      2.00000
      5       3.1477      2.00000
      6       3.1477      2.00000
      7       4.4375      2.00000
      8       4.4375      2.00000
      9       4.7628      2.00000
     10       4.7628      2.00000
     11       6.9404     -0.00000
     12       6.9404     -0.00000
     13       7.5182     -0.00000
     14       7.5182     -0.00000
     15       8.8030     -0.00000
     16       8.8030     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3781      2.00000
      2      -4.2257      2.00000
      3      -2.1193      2.00000
      4      -0.4206      2.00000
      5       2.9548      2.00000
      6       3.7538      2.00000
      7       4.1469      2.00000
      8       4.6406      2.00000
      9       4.9301      2.00000
     10       5.7284      2.01757
     11       6.2239      0.25188
     12       7.3578     -0.00000
     13       7.7530     -0.00000
     14       8.6172     -0.00000
     15       9.2829     -0.00000
     16       9.6138     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2643      2.00000
      2      -4.1095      2.00000
      3      -2.1708      2.00000
      4      -0.5545      2.00000
      5       2.6956      2.00000
      6       3.0394      2.00000
      7       3.9172      2.00000
      8       5.0019      2.00000
      9       5.3488      2.00000
     10       5.7499      2.02427
     11       6.2199      0.27415
     12       6.6973     -0.00037
     13       8.2533     -0.00000
     14       8.9519     -0.00000
     15       9.2422     -0.00000
     16       9.7622     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9282      2.00000
      2      -3.7656      2.00000
      3      -2.4160      2.00000
      4      -0.9957      2.00000
      5       1.9500      2.00000
      6       2.8955      2.00000
      7       3.7125      2.00000
      8       4.4258      2.00000
      9       5.2729      2.00000
     10       5.7042      2.01178
     11       6.3625     -0.07073
     12       6.9630     -0.00000
     13       8.4132     -0.00000
     14       8.9458     -0.00000
     15       9.4786     -0.00000
     16      10.1706     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3902      2.00000
      2      -3.2169      2.00000
      3      -2.9645      2.00000
      4      -1.6963      2.00000
      5       1.7717      2.00000
      6       2.9099      2.00000
      7       3.2725      2.00000
      8       4.2742      2.00000
      9       4.5942      2.00000
     10       5.4233      2.00001
     11       6.7234     -0.00018
     12       7.4991     -0.00000
     13       8.2802     -0.00000
     14       8.8202     -0.00000
     15       9.2802     -0.00000
     16      10.6544     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7003      2.00000
      2      -3.7003      2.00000
      3      -2.4880      2.00000
      4      -2.4880      2.00000
      5       2.1982      2.00000
      6       2.1982      2.00000
      7       3.7260      2.00000
      8       3.7260      2.00000
      9       4.8757      2.00000
     10       4.8757      2.00000
     11       7.3403     -0.00000
     12       7.3403     -0.00000
     13       8.3028     -0.00000
     14       8.3028     -0.00000
     15      10.0937     -0.00000
     16      10.0937     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0199      2.00000
      2      -4.0870      2.00000
      3      -2.7816      2.00000
      4      -0.9312      2.00000
      5       3.2153      2.00000
      6       4.1802      2.00000
      7       4.7046      2.00000
      8       4.7833      2.00000
      9       5.2278      2.00000
     10       5.7317      2.01852
     11       6.4148     -0.05866
     12       6.4940     -0.02462
     13       6.9352     -0.00000
     14       8.1470     -0.00000
     15       8.6452     -0.00000
     16       9.4599     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9111      2.00000
      2      -3.9722      2.00000
      3      -2.7668      2.00000
      4      -0.9703      2.00000
      5       2.9518      2.00000
      6       3.0693      2.00000
      7       4.2215      2.00000
      8       4.8384      2.00000
      9       5.5275      2.00021
     10       5.7474      2.02342
     11       6.0210      1.74850
     12       6.7162     -0.00022
     13       7.8739     -0.00000
     14       8.4223     -0.00000
     15       9.2090     -0.00000
     16       9.6672     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5940      2.00000
      2      -3.6344      2.00000
      3      -2.7892      2.00000
      4      -1.1824      2.00000
      5       1.8815      2.00000
      6       2.5061      2.00000
      7       3.5756      2.00000
      8       4.1983      2.00000
      9       4.9834      2.00000
     10       5.5962      2.00126
     11       6.1783      0.54724
     12       7.7292     -0.00000
     13       8.9425     -0.00000
     14       9.3133     -0.00000
     15       9.6399     -0.00000
     16       9.9301     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1026      2.00000
      2      -3.1187      2.00000
      3      -2.9967      2.00000
      4      -1.6984      2.00000
      5       1.3704      2.00000
      6       2.1715      2.00000
      7       2.6855      2.00000
      8       3.8731      2.00000
      9       4.5906      2.00000
     10       5.4190      2.00001
     11       6.7354     -0.00013
     12       8.1637     -0.00000
     13       8.6674     -0.00000
     14       9.4494     -0.00000
     15      10.3223     -0.00000
     16      10.7557     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5227      2.00000
      2      -3.5227      2.00000
      3      -2.4031      2.00000
      4      -2.4031      2.00000
      5       1.5583      2.00000
      6       1.5583      2.00000
      7       3.0176      2.00000
      8       3.0176      2.00000
      9       5.0478      2.00000
     10       5.0478      2.00000
     11       7.4547     -0.00000
     12       7.4547     -0.00000
     13       9.0317     -0.00000
     14       9.0317     -0.00000
     15      10.9157     -0.00000
     16      10.9157     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.8166      2.00000
      2      -4.0260      2.00000
      3      -3.0553      2.00000
      4      -1.1916      2.00000
      5       3.3151      2.00000
      6       4.4093      2.00000
      7       4.8703      2.00000
      8       5.1164      2.00000
      9       5.4351      2.00001
     10       5.5271      2.00021
     11       5.9772      1.93746
     12       6.5816     -0.00549
     13       7.0441     -0.00000
     14       7.5670     -0.00000
     15       8.3411     -0.00000
     16       9.1486     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.7111      2.00000
      2      -3.9136      2.00000
      3      -3.0187      2.00000
      4      -1.1982      2.00000
      5       2.9650      2.00000
      6       3.3485      2.00000
      7       4.2109      2.00000
      8       4.6671      2.00000
      9       5.4078      2.00001
     10       5.8851      2.07046
     11       6.0206      1.75043
     12       7.0557     -0.00000
     13       7.3939     -0.00000
     14       8.5365     -0.00000
     15       9.0986     -0.00000
     16       9.2820     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4064      2.00000
      2      -3.5862      2.00000
      3      -2.9598      2.00000
      4      -1.3104      2.00000
      5       1.9429      2.00000
      6       2.4133      2.00000
      7       3.2960      2.00000
      8       4.3314      2.00000
      9       4.6982      2.00000
     10       5.4462      2.00002
     11       6.3363     -0.06182
     12       8.3522     -0.00000
     13       8.6072     -0.00000
     14       9.1915     -0.00000
     15       9.9025     -0.00000
     16      10.1945     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2      -3.1725      2.00000
      3      -2.9348      2.00000
      4      -1.7136      2.00000
      5       1.2971      2.00000
      6       1.8772      2.00000
      7       2.4697      2.00000
      8       3.5524      2.00000
      9       4.6757      2.00000
     10       5.3860      2.00000
     11       6.8605     -0.00000
     12       8.1531     -0.00000
     13       9.1452     -0.00000
     14       9.8820     -0.00000
     15      10.1348     -0.00000
     16      10.8356     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4468      2.00000
      2      -3.4468      2.00000
      3      -2.3570      2.00000
      4      -2.3570      2.00000
      5       1.3442      2.00000
      6       1.3442      2.00000
      7       2.7138      2.00000
      8       2.7138      2.00000
      9       5.0976      2.00000
     10       5.0976      2.00000
     11       7.5022     -0.00000
     12       7.5022     -0.00000
     13       9.4998     -0.00000
     14       9.4998     -0.00000
     15      10.6658     -0.00000
     16      10.6658     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -5.0715      2.00000
      2      -3.9717      2.00000
      3      -2.8142      2.00000
      4      -0.9966      2.00000
      5       3.1364      2.00000
      6       4.0820      2.00000
      7       4.6445      2.00000
      8       4.9500      2.00000
      9       5.4132      2.00001
     10       5.8522      2.06677
     11       6.3812     -0.06958
     12       6.7675     -0.00005
     13       6.8733     -0.00000
     14       7.9866     -0.00000
     15       8.5974     -0.00000
     16       9.0918     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9614      2.00000
      2      -3.8593      2.00000
      3      -2.7954      2.00000
      4      -1.0355      2.00000
      5       2.7039      2.00000
      6       3.3839      2.00000
      7       4.1146      2.00000
      8       4.8580      2.00000
      9       5.4652      2.00003
     10       5.8225      2.05533
     11       6.1773      0.55492
     12       6.8340     -0.00001
     13       8.0316     -0.00000
     14       8.2843     -0.00000
     15       8.9100     -0.00000
     16       9.5088     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6395      2.00000
      2      -3.5300      2.00000
      3      -2.8071      2.00000
      4      -1.2434      2.00000
      5       1.8395      2.00000
      6       2.6347      2.00000
      7       3.5149      2.00000
      8       4.0874      2.00000
      9       4.9347      2.00000
     10       5.5445      2.00034
     11       6.5406     -0.01180
     12       7.7389     -0.00000
     13       8.7211     -0.00000
     14       9.1933     -0.00000
     15       9.5058     -0.00000
     16      10.3539     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1381      2.00000
      2      -3.0411      2.00000
      3      -3.0025      2.00000
      4      -1.7251      2.00000
      5       1.4065      2.00000
      6       2.1934      2.00000
      7       2.6140      2.00000
      8       3.7721      2.00000
      9       4.5137      2.00000
     10       5.4169      2.00001
     11       7.0039     -0.00000
     12       7.8924     -0.00000
     13       9.0966     -0.00000
     14       9.6329     -0.00000
     15      10.2347     -0.00000
     16      10.4868     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5413      2.00000
      2      -3.5413      2.00000
      3      -2.3689      2.00000
      4      -2.3689      2.00000
      5       1.5790      2.00000
      6       1.5790      2.00000
      7       2.9273      2.00000
      8       2.9273      2.00000
      9       5.0079      2.00000
     10       5.0079      2.00000
     11       7.4969     -0.00000
     12       7.4969     -0.00000
     13       9.5980     -0.00000
     14       9.5980     -0.00000
     15      10.2725     -0.00000
     16      10.2725     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.4179      2.00000
      2      -4.1376      2.00000
      3      -2.1285      2.00000
      4      -0.5163      2.00000
      5       2.9184      2.00000
      6       3.6866      2.00000
      7       3.9920      2.00000
      8       4.7639      2.00000
      9       5.2885      2.00000
     10       5.5581      2.00049
     11       6.6566     -0.00105
     12       7.5514     -0.00000
     13       7.6870     -0.00000
     14       8.2102     -0.00000
     15       9.2323     -0.00000
     16       9.3400     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3033      2.00000
      2      -4.0232      2.00000
      3      -2.1732      2.00000
      4      -0.6501      2.00000
      5       2.5463      2.00000
      6       3.2502      2.00000
      7       3.9120      2.00000
      8       4.7084      2.00000
      9       5.5573      2.00048
     10       5.6800      2.00759
     11       6.6556     -0.00107
     12       6.8199     -0.00001
     13       8.2878     -0.00000
     14       8.7145     -0.00000
     15       8.9091     -0.00000
     16       9.6704     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9647      2.00000
      2      -3.6864      2.00000
      3      -2.4065      2.00000
      4      -1.0747      2.00000
      5       1.9653      2.00000
      6       2.8973      2.00000
      7       3.7754      2.00000
      8       4.2865      2.00000
      9       5.2210      2.00000
     10       5.5263      2.00021
     11       6.5315     -0.01379
     12       7.4052     -0.00000
     13       8.4474     -0.00000
     14       8.5468     -0.00000
     15       9.8395     -0.00000
     16       9.9303     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4212      2.00000
      2      -3.1685      2.00000
      3      -2.9462      2.00000
      4      -1.7149      2.00000
      5       1.8137      2.00000
      6       2.8749      2.00000
      7       3.2262      2.00000
      8       4.1402      2.00000
      9       4.5521      2.00000
     10       5.3934      2.00000
     11       6.6995     -0.00035
     12       7.7353     -0.00000
     13       8.2666     -0.00000
     14       9.1555     -0.00000
     15       9.3710     -0.00000
     16      10.3940     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7213      2.00000
      2      -3.7213      2.00000
      3      -2.4478      2.00000
      4      -2.4478      2.00000
      5       2.2227      2.00000
      6       2.2227      2.00000
      7       3.5735      2.00000
      8       3.5735      2.00000
      9       4.8760      2.00000
     10       4.8760      2.00000
     11       7.2696     -0.00000
     12       7.2696     -0.00000
     13       8.6503     -0.00000
     14       8.6503     -0.00000
     15      10.0807     -0.00000
     16      10.0807     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.6531      2.00000
      2      -4.3213      2.00000
      3      -1.3517      2.00000
      4      -0.1273      2.00000
      5       2.8633      2.00000
      6       3.4208      2.00000
      7       3.5756      2.00000
      8       4.5527      2.00000
      9       4.5766      2.00000
     10       5.2974      2.00000
     11       7.2671     -0.00000
     12       7.9807     -0.00000
     13       8.2542     -0.00000
     14       8.6778     -0.00000
     15       9.5217     -0.00000
     16       9.7986     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5360      2.00000
      2      -4.2046      2.00000
      3      -1.5304      2.00000
      4      -0.3532      2.00000
      5       2.6660      2.00000
      6       3.3067      2.00000
      7       3.8416      2.00000
      8       3.9473      2.00000
      9       5.1806      2.00000
     10       5.5153      2.00015
     11       7.0588     -0.00000
     12       7.5627     -0.00000
     13       8.2253     -0.00000
     14       9.2323     -0.00000
     15       9.2872     -0.00000
     16       9.6239     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1881      2.00000
      2      -3.8596      2.00000
      3      -2.1126      2.00000
      4      -0.9253      2.00000
      5       2.3950      2.00000
      6       3.4807      2.00000
      7       3.7109      2.00000
      8       4.3314      2.00000
      9       5.1374      2.00000
     10       5.5273      2.00021
     11       6.7582     -0.00007
     12       7.0090     -0.00000
     13       8.3233     -0.00000
     14       8.6235     -0.00000
     15       8.8292     -0.00000
     16      10.1299     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6223      2.00000
      2      -3.3210      2.00000
      3      -2.9502      2.00000
      4      -1.7090      2.00000
      5       2.5442      2.00000
      6       3.7546      2.00000
      7       4.0874      2.00000
      8       4.1821      2.00000
      9       4.7362      2.00000
     10       5.2938      2.00000
     11       6.3490     -0.06796
     12       7.2547     -0.00000
     13       7.6772     -0.00000
     14       8.2759     -0.00000
     15       8.4234     -0.00000
     16       9.6910     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8694      2.00000
      2      -3.8694      2.00000
      3      -2.5437      2.00000
      4      -2.5437      2.00000
      5       3.1398      2.00000
      6       3.1398      2.00000
      7       4.3606      2.00000
      8       4.3606      2.00000
      9       4.7985      2.00000
     10       4.7985      2.00000
     11       6.6093     -0.00309
     12       6.6093     -0.00309
     13       7.9421     -0.00000
     14       7.9421     -0.00000
     15       8.8361     -0.00000
     16       8.8361     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.914 -67.554   0.035  -0.016  -0.000   0.056  -0.026  -0.000
-67.554 116.761  -0.058   0.026   0.000  -0.092   0.042   0.000
  0.035  -0.058   9.210   0.002  -0.000  14.668   0.002  -0.000
 -0.016   0.026   0.002   9.213  -0.000   0.002  14.672  -0.000
 -0.000   0.000  -0.000  -0.000   9.212  -0.000  -0.000  14.671
  0.056  -0.092  14.668   0.002  -0.000  23.369   0.004  -0.000
 -0.026   0.042   0.002  14.672  -0.000   0.004  23.376  -0.000
 -0.000   0.000  -0.000  -0.000  14.671  -0.000  -0.000  23.374
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.003  -0.005  -0.002   0.005  -0.000  -0.004   0.008  -0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.004
  0.002  -0.003  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.970   0.008  -0.116   0.055   0.000   0.019  -0.010   0.000  -0.000   0.002  -0.003  -0.000   0.003
  0.008   0.006   0.054  -0.025   0.000  -0.014   0.006  -0.000   0.000   0.001   0.000   0.000   0.000
 -0.116   0.054   2.678  -0.000   0.000  -0.660  -0.023  -0.000   0.000   0.004  -0.048   0.000  -0.012
  0.055  -0.025  -0.000   2.485   0.000  -0.023  -0.619   0.000   0.000   0.051  -0.100   0.000   0.005
 -0.000   0.000   0.000   0.000   2.717   0.000   0.000  -0.700   0.126   0.000   0.000   0.015   0.000
  0.019  -0.014  -0.660  -0.023  -0.000   0.193   0.011   0.000   0.000  -0.000   0.011   0.000   0.004
 -0.010   0.006  -0.023  -0.619   0.000   0.011   0.182   0.000   0.000  -0.013   0.024   0.000  -0.001
 -0.000   0.000   0.000   0.000  -0.700   0.000   0.000   0.209  -0.032   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.126   0.000  -0.000  -0.032   0.018   0.000  -0.000   0.003   0.000
  0.002   0.001   0.004   0.051   0.000  -0.000  -0.013   0.000   0.000   0.008  -0.002   0.000   0.000
 -0.003   0.000  -0.048  -0.100   0.000   0.011   0.024   0.000   0.000  -0.002   0.017  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.015   0.000   0.000  -0.002   0.003   0.000   0.000   0.007  -0.000
  0.003   0.000  -0.012   0.005   0.000   0.004  -0.001   0.000  -0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.31203    -7.31203    -7.31203
  Ewald    -187.01498  -214.59140  -223.88184     0.00000    -0.11756     0.00000
  Hartree    22.14252    11.53468     2.92894    -0.00000    -1.33568    -0.00000
  E(xc)     -79.93180   -79.98782   -79.86317     0.00000    -0.04043     0.00000
  Local    -143.13008  -107.33820   -89.21169     0.00000     1.14613    -0.00000
  n-local   331.75322   331.95111   331.03527     0.24466     0.60004    -0.54792
  augment   -68.55382   -68.90811   -68.72690    -0.00000    -0.09481     0.00000
  Kinetic   132.13004   134.71658   135.05278     0.71612    -0.10834    -0.19922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08307     0.06481     0.02137     0.00000     0.04936     0.00000
  in kB       1.02049     0.79617     0.26254     0.00000     0.60636     0.00000
  external pressure =        0.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      130.41
      direct lattice vectors                 reciprocal lattice vectors
     4.313179289  0.000000000  0.000000000     0.231847538  0.000000000  0.000000000
     0.000000000  4.653782143 -0.640823613     0.000000000  0.212935351 -0.014115064
     0.000000000  0.426788274  6.438391613     0.000000000  0.021193803  0.153913398

  length of vectors
     4.313179289  4.697695513  6.452521584     0.231847538  0.213402668  0.155365735


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.338E-13 0.101E+02 -.202E+02   0.386E-14 -.149E+02 0.225E+02   0.000E+00 0.475E+01 -.216E+01   -.632E-15 -.700E-03 0.130E-02
   -.356E-13 -.125E+02 -.246E+02   -.112E-14 0.168E+02 0.284E+02   -.217E-18 -.424E+01 -.380E+01   0.631E-15 0.985E-03 0.135E-02
   -.454E-13 0.125E+02 0.246E+02   0.456E-14 -.168E+02 -.284E+02   0.217E-18 0.424E+01 0.380E+01   -.465E-15 -.985E-03 -.135E-02
   -.198E-13 -.101E+02 0.202E+02   -.719E-14 0.149E+02 -.225E+02   0.000E+00 -.475E+01 0.216E+01   0.102E-14 0.700E-03 -.130E-02
 -----------------------------------------------------------------------------------------------
   -.135E-12 0.962E-06 0.198E-04   0.120E-15 -.178E-14 0.000E+00   0.000E+00 0.888E-15 0.000E+00   0.551E-15 0.853E-09 0.394E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23488      3.60477      3.82663         0.000000     -0.048988      0.077677
      1.07829      0.87944      4.89072         0.000000      0.096176     -0.032043
      3.23488      4.20113      0.90685         0.000000     -0.096176      0.032043
      1.07829      1.47580      1.97094         0.000000      0.048988     -0.077677
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.17060233 eV

  energy  without entropy=      -16.17379819  energy(sigma->0) =      -16.17166762
 
 d Force = 0.2415844E-02[ 0.238E-02, 0.245E-02]  d Energy = 0.2189903E-02 0.226E-03
 d Force = 0.6030689E+00[ 0.599E+00, 0.607E+00]  d Ewald  = 0.1310440E+01-0.707E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002190  1 .order   -0.002189   -0.002264   -0.002113
  (g-gl).g = 0.268E-02      g.g   = 0.212E-02  gl.gl    = 0.821E-02
 g(Force)  = 0.195E-02   g(Stress)= 0.174E-03 ortho     =-0.210E-04
 gamma     =   0.32661
 trial     =   1.06986
 opt step  =   4.27944  (harmonic =  16.06795) maximal distance =0.03565732
 next E    =   -16.185414   (d E  =  -0.01700)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.5380: real time    4.6010


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0070
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.8322: real time    0.8340
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8471: real time    0.8527

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.7057376E-02  (-0.7862031E-01)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.1986173 magnetization 

 Broyden mixing:
  rms(total) = 0.26784E-01    rms(broyden)= 0.26782E-01
  rms(prec ) = 0.53134E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38374383
  Ewald energy   TEWEN  =      -629.37330925
  -Hartree energ DENC   =       -35.22970719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.94356375
  PAW double counting   =      1137.62577151     -922.00064878
  entropy T*S    EENTRO =         0.00282043
  eigenvalues    EBANDS =        24.32193733
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17765997 eV

  energy without entropy =      -16.18048040  energy(sigma->0) =      -16.17860011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9736: real time    0.9749
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0006

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1902280E-03  (-0.3176876E-02)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.1964168 magnetization 

 Broyden mixing:
  rms(total) = 0.17368E-01    rms(broyden)= 0.17367E-01
  rms(prec ) = 0.32892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9611
  0.9611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38374383
  Ewald energy   TEWEN  =      -629.37330925
  -Hartree energ DENC   =       -34.96110178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.92614731
  PAW double counting   =      1132.61019302     -916.98122679
  entropy T*S    EENTRO =         0.00290394
  eigenvalues    EBANDS =        24.03179825
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17785020 eV

  energy without entropy =      -16.18075414  energy(sigma->0) =      -16.17881818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8922: real time    0.8931
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9063: real time    0.9176

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.1372092E-02  (-0.2121688E-03)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2012805 magnetization 

 Broyden mixing:
  rms(total) = 0.58078E-02    rms(broyden)= 0.58078E-02
  rms(prec ) = 0.10872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5798
  0.9681  2.1916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38374383
  Ewald energy   TEWEN  =      -629.37330925
  -Hartree energ DENC   =       -34.71911644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.90310177
  PAW double counting   =      1139.50667574     -923.87409870
  entropy T*S    EENTRO =         0.00299148
  eigenvalues    EBANDS =        23.76444109
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17647811 eV

  energy without entropy =      -16.17946959  energy(sigma->0) =      -16.17747527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9848: real time    0.9862
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9987: real time    1.0084

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.1520470E-03  (-0.3749072E-04)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2036800 magnetization 

 Broyden mixing:
  rms(total) = 0.32464E-02    rms(broyden)= 0.32464E-02
  rms(prec ) = 0.37929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6463
  2.3653  1.2868  1.2868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38374383
  Ewald energy   TEWEN  =      -629.37330925
  -Hartree energ DENC   =       -34.62310564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.89156239
  PAW double counting   =      1141.59100071     -925.96036341
  entropy T*S    EENTRO =         0.00300301
  eigenvalues    EBANDS =        23.65897117
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17632606 eV

  energy without entropy =      -16.17932907  energy(sigma->0) =      -16.17732706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0100: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6740: real time    0.6753
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6866: real time    0.6883

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3884401E-05  (-0.1448988E-05)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2036800 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.38374383
  Ewald energy   TEWEN  =      -629.37330925
  -Hartree energ DENC   =       -34.61407291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88944411
  PAW double counting   =      1139.39189980     -923.76429734
  entropy T*S    EENTRO =         0.00300048
  eigenvalues    EBANDS =        23.65086142
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17632218 eV

  energy without entropy =      -16.17932266  energy(sigma->0) =      -16.17732234


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.6162       2 -86.6318       3 -86.6318       4 -86.6162
 
 
 
 E-fermi :   6.2041     XC(G=0):  -9.2251     alpha+bet :-11.0878


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9385      2.00000
      2      -3.5374      2.00000
      3      -1.0058      2.00000
      4      -0.3195      2.00000
      5       2.2164      2.00000
      6       3.1128      2.00000
      7       3.4766      2.00000
      8       4.4969      2.00000
      9       5.1742      2.00000
     10       5.4827      2.00000
     11       7.9861     -0.00000
     12       8.1111     -0.00000
     13       9.2706     -0.00000
     14       9.4198     -0.00000
     15       9.5841     -0.00000
     16       9.7809     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8199      2.00000
      2      -3.4217      2.00000
      3      -1.3475      2.00000
      4      -0.3265      2.00000
      5       2.1108      2.00000
      6       3.1050      2.00000
      7       3.4273      2.00000
      8       4.6350      2.00000
      9       5.1401      2.00000
     10       5.3271      2.00000
     11       7.9852     -0.00000
     12       8.3403     -0.00000
     13       8.9224     -0.00000
     14       9.2906     -0.00000
     15       9.4589     -0.00000
     16      10.1306     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4670      2.00000
      2      -3.0804      2.00000
      3      -2.1780      2.00000
      4      -0.4900      2.00000
      5       1.8787      2.00000
      6       3.2780      2.00000
      7       3.5765      2.00000
      8       4.3078      2.00000
      9       5.1839      2.00000
     10       5.3133      2.00000
     11       7.5325     -0.00000
     12       7.6172     -0.00000
     13       9.0073     -0.00000
     14       9.4487     -0.00000
     15       9.5292     -0.00000
     16      10.0785     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8896      2.00000
      2      -3.1772      2.00000
      3      -2.5189      2.00000
      4      -1.0403      2.00000
      5       2.0029      2.00000
      6       3.3632      2.00000
      7       3.8180      2.00000
      8       4.0387      2.00000
      9       5.0883      2.00000
     10       5.3157      2.00000
     11       6.9506     -0.00000
     12       7.0543     -0.00000
     13       8.8694     -0.00000
     14       9.0796     -0.00000
     15       9.5617     -0.00000
     16       9.6129     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1099      2.00000
      2      -4.1099      2.00000
      3      -1.8049      2.00000
      4      -1.8049      2.00000
      5       2.5762      2.00000
      6       2.5762      2.00000
      7       4.3460      2.00000
      8       4.3460      2.00000
      9       4.8639      2.00000
     10       4.8639      2.00000
     11       6.9458     -0.00000
     12       6.9458     -0.00000
     13       8.6040     -0.00000
     14       8.6040     -0.00000
     15       9.6816     -0.00000
     16       9.6816     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8533      2.00000
      2      -3.4825      2.00000
      3      -1.4454      2.00000
      4      -0.1596      2.00000
      5       2.0103      2.00000
      6       3.2128      2.00000
      7       3.5498      2.00000
      8       4.8392      2.00000
      9       5.2364      2.00000
     10       5.3430      2.00000
     11       7.9512     -0.00000
     12       8.2008     -0.00000
     13       8.6487     -0.00000
     14       9.3650     -0.00000
     15       9.6774     -0.00000
     16       9.7718     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7355      2.00000
      2      -3.3673      2.00000
      3      -1.6406      2.00000
      4      -0.2519      2.00000
      5       1.9480      2.00000
      6       2.8024      2.00000
      7       4.0194      2.00000
      8       4.3991      2.00000
      9       5.0670      2.00000
     10       5.7426      2.00525
     11       7.3059     -0.00000
     12       8.2782     -0.00000
     13       9.0477     -0.00000
     14       9.3555     -0.00000
     15       9.5475     -0.00000
     16      10.1617     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3855      2.00000
      2      -3.0273      2.00000
      3      -2.2645      2.00000
      4      -0.5124      2.00000
      5       1.9100      2.00000
      6       2.5120      2.00000
      7       4.0106      2.00000
      8       4.5826      2.00000
      9       4.6552      2.00000
     10       5.4508      2.00000
     11       7.0341     -0.00000
     12       8.2093     -0.00000
     13       8.9136     -0.00000
     14       9.1907     -0.00000
     15       9.6634     -0.00000
     16      10.5012     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8151      2.00000
      2      -3.1565      2.00000
      3      -2.4779      2.00000
      4      -1.0453      2.00000
      5       2.0441      2.00000
      6       2.7695      2.00000
      7       3.3879      2.00000
      8       4.3376      2.00000
      9       4.7317      2.00000
     10       5.1697      2.00000
     11       7.0390     -0.00000
     12       7.8450     -0.00000
     13       8.6612     -0.00000
     14       9.0133     -0.00000
     15       9.5931     -0.00000
     16      10.3012     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0515      2.00000
      2      -4.0515      2.00000
      3      -1.7772      2.00000
      4      -1.7772      2.00000
      5       2.5581      2.00000
      6       2.5581      2.00000
      7       3.4908      2.00000
      8       3.4908      2.00000
      9       5.1168      2.00000
     10       5.1168      2.00000
     11       7.1949     -0.00000
     12       7.1949     -0.00000
     13       9.0322     -0.00000
     14       9.0322     -0.00000
     15       9.6458     -0.00000
     16       9.6458     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6097      2.00000
      2      -3.3624      2.00000
      3      -2.1798      2.00000
      4      -0.1237      2.00000
      5       1.6536      2.00000
      6       3.4990      2.00000
      7       4.0242      2.00000
      8       4.4327      2.00000
      9       5.3801      2.00000
     10       5.9999      2.05433
     11       7.4097     -0.00000
     12       7.7069     -0.00000
     13       8.3537     -0.00000
     14       9.2964     -0.00000
     15       9.4530     -0.00000
     16      10.2205     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4946      2.00000
      2      -3.2493      2.00000
      3      -2.2380      2.00000
      4      -0.2316      2.00000
      5       1.7357      2.00000
      6       2.6457      2.00000
      7       4.1495      2.00000
      8       4.7201      2.00000
      9       4.9591      2.00000
     10       5.9061      2.05620
     11       6.8921     -0.00001
     12       8.2196     -0.00000
     13       8.7907     -0.00000
     14       9.0644     -0.00000
     15       9.6844     -0.00000
     16      10.4113     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1540      2.00000
      2      -2.9211      2.00000
      3      -2.5109      2.00000
      4      -0.5607      2.00000
      5       1.9676      2.00000
      6       2.0017      2.00000
      7       3.5255      2.00000
      8       4.3108      2.00000
      9       4.4857      2.00000
     10       5.7382      2.00480
     11       7.1802     -0.00000
     12       7.7447     -0.00000
     13       9.0714     -0.00000
     14       9.6461     -0.00000
     15      10.1548     -0.00000
     16      10.6936     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6064      2.00000
      2      -3.1343      2.00000
      3      -2.3758      2.00000
      4      -1.0631      2.00000
      5       1.7896      2.00000
      6       2.3996      2.00000
      7       2.9673      2.00000
      8       3.6543      2.00000
      9       4.0551      2.00000
     10       5.2194      2.00000
     11       7.5546     -0.00000
     12       7.8972     -0.00000
     13       8.9468     -0.00000
     14       9.7505     -0.00000
     15      10.0764     -0.00000
     16      10.9822     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8968      2.00000
      2      -3.8968      2.00000
      3      -1.7177      2.00000
      4      -1.7177      2.00000
      5       2.1494      2.00000
      6       2.1494      2.00000
      7       3.0543      2.00000
      8       3.0543      2.00000
      9       4.4533      2.00000
     10       4.4533      2.00000
     11       8.0232     -0.00000
     12       8.0232     -0.00000
     13       8.9283     -0.00000
     14       8.9283     -0.00000
     15      10.7779     -0.00000
     16      10.7779     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.2666      2.00000
      2      -3.4221      2.00000
      3      -2.6392      2.00000
      4      -0.3568      2.00000
      5       1.6170      2.00000
      6       3.7858      2.00000
      7       3.9055      2.00000
      8       4.7271      2.00000
      9       5.4364      2.00000
     10       6.5007     -0.05682
     11       6.8974     -0.00001
     12       7.0009     -0.00000
     13       8.3481     -0.00000
     14       9.0323     -0.00000
     15       9.0932     -0.00000
     16      10.6791     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.1559      2.00000
      2      -3.3272      2.00000
      3      -2.6168      2.00000
      4      -0.4036      2.00000
      5       1.7243      2.00000
      6       2.8165      2.00000
      7       3.7563      2.00000
      8       4.4812      2.00000
      9       5.2036      2.00000
     10       6.0531      1.95532
     11       7.0312     -0.00000
     12       8.1360     -0.00000
     13       8.2916     -0.00000
     14       8.9077     -0.00000
     15       9.7555     -0.00000
     16      10.6115     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8318      2.00000
      2      -3.1124      2.00000
      3      -2.5636      2.00000
      4      -0.6188      2.00000
      5       1.8001      2.00000
      6       2.0485      2.00000
      7       3.2020      2.00000
      8       3.8436      2.00000
      9       4.0749      2.00000
     10       5.6682      2.00100
     11       7.5512     -0.00000
     12       7.9358     -0.00000
     13       9.1439     -0.00000
     14       9.9722     -0.00000
     15      10.1247     -0.00000
     16      10.9343     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3253      2.00000
      2      -3.1982      2.00000
      3      -2.2668      2.00000
      4      -1.0704      2.00000
      5       1.3792      2.00000
      6       2.2271      2.00000
      7       2.6638      2.00000
      8       3.3261      2.00000
      9       3.7810      2.00000
     10       4.6099      2.00000
     11       7.2810     -0.00000
     12       8.2774     -0.00000
     13       9.2896     -0.00000
     14      10.8306     -0.00000
     15      10.9988     -0.00000
     16      11.3031     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7165      2.00000
      2      -3.7165      2.00000
      3      -1.6788      2.00000
      4      -1.6788      2.00000
      5       1.5890      2.00000
      6       1.5890      2.00000
      7       3.1382      2.00000
      8       3.1382      2.00000
      9       3.8134      2.00000
     10       3.8134      2.00000
     11       7.5821     -0.00000
     12       7.5821     -0.00000
     13      10.2939     -0.00000
     14      10.2939     -0.00000
     15      11.3978     -0.00000
     16      11.3978     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0541      2.00000
      2      -3.6354      2.00000
      3      -2.6668      2.00000
      4      -0.5190      2.00000
      5       1.7034      2.00000
      6       3.4892      2.00000
      7       4.1641      2.00000
      8       5.3387      2.00000
      9       5.3693      2.00000
     10       5.7680      2.00855
     11       6.7968     -0.00023
     12       7.4813     -0.00000
     13       8.0776     -0.00000
     14       8.8135     -0.00000
     15       8.9681     -0.00000
     16      10.8420     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9467      2.00000
      2      -3.5483      2.00000
      3      -2.6194      2.00000
      4      -0.5319      2.00000
      5       1.7969      2.00000
      6       3.0018      2.00000
      7       3.5483      2.00000
      8       4.1649      2.00000
      9       5.2430      2.00000
     10       6.4594     -0.07014
     11       7.0339     -0.00000
     12       7.6468     -0.00000
     13       8.2852     -0.00000
     14       9.1159     -0.00000
     15       9.7254     -0.00000
     16      10.5227     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6352      2.00000
      2      -3.3419      2.00000
      3      -2.4931      2.00000
      4      -0.6573      2.00000
      5       1.8184      2.00000
      6       2.0481      2.00000
      7       3.0313      2.00000
      8       3.6351      2.00000
      9       4.0412      2.00000
     10       5.4115      2.00000
     11       7.5822     -0.00000
     12       8.7830     -0.00000
     13       8.8524     -0.00000
     14       9.4430     -0.00000
     15      10.4429     -0.00000
     16      11.1288     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1610      2.00000
      2      -3.2832      2.00000
      3      -2.2176      2.00000
      4      -1.0608      2.00000
      5       1.2453      2.00000
      6       1.9766      2.00000
      7       2.6686      2.00000
      8       3.4350      2.00000
      9       3.5931      2.00000
     10       4.2966      2.00000
     11       7.1712     -0.00000
     12       8.0432     -0.00000
     13      10.3099     -0.00000
     14      10.6650     -0.00000
     15      11.1695     -0.00000
     16      11.5610     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6313      2.00000
      2      -3.6313      2.00000
      3      -1.6740      2.00000
      4      -1.6740      2.00000
      5       1.3873      2.00000
      6       1.3873      2.00000
      7       3.1951      2.00000
      8       3.1951      2.00000
      9       3.5753      2.00000
     10       3.5753      2.00000
     11       7.3512     -0.00000
     12       7.3512     -0.00000
     13      11.1422     -0.00000
     14      11.1422     -0.00000
     15      11.4624     -0.00000
     16      11.4624     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8396      2.00000
      2      -3.8512      2.00000
      3      -0.9394      2.00000
      4      -0.0874      2.00000
      5       2.4437      2.00000
      6       3.2146      2.00000
      7       3.3128      2.00000
      8       4.4022      2.00000
      9       4.9379      2.00000
     10       5.9866      2.06399
     11       7.7220     -0.00000
     12       7.8037     -0.00000
     13       8.5494     -0.00000
     14       9.4440     -0.00000
     15       9.6493     -0.00000
     16      10.1380     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7212      2.00000
      2      -3.7346      2.00000
      3      -1.2723      2.00000
      4      -0.1689      2.00000
      5       2.3360      2.00000
      6       3.1617      2.00000
      7       3.3847      2.00000
      8       4.5670      2.00000
      9       4.9464      2.00000
     10       5.7719      2.00919
     11       7.8230     -0.00000
     12       8.1097     -0.00000
     13       8.3941     -0.00000
     14       8.9603     -0.00000
     15       9.5570     -0.00000
     16      10.2949     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3688      2.00000
      2      -3.3899      2.00000
      3      -2.0911      2.00000
      4      -0.5367      2.00000
      5       2.2148      2.00000
      6       3.2877      2.00000
      7       3.6641      2.00000
      8       4.7034      2.00000
      9       5.0823      2.00000
     10       5.2672      2.00000
     11       7.5462     -0.00000
     12       7.6131     -0.00000
     13       8.1067     -0.00000
     14       9.0404     -0.00000
     15       9.5083     -0.00000
     16      10.1557     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7925      2.00000
      2      -3.0993      2.00000
      3      -2.8043      2.00000
      4      -1.2544      2.00000
      5       2.4703      2.00000
      6       3.5960      2.00000
      7       4.0450      2.00000
      8       4.3175      2.00000
      9       4.9047      2.00000
     10       5.3360      2.00000
     11       6.8243     -0.00011
     12       6.9574     -0.00000
     13       8.3376     -0.00000
     14       8.7113     -0.00000
     15       8.9704     -0.00000
     16       9.6477     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.0152      2.00000
      2      -4.0152      2.00000
      3      -2.0820      2.00000
      4      -2.0820      2.00000
      5       3.0805      2.00000
      6       3.0805      2.00000
      7       4.4059      2.00000
      8       4.4060      2.00000
      9       4.9178      2.00000
     10       4.9178      2.00000
     11       6.7500     -0.00078
     12       6.7500     -0.00078
     13       8.2784     -0.00000
     14       8.2785     -0.00000
     15       9.2010     -0.00000
     16       9.2010     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7423      2.00000
      2      -3.8295      2.00000
      3      -1.3684      2.00000
      4       0.0531      2.00000
      5       2.2611      2.00000
      6       3.3320      2.00000
      7       3.5465      2.00000
      8       4.6777      2.00000
      9       4.9607      2.00000
     10       5.6887      2.00163
     11       7.4888     -0.00000
     12       7.8733     -0.00000
     13       8.7994     -0.00000
     14       8.8779     -0.00000
     15       9.7575     -0.00000
     16       9.7712     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6248      2.00000
      2      -3.7128      2.00000
      3      -1.5689      2.00000
      4      -0.0895      2.00000
      5       2.2393      2.00000
      6       2.7677      2.00000
      7       4.1438      2.00000
      8       4.2941      2.00000
      9       5.2995      2.00000
     10       5.6241      2.00032
     11       7.3882     -0.00000
     12       7.5955     -0.00000
     13       8.7929     -0.00000
     14       9.0769     -0.00000
     15       9.4074     -0.00000
     16      10.3399     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2759      2.00000
      2      -3.3673      2.00000
      3      -2.1851      2.00000
      4      -0.5289      2.00000
      5       2.3243      2.00000
      6       2.4201      2.00000
      7       4.1833      2.00000
      8       4.6838      2.00000
      9       5.0703      2.00000
     10       5.2708      2.00000
     11       6.9380     -0.00000
     12       7.8194     -0.00000
     13       8.4847     -0.00000
     14       8.7965     -0.00000
     15       9.5106     -0.00000
     16      10.6018     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7078      2.00000
      2      -3.0679      2.00000
      3      -2.7991      2.00000
      4      -1.2499      2.00000
      5       2.4815      2.00000
      6       2.7603      2.00000
      7       4.0314      2.00000
      8       4.3193      2.00000
      9       4.6951      2.00000
     10       5.3122      2.00000
     11       6.9167     -0.00001
     12       7.7686     -0.00000
     13       8.1599     -0.00000
     14       8.6341     -0.00000
     15       9.2527     -0.00000
     16       9.9914     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9490      2.00000
      2      -3.9490      2.00000
      3      -2.0699      2.00000
      4      -2.0699      2.00000
      5       2.9622      2.00000
      6       2.9622      2.00000
      7       3.6519      2.00000
      8       3.6519      2.00000
      9       5.1567      2.00000
     10       5.1567      2.00000
     11       7.1386     -0.00000
     12       7.1386     -0.00000
     13       8.6105     -0.00000
     14       8.6105     -0.00000
     15       9.2615     -0.00000
     16       9.2615     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4867      2.00000
      2      -3.7181      2.00000
      3      -2.1149      2.00000
      4      -0.0769      2.00000
      5       2.0621      2.00000
      6       3.6352      2.00000
      7       4.0358      2.00000
      8       4.8418      2.00000
      9       5.0847      2.00000
     10       5.7112      2.00271
     11       7.3722     -0.00000
     12       7.5615     -0.00000
     13       7.7963     -0.00000
     14       9.0051     -0.00000
     15       9.4950     -0.00000
     16      10.1671     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3721      2.00000
      2      -3.6027      2.00000
      3      -2.1749      2.00000
      4      -0.2041      2.00000
      5       2.1667      2.00000
      6       2.6749      2.00000
      7       4.1437      2.00000
      8       4.7569      2.00000
      9       5.2649      2.00000
     10       5.7782      2.01029
     11       6.8007     -0.00021
     12       7.5613     -0.00000
     13       8.6489     -0.00000
     14       9.0222     -0.00000
     15       9.3533     -0.00000
     16      10.4362     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0336      2.00000
      2      -3.2620      2.00000
      3      -2.4483      2.00000
      4      -0.6083      2.00000
      5       1.9190      2.00000
      6       2.4779      2.00000
      7       3.5395      2.00000
      8       4.4171      2.00000
      9       4.7154      2.00000
     10       5.8569      2.03404
     11       7.1132     -0.00000
     12       7.5098     -0.00000
     13       8.8422     -0.00000
     14       8.9242     -0.00000
     15      10.0697     -0.00000
     16      10.5434     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4902      2.00000
      2      -3.0434      2.00000
      3      -2.7081      2.00000
      4      -1.2493      2.00000
      5       1.7583      2.00000
      6       2.7647      2.00000
      7       3.3135      2.00000
      8       3.7378      2.00000
      9       4.2906      2.00000
     10       5.2064      2.00000
     11       7.4977     -0.00000
     12       7.8925     -0.00000
     13       8.6990     -0.00000
     14       9.5124     -0.00000
     15       9.6136     -0.00000
     16      10.4721     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7893      2.00000
      2      -3.7893      2.00000
      3      -2.0057      2.00000
      4      -2.0057      2.00000
      5       2.1801      2.00000
      6       2.1801      2.00000
      7       3.6332      2.00000
      8       3.6332      2.00000
      9       4.3637      2.00000
     10       4.3637      2.00000
     11       7.9546     -0.00000
     12       7.9546     -0.00000
     13       8.8995     -0.00000
     14       8.8995     -0.00000
     15      10.1517     -0.00000
     16      10.1517     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1363      2.00000
      2      -3.6574      2.00000
      3      -2.6873      2.00000
      4      -0.5030      2.00000
      5       2.1765      2.00000
      6       4.0523      2.00000
      7       4.1382      2.00000
      8       4.9340      2.00000
      9       5.1881      2.00000
     10       6.3847     -0.02391
     11       6.5264     -0.04505
     12       7.0263     -0.00000
     13       7.7731     -0.00000
     14       8.6568     -0.00000
     15       8.9522     -0.00000
     16      10.7752     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0265      2.00000
      2      -3.5483      2.00000
      3      -2.6748      2.00000
      4      -0.5457      2.00000
      5       2.2560      2.00000
      6       2.8873      2.00000
      7       4.1929      2.00000
      8       4.3246      2.00000
      9       5.1724      2.00000
     10       6.1422      1.49712
     11       6.9122     -0.00001
     12       7.4866     -0.00000
     13       8.2260     -0.00000
     14       8.7598     -0.00000
     15       9.4432     -0.00000
     16      10.6531     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7054      2.00000
      2      -3.2455      2.00000
      3      -2.6912      2.00000
      4      -0.7598      2.00000
      5       1.7977      2.00000
      6       2.4608      2.00000
      7       3.4102      2.00000
      8       3.7565      2.00000
      9       4.4043      2.00000
     10       5.5793      2.00009
     11       7.4829     -0.00000
     12       7.9428     -0.00000
     13       9.2222     -0.00000
     14       9.4429     -0.00000
     15       9.9417     -0.00000
     16      10.3744     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2058      2.00000
      2      -3.1240      2.00000
      3      -2.5580      2.00000
      4      -1.2574      2.00000
      5       1.3364      2.00000
      6       2.2293      2.00000
      7       3.1155      2.00000
      8       3.4062      2.00000
      9       4.2030      2.00000
     10       4.5036      2.00000
     11       7.4747     -0.00000
     12       8.4344     -0.00000
     13       9.1120     -0.00000
     14       9.8731     -0.00000
     15      10.6049     -0.00000
     16      11.1353     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6107      2.00000
      2      -3.6107      2.00000
      3      -1.9352      2.00000
      4      -1.9352      2.00000
      5       1.5625      2.00000
      6       1.5625      2.00000
      7       3.5142      2.00000
      8       3.5142      2.00000
      9       3.8877      2.00000
     10       3.8877      2.00000
     11       7.8131     -0.00000
     12       7.8131     -0.00000
     13       9.7029     -0.00000
     14       9.7029     -0.00000
     15      11.0607     -0.00000
     16      11.0607     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.9477      2.00000
      2      -3.6756      2.00000
      3      -2.8446      2.00000
      4      -0.7879      2.00000
      5       2.2466      2.00000
      6       4.0530      2.00000
      7       4.2673      2.00000
      8       5.2538      2.00000
      9       5.4564      2.00000
     10       5.8358      2.02578
     11       6.7264     -0.00139
     12       7.0470     -0.00000
     13       7.6244     -0.00000
     14       8.4654     -0.00000
     15       8.6312     -0.00000
     16      10.4650     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.8406      2.00000
      2      -3.5771      2.00000
      3      -2.8023      2.00000
      4      -0.7944      2.00000
      5       2.2772      2.00000
      6       3.1592      2.00000
      7       3.9131      2.00000
      8       4.3637      2.00000
      9       5.0730      2.00000
     10       6.3520      0.05406
     11       6.9924     -0.00000
     12       7.4253     -0.00000
     13       7.9908     -0.00000
     14       9.0485     -0.00000
     15       9.2303     -0.00000
     16      10.3491     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5305      2.00000
      2      -3.3238      2.00000
      3      -2.7003      2.00000
      4      -0.9013      2.00000
      5       1.8122      2.00000
      6       2.4738      2.00000
      7       3.1353      2.00000
      8       3.8149      2.00000
      9       4.3166      2.00000
     10       5.1671      2.00000
     11       7.6655     -0.00000
     12       8.5935     -0.00000
     13       9.1191     -0.00000
     14       9.4316     -0.00000
     15       9.7614     -0.00000
     16      10.7443     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0596      2.00000
      2      -3.2023      2.00000
      3      -2.4480      2.00000
      4      -1.2829      2.00000
      5       1.2520      2.00000
      6       1.9456      2.00000
      7       2.8771      2.00000
      8       3.5329      2.00000
      9       4.0116      2.00000
     10       4.2469      2.00000
     11       7.5384     -0.00000
     12       8.4339     -0.00000
     13       9.6049     -0.00000
     14      10.3058     -0.00000
     15      10.6569     -0.00000
     16      11.1450     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5365      2.00000
      2      -3.5365      2.00000
      3      -1.8883      2.00000
      4      -1.8883      2.00000
      5       1.3596      2.00000
      6       1.3596      2.00000
      7       3.1924      2.00000
      8       3.1924      2.00000
      9       3.9104      2.00000
     10       3.9104      2.00000
     11       7.7952     -0.00000
     12       7.7952     -0.00000
     13      10.1095     -0.00000
     14      10.1095     -0.00000
     15      11.3432     -0.00000
     16      11.3432     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.1901      2.00000
      2      -3.4620      2.00000
      3      -2.7580      2.00000
      4      -0.6569      2.00000
      5       2.0883      2.00000
      6       3.9652      2.00000
      7       4.3323      2.00000
      8       4.9103      2.00000
      9       5.4034      2.00000
     10       6.5943     -0.01867
     11       6.8296     -0.00009
     12       6.9333     -0.00000
     13       7.4868     -0.00000
     14       8.7972     -0.00000
     15       8.8277     -0.00000
     16      10.0418     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -5.0791      2.00000
      2      -3.3555      2.00000
      3      -2.7398      2.00000
      4      -0.6957      2.00000
      5       2.1278      2.00000
      6       2.9420      2.00000
      7       4.1745      2.00000
      8       4.6929      2.00000
      9       5.1616      2.00000
     10       5.9821      2.06618
     11       6.8446     -0.00006
     12       7.7734     -0.00000
     13       8.4551     -0.00000
     14       8.6897     -0.00000
     15       9.1386     -0.00000
     16      10.2905     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7541      2.00000
      2      -3.0698      2.00000
      3      -2.7343      2.00000
      4      -0.8906      2.00000
      5       1.7607      2.00000
      6       2.6180      2.00000
      7       3.1672      2.00000
      8       3.7840      2.00000
      9       4.6583      2.00000
     10       5.3364      2.00000
     11       7.7117     -0.00000
     12       7.9259     -0.00000
     13       9.0384     -0.00000
     14       9.6535     -0.00000
     15       9.8849     -0.00000
     16      10.8097     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2456      2.00000
      2      -3.1037      2.00000
      3      -2.4654      2.00000
      4      -1.3108      2.00000
      5       1.3991      2.00000
      6       2.2494      2.00000
      7       2.9638      2.00000
      8       3.2929      2.00000
      9       4.2093      2.00000
     10       4.4051      2.00000
     11       7.8210     -0.00000
     12       8.5601     -0.00000
     13       9.0724     -0.00000
     14      10.2294     -0.00000
     15      10.5631     -0.00000
     16      10.9114     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6329      2.00000
      2      -3.6329      2.00000
      3      -1.8790      2.00000
      4      -1.8790      2.00000
      5       1.5855      2.00000
      6       1.5855      2.00000
      7       3.3151      2.00000
      8       3.3151      2.00000
      9       3.8719      2.00000
     10       3.8719      2.00000
     11       8.1459     -0.00000
     12       8.1459     -0.00000
     13       9.8693     -0.00000
     14       9.8693     -0.00000
     15      10.7319     -0.00000
     16      10.7319     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.5320      2.00000
      2      -3.5595      2.00000
      3      -2.1461      2.00000
      4      -0.2848      2.00000
      5       1.9975      2.00000
      6       3.5669      2.00000
      7       3.9122      2.00000
      8       5.2641      2.00000
      9       5.2979      2.00000
     10       5.8894      2.04858
     11       7.4326     -0.00000
     12       7.6938     -0.00000
     13       7.7424     -0.00000
     14       8.7207     -0.00000
     15       9.3669     -0.00000
     16      10.0236     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.4167      2.00000
      2      -3.4466      2.00000
      3      -2.1952      2.00000
      4      -0.4097      2.00000
      5       2.0691      2.00000
      6       2.7245      2.00000
      7       4.2427      2.00000
      8       4.7839      2.00000
      9       5.2583      2.00000
     10       6.0007      2.05355
     11       6.8315     -0.00009
     12       7.8394     -0.00000
     13       8.6839     -0.00000
     14       8.8110     -0.00000
     15       9.1382     -0.00000
     16      10.3288     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0756      2.00000
      2      -3.1152      2.00000
      3      -2.4513      2.00000
      4      -0.7730      2.00000
      5       1.9270      2.00000
      6       2.5613      2.00000
      7       3.4101      2.00000
      8       4.2369      2.00000
      9       5.1076      2.00000
     10       5.5204      2.00001
     11       6.9421     -0.00000
     12       8.2478     -0.00000
     13       8.6933     -0.00000
     14       9.0287     -0.00000
     15      10.1447     -0.00000
     16      10.5060     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5268      2.00000
      2      -3.0499      2.00000
      3      -2.5885      2.00000
      4      -1.2904      2.00000
      5       1.7991      2.00000
      6       2.9397      2.00000
      7       3.0311      2.00000
      8       3.5172      2.00000
      9       4.4685      2.00000
     10       4.8518      2.00000
     11       7.5335     -0.00000
     12       8.3946     -0.00000
     13       8.9152     -0.00000
     14       9.4552     -0.00000
     15       9.7885     -0.00000
     16      10.7351     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8151      2.00000
      2      -3.8151      2.00000
      3      -1.9373      2.00000
      4      -1.9373      2.00000
      5       2.1793      2.00000
      6       2.1793      2.00000
      7       3.5971      2.00000
      8       3.5971      2.00000
      9       4.1172      2.00000
     10       4.1172      2.00000
     11       8.3816     -0.00000
     12       8.3816     -0.00000
     13       8.7982     -0.00000
     14       8.7982     -0.00000
     15      10.4334     -0.00000
     16      10.4334     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.7660      2.00000
      2      -3.7507      2.00000
      3      -1.3712      2.00000
      4      -0.0711      2.00000
      5       2.2017      2.00000
      6       3.2972      2.00000
      7       3.4129      2.00000
      8       4.9848      2.00000
      9       5.0516      2.00000
     10       5.8331      2.02481
     11       7.7329     -0.00000
     12       7.9804     -0.00000
     13       8.4246     -0.00000
     14       8.6583     -0.00000
     15       9.8107     -0.00000
     16      10.1185     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.6482      2.00000
      2      -3.6355      2.00000
      3      -1.5577      2.00000
      4      -0.2358      2.00000
      5       2.2150      2.00000
      6       2.8494      2.00000
      7       3.9180      2.00000
      8       4.2775      2.00000
      9       5.6204      2.00029
     10       5.7206      2.00332
     11       7.3497     -0.00000
     12       8.0209     -0.00000
     13       8.3775     -0.00000
     14       9.2523     -0.00000
     15       9.3397     -0.00000
     16      10.3495     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2982      2.00000
      2      -3.2960      2.00000
      3      -2.1707      2.00000
      4      -0.6343      2.00000
      5       2.1599      2.00000
      6       2.7920      2.00000
      7       3.8998      2.00000
      8       4.3989      2.00000
      9       5.0169      2.00000
     10       5.6164      2.00026
     11       6.9299     -0.00000
     12       8.1593     -0.00000
     13       8.7306     -0.00000
     14       8.8020     -0.00000
     15       9.2132     -0.00000
     16      10.5022     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7278      2.00000
      2      -3.0805      2.00000
      3      -2.7254      2.00000
      4      -1.2625      2.00000
      5       2.2806      2.00000
      6       3.2202      2.00000
      7       3.6282      2.00000
      8       4.3348      2.00000
      9       4.7649      2.00000
     10       4.9898      2.00000
     11       6.7835     -0.00033
     12       7.9189     -0.00000
     13       8.5846     -0.00000
     14       8.9019     -0.00000
     15       9.0957     -0.00000
     16      10.1693     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9646      2.00000
      2      -3.9646      2.00000
      3      -2.0273      2.00000
      4      -2.0273      2.00000
      5       2.8301      2.00000
      6       2.8301      2.00000
      7       3.9221      2.00000
      8       3.9221      2.00000
      9       4.7600      2.00000
     10       4.7600      2.00000
     11       7.0799     -0.00000
     12       7.0799     -0.00000
     13       9.0848     -0.00000
     14       9.0848     -0.00000
     15       9.3287     -0.00000
     16       9.3287     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.6195      2.00000
      2      -4.3498      2.00000
      3      -0.7923      2.00000
      4       0.0452      2.00000
      5       3.0725      2.00000
      6       3.4452      2.00000
      7       3.6288      2.00000
      8       4.0787      2.00000
      9       4.5166      2.00000
     10       5.3680      2.00000
     11       7.5671     -0.00000
     12       7.8257     -0.00000
     13       8.6907     -0.00000
     14       9.6160     -0.00000
     15       9.7786     -0.00000
     16       9.8138     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5015      2.00000
      2      -4.2319      2.00000
      3      -1.1105      2.00000
      4      -0.1592      2.00000
      5       3.0063      2.00000
      6       3.3027      2.00000
      7       3.8097      2.00000
      8       4.2719      2.00000
      9       4.5108      2.00000
     10       5.5261      2.00002
     11       7.3681     -0.00000
     12       8.2696     -0.00000
     13       8.4976     -0.00000
     14       8.8355     -0.00000
     15       9.6329     -0.00000
     16       9.9806     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1506      2.00000
      2      -3.8823      2.00000
      3      -1.9049      2.00000
      4      -0.7769      2.00000
      5       3.0442      2.00000
      6       3.3969      2.00000
      7       4.1332      2.00000
      8       4.5037      2.00000
      9       4.7539      2.00000
     10       5.7853      2.01166
     11       6.6865     -0.00340
     12       7.5885     -0.00000
     13       7.8556     -0.00000
     14       8.6620     -0.00000
     15       9.2274     -0.00000
     16       9.6527     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5774      2.00000
      2      -3.3257      2.00000
      3      -2.8572      2.00000
      4      -1.6498      2.00000
      5       3.4304      2.00000
      6       3.7915      2.00000
      7       4.5548      2.00000
      8       4.6768      2.00000
      9       5.0237      2.00000
     10       5.2392      2.00000
     11       6.6347     -0.00945
     12       6.7865     -0.00030
     13       7.2071     -0.00000
     14       8.1439     -0.00000
     15       8.4982     -0.00000
     16       8.6999     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8076      2.00000
      2      -3.8076      2.00000
      3      -2.5358      2.00000
      4      -2.5358      2.00000
      5       4.0386      2.00000
      6       4.0386      2.00000
      7       4.5186      2.00000
      8       4.5186      2.00000
      9       5.0191      2.00000
     10       5.0191      2.00000
     11       6.5666     -0.02791
     12       6.5666     -0.02791
     13       7.5122     -0.00000
     14       7.5122     -0.00000
     15       8.1752     -0.00000
     16       8.1752     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5209      2.00000
      2      -4.3090      2.00000
      3      -1.2318      2.00000
      4       0.0363      2.00000
      5       2.9944      2.00000
      6       3.5640      2.00000
      7       3.8083      2.00000
      8       4.4671      2.00000
      9       4.5580      2.00000
     10       5.4428      2.00000
     11       6.9481     -0.00000
     12       8.0074     -0.00000
     13       8.8325     -0.00000
     14       8.8831     -0.00000
     15       9.4862     -0.00000
     16       9.8839     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4039      2.00000
      2      -4.1914      2.00000
      3      -1.4188      2.00000
      4      -0.1913      2.00000
      5       2.8494      2.00000
      6       3.1879      2.00000
      7       3.9260      2.00000
      8       4.4526      2.00000
      9       5.0350      2.00000
     10       5.6119      2.00023
     11       6.8837     -0.00002
     12       7.5181     -0.00000
     13       8.7000     -0.00000
     14       9.2321     -0.00000
     15       9.3505     -0.00000
     16       9.9277     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0566      2.00000
      2      -3.8427      2.00000
      3      -2.0048      2.00000
      4      -0.8038      2.00000
      5       2.5027      2.00000
      6       3.4728      2.00000
      7       3.7743      2.00000
      8       4.9509      2.00000
      9       5.1053      2.00000
     10       5.7378      2.00476
     11       6.5885     -0.02040
     12       6.9055     -0.00001
     13       8.4125     -0.00000
     14       8.7049     -0.00000
     15       8.9850     -0.00000
     16      10.2901     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4921      2.00000
      2      -3.2854      2.00000
      3      -2.8462      2.00000
      4      -1.6436      2.00000
      5       2.6716      2.00000
      6       3.8087      2.00000
      7       4.0682      2.00000
      8       4.5259      2.00000
      9       5.0588      2.00000
     10       5.4361      2.00000
     11       6.7406     -0.00099
     12       6.8673     -0.00003
     13       7.9326     -0.00000
     14       8.0371     -0.00000
     15       8.4958     -0.00000
     16       9.6792     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7414      2.00000
      2      -3.7414      2.00000
      3      -2.5111      2.00000
      4      -2.5111      2.00000
      5       3.2648      2.00000
      6       3.2648      2.00000
      7       4.5699      2.00000
      8       4.5699      2.00000
      9       4.8940      2.00000
     10       4.8940      2.00000
     11       7.0453     -0.00000
     12       7.0453     -0.00000
     13       7.6034     -0.00000
     14       7.6034     -0.00000
     15       8.8269     -0.00000
     16       8.8269     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.2598      2.00000
      2      -4.1619      2.00000
      3      -2.0073      2.00000
      4      -0.3625      2.00000
      5       3.1033      2.00000
      6       3.8717      2.00000
      7       4.2658      2.00000
      8       4.7174      2.00000
      9       5.0380      2.00000
     10       5.8013      2.01529
     11       6.2868      0.36228
     12       7.4921     -0.00000
     13       7.8590     -0.00000
     14       8.7488     -0.00000
     15       9.3549     -0.00000
     16       9.7139     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1459      2.00000
      2      -4.0457      2.00000
      3      -2.0574      2.00000
      4      -0.4950      2.00000
      5       2.8074      2.00000
      6       3.1675      2.00000
      7       4.0084      2.00000
      8       5.1340      2.00000
      9       5.4780      2.00000
     10       5.8487      2.03068
     11       6.2688      0.48297
     12       6.7935     -0.00025
     13       8.3085     -0.00000
     14       9.0726     -0.00000
     15       9.3511     -0.00000
     16       9.8893     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8095      2.00000
      2      -3.7020      2.00000
      3      -2.2991      2.00000
      4      -0.9342      2.00000
      5       2.0507      2.00000
      6       2.9849      2.00000
      7       3.8398      2.00000
      8       4.5432      2.00000
      9       5.3887      2.00000
     10       5.8504      2.03136
     11       6.4038     -0.04995
     12       7.0683     -0.00000
     13       8.4614     -0.00000
     14       9.0011     -0.00000
     15       9.6294     -0.00000
     16      10.3112     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2710      2.00000
      2      -3.1517      2.00000
      3      -2.8472      2.00000
      4      -1.6344      2.00000
      5       1.8714      2.00000
      6       3.0102      2.00000
      7       3.3536      2.00000
      8       4.4285      2.00000
      9       4.6769      2.00000
     10       5.5656      2.00006
     11       6.7782     -0.00038
     12       7.6188     -0.00000
     13       8.3611     -0.00000
     14       8.9665     -0.00000
     15       9.3233     -0.00000
     16      10.7659     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5805      2.00000
      2      -3.5805      2.00000
      3      -2.4257      2.00000
      4      -2.4257      2.00000
      5       2.3004      2.00000
      6       2.3004      2.00000
      7       3.8073      2.00000
      8       3.8073      2.00000
      9       5.0175      2.00000
     10       5.0175      2.00000
     11       7.4070     -0.00000
     12       7.4070     -0.00000
     13       8.4404     -0.00000
     14       8.4404     -0.00000
     15      10.1647     -0.00000
     16      10.1647     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8921      2.00000
      2      -4.0080      2.00000
      3      -2.6824      2.00000
      4      -0.9073      2.00000
      5       3.3856      2.00000
      6       4.3092      2.00000
      7       4.8168      2.00000
      8       4.8789      2.00000
      9       5.3721      2.00000
     10       5.7810      2.01082
     11       6.5024     -0.05605
     12       6.6007     -0.01688
     13       7.0269     -0.00000
     14       8.2469     -0.00000
     15       8.6742     -0.00000
     16       9.5228     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7834      2.00000
      2      -3.8934      2.00000
      3      -2.6656      2.00000
      4      -0.9420      2.00000
      5       3.0788      2.00000
      6       3.2037      2.00000
      7       4.3344      2.00000
      8       4.9425      2.00000
      9       5.6222      2.00031
     10       5.8543      2.03292
     11       6.1116      1.69760
     12       6.8087     -0.00016
     13       7.9624     -0.00000
     14       8.4910     -0.00000
     15       9.2840     -0.00000
     16       9.7730     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4665      2.00000
      2      -3.5565      2.00000
      3      -2.6816      2.00000
      4      -1.1400      2.00000
      5       1.9908      2.00000
      6       2.6009      2.00000
      7       3.6624      2.00000
      8       4.3481      2.00000
      9       5.0424      2.00000
     10       5.7176      2.00312
     11       6.2448      0.66355
     12       7.8561     -0.00000
     13       9.0052     -0.00000
     14       9.3800     -0.00000
     15       9.7889     -0.00000
     16      10.0778     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9760      2.00000
      2      -3.0356      2.00000
      3      -2.8868      2.00000
      4      -1.6386      2.00000
      5       1.4698      2.00000
      6       2.2601      2.00000
      7       2.7499      2.00000
      8       3.9294      2.00000
      9       4.7341      2.00000
     10       5.5505      2.00004
     11       6.8014     -0.00020
     12       8.2243     -0.00000
     13       8.8074     -0.00000
     14       9.5969     -0.00000
     15      10.4396     -0.00000
     16      10.8972     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3987      2.00000
      2      -3.3987      2.00000
      3      -2.3324      2.00000
      4      -2.3324      2.00000
      5       1.6520      2.00000
      6       1.6520      2.00000
      7       3.0679      2.00000
      8       3.0679      2.00000
      9       5.1905      2.00000
     10       5.1905      2.00000
     11       7.5159     -0.00000
     12       7.5159     -0.00000
     13       9.1737     -0.00000
     14       9.1737     -0.00000
     15      11.0611     -0.00000
     16      11.0611     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.6860      2.00000
      2      -3.9312      2.00000
      3      -2.9600      2.00000
      4      -1.1908      2.00000
      5       3.4777      2.00000
      6       4.5382      2.00000
      7       4.9865      2.00000
      8       5.2111      2.00000
      9       5.5944      2.00014
     10       5.6550      2.00072
     11       6.0716      1.89217
     12       6.6702     -0.00478
     13       7.1278     -0.00000
     14       7.6282     -0.00000
     15       8.3422     -0.00000
     16       9.1825     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.5806      2.00000
      2      -3.8192      2.00000
      3      -2.9217      2.00000
      4      -1.1921      2.00000
      5       3.0991      2.00000
      6       3.4885      2.00000
      7       4.3134      2.00000
      8       4.7628      2.00000
      9       5.5360      2.00002
     10       5.9989      2.05522
     11       6.0771      1.87013
     12       7.1776     -0.00000
     13       7.4974     -0.00000
     14       8.5901     -0.00000
     15       9.1617     -0.00000
     16       9.3445     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2763      2.00000
      2      -3.4931      2.00000
      3      -2.8571      2.00000
      4      -1.2848      2.00000
      5       2.0551      2.00000
      6       2.5200      2.00000
      7       3.3839      2.00000
      8       4.4529      2.00000
      9       4.7262      2.00000
     10       5.5860      2.00011
     11       6.4343     -0.06906
     12       8.4190     -0.00000
     13       8.7512     -0.00000
     14       9.2831     -0.00000
     15      10.0343     -0.00000
     16      10.3072     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8189      2.00000
      2      -3.0677      2.00000
      3      -2.8373      2.00000
      4      -1.6579      2.00000
      5       1.4010      2.00000
      6       1.9642      2.00000
      7       2.5310      2.00000
      8       3.5767      2.00000
      9       4.8061      2.00000
     10       5.5240      2.00002
     11       6.9488     -0.00000
     12       8.2089     -0.00000
     13       9.2886     -0.00000
     14      10.0504     -0.00000
     15      10.2725     -0.00000
     16      10.9872     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3227      2.00000
      2      -3.3227      2.00000
      3      -2.2794      2.00000
      4      -2.2794      2.00000
      5       1.4393      2.00000
      6       1.4393      2.00000
      7       2.7455      2.00000
      8       2.7455      2.00000
      9       5.2324      2.00000
     10       5.2324      2.00000
     11       7.5771     -0.00000
     12       7.5771     -0.00000
     13       9.6508     -0.00000
     14       9.6508     -0.00000
     15      10.8214     -0.00000
     16      10.8214     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.9541      2.00000
      2      -3.8786      2.00000
      3      -2.7044      2.00000
      4      -0.9916      2.00000
      5       3.2767      2.00000
      6       4.1979      2.00000
      7       4.7446      2.00000
      8       5.0612      2.00000
      9       5.5910      2.00013
     10       5.9738      2.06908
     11       6.4774     -0.06585
     12       6.8776     -0.00002
     13       6.9785     -0.00000
     14       8.0524     -0.00000
     15       8.6049     -0.00000
     16       9.1088     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.8439      2.00000
      2      -3.7667      2.00000
      3      -2.6843      2.00000
      4      -1.0243      2.00000
      5       2.8234      2.00000
      6       3.5125      2.00000
      7       4.1983      2.00000
      8       4.9668      2.00000
      9       5.6444      2.00055
     10       5.9233      2.06327
     11       6.2749      0.44068
     12       6.9302     -0.00000
     13       8.1381     -0.00000
     14       8.3159     -0.00000
     15       8.9770     -0.00000
     16       9.5820     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5216      2.00000
      2      -3.4391      2.00000
      3      -2.6922      2.00000
      4      -1.2119      2.00000
      5       1.9420      2.00000
      6       2.7343      2.00000
      7       3.6193      2.00000
      8       4.1771      2.00000
      9       4.9797      2.00000
     10       5.7227      2.00348
     11       6.6461     -0.00765
     12       7.8405     -0.00000
     13       8.7530     -0.00000
     14       9.3350     -0.00000
     15       9.6060     -0.00000
     16      10.4943     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0194      2.00000
      2      -2.9333      2.00000
      3      -2.9047      2.00000
      4      -1.6671      2.00000
      5       1.5108      2.00000
      6       2.2867      2.00000
      7       2.6776      2.00000
      8       3.8001      2.00000
      9       4.6245      2.00000
     10       5.5679      2.00007
     11       7.1068     -0.00000
     12       7.9707     -0.00000
     13       9.2173     -0.00000
     14       9.7820     -0.00000
     15      10.3912     -0.00000
     16      10.6180     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4216      2.00000
      2      -3.4216      2.00000
      3      -2.2919      2.00000
      4      -2.2919      2.00000
      5       1.6844      2.00000
      6       1.6844      2.00000
      7       2.9574      2.00000
      8       2.9574      2.00000
      9       5.1342      2.00000
     10       5.1342      2.00000
     11       7.5898     -0.00000
     12       7.5898     -0.00000
     13       9.7633     -0.00000
     14       9.7633     -0.00000
     15      10.4059     -0.00000
     16      10.4059     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.3075      2.00000
      2      -4.0628      2.00000
      3      -2.0001      2.00000
      4      -0.4863      2.00000
      5       3.0445      2.00000
      6       3.7953      2.00000
      7       4.0922      2.00000
      8       4.8517      2.00000
      9       5.3858      2.00000
     10       5.7085      2.00255
     11       6.8030     -0.00019
     12       7.6804     -0.00000
     13       7.8143     -0.00000
     14       8.2928     -0.00000
     15       9.2701     -0.00000
     16       9.3641     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.1928      2.00000
      2      -3.9486      2.00000
      3      -2.0451      2.00000
      4      -0.6139      2.00000
      5       2.6542      2.00000
      6       3.3658      2.00000
      7       3.9746      2.00000
      8       4.8368      2.00000
      9       5.7368      2.00466
     10       5.7903      2.01271
     11       6.7617     -0.00058
     12       6.9423     -0.00000
     13       8.3075     -0.00000
     14       8.7550     -0.00000
     15       9.0508     -0.00000
     16       9.7604     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8535      2.00000
      2      -3.6121      2.00000
      3      -2.2811      2.00000
      4      -1.0240      2.00000
      5       2.0704      2.00000
      6       2.9717      2.00000
      7       3.8676      2.00000
      8       4.4134      2.00000
      9       5.3168      2.00000
     10       5.7091      2.00259
     11       6.6190     -0.01247
     12       7.5164     -0.00000
     13       8.4964     -0.00000
     14       8.5872     -0.00000
     15       9.9786     -0.00000
     16      10.0758     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3087      2.00000
      2      -3.0898      2.00000
      3      -2.8326      2.00000
      4      -1.6518      2.00000
      5       1.9278      2.00000
      6       2.9512      2.00000
      7       3.3238      2.00000
      8       4.2264      2.00000
      9       4.6328      2.00000
     10       5.5485      2.00004
     11       6.8078     -0.00017
     12       7.8431     -0.00000
     13       8.3359     -0.00000
     14       9.2861     -0.00000
     15       9.4752     -0.00000
     16      10.5238     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6062      2.00000
      2      -3.6062      2.00000
      3      -2.3783      2.00000
      4      -2.3783      2.00000
      5       2.3429      2.00000
      6       2.3429      2.00000
      7       3.6201      2.00000
      8       3.6201      2.00000
      9       5.0003      2.00000
     10       5.0003      2.00000
     11       7.3838     -0.00000
     12       7.3838     -0.00000
     13       8.7592     -0.00000
     14       8.7592     -0.00000
     15      10.1941     -0.00000
     16      10.1941     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.5451      2.00000
      2      -4.2592      2.00000
      3      -1.2112      2.00000
      4      -0.0605      2.00000
      5       2.9697      2.00000
      6       3.5265      2.00000
      7       3.6778      2.00000
      8       4.6246      2.00000
      9       4.6364      2.00000
     10       5.4613      2.00000
     11       7.4241     -0.00000
     12       8.0547     -0.00000
     13       8.4142     -0.00000
     14       8.8223     -0.00000
     15       9.5538     -0.00000
     16       9.8811     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.4278      2.00000
      2      -4.1425      2.00000
      3      -1.3942      2.00000
      4      -0.2864      2.00000
      5       2.7699      2.00000
      6       3.4190      2.00000
      7       3.8926      2.00000
      8       4.0640      2.00000
      9       5.3039      2.00000
     10       5.6508      2.00065
     11       7.1890     -0.00000
     12       7.6997     -0.00000
     13       8.2846     -0.00000
     14       9.3026     -0.00000
     15       9.4228     -0.00000
     16       9.6957     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0793      2.00000
      2      -3.7971      2.00000
      3      -1.9878      2.00000
      4      -0.8595      2.00000
      5       2.5112      2.00000
      6       3.5624      2.00000
      7       3.7988      2.00000
      8       4.4617      2.00000
      9       5.2698      2.00000
     10       5.6943      2.00186
     11       6.8582     -0.00004
     12       7.1094     -0.00000
     13       8.3202     -0.00000
     14       8.7017     -0.00000
     15       8.9591     -0.00000
     16      10.2435     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5122      2.00000
      2      -3.2526      2.00000
      3      -2.8403      2.00000
      4      -1.6458      2.00000
      5       2.6727      2.00000
      6       3.8377      2.00000
      7       4.2124      2.00000
      8       4.3011      2.00000
      9       4.8448      2.00000
     10       5.4578      2.00000
     11       6.4380     -0.06990
     12       7.3645     -0.00000
     13       7.7720     -0.00000
     14       8.2974     -0.00000
     15       8.5044     -0.00000
     16       9.7793     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7567      2.00000
      2      -3.7567      2.00000
      3      -2.4822      2.00000
      4      -2.4822      2.00000
      5       3.2754      2.00000
      6       3.2754      2.00000
      7       4.4474      2.00000
      8       4.4474      2.00000
      9       4.9277      2.00000
     10       4.9277      2.00000
     11       6.7267     -0.00138
     12       6.7267     -0.00138
     13       8.0097     -0.00000
     14       8.0097     -0.00000
     15       8.9057     -0.00000
     16       8.9057     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.881 -67.497   0.034  -0.015  -0.000   0.055  -0.025  -0.000
-67.497 116.663  -0.056   0.025   0.000  -0.091   0.041   0.000
  0.034  -0.056   9.204   0.002  -0.000  14.659   0.002  -0.000
 -0.015   0.025   0.002   9.207  -0.000   0.002  14.662  -0.000
 -0.000   0.000  -0.000  -0.000   9.206  -0.000  -0.000  14.661
  0.055  -0.091  14.659   0.002  -0.000  23.354   0.004  -0.000
 -0.025   0.041   0.002  14.662  -0.000   0.004  23.360  -0.000
 -0.000   0.000  -0.000  -0.000  14.661  -0.000  -0.000  23.358
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.003  -0.004  -0.002   0.005   0.000  -0.004   0.008   0.000
  0.002  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.004
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.971   0.008  -0.114   0.052  -0.000   0.019  -0.010   0.000   0.000   0.002  -0.004   0.000   0.003
  0.008   0.006   0.053  -0.024   0.000  -0.014   0.006   0.000   0.000   0.001   0.000   0.000   0.000
 -0.114   0.053   2.679  -0.002   0.000  -0.662  -0.022   0.000   0.000   0.004  -0.049   0.000  -0.012
  0.052  -0.024  -0.002   2.483   0.000  -0.022  -0.619   0.000   0.000   0.049  -0.095   0.000   0.004
  0.000   0.000   0.000  -0.000   2.714   0.000   0.000  -0.699   0.125   0.000   0.000   0.014  -0.000
  0.019  -0.014  -0.662  -0.022   0.000   0.194   0.011   0.000   0.000  -0.000   0.011   0.000   0.003
 -0.010   0.006  -0.022  -0.619  -0.000   0.011   0.182   0.000   0.000  -0.013   0.023   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.699   0.000   0.000   0.209  -0.031   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.125   0.000  -0.000  -0.031   0.018   0.000  -0.000   0.003   0.000
  0.002   0.001   0.004   0.049   0.000  -0.000  -0.013   0.000   0.000   0.008  -0.002   0.000   0.000
 -0.004   0.000  -0.049  -0.095   0.000   0.011   0.023   0.000   0.000  -0.002   0.018  -0.000  -0.001
  0.000   0.000  -0.000   0.000   0.014   0.000   0.000  -0.002   0.003   0.000   0.000   0.007   0.000
  0.003   0.000  -0.012   0.004  -0.000   0.003  -0.000   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.38374    -7.38374    -7.38374
  Ewald    -190.78595  -216.30998  -222.27771    -0.00000    -0.13100     0.00000
  Hartree    20.20949    10.43800     3.97276    -0.00000    -1.21439    -0.00000
  E(xc)     -79.95530   -80.00331   -79.86183     0.00000    -0.04239     0.00000
  Local    -137.40854  -104.36104   -91.76789     0.00000     1.04364    -0.00000
  n-local   331.76979   331.94654   331.00153     0.19217     0.58238    -0.55551
  augment   -68.57687   -68.90459   -68.72867     0.00000    -0.09269     0.00000
  Kinetic   132.21693   134.64162   135.22487     0.71750    -0.07303    -0.14605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08582     0.06350     0.17932     0.00000     0.07252     0.00000
  in kB       1.06463     0.78774     2.22465     0.00000     0.89964     0.00000
  external pressure =        1.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      129.15
      direct lattice vectors                 reciprocal lattice vectors
     4.312054505  0.000000000  0.000000000     0.231908015  0.000000000  0.000000000
     0.000000000  4.633605811 -0.655800011     0.000000000  0.213924835 -0.013352611
     0.000000000  0.399917439  6.407156711     0.000000000  0.021896126  0.154708774

  length of vectors
     4.312054505  4.679783805  6.419625463     0.231908015  0.214341147  0.156250584


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.359E-13 0.975E+01 -.189E+02   0.330E-14 -.145E+02 0.211E+02   -.139E-16 0.469E+01 -.206E+01   -.508E-15 -.208E-02 0.421E-02
   -.265E-13 -.122E+02 -.230E+02   -.142E-14 0.165E+02 0.265E+02   -.217E-18 -.419E+01 -.361E+01   -.165E-15 0.309E-02 0.425E-02
   -.491E-13 0.122E+02 0.230E+02   -.372E-14 -.165E+02 -.265E+02   0.217E-18 0.419E+01 0.361E+01   0.408E-15 -.309E-02 -.425E-02
   -.199E-13 -.975E+01 0.189E+02   0.287E-14 0.145E+02 -.211E+02   0.139E-16 -.469E+01 0.206E+01   0.180E-15 0.208E-02 -.421E-02
 -----------------------------------------------------------------------------------------------
   -.131E-12 0.886E-06 0.194E-04   0.103E-14 -.178E-14 -.355E-14   0.000E+00 -.888E-15 0.000E+00   -.847E-16 0.262E-08 0.117E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23404      3.57933      3.81417         0.000000     -0.029939      0.088881
      1.07801      0.88293      4.86913         0.000000      0.076549     -0.037869
      3.23404      4.15060      0.88223         0.000000     -0.076549      0.037869
      1.07801      1.45419      1.93719         0.000000      0.029939     -0.088881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.17632218 eV

  energy  without entropy=      -16.17932266  energy(sigma->0) =      -16.17732234
 
 d Force = 0.6921703E-02[ 0.672E-02, 0.713E-02]  d Energy = 0.5719844E-02 0.120E-02
 d Force = 0.1746088E+01[ 0.171E+01, 0.179E+01]  d Ewald  = 0.3885406E+01-0.214E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0167: real time    0.0169
     LOOP+:  cpu time    4.6223: real time    4.6745


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8380: real time    0.8394
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8530: real time    0.8630

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1237127E-01  (-0.3206633E+00)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1918413 magnetization 

 Broyden mixing:
  rms(total) = 0.53176E-01    rms(broyden)= 0.53171E-01
  rms(prec ) = 0.10812E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -32.10366977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.91985114
  PAW double counting   =      1137.41462682     -921.78922337
  entropy T*S    EENTRO =         0.00246359
  eigenvalues    EBANDS =        28.86257928
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18869733 eV

  energy without entropy =      -16.19116093  energy(sigma->0) =      -16.18951853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9794: real time    0.9805
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    1.0036

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) :-0.6054855E-03  (-0.1292849E-01)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1896531 magnetization 

 Broyden mixing:
  rms(total) = 0.34423E-01    rms(broyden)= 0.34422E-01
  rms(prec ) = 0.66040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0801
  1.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -31.57792682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88318193
  PAW double counting   =      1131.27891082     -915.64591415
  entropy T*S    EENTRO =         0.00260107
  eigenvalues    EBANDS =        28.29183092
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18930282 eV

  energy without entropy =      -16.19190389  energy(sigma->0) =      -16.19016984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8832: real time    0.8845
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8969: real time    0.9073

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.5650447E-02  (-0.9614762E-03)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1999367 magnetization 

 Broyden mixing:
  rms(total) = 0.10048E-01    rms(broyden)= 0.10048E-01
  rms(prec ) = 0.18774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5670
  0.9589  2.1752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -31.07981681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.83243469
  PAW double counting   =      1145.20226058     -929.56272992
  entropy T*S    EENTRO =         0.00278090
  eigenvalues    EBANDS =        27.74191030
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18365237 eV

  energy without entropy =      -16.18643327  energy(sigma->0) =      -16.18457934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0112
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.9849: real time    0.9861
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0100

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) : 0.4077949E-03  (-0.1228560E-03)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.2039004 magnetization 

 Broyden mixing:
  rms(total) = 0.68266E-02    rms(broyden)= 0.68266E-02
  rms(prec ) = 0.79655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6406
  2.2902  1.3158  1.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -30.93727398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.81283105
  PAW double counting   =      1147.39424891     -931.75940997
  entropy T*S    EENTRO =         0.00279600
  eigenvalues    EBANDS =        27.58484824
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18324458 eV

  energy without entropy =      -16.18604058  energy(sigma->0) =      -16.18417658


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8879: real time    0.8893
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9019: real time    0.9131

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.2060683E-04  (-0.5663430E-05)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.2044184 magnetization 

 Broyden mixing:
  rms(total) = 0.35926E-02    rms(broyden)= 0.35926E-02
  rms(prec ) = 0.38394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7039
  2.6439  2.0406  0.9977  1.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -30.91994760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.80844857
  PAW double counting   =      1142.59758551     -926.96874640
  entropy T*S    EENTRO =         0.00279229
  eigenvalues    EBANDS =        27.56916353
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18322397 eV

  energy without entropy =      -16.18601626  energy(sigma->0) =      -16.18415474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6284: real time    0.6294
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6330: real time    0.6427

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1785491E-05  (-0.1333439E-05)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.2044184 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.53101422
  Ewald energy   TEWEN  =      -636.92739206
  -Hartree energ DENC   =       -30.92101132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.80745271
  PAW double counting   =      1138.18533609     -922.56099386
  entropy T*S    EENTRO =         0.00279028
  eigenvalues    EBANDS =        27.57373207
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18322219 eV

  energy without entropy =      -16.18601246  energy(sigma->0) =      -16.18415228


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4090       2 -86.4257       3 -86.4257       4 -86.4090
 
 
 
 E-fermi :   6.3899     XC(G=0):  -9.3277     alpha+bet :-11.3089


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7693      2.00000
      2      -3.3226      2.00000
      3      -0.7960      2.00000
      4      -0.0539      2.00000
      5       2.3609      2.00000
      6       3.2843      2.00000
      7       3.6141      2.00000
      8       4.6290      2.00000
      9       5.3748      2.00000
     10       5.6374      2.00000
     11       8.2201     -0.00000
     12       8.4335     -0.00000
     13       9.5726     -0.00000
     14       9.7987     -0.00000
     15       9.8004     -0.00000
     16      10.2193     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6506      2.00000
      2      -3.2064      2.00000
      3      -1.1471      2.00000
      4      -0.0567      2.00000
      5       2.2360      2.00000
      6       3.3038      2.00000
      7       3.5766      2.00000
      8       4.7283      2.00000
      9       5.3720      2.00000
     10       5.5127      2.00000
     11       8.2510     -0.00000
     12       8.6393     -0.00000
     13       9.1742     -0.00000
     14       9.5539     -0.00000
     15       9.8271     -0.00000
     16      10.5039     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2970      2.00000
      2      -2.8629      2.00000
      3      -1.9922      2.00000
      4      -0.2201      2.00000
      5       1.9829      2.00000
      6       3.5135      2.00000
      7       3.7517      2.00000
      8       4.3960      2.00000
      9       5.4602      2.00000
     10       5.5260      2.00000
     11       7.7513     -0.00000
     12       7.8122     -0.00000
     13       9.3391     -0.00000
     14       9.7127     -0.00000
     15       9.8462     -0.00000
     16      10.3196     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7182      2.00000
      2      -2.9975      2.00000
      3      -2.3002      2.00000
      4      -0.7928      2.00000
      5       2.1217      2.00000
      6       3.5093      2.00000
      7       4.0462      2.00000
      8       4.2310      2.00000
      9       5.4046      2.00000
     10       5.5606      2.00000
     11       7.0976     -0.00001
     12       7.1858     -0.00000
     13       9.0452     -0.00000
     14       9.2375     -0.00000
     15       9.9471     -0.00000
     16      10.0145     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9359      2.00000
      2      -3.9359      2.00000
      3      -1.5761      2.00000
      4      -1.5761      2.00000
      5       2.7079      2.00000
      6       2.7079      2.00000
      7       4.5784      2.00000
      8       4.5784      2.00000
      9       5.1469      2.00000
     10       5.1469      2.00000
     11       7.0706     -0.00002
     12       7.0706     -0.00002
     13       8.7514     -0.00000
     14       8.7514     -0.00000
     15      10.0924     -0.00000
     16      10.0924     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6808      2.00000
      2      -3.2621      2.00000
      3      -1.2358      2.00000
      4       0.0909      2.00000
      5       2.1348      2.00000
      6       3.3887      2.00000
      7       3.6994      2.00000
      8       4.9302      2.00000
      9       5.4449      2.00000
     10       5.5574      2.00000
     11       8.2035     -0.00000
     12       8.5280     -0.00000
     13       8.8938     -0.00000
     14       9.7319     -0.00000
     15       9.9109     -0.00000
     16      10.0881     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5629      2.00000
      2      -3.1465      2.00000
      3      -1.4394      2.00000
      4       0.0082      2.00000
      5       2.0640      2.00000
      6       2.9589      2.00000
      7       4.2107      2.00000
      8       4.5335      2.00000
      9       5.2278      2.00000
     10       5.9918      2.01649
     11       7.5228     -0.00000
     12       8.6065     -0.00000
     13       9.2680     -0.00000
     14       9.5753     -0.00000
     15       9.9050     -0.00000
     16      10.5498     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2124      2.00000
      2      -2.8047      2.00000
      3      -2.0772      2.00000
      4      -0.2459      2.00000
      5       2.0151      2.00000
      6       2.6850      2.00000
      7       4.1199      2.00000
      8       4.8046      2.00000
      9       4.8666      2.00000
     10       5.7206      2.00002
     11       7.1836     -0.00000
     12       8.5271     -0.00000
     13       9.0896     -0.00000
     14       9.4461     -0.00000
     15      10.0187     -0.00000
     16      10.8203     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6408      2.00000
      2      -2.9757      2.00000
      3      -2.2528      2.00000
      4      -0.7953      2.00000
      5       2.1742      2.00000
      6       2.9490      2.00000
      7       3.5134      2.00000
      8       4.5314      2.00000
      9       4.9472      2.00000
     10       5.4671      2.00000
     11       7.1693     -0.00000
     12       8.0962     -0.00000
     13       8.8605     -0.00000
     14       9.2808     -0.00000
     15       9.9463     -0.00000
     16      10.5667     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8750      2.00000
      2      -3.8750      2.00000
      3      -1.5435      2.00000
      4      -1.5435      2.00000
      5       2.7073      2.00000
      6       2.7073      2.00000
      7       3.6646      2.00000
      8       3.6646      2.00000
      9       5.3696      2.00000
     10       5.3696      2.00000
     11       7.3741     -0.00000
     12       7.3741     -0.00000
     13       9.2785     -0.00000
     14       9.2785     -0.00000
     15       9.9404     -0.00000
     16       9.9404     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4268      2.00000
      2      -3.1228      2.00000
      3      -1.9981      2.00000
      4       0.1100      2.00000
      5       1.7600      2.00000
      6       3.6885      2.00000
      7       4.1884      2.00000
      8       4.5262      2.00000
      9       5.6143      2.00000
     10       6.2286      1.98344
     11       7.6602     -0.00000
     12       7.8933     -0.00000
     13       8.6859     -0.00000
     14       9.6452     -0.00000
     15       9.6590     -0.00000
     16      10.5160     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3115      2.00000
      2      -3.0097      2.00000
      3      -2.0562      2.00000
      4       0.0090      2.00000
      5       1.8439      2.00000
      6       2.8045      2.00000
      7       4.2549      2.00000
      8       4.9231      2.00000
      9       5.1744      2.00000
     10       6.1401      2.07074
     11       7.0881     -0.00001
     12       8.5522     -0.00000
     13       8.9741     -0.00000
     14       9.3052     -0.00000
     15       9.9968     -0.00000
     16      10.7453     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9709      2.00000
      2      -2.6828      2.00000
      3      -2.3266      2.00000
      4      -0.3096      2.00000
      5       2.0837      2.00000
      6       2.1505      2.00000
      7       3.6634      2.00000
      8       4.4913      2.00000
      9       4.6431      2.00000
     10       6.0223      2.02602
     11       7.3254     -0.00000
     12       8.0665     -0.00000
     13       9.2562     -0.00000
     14       9.9858     -0.00000
     15      10.3959     -0.00000
     16      11.0504     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4231      2.00000
      2      -2.9518      2.00000
      3      -2.1325      2.00000
      4      -0.8109      2.00000
      5       1.9505      2.00000
      6       2.5212      2.00000
      7       3.1323      2.00000
      8       3.7454      2.00000
      9       4.2508      2.00000
     10       5.4350      2.00000
     11       7.8290     -0.00000
     12       8.1511     -0.00000
     13       9.2358     -0.00000
     14      10.0194     -0.00000
     15      10.3243     -0.00000
     16      11.2457     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7136      2.00000
      2      -3.7136      2.00000
      3      -1.4705      2.00000
      4      -1.4705      2.00000
      5       2.3242      2.00000
      6       2.3242      2.00000
      7       3.1552      2.00000
      8       3.1552      2.00000
      9       4.6428      2.00000
     10       4.6428      2.00000
     11       8.3221     -0.00000
     12       8.3221     -0.00000
     13       9.1841     -0.00000
     14       9.1841     -0.00000
     15      11.0250     -0.00000
     16      11.0250     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -5.0645      2.00000
      2      -3.1813      2.00000
      3      -2.4704      2.00000
      4      -0.1662      2.00000
      5       1.7597      2.00000
      6       3.8446      2.00000
      7       4.1185      2.00000
      8       4.9188      2.00000
      9       5.7066      2.00002
     10       6.7259     -0.03886
     11       7.1284     -0.00000
     12       7.1301     -0.00000
     13       8.6326     -0.00000
     14       9.1965     -0.00000
     15       9.4597     -0.00000
     16      11.0275     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9540      2.00000
      2      -3.0923      2.00000
      3      -2.4379      2.00000
      4      -0.2037      2.00000
      5       1.8641      2.00000
      6       3.0007      2.00000
      7       3.8195      2.00000
      8       4.7175      2.00000
      9       5.3732      2.00000
     10       6.2875      1.75348
     11       7.2117     -0.00000
     12       8.3960     -0.00000
     13       8.6033     -0.00000
     14       9.1022     -0.00000
     15      10.0422     -0.00000
     16      10.9544     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2      -2.9085      2.00000
      3      -2.3404      2.00000
      4      -0.3948      2.00000
      5       1.9566      2.00000
      6       2.1880      2.00000
      7       3.3618      2.00000
      8       3.9249      2.00000
      9       4.2574      2.00000
     10       5.8527      2.00097
     11       7.8904     -0.00000
     12       8.1574     -0.00000
     13       9.3823     -0.00000
     14      10.2264     -0.00000
     15      10.4008     -0.00000
     16      11.2226     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1270      2.00000
      2      -3.0180      2.00000
      3      -2.0009      2.00000
      4      -0.8224      2.00000
      5       1.5260      2.00000
      6       2.3704      2.00000
      7       2.7823      2.00000
      8       3.4317      2.00000
      9       3.9410      2.00000
     10       4.7681      2.00000
     11       7.5937     -0.00000
     12       8.5277     -0.00000
     13       9.5595     -0.00000
     14      11.1200     -0.00000
     15      11.2517     -0.00000
     16      11.5917     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5247      2.00000
      2      -3.5247      2.00000
      3      -1.4158      2.00000
      4      -1.4158      2.00000
      5       1.7273      2.00000
      6       1.7273      2.00000
      7       3.2314      2.00000
      8       3.2314      2.00000
      9       3.9896      2.00000
     10       3.9896      2.00000
     11       7.8551     -0.00000
     12       7.8551     -0.00000
     13      10.5920     -0.00000
     14      10.5920     -0.00000
     15      11.6603     -0.00000
     16      11.6603     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8345      2.00000
      2      -3.4309      2.00000
      3      -2.4714      2.00000
      4      -0.3532      2.00000
      5       1.8797      2.00000
      6       3.5231      2.00000
      7       4.3976      2.00000
      8       5.5783      2.00000
      9       5.6080      2.00000
     10       5.9698      2.01139
     11       6.9115     -0.00141
     12       7.7348     -0.00000
     13       8.2986     -0.00000
     14       8.9560     -0.00000
     15       9.3647     -0.00000
     16      11.2070     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7277      2.00000
      2      -3.3493      2.00000
      3      -2.4133      2.00000
      4      -0.3561      2.00000
      5       1.9666      2.00000
      6       3.2067      2.00000
      7       3.5864      2.00000
      8       4.3695      2.00000
      9       5.4312      2.00000
     10       6.6872     -0.05649
     11       7.2124     -0.00000
     12       7.8551     -0.00000
     13       8.6428     -0.00000
     14       9.3210     -0.00000
     15      10.0011     -0.00000
     16      10.8332     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4184      2.00000
      2      -3.1609      2.00000
      3      -2.2515      2.00000
      4      -0.4507      2.00000
      5       1.9999      2.00000
      6       2.1958      2.00000
      7       3.1871      2.00000
      8       3.6786      2.00000
      9       4.2395      2.00000
     10       5.5589      2.00000
     11       7.9456     -0.00000
     12       9.0280     -0.00000
     13       9.0783     -0.00000
     14       9.6750     -0.00000
     15      10.7125     -0.00000
     16      11.4295     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      2.00000
      2      -3.1099      2.00000
      3      -1.9414      2.00000
      4      -0.8156      2.00000
      5       1.3936      2.00000
      6       2.0979      2.00000
      7       2.7761      2.00000
      8       3.6458      2.00000
      9       3.6602      2.00000
     10       4.4384      2.00000
     11       7.4922     -0.00000
     12       8.2648     -0.00000
     13      10.6027     -0.00000
     14      10.9429     -0.00000
     15      11.4093     -0.00000
     16      11.8794      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4352      2.00000
      2      -3.4352      2.00000
      3      -1.4042      2.00000
      4      -1.4042      2.00000
      5       1.5110      2.00000
      6       1.5110      2.00000
      7       3.2725      2.00000
      8       3.2725      2.00000
      9       3.7624      2.00000
     10       3.7624      2.00000
     11       7.6115     -0.00000
     12       7.6115     -0.00000
     13      11.4526     -0.00000
     14      11.4526     -0.00000
     15      11.7291     -0.00000
     16      11.7291     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.6584      2.00000
      2      -3.6728      2.00000
      3      -0.7094      2.00000
      4       0.1833      2.00000
      5       2.5772      2.00000
      6       3.3963      2.00000
      7       3.4534      2.00000
      8       4.5842      2.00000
      9       5.1180      2.00000
     10       6.1625      2.06827
     11       7.9791     -0.00000
     12       8.1003     -0.00000
     13       8.8748     -0.00000
     14       9.7593     -0.00000
     15       9.8681     -0.00000
     16      10.4117     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5397      2.00000
      2      -3.5558      2.00000
      3      -1.0540      2.00000
      4       0.0953      2.00000
      5       2.4618      2.00000
      6       3.3455      2.00000
      7       3.5678      2.00000
      8       4.7195      2.00000
      9       5.1826      2.00000
     10       5.9414      2.00676
     11       8.1134     -0.00000
     12       8.3748     -0.00000
     13       8.6892     -0.00000
     14       9.1978     -0.00000
     15       9.8467     -0.00000
     16      10.4842     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1864      2.00000
      2      -3.2093      2.00000
      3      -1.8904      2.00000
      4      -0.3015      2.00000
      5       2.3576      2.00000
      6       3.5020      2.00000
      7       3.8765      2.00000
      8       4.8594      2.00000
      9       5.3128      2.00000
     10       5.5065      2.00000
     11       7.7844     -0.00000
     12       7.8210     -0.00000
     13       8.4063     -0.00000
     14       9.2104     -0.00000
     15       9.7681     -0.00000
     16      10.3910     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6085      2.00000
      2      -2.9025      2.00000
      3      -2.6275      2.00000
      4      -1.0508      2.00000
      5       2.6436      2.00000
      6       3.8174      2.00000
      7       4.2603      2.00000
      8       4.5243      2.00000
      9       5.1531      2.00000
     10       5.6357      2.00000
     11       6.9911     -0.00018
     12       7.1300     -0.00000
     13       8.5213     -0.00000
     14       8.9090     -0.00000
     15       9.1607     -0.00000
     16       9.9661     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.8280      2.00000
      2      -3.8280      2.00000
      3      -1.8944      2.00000
      4      -1.8944      2.00000
      5       3.2689      2.00000
      6       3.2689      2.00000
      7       4.6414      2.00000
      8       4.6414      2.00000
      9       5.2059      2.00000
     10       5.2059      2.00000
     11       6.9037     -0.00169
     12       6.9037     -0.00169
     13       8.4136     -0.00000
     14       8.4136     -0.00000
     15       9.4934     -0.00000
     16       9.4934     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5542      2.00000
      2      -3.6534      2.00000
      3      -1.1642      2.00000
      4       0.3389      2.00000
      5       2.4093      2.00000
      6       3.5216      2.00000
      7       3.7263      2.00000
      8       4.8125      2.00000
      9       5.1426      2.00000
     10       5.8134      2.00035
     11       7.8073     -0.00000
     12       8.1412     -0.00000
     13       9.0075     -0.00000
     14       9.2062     -0.00000
     15      10.0079     -0.00000
     16      10.0538     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4365      2.00000
      2      -3.5364      2.00000
      3      -1.3664      2.00000
      4       0.1829      2.00000
      5       2.3895      2.00000
      6       2.9298      2.00000
      7       4.3781      2.00000
      8       4.4709      2.00000
      9       5.4504      2.00000
     10       5.7846      2.00016
     11       7.5864     -0.00000
     12       7.9067     -0.00000
     13       9.0672     -0.00000
     14       9.3438     -0.00000
     15       9.6612     -0.00000
     16      10.5777     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0870      2.00000
      2      -3.1895      2.00000
      3      -1.9868      2.00000
      4      -0.2930      2.00000
      5       2.4789      2.00000
      6       2.5988      2.00000
      7       4.4077      2.00000
      8       4.9011      2.00000
      9       5.2521      2.00000
     10       5.5225      2.00000
     11       7.0739     -0.00001
     12       8.1191     -0.00000
     13       8.7481     -0.00000
     14       8.9708     -0.00000
     15       9.7461     -0.00000
     16      10.8918     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5177      2.00000
      2      -2.8702      2.00000
      3      -2.6219      2.00000
      4      -1.0472      2.00000
      5       2.6689      2.00000
      6       2.9449      2.00000
      7       4.2331      2.00000
      8       4.5043      2.00000
      9       4.9261      2.00000
     10       5.6369      2.00000
     11       7.0934     -0.00001
     12       8.0467     -0.00000
     13       8.3201     -0.00000
     14       8.8641     -0.00000
     15       9.3970     -0.00000
     16      10.2356     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.7568      2.00000
      2      -3.7568      2.00000
      3      -1.8836      2.00000
      4      -1.8836      2.00000
      5       3.1682      2.00000
      6       3.1682      2.00000
      7       3.8279      2.00000
      8       3.8279      2.00000
      9       5.4398      2.00000
     10       5.4398      2.00000
     11       7.3764     -0.00000
     12       7.3764     -0.00000
     13       8.7624     -0.00000
     14       8.7624     -0.00000
     15       9.4715     -0.00000
     16       9.4715     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2853      2.00000
      2      -3.5283      2.00000
      3      -1.9383      2.00000
      4       0.1600      2.00000
      5       2.2473      2.00000
      6       3.8412      2.00000
      7       4.2227      2.00000
      8       4.9193      2.00000
      9       5.2877      2.00000
     10       5.8839      2.00202
     11       7.6287     -0.00000
     12       7.8737     -0.00000
     13       7.9629     -0.00000
     14       9.3204     -0.00000
     15       9.7331     -0.00000
     16      10.4253     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1706      2.00000
      2      -3.4128      2.00000
      3      -1.9950      2.00000
      4       0.0292      2.00000
      5       2.3541      2.00000
      6       2.8517      2.00000
      7       4.3124      2.00000
      8       4.9003      2.00000
      9       5.4503      2.00000
     10       6.0072      2.02091
     11       6.9668     -0.00035
     12       7.8778     -0.00000
     13       8.8600     -0.00000
     14       9.2446     -0.00000
     15       9.6221     -0.00000
     16      10.7221     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8320      2.00000
      2      -3.0718      2.00000
      3      -2.2589      2.00000
      4      -0.3877      2.00000
      5       2.0845      2.00000
      6       2.6650      2.00000
      7       3.7394      2.00000
      8       4.5887      2.00000
      9       4.8288      2.00000
     10       6.1565      2.06980
     11       7.3006     -0.00000
     12       7.8092     -0.00000
     13       8.9781     -0.00000
     14       9.1448     -0.00000
     15      10.3453     -0.00000
     16      10.8414     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2887      2.00000
      2      -2.8477      2.00000
      3      -2.5140      2.00000
      4      -1.0441      2.00000
      5       1.9207      2.00000
      6       2.9569      2.00000
      7       3.5041      2.00000
      8       3.9145      2.00000
      9       4.4451      2.00000
     10       5.4387      2.00000
     11       7.7855     -0.00000
     12       8.1521     -0.00000
     13       8.9003     -0.00000
     14       9.6695     -0.00000
     15       9.8983     -0.00000
     16      10.6940     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5887      2.00000
      2      -3.5887      2.00000
      3      -1.8092      2.00000
      4      -1.8092      2.00000
      5       2.3503      2.00000
      6       2.3503      2.00000
      7       3.8166      2.00000
      8       3.8166      2.00000
      9       4.5648      2.00000
     10       4.5648      2.00000
     11       8.2204     -0.00000
     12       8.2204     -0.00000
     13       9.1611     -0.00000
     14       9.1611     -0.00000
     15      10.3311     -0.00000
     16      10.3311     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9153      2.00000
      2      -3.4412      2.00000
      3      -2.5369      2.00000
      4      -0.3426      2.00000
      5       2.4122      2.00000
      6       4.2049      2.00000
      7       4.2818      2.00000
      8       5.1356      2.00000
      9       5.4293      2.00000
     10       6.5944     -0.05459
     11       6.7364     -0.03433
     12       7.1528     -0.00000
     13       8.0729     -0.00000
     14       8.9330     -0.00000
     15       9.1097     -0.00000
     16      11.0713     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8057      2.00000
      2      -3.3332      2.00000
      3      -2.5182      2.00000
      4      -0.3791      2.00000
      5       2.4866      2.00000
      6       3.0881      2.00000
      7       4.2927      2.00000
      8       4.5130      2.00000
      9       5.3140      2.00000
     10       6.4084      0.84455
     11       7.0998     -0.00001
     12       7.7785     -0.00000
     13       8.4628     -0.00000
     14       8.9133     -0.00000
     15       9.7148     -0.00000
     16      10.9501     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4858      2.00000
      2      -3.0376      2.00000
      3      -2.5113      2.00000
      4      -0.5756      2.00000
      5       1.9794      2.00000
      6       2.6672      2.00000
      7       3.6190      2.00000
      8       3.8886      2.00000
      9       4.4873      2.00000
     10       5.7674      2.00010
     11       7.8310     -0.00000
     12       8.1984     -0.00000
     13       9.4215     -0.00000
     14       9.6309     -0.00000
     15      10.1991     -0.00000
     16      10.6398     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9891      2.00000
      2      -2.9333      2.00000
      3      -2.3375      2.00000
      4      -1.0541      2.00000
      5       1.4932      2.00000
      6       2.3830      2.00000
      7       3.2615      2.00000
      8       3.6212      2.00000
      9       4.3426      2.00000
     10       4.6456      2.00000
     11       7.7887     -0.00000
     12       8.6722     -0.00000
     13       9.3481     -0.00000
     14      10.1408     -0.00000
     15      10.8232     -0.00000
     16      11.3988     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4023      2.00000
      2      -3.4023      2.00000
      3      -1.7196      2.00000
      4      -1.7196      2.00000
      5       1.7045      2.00000
      6       1.7045      2.00000
      7       3.6830      2.00000
      8       3.6830      2.00000
      9       4.0510      2.00000
     10       4.0510      2.00000
     11       8.0654     -0.00000
     12       8.0654     -0.00000
     13       9.9685     -0.00000
     14       9.9685     -0.00000
     15      11.3139     -0.00000
     16      11.3139     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.7192      2.00000
      2      -3.4520      2.00000
      3      -2.6720      2.00000
      4      -0.6922      2.00000
      5       2.4702      2.00000
      6       4.1511      2.00000
      7       4.5062      2.00000
      8       5.5232      2.00000
      9       5.6728      2.00000
     10       6.0649      2.04381
     11       6.8568     -0.00470
     12       7.2860     -0.00000
     13       7.8774     -0.00000
     14       8.7192     -0.00000
     15       8.7329     -0.00000
     16      10.7198     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6126      2.00000
      2      -3.3573      2.00000
      3      -2.6219      2.00000
      4      -0.6879      2.00000
      5       2.4974      2.00000
      6       3.3793      2.00000
      7       4.0387      2.00000
      8       4.5605      2.00000
      9       5.2355      2.00000
     10       6.5430      0.03868
     11       7.2021     -0.00000
     12       7.7195     -0.00000
     13       8.2354     -0.00000
     14       9.2552     -0.00000
     15       9.4632     -0.00000
     16      10.5875     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3042      2.00000
      2      -3.1205      2.00000
      3      -2.4903      2.00000
      4      -0.7584      2.00000
      5       2.0017      2.00000
      6       2.6863      2.00000
      7       3.2793      2.00000
      8       4.0045      2.00000
      9       4.4225      2.00000
     10       5.2909      2.00000
     11       8.0231     -0.00000
     12       8.8783     -0.00000
     13       9.3660     -0.00000
     14       9.6602     -0.00000
     15       9.9930     -0.00000
     16      10.9745     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8381      2.00000
      2      -3.0137      2.00000
      3      -2.2030      2.00000
      4      -1.0871      2.00000
      5       1.4137      2.00000
      6       2.0900      2.00000
      7       3.0177      2.00000
      8       3.7160      2.00000
      9       4.1302      2.00000
     10       4.3707      2.00000
     11       7.8687     -0.00000
     12       8.7062     -0.00000
     13       9.8494     -0.00000
     14      10.5939     -0.00000
     15      10.8882     -0.00000
     16      11.4044     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3277      2.00000
      2      -3.3277      2.00000
      3      -1.6560      2.00000
      4      -1.6560      2.00000
      5       1.5009      2.00000
      6       1.5009      2.00000
      7       3.3073      2.00000
      8       3.3073      2.00000
      9       4.0746      2.00000
     10       4.0746      2.00000
     11       8.0846     -0.00000
     12       8.0846     -0.00000
     13      10.3584     -0.00000
     14      10.3584     -0.00000
     15      11.6279     -0.00000
     16      11.6279     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.9859      2.00000
      2      -3.2068      2.00000
      3      -2.5775      2.00000
      4      -0.5733      2.00000
      5       2.2586      2.00000
      6       4.1779      2.00000
      7       4.4969      2.00000
      8       5.1191      2.00000
      9       5.6738      2.00001
     10       6.8546     -0.00491
     11       7.0614     -0.00002
     12       7.1066     -0.00000
     13       7.7898     -0.00000
     14       8.9015     -0.00000
     15       9.0678     -0.00000
     16      10.2484     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8750      2.00000
      2      -3.1018      2.00000
      3      -2.5563      2.00000
      4      -0.5970      2.00000
      5       2.3020      2.00000
      6       3.1134      2.00000
      7       4.3881      2.00000
      8       4.9022      2.00000
      9       5.3553      2.00000
     10       6.1994      2.03900
     11       7.0157     -0.00009
     12       8.1048     -0.00000
     13       8.6997     -0.00000
     14       8.8975     -0.00000
     15       9.3890     -0.00000
     16      10.4743     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5502      2.00000
      2      -2.8299      2.00000
      3      -2.5330      2.00000
      4      -0.7461      2.00000
      5       1.9225      2.00000
      6       2.7907      2.00000
      7       3.3540      2.00000
      8       3.9523      2.00000
      9       4.8149      2.00000
     10       5.4747      2.00000
     11       7.9892     -0.00000
     12       8.2502     -0.00000
     13       9.3263     -0.00000
     14       9.8923     -0.00000
     15      10.1293     -0.00000
     16      11.0363     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0425      2.00000
      2      -2.9058      2.00000
      3      -2.2197      2.00000
      4      -1.1123      2.00000
      5       1.5600      2.00000
      6       2.4328      2.00000
      7       3.1014      2.00000
      8       3.4131      2.00000
      9       4.3150      2.00000
     10       4.5675      2.00000
     11       8.1650     -0.00000
     12       8.9223     -0.00000
     13       9.3321     -0.00000
     14      10.4487     -0.00000
     15      10.8161     -0.00000
     16      11.1715     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4320      2.00000
      2      -3.4320      2.00000
      3      -1.6461      2.00000
      4      -1.6461      2.00000
      5       1.7551      2.00000
      6       1.7551      2.00000
      7       3.3989      2.00000
      8       3.3989      2.00000
      9       4.0347      2.00000
     10       4.0347      2.00000
     11       8.4880     -0.00000
     12       8.4880     -0.00000
     13      10.1784     -0.00000
     14      10.1784     -0.00000
     15      10.9347     -0.00000
     16      10.9347     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.3444      2.00000
      2      -3.3392      2.00000
      3      -1.9203      2.00000
      4      -0.1577      2.00000
      5       2.1317      2.00000
      6       3.7590      2.00000
      7       4.0833      2.00000
      8       5.4898      2.00000
      9       5.5304      2.00000
     10       6.1075      2.06263
     11       7.7523     -0.00000
     12       7.9333     -0.00000
     13       8.0555     -0.00000
     14       8.9922     -0.00000
     15       9.4782     -0.00000
     16      10.2373     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2289      2.00000
      2      -3.2264      2.00000
      3      -1.9729      2.00000
      4      -0.2649      2.00000
      5       2.2051      2.00000
      6       2.8803      2.00000
      7       4.4395      2.00000
      8       4.9984      2.00000
      9       5.4800      2.00000
     10       6.2715      1.83314
     11       7.0433     -0.00004
     12       8.1422     -0.00000
     13       8.8972     -0.00000
     14       9.0331     -0.00000
     15       9.4045     -0.00000
     16      10.5392     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8873      2.00000
      2      -2.8952      2.00000
      3      -2.2410      2.00000
      4      -0.5893      2.00000
      5       2.0833      2.00000
      6       2.6945      2.00000
      7       3.5758      2.00000
      8       4.4574      2.00000
      9       5.2901      2.00000
     10       5.7576      2.00007
     11       7.1211     -0.00000
     12       8.5941     -0.00000
     13       8.9885     -0.00000
     14       9.2397     -0.00000
     15      10.3985     -0.00000
     16      10.7455     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3373      2.00000
      2      -2.8518      2.00000
      3      -2.3694      2.00000
      4      -1.0808      2.00000
      5       1.9871      2.00000
      6       3.1028      2.00000
      7       3.2010      2.00000
      8       3.6502      2.00000
      9       4.6136      2.00000
     10       5.0223      2.00000
     11       7.7838     -0.00000
     12       8.7572     -0.00000
     13       9.2451     -0.00000
     14       9.7388     -0.00000
     15      10.0291     -0.00000
     16      10.9397     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.6230      2.00000
      2      -3.6230      2.00000
      3      -1.7200      2.00000
      4      -1.7200      2.00000
      5       2.3903      2.00000
      6       2.3903      2.00000
      7       3.6945      2.00000
      8       3.6945      2.00000
      9       4.2781      2.00000
     10       4.2781      2.00000
     11       8.6892     -0.00000
     12       8.6892     -0.00000
     13       9.1220     -0.00000
     14       9.1220     -0.00000
     15      10.6695     -0.00000
     16      10.6695     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.5852      2.00000
      2      -3.5578      2.00000
      3      -1.1209      2.00000
      4       0.1272      2.00000
      5       2.3171      2.00000
      6       3.4795      2.00000
      7       3.5639      2.00000
      8       5.1947      2.00000
      9       5.2460      2.00000
     10       6.0626      2.04278
     11       8.0691     -0.00000
     12       8.2405     -0.00000
     13       8.7142     -0.00000
     14       8.9479     -0.00000
     15       9.9852     -0.00000
     16      10.3620     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4671      2.00000
      2      -3.4422      2.00000
      3      -1.3225      2.00000
      4      -0.0261      2.00000
      5       2.3321      2.00000
      6       3.0134      2.00000
      7       4.1034      2.00000
      8       4.4582      2.00000
      9       5.8272      2.00051
     10       5.9927      2.01672
     11       7.6064     -0.00000
     12       8.3523     -0.00000
     13       8.6250     -0.00000
     14       9.4914     -0.00000
     15       9.5332     -0.00000
     16      10.6402     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1164      2.00000
      2      -3.1014      2.00000
      3      -1.9634      2.00000
      4      -0.4149      2.00000
      5       2.3089      2.00000
      6       2.9587      2.00000
      7       4.0410      2.00000
      8       4.6427      2.00000
      9       5.2152      2.00000
     10       5.9136      2.00386
     11       7.1172     -0.00000
     12       8.4046     -0.00000
     13       8.9679     -0.00000
     14       9.0319     -0.00000
     15       9.5120     -0.00000
     16      10.7500     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5443      2.00000
      2      -2.8837      2.00000
      3      -2.5339      2.00000
      4      -1.0535      2.00000
      5       2.4743      2.00000
      6       3.3811      2.00000
      7       3.8330      2.00000
      8       4.5096      2.00000
      9       4.9614      2.00000
     10       5.2544      2.00000
     11       6.9377     -0.00075
     12       8.1429     -0.00000
     13       8.7786     -0.00000
     14       9.1844     -0.00000
     15       9.4715     -0.00000
     16      10.4114     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.7775      2.00000
      2      -3.7775      2.00000
      3      -1.8282      2.00000
      4      -1.8282      2.00000
      5       3.0423      2.00000
      6       3.0423      2.00000
      7       4.0990      2.00000
      8       4.0990      2.00000
      9       4.9581      2.00000
     10       4.9581      2.00000
     11       7.2666     -0.00000
     12       7.2666     -0.00000
     13       9.3884     -0.00000
     14       9.3884     -0.00000
     15       9.5900     -0.00000
     16       9.5900     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3981      2.00000
      2      -4.2374      2.00000
      3      -0.5089      2.00000
      4       0.2387      2.00000
      5       3.2803      2.00000
      6       3.6617      2.00000
      7       3.8414      2.00000
      8       4.2090      2.00000
      9       4.6487      2.00000
     10       5.6603      2.00000
     11       7.7289     -0.00000
     12       8.1189     -0.00000
     13       9.0043     -0.00000
     14       9.9310     -0.00000
     15       9.9384     -0.00000
     16      10.0442     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2798      2.00000
      2      -4.1194      2.00000
      3      -0.8404      2.00000
      4       0.0158      2.00000
      5       3.2282      2.00000
      6       3.5177      2.00000
      7       4.0454      2.00000
      8       4.3968      2.00000
      9       4.7082      2.00000
     10       5.8034      2.00027
     11       7.5433     -0.00000
     12       8.5089     -0.00000
     13       8.7989     -0.00000
     14       9.1092     -0.00000
     15       9.8695     -0.00000
     16      10.1306     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9277      2.00000
      2      -3.7690      2.00000
      3      -1.6566      2.00000
      4      -0.6354      2.00000
      5       3.2989      2.00000
      6       3.6353      2.00000
      7       4.3840      2.00000
      8       4.6659      2.00000
      9       5.0140      2.00000
     10       6.0640      2.04342
     11       6.8886     -0.00239
     12       7.8452     -0.00000
     13       8.0731     -0.00000
     14       8.7732     -0.00000
     15       9.3858     -0.00000
     16       9.7762     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3521      2.00000
      2      -3.2043      2.00000
      3      -2.6300      2.00000
      4      -1.5280      2.00000
      5       3.7103      2.00000
      6       4.0503      2.00000
      7       4.8243      2.00000
      8       4.9031      2.00000
      9       5.3067      2.00000
     10       5.5506      2.00000
     11       6.8674     -0.00377
     12       6.9786     -0.00026
     13       7.3888     -0.00000
     14       8.2016     -0.00000
     15       8.5965     -0.00000
     16       8.8044     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.5775      2.00000
      2      -3.5775      2.00000
      3      -2.4223      2.00000
      4      -2.4223      2.00000
      5       4.3304      2.00000
      6       4.3304      2.00000
      7       4.7687      2.00000
      8       4.7687      2.00000
      9       5.3376      2.00000
     10       5.3376      2.00000
     11       6.7712     -0.02139
     12       6.7712     -0.02139
     13       7.6502     -0.00000
     14       7.6502     -0.00000
     15       8.2233     -0.00000
     16       8.2233     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2914      2.00000
      2      -4.1975      2.00000
      3      -0.9838      2.00000
      4       0.2268      2.00000
      5       3.2444      2.00000
      6       3.7900      2.00000
      7       4.0303      2.00000
      8       4.6193      2.00000
      9       4.6916      2.00000
     10       5.6838      2.00001
     11       7.0852     -0.00001
     12       8.2935     -0.00000
     13       9.1225     -0.00000
     14       9.1425     -0.00000
     15       9.7249     -0.00000
     16      10.1343     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1741      2.00000
      2      -4.0798      2.00000
      3      -1.1708      2.00000
      4      -0.0180      2.00000
      5       3.0582      2.00000
      6       3.4368      2.00000
      7       4.0904      2.00000
      8       4.7294      2.00000
      9       5.2104      2.00000
     10       5.8381      2.00067
     11       7.0173     -0.00009
     12       7.7449     -0.00000
     13       8.9592     -0.00000
     14       9.4236     -0.00000
     15       9.6697     -0.00000
     16      10.1333     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8259      2.00000
      2      -3.7304      2.00000
      3      -1.7604      2.00000
      4      -0.6625      2.00000
      5       2.7094      2.00000
      6       3.7443      2.00000
      7       3.9708      2.00000
      8       5.2750      2.00000
      9       5.3273      2.00000
     10       6.0007      2.01895
     11       6.7286     -0.03768
     12       7.0874     -0.00001
     13       8.5076     -0.00000
     14       8.9124     -0.00000
     15       9.2306     -0.00000
     16      10.4736     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2595      2.00000
      2      -3.1668      2.00000
      3      -2.6134      2.00000
      4      -1.5224      2.00000
      5       2.8922      2.00000
      6       4.0871      2.00000
      7       4.2984      2.00000
      8       4.7506      2.00000
      9       5.3769      2.00000
     10       5.7362      2.00004
     11       6.9057     -0.00162
     12       7.0560     -0.00003
     13       8.0824     -0.00000
     14       8.2862     -0.00000
     15       8.5519     -0.00000
     16       9.7826     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5052      2.00000
      2      -3.5052      2.00000
      3      -2.3981      2.00000
      4      -2.3981      2.00000
      5       3.5000      2.00000
      6       3.5000      2.00000
      7       4.8366      2.00000
      8       4.8366      2.00000
      9       5.1726      2.00000
     10       5.1726      2.00000
     11       7.2605     -0.00000
     12       7.2605     -0.00000
     13       7.7952     -0.00000
     14       7.7952     -0.00000
     15       8.8837     -0.00000
     16       8.8837     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0165      2.00000
      2      -4.0358      2.00000
      3      -1.7855      2.00000
      4      -0.2394      2.00000
      5       3.4134      2.00000
      6       4.1142      2.00000
      7       4.5095      2.00000
      8       4.8720      2.00000
      9       5.2491      2.00000
     10       5.9521      2.00827
     11       6.4199      0.74948
     12       7.7639     -0.00000
     13       8.0679     -0.00000
     14       9.0329     -0.00000
     15       9.5114     -0.00000
     16       9.9401     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9024      2.00000
      2      -3.9197      2.00000
      3      -1.8318      2.00000
      4      -0.3706      2.00000
      5       3.0368      2.00000
      6       3.4240      2.00000
      7       4.2062      2.00000
      8       5.4058      2.00000
      9       5.7393      2.00004
     10       6.0425      2.03391
     11       6.3766      1.11241
     12       6.9880     -0.00020
     13       8.4217     -0.00000
     14       9.3237     -0.00000
     15       9.5903     -0.00000
     16      10.1671     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5655      2.00000
      2      -3.5763      2.00000
      3      -2.0639      2.00000
      4      -0.8093      2.00000
      5       2.2549      2.00000
      6       3.1648      2.00000
      7       4.1118      2.00000
      8       4.7774      2.00000
      9       5.6317      2.00000
     10       6.1456      2.07091
     11       6.4914      0.25172
     12       7.2953     -0.00000
     13       8.5503     -0.00000
     14       9.1435     -0.00000
     15       9.9428     -0.00000
     16      10.5981     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0262      2.00000
      2      -3.0247      2.00000
      3      -2.6063      2.00000
      4      -1.5115      2.00000
      5       2.0713      2.00000
      6       3.2123      2.00000
      7       3.5247      2.00000
      8       4.7480      2.00000
      9       4.8525      2.00000
     10       5.8513      2.00094
     11       6.9004     -0.00183
     12       7.8678     -0.00000
     13       8.5411     -0.00000
     14       9.2666     -0.00000
     15       9.4224     -0.00000
     16      10.9906     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3349      2.00000
      2      -3.3349      2.00000
      3      -2.3028      2.00000
      4      -2.3028      2.00000
      5       2.5047      2.00000
      6       2.5047      2.00000
      7       3.9784      2.00000
      8       3.9784      2.00000
      9       5.3110      2.00000
     10       5.3110      2.00000
     11       7.5515     -0.00000
     12       7.5515     -0.00000
     13       8.7273     -0.00000
     14       8.7273     -0.00000
     15      10.3161     -0.00000
     16      10.3161     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6284      2.00000
      2      -3.8498      2.00000
      3      -2.4853      2.00000
      4      -0.8549      2.00000
      5       3.7382      2.00000
      6       4.5756      2.00000
      7       5.0449      2.00000
      8       5.0734      2.00000
      9       5.6603      2.00000
     10       5.8901      2.00232
     11       6.6454     -0.07012
     12       6.8501     -0.00538
     13       7.2077     -0.00000
     14       8.4638     -0.00000
     15       8.7405     -0.00000
     16       9.6741     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5199      2.00000
      2      -3.7358      2.00000
      3      -2.4641      2.00000
      4      -0.8820      2.00000
      5       3.3347      2.00000
      6       3.4788      2.00000
      7       4.5738      2.00000
      8       5.1509      2.00000
      9       5.7857      2.00017
     10       6.0596      2.04138
     11       6.3395      1.41191
     12       7.0081     -0.00011
     13       8.1172     -0.00000
     14       8.6580     -0.00000
     15       9.4497     -0.00000
     16      10.0031     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2036      2.00000
      2      -3.4008      2.00000
      3      -2.4656      2.00000
      4      -1.0548      2.00000
      5       2.2151      2.00000
      6       2.7928      2.00000
      7       3.8382      2.00000
      8       4.6601      2.00000
      9       5.1658      2.00000
     10       5.9361      2.00609
     11       6.4140      0.79758
     12       8.1216     -0.00000
     13       9.1497     -0.00000
     14       9.5212     -0.00000
     15      10.0875     -0.00000
     16      10.3910     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7152      2.00000
      2      -2.8775      2.00000
      3      -2.6560      2.00000
      4      -1.5203      2.00000
      5       1.6720      2.00000
      6       2.4390      2.00000
      7       2.8838      2.00000
      8       4.0446      2.00000
      9       5.0369      2.00000
     10       5.8082      2.00031
     11       6.9546     -0.00048
     12       8.3600     -0.00000
     13       9.0994     -0.00000
     14       9.9006     -0.00000
     15      10.6732     -0.00000
     16      11.1935     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1447      2.00000
      2      -3.1447      2.00000
      3      -2.1920      2.00000
      4      -2.1920      2.00000
      5       1.8407      2.00000
      6       1.8407      2.00000
      7       3.1754      2.00000
      8       3.1754      2.00000
      9       5.4816      2.00000
     10       5.4816      2.00000
     11       7.6551     -0.00000
     12       7.6551     -0.00000
     13       9.4648     -0.00000
     14       9.4648     -0.00000
     15      11.3558     -0.00000
     16      11.3558     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.4196      2.00000
      2      -3.7351      2.00000
      3      -2.7659      2.00000
      4      -1.1933      2.00000
      5       3.8040      2.00000
      6       4.8004      2.00000
      7       5.2304      2.00000
      8       5.4037      2.00000
      9       5.8904      2.00234
     10       5.9452      2.00727
     11       6.2818      1.78327
     12       6.8504     -0.00535
     13       7.2958     -0.00000
     14       7.7641     -0.00000
     15       8.3431     -0.00000
     16       9.2694     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.3144      2.00000
      2      -3.6241      2.00000
      3      -2.7239      2.00000
      4      -1.1843      2.00000
      5       3.3692      2.00000
      6       3.7780      2.00000
      7       4.5152      2.00000
      8       4.9626      2.00000
      9       5.7761      2.00013
     10       6.1735      2.06338
     11       6.2812      1.78643
     12       7.4336     -0.00000
     13       7.7118     -0.00000
     14       8.7033     -0.00000
     15       9.2853     -0.00000
     16       9.4961     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0109      2.00000
      2      -3.3013      2.00000
      3      -2.6475      2.00000
      4      -1.2393      2.00000
      5       2.2841      2.00000
      6       2.7417      2.00000
      7       3.5632      2.00000
      8       4.6903      2.00000
      9       4.7848      2.00000
     10       5.8699      2.00146
     11       6.6569     -0.06770
     12       8.5604     -0.00000
     13       9.0479     -0.00000
     14       9.4810     -0.00000
     15      10.3008     -0.00000
     16      10.5439     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5564      2.00000
      2      -2.8592      2.00000
      3      -2.6328      2.00000
      4      -1.5502      2.00000
      5       1.6135      2.00000
      6       2.1429      2.00000
      7       2.6605      2.00000
      8       3.6239      2.00000
      9       5.0664      2.00000
     10       5.8039      2.00027
     11       7.1481     -0.00000
     12       8.3376     -0.00000
     13       9.5880     -0.00000
     14      10.3904     -0.00000
     15      10.5629     -0.00000
     16      11.2969     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0695      2.00000
      2      -3.0695      2.00000
      3      -2.1233      2.00000
      4      -2.1233      2.00000
      5       1.6344      2.00000
      6       1.6344      2.00000
      7       2.8111      2.00000
      8       2.8111      2.00000
      9       5.5033      2.00000
     10       5.5033      2.00000
     11       7.7467     -0.00000
     12       7.7467     -0.00000
     13       9.9599     -0.00000
     14       9.9599     -0.00000
     15      11.1476     -0.00000
     16      11.1476     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.7181      2.00000
      2      -3.6846      2.00000
      3      -2.4765      2.00000
      4      -0.9883      2.00000
      5       3.5554      2.00000
      6       4.4317      2.00000
      7       4.9480      2.00000
      8       5.2937      2.00000
      9       5.9407      2.00668
     10       6.2495      1.92114
     11       6.6905     -0.05503
     12       7.1066     -0.00000
     13       7.1969     -0.00000
     14       8.1856     -0.00000
     15       8.6167     -0.00000
     16       9.1554     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6075      2.00000
      2      -3.5738      2.00000
      3      -2.4539      2.00000
      4      -1.0093      2.00000
      5       3.0656      2.00000
      6       3.7711      2.00000
      7       4.3674      2.00000
      8       5.1981      2.00000
      9       5.9657      2.01061
     10       6.1762      2.06173
     11       6.4800      0.31676
     12       7.1388     -0.00000
     13       8.3456     -0.00000
     14       8.3828     -0.00000
     15       9.1306     -0.00000
     16       9.7412     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2842      2.00000
      2      -3.2501      2.00000
      3      -2.4546      2.00000
      4      -1.1567      2.00000
      5       2.1520      2.00000
      6       2.9372      2.00000
      7       3.8376      2.00000
      8       4.3551      2.00000
      9       5.0670      2.00000
     10       6.0934      2.05684
     11       6.8804     -0.00286
     12       8.0430     -0.00000
     13       8.8259     -0.00000
     14       9.6318     -0.00000
     15       9.8253     -0.00000
     16      10.7782     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7800      2.00000
      2      -2.7464      2.00000
      3      -2.6686      2.00000
      4      -1.5546      2.00000
      5       1.7260      2.00000
      6       2.4686      2.00000
      7       2.8218      2.00000
      8       3.8519      2.00000
      9       4.8457      2.00000
     10       5.8745      2.00163
     11       7.3367     -0.00000
     12       8.1349     -0.00000
     13       9.4632     -0.00000
     14      10.0948     -0.00000
     15      10.7166     -0.00000
     16      10.8955     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1790      2.00000
      2      -3.1790      2.00000
      3      -2.1355      2.00000
      4      -2.1355      2.00000
      5       1.9035      2.00000
      6       1.9035      2.00000
      7       3.0162      2.00000
      8       3.0162      2.00000
      9       5.3869      2.00000
     10       5.3869      2.00000
     11       7.7954     -0.00000
     12       7.7954     -0.00000
     13      10.0949     -0.00000
     14      10.0949     -0.00000
     15      10.6932     -0.00000
     16      10.6932     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -5.0851      2.00000
      2      -3.9085      2.00000
      3      -1.7340      2.00000
      4      -0.4332      2.00000
      5       3.3005      2.00000
      6       4.0143      2.00000
      7       4.2941      2.00000
      8       5.0342      2.00000
      9       5.5522      2.00000
     10       6.0662      2.04439
     11       7.1157     -0.00000
     12       7.9375     -0.00000
     13       8.0777     -0.00000
     14       8.4666     -0.00000
     15       9.3450     -0.00000
     16       9.4288     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9699      2.00000
      2      -3.7946      2.00000
      3      -1.7796      2.00000
      4      -0.5491      2.00000
      5       2.8766      2.00000
      6       3.5992      2.00000
      7       4.1019      2.00000
      8       5.0969      2.00000
      9       6.0172      2.02421
     10       6.1161      2.06566
     11       6.9886     -0.00019
     12       7.2032     -0.00000
     13       8.3427     -0.00000
     14       8.8326     -0.00000
     15       9.3453     -0.00000
     16       9.9641     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6293      2.00000
      2      -3.4593      2.00000
      3      -2.0225      2.00000
      4      -0.9287      2.00000
      5       2.2893      2.00000
      6       3.1169      2.00000
      7       4.0566      2.00000
      8       4.6792      2.00000
      9       5.5047      2.00000
     10       6.0927      2.05653
     11       6.8051     -0.01241
     12       7.7541     -0.00000
     13       8.5115     -0.00000
     14       8.7638     -0.00000
     15      10.2615     -0.00000
     16      10.3854     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0816      2.00000
      2      -2.9329      2.00000
      3      -2.5967      2.00000
      4      -1.5266      2.00000
      5       2.1656      2.00000
      6       3.0843      2.00000
      7       3.5459      2.00000
      8       4.3887      2.00000
      9       4.8042      2.00000
     10       5.8638      2.00127
     11       7.0429     -0.00004
     12       8.0706     -0.00000
     13       8.4706     -0.00000
     14       9.5449     -0.00000
     15       9.7169     -0.00000
     16      10.8029     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3732      2.00000
      2      -3.3732      2.00000
      3      -2.2372      2.00000
      4      -2.2372      2.00000
      5       2.5925      2.00000
      6       2.5925      2.00000
      7       3.7115      2.00000
      8       3.7115      2.00000
      9       5.2510      2.00000
     10       5.2510      2.00000
     11       7.6274     -0.00000
     12       7.6274     -0.00000
     13       8.9786     -0.00000
     14       8.9786     -0.00000
     15      10.4446     -0.00000
     16      10.4446     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.3263      2.00000
      2      -4.1327      2.00000
      3      -0.9199      2.00000
      4       0.0641      2.00000
      5       3.1923      2.00000
      6       3.7404      2.00000
      7       3.8831      2.00000
      8       4.7658      2.00000
      9       4.7728      2.00000
     10       5.8033      2.00027
     11       7.7559     -0.00000
     12       8.2057     -0.00000
     13       8.7479     -0.00000
     14       9.1201     -0.00000
     15       9.6287     -0.00000
     16      10.0457     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2086      2.00000
      2      -4.0159      2.00000
      3      -1.1126      2.00000
      4      -0.1605      2.00000
      5       2.9892      2.00000
      6       3.6470      2.00000
      7       3.9957      2.00000
      8       4.2984      2.00000
      9       5.5434      2.00000
     10       5.9544      2.00864
     11       7.4623     -0.00000
     12       7.9854     -0.00000
     13       8.3989     -0.00000
     14       9.4268     -0.00000
     15       9.6904     -0.00000
     16       9.8914     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8589      2.00000
      2      -3.6702      2.00000
      3      -1.7321      2.00000
      4      -0.7316      2.00000
      5       2.7554      2.00000
      6       3.7040      2.00000
      7       3.9980      2.00000
      8       4.7265      2.00000
      9       5.5426      2.00000
     10       6.0482      2.03632
     11       7.0729     -0.00002
     12       7.3207     -0.00000
     13       8.3083     -0.00000
     14       8.8688     -0.00000
     15       9.2215     -0.00000
     16      10.4904     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2890      2.00000
      2      -3.1179      2.00000
      3      -2.6124      2.00000
      4      -1.5199      2.00000
      5       2.9395      2.00000
      6       3.9912      2.00000
      7       4.4646      2.00000
      8       4.5608      2.00000
      9       5.0658      2.00000
     10       5.7950      2.00021
     11       6.6260     -0.07028
     12       7.5966     -0.00000
     13       7.9425     -0.00000
     14       8.3788     -0.00000
     15       8.6726     -0.00000
     16       9.9800     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5279      2.00000
      2      -3.5279      2.00000
      3      -2.3583      2.00000
      4      -2.3583      2.00000
      5       3.5556      2.00000
      6       3.5556      2.00000
      7       4.6173      2.00000
      8       4.6173      2.00000
      9       5.1935      2.00000
     10       5.1935      2.00000
     11       6.9725     -0.00030
     12       6.9725     -0.00030
     13       8.1455     -0.00000
     14       8.1455     -0.00000
     15       9.0752     -0.00000
     16       9.0752     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.814 -67.382   0.033  -0.014  -0.000   0.053  -0.022  -0.000
-67.382 116.465  -0.054   0.022   0.000  -0.087   0.036   0.000
  0.033  -0.054   9.193   0.001   0.000  14.640   0.002   0.000
 -0.014   0.022   0.001   9.195   0.000   0.002  14.643   0.000
 -0.000   0.000   0.000   0.000   9.194   0.000   0.000  14.642
  0.053  -0.087  14.640   0.002   0.000  23.324   0.004   0.000
 -0.022   0.036   0.002  14.643   0.000   0.004  23.329   0.000
 -0.000   0.000   0.000   0.000  14.642   0.000   0.000  23.327
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.002  -0.004  -0.002   0.004   0.000  -0.003   0.007   0.000
  0.001  -0.003  -0.003  -0.002   0.000  -0.004  -0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.004
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.008  -0.112   0.044   0.000   0.019  -0.008   0.000   0.000   0.001  -0.005   0.000   0.002
  0.008   0.006   0.051  -0.020   0.000  -0.013   0.005   0.000   0.000   0.001   0.001   0.000   0.000
 -0.112   0.051   2.677  -0.003   0.000  -0.664  -0.020   0.000   0.000   0.006  -0.049   0.000  -0.012
  0.044  -0.020  -0.003   2.491   0.000  -0.020  -0.624   0.000  -0.000   0.045  -0.085   0.000   0.003
  0.000  -0.000   0.000   0.000   2.706  -0.000   0.000  -0.695   0.122   0.000   0.000   0.013   0.000
  0.019  -0.013  -0.664  -0.020   0.000   0.195   0.010   0.000   0.000  -0.001   0.011   0.000   0.003
 -0.008   0.005  -0.020  -0.624  -0.000   0.010   0.185   0.000  -0.000  -0.012   0.020   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.695   0.000   0.000   0.208  -0.030   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.122   0.000   0.000  -0.030   0.018  -0.000   0.000   0.002   0.000
  0.001   0.001   0.006   0.045   0.000  -0.001  -0.012   0.000   0.000   0.008  -0.001   0.000   0.000
 -0.005   0.001  -0.049  -0.085   0.000   0.011   0.020   0.000   0.000  -0.001   0.019  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.013   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.012   0.003   0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.53101    -7.53101    -7.53101
  Ewald    -198.15677  -219.58127  -219.18978    -0.00000    -0.16800     0.00000
  Hartree    16.60869     8.48969     5.82380    -0.00000    -0.97101    -0.00000
  E(xc)     -80.01048   -80.04404   -79.88005     0.00000    -0.04728     0.00000
  Local    -126.40117   -98.83081   -96.56058     0.00000     0.81997     0.00000
  n-local   331.78847   331.94135   331.05354     0.07793     0.56509    -0.57709
  augment   -68.61147   -68.89210   -68.74000     0.00000    -0.09595    -0.00000
  Kinetic   132.38224   134.50120   135.68857     0.71241     0.03249    -0.05517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06850     0.05301     0.66447     0.00000     0.13532     0.00000
  in kB       0.86680     0.67068     8.40769     0.00000     1.71221     0.00000
  external pressure =        3.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      126.62
      direct lattice vectors                 reciprocal lattice vectors
     4.309804936  0.000000000  0.000000000     0.232029063  0.000000000  0.000000000
     0.000000000  4.593253147 -0.685752807     0.000000000  0.215951524 -0.011782644
     0.000000000  0.346175770  6.344686907     0.000000000  0.023340689  0.156338687

  length of vectors
     4.309804936  4.644160999  6.354123827     0.232029063  0.216272725  0.158071417


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.369E-13 0.909E+01 -.162E+02   -.143E-14 -.137E+02 0.181E+02   0.000E+00 0.457E+01 -.175E+01   -.875E-15 0.163E-02 -.707E-03
   -.325E-13 -.115E+02 -.196E+02   0.589E-15 0.156E+02 0.227E+02   -.867E-18 -.408E+01 -.318E+01   0.728E-15 -.108E-02 -.594E-03
   -.436E-13 0.115E+02 0.196E+02   -.132E-14 -.156E+02 -.227E+02   0.867E-18 0.408E+01 0.318E+01   -.106E-14 0.108E-02 0.594E-03
   -.237E-13 -.909E+01 0.162E+02   0.356E-14 0.137E+02 -.181E+02   0.000E+00 -.457E+01 0.175E+01   0.698E-15 -.163E-02 0.707E-03
 -----------------------------------------------------------------------------------------------
   -.137E-12 0.728E-06 0.187E-04   0.139E-14 -.178E-14 0.000E+00   0.000E+00 0.178E-14 -.222E-15   -.506E-15 0.295E-08 0.141E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23235      3.52803      3.78879         0.000000      0.005283      0.118445
      1.07745      0.88930      4.82545         0.000000      0.035813     -0.040206
      3.23235      4.05013      0.83349         0.000000     -0.035813      0.040206
      1.07745      1.41140      1.87014         0.000000     -0.005283     -0.118445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.18322219 eV

  energy  without entropy=      -16.18601246  energy(sigma->0) =      -16.18415228
 
 d Force = 0.1279860E-01[ 0.122E-01, 0.134E-01]  d Energy = 0.6900009E-02 0.590E-02
 d Force = 0.3204956E+01[ 0.303E+01, 0.338E+01]  d Ewald  = 0.7554083E+01-0.435E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0164
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    5.4737: real time    5.5582


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0066
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8428: real time    0.8438
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8582: real time    0.8620

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1106944E-01  (-0.1326664E+01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1720040 magnetization 

 Broyden mixing:
  rms(total) = 0.10945E+00    rms(broyden)= 0.10944E+00
  rms(prec ) = 0.22130E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -26.94749184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.83498868
  PAW double counting   =      1137.51528587     -921.89157503
  entropy T*S    EENTRO =        -0.00082196
  eigenvalues    EBANDS =        38.03449829
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19429341 eV

  energy without entropy =      -16.19347145  energy(sigma->0) =      -16.19401942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0244: real time    1.0260
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0382: real time    1.0500

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.5038617E-02  (-0.5470460E-01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1756045 magnetization 

 Broyden mixing:
  rms(total) = 0.67901E-01    rms(broyden)= 0.67901E-01
  rms(prec ) = 0.13221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4289
  1.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -25.96588318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75457989
  PAW double counting   =      1143.77131061     -928.13385100
  entropy T*S    EENTRO =        -0.00072111
  eigenvalues    EBANDS =        36.95359260
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19933202 eV

  energy without entropy =      -16.19861092  energy(sigma->0) =      -16.19909166


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8794: real time    0.8805
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8931: real time    0.9046

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.2244120E-01  (-0.4367495E-02)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1971759 magnetization 

 Broyden mixing:
  rms(total) = 0.17939E-01    rms(broyden)= 0.17939E-01
  rms(prec ) = 0.31634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5282
  0.9807  2.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -24.98424880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.63905749
  PAW double counting   =      1171.55982530     -955.91389023
  entropy T*S    EENTRO =        -0.00077586
  eigenvalues    EBANDS =        35.87045632
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17689082 eV

  energy without entropy =      -16.17611496  energy(sigma->0) =      -16.17663220


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9809: real time    0.9820
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    1.0059

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.7987759E-03  (-0.4132140E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2029519 magnetization 

 Broyden mixing:
  rms(total) = 0.15107E-01    rms(broyden)= 0.15107E-01
  rms(prec ) = 0.17440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5870
  1.2610  1.7500  1.7500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -24.81636237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.60936835
  PAW double counting   =      1170.53757629     -954.90280457
  entropy T*S    EENTRO =        -0.00076950
  eigenvalues    EBANDS =        35.68483650
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17609205 eV

  energy without entropy =      -16.17532255  energy(sigma->0) =      -16.17583555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9017: real time    0.9027
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9157: real time    0.9267

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.9991815E-04  (-0.2220858E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2041014 magnetization 

 Broyden mixing:
  rms(total) = 0.76078E-02    rms(broyden)= 0.76078E-02
  rms(prec ) = 0.81375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7028
  2.5777  2.1004  1.0666  1.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -24.79063908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.60142640
  PAW double counting   =      1159.21702561     -943.59382528
  entropy T*S    EENTRO =        -0.00076962
  eigenvalues    EBANDS =        35.66284270
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17599213 eV

  energy without entropy =      -16.17522251  energy(sigma->0) =      -16.17573559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9609: real time    0.9621
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9656: real time    0.9765

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.7926068E-05  (-0.5882716E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2041014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84189657
  Ewald energy   TEWEN  =      -651.03008705
  -Hartree energ DENC   =       -24.78426694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.59808600
  PAW double counting   =      1149.43893250     -933.82484712
  entropy T*S    EENTRO =        -0.00077294
  eigenvalues    EBANDS =        35.66225636
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17598420 eV

  energy without entropy =      -16.17521126  energy(sigma->0) =      -16.17572656


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9498       2 -86.0045       3 -86.0045       4 -85.9498
 
 
 
 E-fermi :   6.9206     XC(G=0):  -9.5313     alpha+bet :-11.7757


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4433      2.00000
      2      -2.8530      2.00000
      3      -0.3878      2.00000
      4       0.4906      2.00000
      5       2.6893      2.00000
      6       3.6226      2.00000
      7       3.8640      2.00000
      8       4.8475      2.00000
      9       5.8103      2.00000
     10       6.0549      2.00000
     11       8.7125     -0.00000
     12       9.1737     -0.00000
     13      10.2159     -0.00000
     14      10.2400     -0.00000
     15      10.6153     -0.00000
     16      11.0095     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3242      2.00000
      2      -2.7357      2.00000
      3      -0.7593      2.00000
      4       0.5039      2.00000
      5       2.5180      2.00000
      6       3.7077      2.00000
      7       3.8544      2.00000
      8       4.8759      2.00000
      9       5.8600      2.00000
     10       5.9714      2.00000
     11       8.8067     -0.00000
     12       9.2790     -0.00000
     13       9.7474     -0.00000
     14      10.0930     -0.00000
     15      10.5970     -0.00000
     16      10.8253     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9695      2.00000
      2      -2.3884      2.00000
      3      -1.6340      2.00000
      4       0.3596      2.00000
      5       2.2004      2.00000
      6       4.0082      2.00000
      7       4.0887      2.00000
      8       4.5543      2.00000
      9       5.9910      2.00000
     10       6.0341      2.00000
     11       8.1912     -0.00000
     12       8.2241     -0.00000
     13      10.0322     -0.00000
     14      10.1314     -0.00000
     15      10.6735     -0.00000
     16      10.9310     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3886      2.00000
      2      -2.6537      2.00000
      3      -1.8201      2.00000
      4      -0.2548      2.00000
      5       2.3593      2.00000
      6       3.7688      2.00000
      7       4.5550      2.00000
      8       4.6159      2.00000
      9       6.0824      2.00000
     10       6.0888      2.00000
     11       7.3789     -0.00558
     12       7.4166     -0.00253
     13       9.4291     -0.00000
     14       9.5462     -0.00000
     15      10.8942     -0.00000
     16      10.9114     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6019      2.00000
      2      -3.6019      2.00000
      3      -1.0766      2.00000
      4      -1.0766      2.00000
      5       2.9656      2.00000
      6       2.9656      2.00000
      7       5.0610      2.00000
      8       5.0610      2.00000
      9       5.7575      2.00000
     10       5.7575      2.00000
     11       7.2866     -0.02660
     12       7.2866     -0.02660
     13       9.0731     -0.00000
     14       9.0731     -0.00000
     15      11.0467     -0.00000
     16      11.0467     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3475      2.00000
      2      -2.7822      2.00000
      3      -0.8256      2.00000
      4       0.6072      2.00000
      5       2.4078      2.00000
      6       3.7368      2.00000
      7       3.9813      2.00000
      8       5.0963      2.00000
      9       5.8949      2.00000
     10       6.0730      2.00000
     11       8.7395     -0.00000
     12       9.2596     -0.00000
     13       9.3945     -0.00000
     14      10.4065     -0.00000
     15      10.4646     -0.00000
     16      10.6714     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2293      2.00000
      2      -2.6656      2.00000
      3      -1.0488      2.00000
      4       0.5559      2.00000
      5       2.3144      2.00000
      6       3.2569      2.00000
      7       4.5831      2.00000
      8       4.7777      2.00000
      9       5.6353      2.00000
     10       6.5270      2.01770
     11       7.9666     -0.00000
     12       9.3392     -0.00000
     13       9.7313     -0.00000
     14      10.0368     -0.00000
     15      10.6926     -0.00000
     16      11.0535     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8779      2.00000
      2      -2.3203      2.00000
      3      -1.7161      2.00000
      4       0.3318      2.00000
      5       2.2315      2.00000
      6       3.0220      2.00000
      7       4.3121      2.00000
      8       5.2449      2.00000
      9       5.3577      2.00000
     10       6.3070      2.00013
     11       7.4617     -0.00088
     12       9.2181     -0.00000
     13       9.4516     -0.00000
     14       9.9934     -0.00000
     15      10.8091     -0.00000
     16      11.5006     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3047      2.00000
      2      -2.6291      2.00000
      3      -1.7614      2.00000
      4      -0.2506      2.00000
      5       2.4313      2.00000
      6       3.3142      2.00000
      7       3.7445      2.00000
      8       4.9434      2.00000
      9       5.4020      2.00000
     10       6.1087      2.00000
     11       7.3976     -0.00381
     12       8.6220     -0.00000
     13       9.2511     -0.00000
     14       9.8890     -0.00000
     15      10.7193     -0.00000
     16      11.2192     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5356      2.00000
      2      -3.5356      2.00000
      3      -1.0343      2.00000
      4      -1.0343      2.00000
      5       2.9954      2.00000
      6       2.9954      2.00000
      7       4.0273      2.00000
      8       4.0273      2.00000
      9       5.8941      2.00000
     10       5.8941      2.00000
     11       7.7416     -0.00000
     12       7.7416     -0.00000
     13       9.7506     -0.00000
     14       9.7506     -0.00000
     15      10.6741     -0.00000
     16      10.6741     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0700      2.00000
      2      -2.6047      2.00000
      3      -1.6467      2.00000
      4       0.6046      2.00000
      5       1.9789      2.00000
      6       4.0674      2.00000
      7       4.5044      2.00000
      8       4.7488      2.00000
      9       6.1151      2.00000
     10       6.7304      2.03852
     11       8.1754     -0.00000
     12       8.2715     -0.00000
     13       9.3917     -0.00000
     14      10.0933     -0.00000
     15      10.4131     -0.00000
     16      11.0415     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9549      2.00000
      2      -2.4910      2.00000
      3      -1.7062      2.00000
      4       0.5245      2.00000
      5       2.0650      2.00000
      6       3.1122      2.00000
      7       4.4669      2.00000
      8       5.3940      2.00000
      9       5.6108      2.00000
     10       6.6177      2.05402
     11       7.4957     -0.00037
     12       9.2577     -0.00000
     13       9.3667     -0.00000
     14       9.8056     -0.00000
     15      10.7066     -0.00000
     16      11.3302     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6144      2.00000
      2      -2.1707      2.00000
      3      -1.9695      2.00000
      4       0.2399      2.00000
      5       2.3135      2.00000
      6       2.4398      2.00000
      7       3.9102      2.00000
      8       4.9118      2.00000
      9       4.9925      2.00000
     10       6.6206      2.05533
     11       7.5953     -0.00002
     12       8.7661     -0.00000
     13       9.6672     -0.00000
     14      10.7362     -0.00000
     15      10.9103     -0.00000
     16      11.8228     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0671      2.00000
      2      -2.5997      2.00000
      3      -1.6069      2.00000
      4      -0.2582      2.00000
      5       2.2719      2.00000
      6       2.7549      2.00000
      7       3.4536      2.00000
      8       3.9304      2.00000
      9       4.6879      2.00000
     10       5.8781      2.00000
     11       8.3607     -0.00000
     12       8.7766     -0.00000
     13       9.8499     -0.00000
     14      10.5604     -0.00000
     15      10.8916     -0.00000
     16      11.8340     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3591      2.00000
      2      -3.3591      2.00000
      3      -0.9329      2.00000
      4      -0.9329      2.00000
      5       2.6845      2.00000
      6       2.6845      2.00000
      7       3.3381      2.00000
      8       3.3381      2.00000
      9       5.0503      2.00000
     10       5.0503      2.00000
     11       8.9919     -0.00000
     12       8.9919     -0.00000
     13       9.7148     -0.00000
     14       9.7148     -0.00000
     15      11.5624     -0.00000
     16      11.5624     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6632      2.00000
      2      -2.6991      2.00000
      3      -2.1134      2.00000
      4       0.2338      2.00000
      5       2.0675      2.00000
      6       4.0051      2.00000
      7       4.5536      2.00000
      8       5.2927      2.00000
      9       6.2897      2.00008
     10       7.1755     -0.07020
     11       7.3689     -0.00679
     12       7.6199     -0.00001
     13       9.2161     -0.00000
     14       9.5432     -0.00000
     15      10.2777     -0.00000
     16      11.7287     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5535      2.00000
      2      -2.6312      2.00000
      3      -2.0516      2.00000
      4       0.2191      2.00000
      5       2.1637      2.00000
      6       3.3685      2.00000
      7       3.9780      2.00000
      8       5.2051      2.00000
      9       5.7370      2.00000
     10       6.7624      1.97522
     11       7.5680     -0.00005
     12       8.8936     -0.00000
     13       9.2441     -0.00000
     14       9.5749     -0.00000
     15      10.6962     -0.00000
     16      11.6481     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2334      2.00000
      2      -2.5255      2.00000
      3      -1.8476      2.00000
      4       0.0889      2.00000
      5       2.2639      2.00000
      6       2.4798      2.00000
      7       3.6524      2.00000
      8       4.1032      2.00000
      9       4.6981      2.00000
     10       6.2345      2.00001
     11       8.5420     -0.00000
     12       8.6786     -0.00000
     13       9.9182     -0.00000
     14      10.7282     -0.00000
     15      11.0193     -0.00000
     16      11.8054     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7368      2.00000
      2      -2.6710      2.00000
      3      -1.4282      2.00000
      4      -0.2803      2.00000
      5       1.8121      2.00000
      6       2.6628      2.00000
      7       2.9965      2.00000
      8       3.6067      2.00000
      9       4.3483      2.00000
     10       5.1165      2.00000
     11       8.2755     -0.00000
     12       9.1074     -0.00000
     13      10.1012     -0.00000
     14      11.7351     -0.00000
     15      11.7663     -0.00000
     16      12.2223     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.1515      2.00000
      2      -3.1515      2.00000
      3      -0.8427      2.00000
      4      -0.8427      2.00000
      5       1.9966      2.00000
      6       1.9966      2.00000
      7       3.3942      2.00000
      8       3.3942      2.00000
      9       4.3946      2.00000
     10       4.3946      2.00000
     11       8.4732     -0.00000
     12       8.4732     -0.00000
     13      11.1973     -0.00000
     14      11.1973     -0.00000
     15      12.2489     -0.00000
     16      12.2489     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3880      2.00000
      2      -3.0581      2.00000
      3      -2.0330      2.00000
      4      -0.0076      2.00000
      5       2.2751      2.00000
      6       3.6184      2.00000
      7       4.8873      2.00000
      8       6.0008      2.00000
      9       6.1681      2.00000
     10       6.3577      2.00051
     11       7.1351     -0.06224
     12       8.2368     -0.00000
     13       8.7935     -0.00000
     14       9.2574     -0.00000
     15      10.2231     -0.00000
     16      11.9586     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2829      2.00000
      2      -2.9879      2.00000
      3      -1.9524      2.00000
      4       0.0119      2.00000
      5       2.3445      2.00000
      6       3.5970      2.00000
      7       3.7252      2.00000
      8       4.7458      2.00000
      9       5.8607      2.00000
     10       7.1418     -0.06584
     11       7.5809     -0.00003
     12       8.2564     -0.00000
     13       9.3775     -0.00000
     14       9.7905     -0.00000
     15      10.6316     -0.00000
     16      11.4460     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9802      2.00000
      2      -2.8303      2.00000
      3      -1.7213      2.00000
      4      -0.0117      2.00000
      5       2.3752      2.00000
      6       2.5168      2.00000
      7       3.4560      2.00000
      8       3.7848      2.00000
      9       4.7012      2.00000
     10       5.8726      2.00000
     11       8.7226     -0.00000
     12       9.5251     -0.00000
     13       9.5844     -0.00000
     14      10.1235     -0.00000
     15      11.3046     -0.00000
     16      12.0583     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5288      2.00000
      2      -2.7813      2.00000
      3      -1.3440      2.00000
      4      -0.2836      2.00000
      5       1.6913      2.00000
      6       2.3279      2.00000
      7       2.9699      2.00000
      8       3.7844      2.00000
      9       4.1300      2.00000
     10       4.7683      2.00000
     11       8.1949     -0.00000
     12       8.7703     -0.00000
     13      11.2093     -0.00000
     14      11.4827     -0.00000
     15      11.9182     -0.00000
     16      12.6023      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0524      2.00000
      2      -3.0524      2.00000
      3      -0.8149      2.00000
      4      -0.8149      2.00000
      5       1.7446      2.00000
      6       1.7446      2.00000
      7       3.4051      2.00000
      8       3.4051      2.00000
      9       4.1939      2.00000
     10       4.1939      2.00000
     11       8.1997     -0.00000
     12       8.1997     -0.00000
     13      12.1059     -0.00000
     14      12.1059     -0.00000
     15      12.2826     -0.00000
     16      12.2826     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3072      2.00000
      2      -3.2876      2.00000
      3      -0.2685      2.00000
      4       0.7687      2.00000
      5       2.8490      2.00000
      6       3.7212      2.00000
      7       3.7560      2.00000
      8       5.0015      2.00000
      9       5.5081      2.00000
     10       6.4861      2.00880
     11       8.5732     -0.00000
     12       8.7739     -0.00000
     13       9.6041     -0.00000
     14      10.3078     -0.00000
     15      10.4388     -0.00000
     16      10.9054     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1881      2.00000
      2      -3.1699      2.00000
      3      -0.6350      2.00000
      4       0.6644      2.00000
      5       2.7218      2.00000
      6       3.6908      2.00000
      7       3.9531      2.00000
      8       5.0522      2.00000
      9       5.6872      2.00000
     10       6.2734      2.00005
     11       8.7906     -0.00000
     12       8.9339     -0.00000
     13       9.3536     -0.00000
     14       9.6745     -0.00000
     15      10.4877     -0.00000
     16      10.7969     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8336      2.00000
      2      -2.8206      2.00000
      3      -1.5037      2.00000
      4       0.2005      2.00000
      5       2.6595      2.00000
      6       3.9172      2.00000
      7       4.3316      2.00000
      8       5.1631      2.00000
      9       5.7213      2.00000
     10       6.0963      2.00000
     11       8.1677     -0.00000
     12       8.3609     -0.00000
     13       9.1182     -0.00000
     14       9.5021     -0.00000
     15      10.3936     -0.00000
     16      10.9222     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2529      2.00000
      2      -2.5252      2.00000
      3      -2.2426      2.00000
      4      -0.6145      2.00000
      5       3.0040      2.00000
      6       4.2614      2.00000
      7       4.6817      2.00000
      8       4.9675      2.00000
      9       5.6624      2.00000
     10       6.3040      2.00012
     11       7.2560     -0.03910
     12       7.5228     -0.00018
     13       8.7951     -0.00000
     14       9.4628     -0.00000
     15       9.6900     -0.00000
     16      10.6802     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4671      2.00000
      2      -3.4671      2.00000
      3      -1.4897      2.00000
      4      -1.4897      2.00000
      5       3.6547      2.00000
      6       3.6547      2.00000
      7       5.1168      2.00000
      8       5.1168      2.00000
      9       5.8363      2.00000
     10       5.8363      2.00000
     11       7.1623     -0.07083
     12       7.1623     -0.07083
     13       8.7622     -0.00000
     14       8.7622     -0.00000
     15      10.1793     -0.00000
     16      10.1793     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1864      2.00000
      2      -3.2790      2.00000
      3      -0.7752      2.00000
      4       0.9657      2.00000
      5       2.7284      2.00000
      6       3.9003      2.00000
      7       4.0662      2.00000
      8       5.0862      2.00000
      9       5.5312      2.00000
     10       6.1009      2.00000
     11       8.5184     -0.00000
     12       8.7181     -0.00000
     13       9.4229     -0.00000
     14       9.9375     -0.00000
     15      10.4779     -0.00000
     16      10.6963     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0685      2.00000
      2      -3.1612      2.00000
      3      -0.9807      2.00000
      4       0.7795      2.00000
      5       2.7080      2.00000
      6       3.2451      2.00000
      7       4.8162      2.00000
      8       4.8677      2.00000
      9       5.7464      2.00000
     10       6.1659      2.00000
     11       7.9722     -0.00000
     12       8.6147     -0.00000
     13       9.6552     -0.00000
     14       9.9347     -0.00000
     15      10.2292     -0.00000
     16      11.0410     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7182      2.00000
      2      -2.8115      2.00000
      3      -1.6067      2.00000
      4       0.2168      2.00000
      5       2.8117      2.00000
      6       2.9481      2.00000
      7       4.8505      2.00000
      8       5.3086      2.00000
      9       5.6777      2.00000
     10       6.0942      2.00000
     11       7.3094     -0.01908
     12       8.8065     -0.00000
     13       9.2892     -0.00000
     14       9.4344     -0.00000
     15      10.2403     -0.00000
     16      11.4663     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1474      2.00000
      2      -2.4912      2.00000
      3      -2.2413      2.00000
      4      -0.6130      2.00000
      5       3.0613      2.00000
      6       3.3188      2.00000
      7       4.6031      2.00000
      8       4.8903      2.00000
      9       5.4445      2.00000
     10       6.3381      2.00030
     11       7.4431     -0.00138
     12       8.6318     -0.00000
     13       8.6921     -0.00000
     14       9.4269     -0.00000
     15       9.7092     -0.00000
     16      10.7895     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3839      2.00000
      2      -3.3839      2.00000
      3      -1.4855      2.00000
      4      -1.4855      2.00000
      5       3.6064      2.00000
      6       3.6064      2.00000
      7       4.1600      2.00000
      8       4.1600      2.00000
      9       6.0445      2.00000
     10       6.0445      2.00000
     11       7.9114     -0.00000
     12       7.9114     -0.00000
     13       9.0357     -0.00000
     14       9.0357     -0.00000
     15      10.0216     -0.00000
     16      10.0216     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8865      2.00000
      2      -3.1304      2.00000
      3      -1.6107      2.00000
      4       0.6900      2.00000
      5       2.6545      2.00000
      6       4.2579      2.00000
      7       4.5593      2.00000
      8       5.0962      2.00000
      9       5.7151      2.00000
     10       6.2700      2.00004
     11       8.1367     -0.00000
     12       8.2863     -0.00000
     13       8.5536     -0.00000
     14      10.0226     -0.00000
     15      10.2608     -0.00000
     16      10.9988     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7720      2.00000
      2      -3.0143      2.00000
      3      -1.6605      2.00000
      4       0.5506      2.00000
      5       2.7631      2.00000
      6       3.2018      2.00000
      7       4.6115      2.00000
      8       5.2085      2.00000
      9       5.8685      2.00000
     10       6.4997      2.01125
     11       7.2779     -0.02990
     12       8.5658     -0.00000
     13       9.3194     -0.00000
     14       9.7311     -0.00000
     15      10.2247     -0.00000
     16      11.3390     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4338      2.00000
      2      -2.6718      2.00000
      3      -1.9030      2.00000
      4       0.1002      2.00000
      5       2.4065      2.00000
      6       3.0734      2.00000
      7       4.1470      2.00000
      8       4.9289      2.00000
      9       5.0803      2.00000
     10       6.8008      1.83902
     11       7.6930     -0.00000
     12       8.4577     -0.00000
     13       9.3095     -0.00000
     14       9.6363     -0.00000
     15      10.9223     -0.00000
     16      11.4789     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8922      2.00000
      2      -2.4694      2.00000
      3      -2.1080      2.00000
      4      -0.6005      2.00000
      5       2.2410      2.00000
      6       3.3725      2.00000
      7       3.8587      2.00000
      8       4.2901      2.00000
      9       4.7813      2.00000
     10       5.9462      2.00000
     11       8.4354     -0.00000
     12       8.7429     -0.00000
     13       9.3141     -0.00000
     14      10.0208     -0.00000
     15      10.5394     -0.00000
     16      11.1548     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1971      2.00000
      2      -3.1971      2.00000
      3      -1.3922      2.00000
      4      -1.3922      2.00000
      5       2.6919      2.00000
      6       2.6919      2.00000
      7       4.1746      2.00000
      8       4.1746      2.00000
      9       5.0237      2.00000
     10       5.0237      2.00000
     11       8.8144     -0.00000
     12       8.8144     -0.00000
     13       9.7418     -0.00000
     14       9.7418     -0.00000
     15      10.7178     -0.00000
     16      10.7178     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4705      2.00000
      2      -2.9852      2.00000
      3      -2.2741      2.00000
      4       0.0307      2.00000
      5       2.9252      2.00000
      6       4.3370      2.00000
      7       4.7557      2.00000
      8       5.5522      2.00000
      9       5.9431      2.00000
     10       7.0001      0.38209
     11       7.1616     -0.07079
     12       7.3754     -0.00598
     13       8.7134     -0.00000
     14       9.4754     -0.00000
     15       9.5433     -0.00000
     16      11.8049     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3618      2.00000
      2      -2.8806      2.00000
      3      -2.2414      2.00000
      4       0.0054      2.00000
      5       2.9864      2.00000
      6       3.4974      2.00000
      7       4.4371      2.00000
      8       4.9765      2.00000
      9       5.5878      2.00000
     10       6.9644      0.63867
     11       7.4850     -0.00049
     12       8.3691     -0.00000
     13       8.9426     -0.00000
     14       9.2641     -0.00000
     15      10.3398     -0.00000
     16      11.6385     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0455      2.00000
      2      -2.6094      2.00000
      3      -2.1734      2.00000
      4      -0.1612      2.00000
      5       2.3458      2.00000
      6       3.1163      2.00000
      7       4.0036      2.00000
      8       4.1818      2.00000
      9       4.6769      2.00000
     10       6.1887      2.00000
     11       8.5764     -0.00000
     12       8.7431     -0.00000
     13       9.8838     -0.00000
     14      10.0119     -0.00000
     15      10.7109     -0.00000
     16      11.2280     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5582      2.00000
      2      -2.5648      2.00000
      3      -1.8815      2.00000
      4      -0.6108      2.00000
      5       1.8042      2.00000
      6       2.6883      2.00000
      7       3.5660      2.00000
      8       4.0780      2.00000
      9       4.6131      2.00000
     10       4.9964      2.00000
     11       8.4948     -0.00000
     12       9.1956     -0.00000
     13       9.8882     -0.00000
     14      10.6702     -0.00000
     15      11.3093     -0.00000
     16      11.9244     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9945      2.00000
      2      -2.9945      2.00000
      3      -1.2605      2.00000
      4      -1.2605      2.00000
      5       1.9803      2.00000
      6       1.9803      2.00000
      7       4.0357      2.00000
      8       4.0357      2.00000
      9       4.4121      2.00000
     10       4.4121      2.00000
     11       8.6443     -0.00000
     12       8.6443     -0.00000
     13      10.5433     -0.00000
     14      10.5433     -0.00000
     15      11.8278     -0.00000
     16      11.8278     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2585      2.00000
      2      -3.0034      2.00000
      3      -2.3212      2.00000
      4      -0.4722      2.00000
      5       2.9097      2.00000
      6       4.4193      2.00000
      7       5.0035      2.00000
      8       6.1001      2.00000
      9       6.1032      2.00000
     10       6.5091      2.01322
     11       7.0921     -0.00661
     12       7.7406     -0.00000
     13       8.4445     -0.00000
     14       8.9256     -0.00000
     15       9.3110     -0.00000
     16      11.3720     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1533      2.00000
      2      -2.9208      2.00000
      3      -2.2508      2.00000
      4      -0.4482      2.00000
      5       2.9389      2.00000
      6       3.8241      2.00000
      7       4.3305      2.00000
      8       4.9691      2.00000
      9       5.5865      2.00000
     10       6.9278      0.93860
     11       7.6307     -0.00001
     12       8.2799     -0.00000
     13       8.7601     -0.00000
     14       9.6852     -0.00000
     15      10.0101     -0.00000
     16      11.1889     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8504      2.00000
      2      -2.7277      2.00000
      3      -2.0471      2.00000
      4      -0.4492      2.00000
      5       2.3984      2.00000
      6       3.1352      2.00000
      7       3.5270      2.00000
      8       4.4001      2.00000
      9       4.6944      2.00000
     10       5.5681      2.00000
     11       8.7679     -0.00000
     12       9.4560     -0.00000
     13       9.8865     -0.00000
     14      10.1958     -0.00000
     15      10.4883     -0.00000
     16      11.4969     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3984      2.00000
      2      -2.6509      2.00000
      3      -1.6824      2.00000
      4      -0.6675      2.00000
      5       1.7401      2.00000
      6       2.3761      2.00000
      7       3.3098      2.00000
      8       4.0736      2.00000
      9       4.4134      2.00000
     10       4.6505      2.00000
     11       8.5890     -0.00000
     12       9.3523     -0.00000
     13      10.3609     -0.00000
     14      11.2101     -0.00000
     15      11.3613     -0.00000
     16      11.9284     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9207      2.00000
      2      -2.9207      2.00000
      3      -1.1551      2.00000
      4      -1.1551      2.00000
      5       1.7745      2.00000
      6       1.7745      2.00000
      7       3.5650      2.00000
      8       3.5650      2.00000
      9       4.4120      2.00000
     10       4.4120      2.00000
     11       8.7529     -0.00000
     12       8.7529     -0.00000
     13      10.8859     -0.00000
     14      10.8859     -0.00000
     15      12.1976     -0.00000
     16      12.1976     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5867      2.00000
      2      -2.6468      2.00000
      3      -2.2210      2.00000
      4      -0.4075      2.00000
      5       2.5835      2.00000
      6       4.6068      2.00000
      7       4.9100      2.00000
      8       5.5114      2.00000
      9       6.2622      2.00003
     10       7.3824     -0.00521
     11       7.4601     -0.00091
     12       7.5848     -0.00003
     13       8.3693     -0.00000
     14       9.0552     -0.00000
     15       9.6792     -0.00000
     16      10.7734     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4761      2.00000
      2      -2.5471      2.00000
      3      -2.1933      2.00000
      4      -0.4012      2.00000
      5       2.6434      2.00000
      6       3.4491      2.00000
      7       4.8780      2.00000
      8       5.3782      2.00000
      9       5.7384      2.00000
     10       6.6465      2.06561
     11       7.3082     -0.01944
     12       8.7895     -0.00000
     13       9.1965     -0.00000
     14       9.3957     -0.00000
     15       9.9798     -0.00000
     16      10.9245     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1526      2.00000
      2      -2.3441      2.00000
      3      -2.0986      2.00000
      4      -0.4522      2.00000
      5       2.2578      2.00000
      6       3.0912      2.00000
      7       3.7935      2.00000
      8       4.3163      2.00000
      9       5.1446      2.00000
     10       5.7630      2.00000
     11       8.4819     -0.00000
     12       8.9756     -0.00000
     13      10.0181     -0.00000
     14      10.4519     -0.00000
     15      10.6630     -0.00000
     16      11.5044     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6479      2.00000
      2      -2.5218      2.00000
      3      -1.6851      2.00000
      4      -0.6903      2.00000
      5       1.8781      2.00000
      6       2.8210      2.00000
      7       3.3831      2.00000
      8       3.6572      2.00000
      9       4.5497      2.00000
     10       4.9032      2.00000
     11       8.9293     -0.00000
     12       9.7448     -0.00000
     13       9.8776     -0.00000
     14      10.9176     -0.00000
     15      11.3523     -0.00000
     16      11.7172     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0433      2.00000
      2      -3.0433      2.00000
      3      -1.1408      2.00000
      4      -1.1408      2.00000
      5       2.0990      2.00000
      6       2.0990      2.00000
      7       3.5816      2.00000
      8       3.5816      2.00000
      9       4.3642      2.00000
     10       4.3642      2.00000
     11       9.2765     -0.00000
     12       9.2765     -0.00000
     13      10.8160     -0.00000
     14      10.8160     -0.00000
     15      11.3640     -0.00000
     16      11.3640     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9821      2.00000
      2      -2.8590      2.00000
      3      -1.4604      2.00000
      4       0.0886      2.00000
      5       2.3978      2.00000
      6       4.1396      2.00000
      7       4.4393      2.00000
      8       5.9780      2.00000
      9       6.0081      2.00000
     10       6.6074      2.04928
     11       8.3678     -0.00000
     12       8.4423     -0.00000
     13       8.7428     -0.00000
     14       9.6691     -0.00000
     15       9.6993     -0.00000
     16      10.7039     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8664      2.00000
      2      -2.7464      2.00000
      3      -1.5254      2.00000
      4       0.0228      2.00000
      5       2.4792      2.00000
      6       3.1868      2.00000
      7       4.8789      2.00000
      8       5.4630      2.00000
      9       5.9150      2.00000
     10       6.8378      1.63869
     11       7.4753     -0.00063
     12       8.6527     -0.00000
     13       9.4341     -0.00000
     14       9.6438     -0.00000
     15       9.9963     -0.00000
     16      10.9875     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5239      2.00000
      2      -2.4162      2.00000
      3      -1.8286      2.00000
      4      -0.2043      2.00000
      5       2.4078      2.00000
      6       2.9368      2.00000
      7       3.9476      2.00000
      8       4.9490      2.00000
      9       5.6376      2.00000
     10       6.2495      2.00002
     11       7.4295     -0.00189
     12       9.3406     -0.00000
     13       9.5995     -0.00000
     14       9.8936     -0.00000
     15      10.9135     -0.00000
     16      11.2468     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9721      2.00000
      2      -2.4702      2.00000
      3      -1.8920      2.00000
      4      -0.6294      2.00000
      5       2.3784      2.00000
      6       3.3295      2.00000
      7       3.6265      2.00000
      8       3.9709      2.00000
      9       4.8885      2.00000
     10       5.3769      2.00000
     11       8.2544     -0.00000
     12       9.5737     -0.00000
     13      10.0421     -0.00000
     14      10.3261     -0.00000
     15      10.5880     -0.00000
     16      11.3832     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2535      2.00000
      2      -3.2535      2.00000
      3      -1.2482      2.00000
      4      -1.2482      2.00000
      5       2.8375      2.00000
      6       2.8375      2.00000
      7       3.8761      2.00000
      8       3.8761      2.00000
      9       4.6139      2.00000
     10       4.6139      2.00000
     11       9.2413     -0.00000
     12       9.2413     -0.00000
     13       9.9508     -0.00000
     14       9.9508     -0.00000
     15      11.1988     -0.00000
     16      11.1988     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2365      2.00000
      2      -3.1376      2.00000
      3      -0.6195      2.00000
      4       0.5319      2.00000
      5       2.5479      2.00000
      6       3.8391      2.00000
      7       3.8686      2.00000
      8       5.6686      2.00000
      9       5.6753      2.00000
     10       6.5011      2.01152
     11       8.6718     -0.00000
     12       8.9708     -0.00000
     13       9.3869     -0.00000
     14       9.5661     -0.00000
     15      10.3333     -0.00000
     16      10.7684     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1181      2.00000
      2      -3.0217      2.00000
      3      -0.8598      2.00000
      4       0.4123      2.00000
      5       2.5702      2.00000
      6       3.3354      2.00000
      7       4.4891      2.00000
      8       4.8497      2.00000
      9       6.2404      2.00002
     10       6.5651      2.03063
     11       8.1566     -0.00000
     12       9.0227     -0.00000
     13       9.2449     -0.00000
     14       9.8221     -0.00000
     15      10.1625     -0.00000
     16      11.0401     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7660      2.00000
      2      -2.6789      2.00000
      3      -1.5625      2.00000
      4       0.0525      2.00000
      5       2.6155      2.00000
      6       3.2911      2.00000
      7       4.3522      2.00000
      8       5.1545      2.00000
      9       5.5978      2.00000
     10       6.5465      2.02375
     11       7.4814     -0.00053
     12       8.8090     -0.00000
     13       9.5431     -0.00000
     14       9.5914     -0.00000
     15      10.2660     -0.00000
     16      11.2858     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1909      2.00000
      2      -2.5067      2.00000
      3      -2.1149      2.00000
      4      -0.6041      2.00000
      5       2.8736      2.00000
      6       3.7026      2.00000
      7       4.2412      2.00000
      8       4.8970      2.00000
      9       5.3543      2.00000
     10       5.8290      2.00000
     11       7.1816     -0.06914
     12       8.5782     -0.00000
     13       9.2236     -0.00000
     14       9.9014     -0.00000
     15      10.3415     -0.00000
     16      10.9519     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4180      2.00000
      2      -3.4180      2.00000
      3      -1.3963      2.00000
      4      -1.3963      2.00000
      5       3.4727      2.00000
      6       3.4727      2.00000
      7       4.4659      2.00000
      8       4.4659      2.00000
      9       5.3687      2.00000
     10       5.3687      2.00000
     11       7.6152     -0.00001
     12       7.6152     -0.00001
     13      10.0129     -0.00000
     14      10.0129     -0.00000
     15      10.2837     -0.00000
     16      10.2837     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9478      2.00000
      2      -4.0113      2.00000
      3       0.0556      2.00000
      4       0.6283      2.00000
      5       3.7436      2.00000
      6       4.1044      2.00000
      7       4.2188      2.00000
      8       4.5698      2.00000
      9       4.9252      2.00000
     10       6.2791      2.00006
     11       8.0357     -0.00000
     12       8.7639     -0.00000
     13       9.6867     -0.00000
     14      10.3208     -0.00000
     15      10.4711     -0.00000
     16      10.6384     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8288      2.00000
      2      -3.8931      2.00000
      3      -0.2997      2.00000
      4       0.3640      2.00000
      5       3.7194      2.00000
      6       3.9369      2.00000
      7       4.5256      2.00000
      8       4.6850      2.00000
      9       5.1364      2.00000
     10       6.4045      2.00160
     11       7.8769     -0.00000
     12       9.0457     -0.00000
     13       9.4143     -0.00000
     14       9.6988     -0.00000
     15      10.4146     -0.00000
     16      10.4774     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4746      2.00000
      2      -3.5417      2.00000
      3      -1.1550      2.00000
      4      -0.3544      2.00000
      5       3.8502      2.00000
      6       4.0932      2.00000
      7       4.9096      2.00000
      8       5.0042      2.00000
      9       5.5884      2.00000
     10       6.6788      2.07084
     11       7.2986     -0.02243
     12       8.2984     -0.00000
     13       8.5691     -0.00000
     14       9.0866     -0.00000
     15       9.7717     -0.00000
     16      10.1145     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8946      2.00000
      2      -2.9701      2.00000
      3      -2.1596      2.00000
      4      -1.2839      2.00000
      5       4.3053      2.00000
      6       4.5559      2.00000
      7       5.3184      2.00000
      8       5.4334      2.00000
      9       5.9007      2.00000
     10       6.2344      2.00001
     11       7.3437     -0.01081
     12       7.3795     -0.00551
     13       7.8272     -0.00000
     14       8.3027     -0.00000
     15       8.9148     -0.00000
     16       9.1186     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.1112      2.00000
      2      -3.1112      2.00000
      3      -2.1932      2.00000
      4      -2.1932      2.00000
      5       4.9513      2.00000
      6       4.9513      2.00000
      7       5.2630      2.00000
      8       5.2630      2.00000
      9       6.0021      2.00000
     10       6.0021      2.00000
     11       7.2222     -0.05456
     12       7.2222     -0.05456
     13       7.9370     -0.00000
     14       7.9370     -0.00000
     15       8.4408     -0.00000
     16       8.4408     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8166      2.00000
      2      -3.9822      2.00000
      3      -0.5133      2.00000
      4       0.6439      2.00000
      5       3.8016      2.00000
      6       4.2601      2.00000
      7       4.4462      2.00000
      8       4.9622      2.00000
      9       4.9805      2.00000
     10       6.1907      2.00000
     11       7.3634     -0.00755
     12       8.8941     -0.00000
     13       9.5819     -0.00000
     14       9.8133     -0.00000
     15      10.3385     -0.00000
     16      10.7003     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6989      2.00000
      2      -3.8643      2.00000
      3      -0.6943      2.00000
      4       0.3559      2.00000
      5       3.4805      2.00000
      6       3.9622      2.00000
      7       4.4722      2.00000
      8       5.3153      2.00000
      9       5.5515      2.00000
     10       6.3239      2.00020
     11       7.2939     -0.02401
     12       8.1754     -0.00000
     13       9.5575     -0.00000
     14       9.8727     -0.00000
     15      10.3753     -0.00000
     16      10.6061     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3492      2.00000
      2      -3.5140      2.00000
      3      -1.2746      2.00000
      4      -0.3708      2.00000
      5       3.1172      2.00000
      6       4.2990      2.00000
      7       4.4429      2.00000
      8       5.7836      2.00000
      9       5.9782      2.00000
     10       6.5249      2.01715
     11       7.0033      0.36207
     12       7.4706     -0.00070
     13       8.7623     -0.00000
     14       9.3628     -0.00000
     15       9.8455     -0.00000
     16      10.8632     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7799      2.00000
      2      -2.9444      2.00000
      3      -2.1317      2.00000
      4      -1.2811      2.00000
      5       3.3256      2.00000
      6       4.6745      2.00000
      7       4.8107      2.00000
      8       5.1907      2.00000
      9       6.0876      2.00000
     10       6.3337      2.00027
     11       7.2237     -0.05388
     12       7.5470     -0.00009
     13       8.3481     -0.00000
     14       8.6830     -0.00000
     15       8.9611     -0.00000
     16      10.0467     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0207      2.00000
      2      -3.0207      2.00000
      3      -2.1767      2.00000
      4      -2.1767      2.00000
      5       3.9680      2.00000
      6       3.9680      2.00000
      7       5.3823      2.00000
      8       5.3823      2.00000
      9       5.7872      2.00000
     10       5.7872      2.00000
     11       7.7090     -0.00000
     12       7.7090     -0.00000
     13       8.2629     -0.00000
     14       8.2629     -0.00000
     15       9.0611     -0.00000
     16       9.0611     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5065      2.00000
      2      -3.7966      2.00000
      3      -1.3706      2.00000
      4       0.0585      2.00000
      5       4.0775      2.00000
      6       4.6256      2.00000
      7       5.0097      2.00000
      8       5.1802      2.00000
      9       5.6549      2.00000
     10       6.2795      2.00006
     11       6.7138      2.05663
     12       8.3065     -0.00000
     13       8.4612     -0.00000
     14       9.6912     -0.00000
     15       9.8959     -0.00000
     16      10.5057     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3922      2.00000
      2      -3.6808      2.00000
      3      -1.4065      2.00000
      4      -0.0770      2.00000
      5       3.5125      2.00000
      6       3.9121      2.00000
      7       4.6883      2.00000
      8       5.9605      2.00000
      9       6.2780      2.00005
     10       6.4028      2.00154
     11       6.6467      2.06567
     12       7.3633     -0.00756
     13       8.6985     -0.00000
     14       9.8483     -0.00000
     15      10.1903     -0.00000
     16      10.7953     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0550      2.00000
      2      -3.3381      2.00000
      3      -1.6069      2.00000
      4      -0.5351      2.00000
      5       2.6658      2.00000
      6       3.5454      2.00000
      7       4.7108      2.00000
      8       5.2306      2.00000
      9       6.1757      2.00000
     10       6.6970      2.06686
     11       6.7253      2.04496
     12       7.8161     -0.00000
     13       8.7084     -0.00000
     14       9.5814     -0.00000
     15      10.6051     -0.00000
     16      11.1905     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5159      2.00000
      2      -2.7861      2.00000
      3      -2.1161      2.00000
      4      -1.2629      2.00000
      5       2.4647      2.00000
      6       3.6352      2.00000
      7       3.8966      2.00000
      8       5.2400      2.00000
      9       5.4396      2.00000
     10       6.3870      2.00106
     11       7.2209     -0.05514
     12       8.4048     -0.00000
     13       8.9690     -0.00000
     14       9.6864     -0.00000
     15       9.9056     -0.00000
     16      11.4603     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8278      2.00000
      2      -2.8278      2.00000
      3      -2.0649      2.00000
      4      -2.0649      2.00000
      5       2.9048      2.00000
      6       2.9048      2.00000
      7       4.3728      2.00000
      8       4.3728      2.00000
      9       5.9140      2.00000
     10       5.9140      2.00000
     11       7.9060     -0.00000
     12       7.9060     -0.00000
     13       9.3298     -0.00000
     14       9.3298     -0.00000
     15      10.6811     -0.00000
     16      10.6811     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0730      2.00000
      2      -3.5386      2.00000
      3      -2.1189      2.00000
      4      -0.7048      2.00000
      5       4.4722      2.00000
      6       5.1414      2.00000
      7       5.4714      2.00000
      8       5.5133      2.00000
      9       6.1670      2.00000
     10       6.2155      2.00001
     11       6.9181      1.02063
     12       7.3605     -0.00796
     13       7.5421     -0.00010
     14       8.9332     -0.00000
     15       8.9801     -0.00000
     16      10.1033     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9650      2.00000
      2      -3.4258      2.00000
      3      -2.0873      2.00000
      4      -0.7214      2.00000
      5       3.8639      2.00000
      6       4.0173      2.00000
      7       5.1118      2.00000
      8       5.5511      2.00000
      9       6.0764      2.00000
     10       6.4507      2.00442
     11       6.9050      1.13170
     12       7.4715     -0.00069
     13       8.3425     -0.00000
     14       9.0972     -0.00000
     15       9.8922     -0.00000
     16      10.5235     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6514      2.00000
      2      -3.0948      2.00000
      3      -2.0535      2.00000
      4      -0.8589      2.00000
      5       2.6831      2.00000
      6       3.1878      2.00000
      7       4.1870      2.00000
      8       5.2987      2.00000
      9       5.4692      2.00000
     10       6.2924      2.00008
     11       6.8693      1.41877
     12       8.7076     -0.00000
     13       9.4898     -0.00000
     14       9.8865     -0.00000
     15      10.6812     -0.00000
     16      11.0779     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1708      2.00000
      2      -2.5747      2.00000
      3      -2.1906      2.00000
      4      -1.2766      2.00000
      5       2.0824      2.00000
      6       2.8103      2.00000
      7       3.1688      2.00000
      8       4.3166      2.00000
      9       5.6700      2.00000
     10       6.2792      2.00006
     11       7.3527     -0.00921
     12       8.7297     -0.00000
     13       9.7120     -0.00000
     14      10.5476     -0.00000
     15      11.1507     -0.00000
     16      11.8283     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6229      2.00000
      2      -2.6229      2.00000
      3      -1.9145      2.00000
      4      -1.9145      2.00000
      5       2.2143      2.00000
      6       2.2143      2.00000
      7       3.4380      2.00000
      8       3.4380      2.00000
      9       6.0574      2.00000
     10       6.0574      2.00000
     11       8.0207     -0.00000
     12       8.0207     -0.00000
     13      10.0764     -0.00000
     14      10.0764     -0.00000
     15      11.9556     -0.00000
     16      11.9556     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8883      2.00000
      2      -3.3014      2.00000
      3      -2.3748      2.00000
      4      -1.1997      2.00000
      5       4.4215      2.00000
      6       5.3294      2.00000
      7       5.7744      2.00000
      8       5.8593      2.00000
      9       6.4000      2.00144
     10       6.5593      2.02837
     11       6.8094      1.79848
     12       7.2171     -0.05685
     13       7.6217     -0.00001
     14       8.1296     -0.00000
     15       8.3528     -0.00000
     16       9.5486     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7832      2.00000
      2      -3.1933      2.00000
      3      -2.3260      2.00000
      4      -1.1724      2.00000
      5       3.9077      2.00000
      6       4.3865      2.00000
      7       4.8972      2.00000
      8       5.3883      2.00000
      9       6.1486      2.00000
     10       6.5320      2.01915
     11       6.8720      1.39822
     12       7.9697     -0.00000
     13       8.1942     -0.00000
     14       8.9698     -0.00000
     15       9.5671     -0.00000
     16       9.8826     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4809      2.00000
      2      -2.8800      2.00000
      3      -2.2275      2.00000
      4      -1.1585      2.00000
      5       2.7505      2.00000
      6       3.2275      2.00000
      7       3.9317      2.00000
      8       4.8787      2.00000
      9       5.1632      2.00000
     10       6.4692      2.00640
     11       7.1721     -0.07060
     12       8.9402     -0.00000
     13       9.6687     -0.00000
     14       9.9087     -0.00000
     15      10.8208     -0.00000
     16      11.0933     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0309      2.00000
      2      -2.4285      2.00000
      3      -2.2079      2.00000
      4      -1.3424      2.00000
      5       2.0488      2.00000
      6       2.5304      2.00000
      7       2.9484      2.00000
      8       3.7316      2.00000
      9       5.5533      2.00000
     10       6.3672      2.00065
     11       7.6273     -0.00001
     12       8.7037     -0.00000
     13      10.2331     -0.00000
     14      11.0683     -0.00000
     15      11.2171     -0.00000
     16      11.9314     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5601      2.00000
      2      -2.5601      2.00000
      3      -1.8010      2.00000
      4      -1.8010      2.00000
      5       2.0408      2.00000
      6       2.0408      2.00000
      7       2.9667      2.00000
      8       2.9667      2.00000
      9       6.0216      2.00000
     10       6.0216      2.00000
     11       8.1806     -0.00000
     12       8.1806     -0.00000
     13      10.6201     -0.00000
     14      10.6201     -0.00000
     15      11.8475     -0.00000
     16      11.8475     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2580      2.00000
      2      -3.2572      2.00000
      3      -1.9834      2.00000
      4      -1.0080      2.00000
      5       4.0825      2.00000
      6       4.8985      2.00000
      7       5.3737      2.00000
      8       5.8034      2.00000
      9       6.5141      2.01438
     10       6.9638      0.64344
     11       7.2754     -0.03088
     12       7.5939     -0.00002
     13       7.6714     -0.00000
     14       8.4522     -0.00000
     15       8.6326     -0.00000
     16       9.3169     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1468      2.00000
      2      -3.1492      2.00000
      3      -1.9565      2.00000
      4      -1.0079      2.00000
      5       3.5537      2.00000
      6       4.2745      2.00000
      7       4.7260      2.00000
      8       5.7200      2.00000
      9       6.3479      2.00039
     10       6.9199      1.00582
     11       6.9717      0.58231
     12       7.6250     -0.00001
     13       8.5528     -0.00000
     14       8.7578     -0.00000
     15       9.5227     -0.00000
     16      10.1042     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8212      2.00000
      2      -2.8357      2.00000
      3      -1.9481      2.00000
      4      -1.0779      2.00000
      5       2.5843      2.00000
      6       3.3647      2.00000
      7       4.3214      2.00000
      8       4.6823      2.00000
      9       5.2468      2.00000
     10       6.8519      1.54462
     11       7.4468     -0.00126
     12       8.4532     -0.00000
     13       9.0409     -0.00000
     14      10.2394     -0.00000
     15      10.3717     -0.00000
     16      11.3551     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3116      2.00000
      2      -2.3565      2.00000
      3      -2.1677      2.00000
      4      -1.3415      2.00000
      5       2.1798      2.00000
      6       2.7999      2.00000
      7       3.2101      2.00000
      8       3.9445      2.00000
      9       5.2709      2.00000
     10       6.4714      2.00668
     11       7.8929     -0.00000
     12       8.5308     -0.00000
     13       9.9653     -0.00000
     14      10.7911     -0.00000
     15      11.3981     -0.00000
     16      11.5208     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6979      2.00000
      2      -2.6979      2.00000
      3      -1.8053      2.00000
      4      -1.8053      2.00000
      5       2.3813      2.00000
      6       2.3813      2.00000
      7       3.1343      2.00000
      8       3.1343      2.00000
      9       5.8699      2.00000
     10       5.8699      2.00000
     11       8.2958     -0.00000
     12       8.2958     -0.00000
     13      10.7569     -0.00000
     14      10.7569     -0.00000
     15      11.3594     -0.00000
     16      11.3594     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6475      2.00000
      2      -3.5767      2.00000
      3      -1.1606      2.00000
      4      -0.3548      2.00000
      5       3.8129      2.00000
      6       4.4509      2.00000
      7       4.6985      2.00000
      8       5.4297      2.00000
      9       5.8979      2.00000
     10       6.8837      1.30631
     11       7.8324     -0.00000
     12       8.4109     -0.00000
     13       8.6371     -0.00000
     14       8.8645     -0.00000
     15       9.5031     -0.00000
     16       9.6480     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5315      2.00000
      2      -3.4638      2.00000
      3      -1.2079      2.00000
      4      -0.4509      2.00000
      5       3.3393      2.00000
      6       4.0688      2.00000
      7       4.3704      2.00000
      8       5.6234      2.00000
      9       6.5095      2.01331
     10       6.9288      0.93031
     11       7.5051     -0.00029
     12       7.7823     -0.00000
     13       8.4318     -0.00000
     14       8.9935     -0.00000
     15       9.9589     -0.00000
     16      10.4639     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1881      2.00000
      2      -3.1321      2.00000
      3      -1.4763      2.00000
      4      -0.7627      2.00000
      5       2.7619      2.00000
      6       3.4015      2.00000
      7       4.4431      2.00000
      8       5.2555      2.00000
      9       5.8754      2.00000
     10       6.9010      1.16459
     11       7.2231     -0.05416
     12       8.2585     -0.00000
     13       8.5951     -0.00000
     14       9.1821     -0.00000
     15      10.8536     -0.00000
     16      11.0681     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6340      2.00000
      2      -2.6089      2.00000
      3      -2.1096      2.00000
      4      -1.2752      2.00000
      5       2.6866      2.00000
      6       3.3053      2.00000
      7       4.0718      2.00000
      8       4.6708      2.00000
      9       5.1825      2.00000
     10       6.4747      2.00712
     11       7.6046     -0.00001
     12       8.5662     -0.00000
     13       8.7561     -0.00000
     14      10.1152     -0.00000
     15      10.2607     -0.00000
     16      11.4553     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9112      2.00000
      2      -2.9112      2.00000
      3      -1.9400      2.00000
      4      -1.9400      2.00000
      5       3.1322      2.00000
      6       3.1322      2.00000
      7       3.8942      2.00000
      8       3.8942      2.00000
      9       5.7402      2.00000
     10       5.7402      2.00000
     11       8.1871     -0.00000
     12       8.1871     -0.00000
     13       9.4203     -0.00000
     14       9.4203     -0.00000
     15      11.0531     -0.00000
     16      11.0531     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8894      2.00000
      2      -3.8681      2.00000
      3      -0.2945      2.00000
      4       0.2725      2.00000
      5       3.6707      2.00000
      6       4.1710      2.00000
      7       4.2805      2.00000
      8       5.0905      2.00000
      9       5.0930      2.00000
     10       6.5332      2.01951
     11       8.4530     -0.00000
     12       8.5516     -0.00000
     13       9.4587     -0.00000
     14       9.7414     -0.00000
     15       9.8448     -0.00000
     16      10.3889     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7709      2.00000
      2      -3.7515      2.00000
      3      -0.5135      2.00000
      4       0.0565      2.00000
      5       3.4727      2.00000
      6       4.1146      2.00000
      7       4.2106      2.00000
      8       4.7618      2.00000
      9       6.0344      2.00000
     10       6.6529      2.06754
     11       8.0423     -0.00000
     12       8.5747     -0.00000
     13       8.6618     -0.00000
     14       9.6839     -0.00000
     15      10.1053     -0.00000
     16      10.5336     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4185      2.00000
      2      -3.4060      2.00000
      3      -1.2060      2.00000
      4      -0.4869      2.00000
      5       3.2955      2.00000
      6       3.9442      2.00000
      7       4.4422      2.00000
      8       5.2622      2.00000
      9       6.1301      2.00000
     10       6.8172      1.75864
     11       7.5651     -0.00005
     12       7.7862     -0.00000
     13       8.2879     -0.00000
     14       9.2504     -0.00000
     15       9.7353     -0.00000
     16      11.0786     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8430      2.00000
      2      -2.8487      2.00000
      3      -2.1425      2.00000
      4      -1.2648      2.00000
      5       3.5122      2.00000
      6       4.2771      2.00000
      7       4.9555      2.00000
      8       5.1518      2.00000
      9       5.5327      2.00000
     10       6.4676      2.00620
     11       7.0440      0.14497
     12       8.0263     -0.00000
     13       8.2912     -0.00000
     14       8.7256     -0.00000
     15       9.0429     -0.00000
     16      10.4963     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0701      2.00000
      2      -3.0701      2.00000
      3      -2.1015      2.00000
      4      -2.1015      2.00000
      5       4.1470      2.00000
      6       4.1470      2.00000
      7       4.9587      2.00000
      8       4.9587      2.00000
      9       5.7330      2.00000
     10       5.7330      2.00000
     11       7.4873     -0.00046
     12       7.4873     -0.00046
     13       8.4521     -0.00000
     14       8.4521     -0.00000
     15       9.5441     -0.00000
     16       9.5441     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.667 -67.131   0.031  -0.007  -0.000   0.049  -0.011  -0.000
-67.131 116.030  -0.051   0.012   0.000  -0.082   0.019   0.000
  0.031  -0.051   9.167   0.001  -0.000  14.598   0.002  -0.000
 -0.007   0.012   0.001   9.169   0.000   0.002  14.602   0.000
 -0.000   0.000  -0.000   0.000   9.168  -0.000   0.000  14.600
  0.049  -0.082  14.598   0.002  -0.000  23.257   0.003  -0.000
 -0.011   0.019   0.002  14.602   0.000   0.003  23.262   0.000
 -0.000   0.000  -0.000   0.000  14.600  -0.000   0.000  23.259
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.003  -0.001   0.004   0.000  -0.002   0.007   0.000
  0.001  -0.003  -0.002  -0.001   0.000  -0.004  -0.002   0.000
  0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.973   0.008  -0.108   0.014   0.000   0.019  -0.002  -0.000   0.000   0.000  -0.005   0.000   0.002
  0.008   0.006   0.048  -0.010  -0.000  -0.012   0.002   0.000   0.000   0.001   0.001   0.000   0.000
 -0.108   0.048   2.700  -0.004   0.000  -0.679  -0.015  -0.000   0.000   0.012  -0.046   0.000  -0.012
  0.014  -0.010  -0.004   2.570   0.000  -0.016  -0.660   0.000  -0.000   0.041  -0.054  -0.000   0.001
  0.000   0.000   0.000   0.000   2.713   0.000  -0.000  -0.698   0.114   0.000   0.000   0.013   0.000
  0.019  -0.012  -0.679  -0.016  -0.000   0.202   0.008   0.000   0.000  -0.003   0.011   0.000   0.003
 -0.002   0.002  -0.015  -0.660   0.000   0.008   0.199   0.000   0.000  -0.010   0.013   0.000   0.000
  0.000   0.000   0.000   0.000  -0.698   0.000   0.000   0.210  -0.028   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.114   0.000  -0.000  -0.028   0.019   0.000  -0.000   0.002   0.000
  0.000   0.001   0.012   0.041   0.000  -0.003  -0.010   0.000   0.000   0.007  -0.000   0.000   0.000
 -0.005   0.001  -0.046  -0.054   0.000   0.011   0.013   0.000   0.000  -0.000   0.021   0.000  -0.001
  0.000  -0.000   0.000   0.000   0.013   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.012   0.001   0.000   0.003   0.000   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0110
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1118: real time    0.1118
    FORCOR:  cpu time    0.0028: real time    0.0028
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.84190    -7.84190    -7.84190
  Ewald    -211.96871  -225.66114  -213.40071    -0.00000    -0.42257    -0.00000
  Hartree    10.70594     5.63291     8.44439    -0.00000    -0.56787    -0.00000
  E(xc)     -80.18608   -80.21727   -80.00347    -0.00000    -0.05511    -0.00000
  Local    -106.97547   -89.85667  -104.15363     0.00000     0.68919     0.00000
  n-local   332.00749   332.32264   331.36284    -0.06298     0.47585    -0.64835
  augment   -68.66181   -68.89990   -68.65495    -0.00000    -0.08389    -0.00000
  Kinetic   133.30186   134.61284   136.25895     0.76830     0.00496     0.13746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.38132     0.09150     2.01152     0.00000     0.04055     0.00000
  in kB       5.02408     1.20561    26.50270     0.00000     0.53432     0.00000
  external pressure =       10.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.60
      direct lattice vectors                 reciprocal lattice vectors
     4.305305799  0.000000000  0.000000000     0.232271538  0.000000000  0.000000000
     0.000000000  4.512547820 -0.745658399     0.000000000  0.220207877 -0.008450818
     0.000000000  0.238692430  6.219747299     0.000000000  0.026399763  0.159765104

  length of vectors
     4.305305799  4.573739638  6.224325710     0.232271538  0.220369974  0.161931578


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.334E-13 0.761E+01 -.105E+02   -.203E-14 -.119E+02 0.113E+02   0.000E+00 0.437E+01 -.628E+00   -.104E-14 0.387E-02 -.319E-02
   -.214E-13 -.944E+01 -.128E+02   0.610E-14 0.132E+02 0.148E+02   0.000E+00 -.378E+01 -.199E+01   0.122E-14 -.348E-02 -.316E-02
   -.403E-13 0.944E+01 0.128E+02   -.222E-14 -.132E+02 -.148E+02   0.000E+00 0.378E+01 0.199E+01   -.211E-14 0.348E-02 0.316E-02
   -.137E-13 -.761E+01 0.105E+02   -.206E-14 0.119E+02 -.113E+02   0.000E+00 -.437E+01 0.628E+00   -.246E-15 -.387E-02 0.319E-02
 -----------------------------------------------------------------------------------------------
   -.109E-12 0.398E-06 0.172E-04   -.218E-15 0.178E-14 -.178E-14   0.000E+00 -.888E-15 -.222E-15   -.217E-14 0.418E-08 0.161E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22898      3.42365      3.73616         0.000000      0.049544      0.220359
      1.07633      0.89963      4.73606        -0.000000     -0.070670     -0.060394
      3.22898      3.85161      0.73803         0.000000      0.070670      0.060394
      1.07633      1.32759      1.73793         0.000000     -0.049544     -0.220359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.17598420 eV

  energy  without entropy=      -16.17521126  energy(sigma->0) =      -16.17572656
 
 d Force = 0.2150052E-01[ 0.188E-01, 0.242E-01]  d Energy =-0.7237982E-02 0.287E-01
 d Force = 0.5118351E+01[ 0.428E+01, 0.596E+01]  d Ewald  = 0.1410269E+02-0.898E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0179: real time    0.0179
     LOOP+:  cpu time    5.8730: real time    5.9373


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0042: real time    0.0058
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8489: real time    0.8535
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8652: real time    0.8715

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1117653E-01  (-0.6702729E+00)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2011446 magnetization 

 Broyden mixing:
  rms(total) = 0.87882E-01    rms(broyden)= 0.87875E-01
  rms(prec ) = 0.15604E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -27.69433706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.59721767
  PAW double counting   =      1147.88659941     -932.27377865
  entropy T*S    EENTRO =         0.00225439
  eigenvalues    EBANDS =        27.83599139
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18716866 eV

  energy without entropy =      -16.18942305  energy(sigma->0) =      -16.18792012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0124
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9980: real time    0.9986
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0132: real time    1.0231

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.1056552E-01  (-0.3240494E-01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2277375 magnetization 

 Broyden mixing:
  rms(total) = 0.60931E-01    rms(broyden)= 0.60930E-01
  rms(prec ) = 0.10558E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -28.30660104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.64505024
  PAW double counting   =      1173.35711020     -957.74590505
  entropy T*S    EENTRO =         0.00218642
  eigenvalues    EBANDS =        28.48720601
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19773418 eV

  energy without entropy =      -16.19992060  energy(sigma->0) =      -16.19846299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0028: real time    0.0122
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9008: real time    0.9021
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9155: real time    0.9262

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.1039729E-01  (-0.1134108E-02)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2161732 magnetization 

 Broyden mixing:
  rms(total) = 0.30982E-01    rms(broyden)= 0.30982E-01
  rms(prec ) = 0.54187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5955
  0.9930  2.1980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -28.79297597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.69818387
  PAW double counting   =      1149.08200842     -933.47971587
  entropy T*S    EENTRO =         0.00213471
  eigenvalues    EBANDS =        29.04607617
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18733689 eV

  energy without entropy =      -16.18947161  energy(sigma->0) =      -16.18804846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0134
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0015: real time    1.0028
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0154: real time    1.0281

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.3788582E-02  (-0.7279533E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2052095 magnetization 

 Broyden mixing:
  rms(total) = 0.94267E-02    rms(broyden)= 0.94267E-02
  rms(prec ) = 0.10443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6061
  2.4751  1.1716  1.1716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -29.28831462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75402678
  PAW double counting   =      1125.87690578     -910.27197165
  entropy T*S    EENTRO =         0.00210447
  eigenvalues    EBANDS =        29.59843498
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18354831 eV

  energy without entropy =      -16.18565278  energy(sigma->0) =      -16.18424980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8921: real time    0.8939
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9063: real time    0.9183

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.6183403E-05  (-0.2683163E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2041542 magnetization 

 Broyden mixing:
  rms(total) = 0.61388E-02    rms(broyden)= 0.61388E-02
  rms(prec ) = 0.64406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7558
  0.9759  1.1206  2.1844  2.7422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -29.31260280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75959059
  PAW double counting   =      1131.62476504     -916.01084972
  entropy T*S    EENTRO =         0.00210795
  eigenvalues    EBANDS =        29.61929611
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18355449 eV

  energy without entropy =      -16.18566244  energy(sigma->0) =      -16.18425714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8765: real time    0.8775
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8812: real time    0.8922

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1718374E-05  (-0.2723760E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2041542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.60825430
  Ewald energy   TEWEN  =      -640.54120975
  -Hartree energ DENC   =       -29.29938474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75877984
  PAW double counting   =      1138.94479965     -923.32412445
  entropy T*S    EENTRO =         0.00211011
  eigenvalues    EBANDS =        29.59850355
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18355621 eV

  energy without entropy =      -16.18566632  energy(sigma->0) =      -16.18425958


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2969       2 -86.3162       3 -86.3163       4 -86.2969
 
 
 
 E-fermi :   6.5010     XC(G=0):  -9.3793     alpha+bet :-11.4249


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6871      2.00000
      2      -3.2078      2.00000
      3      -0.6904      2.00000
      4       0.0844      2.00000
      5       2.4374      2.00000
      6       3.3687      2.00000
      7       3.6841      2.00000
      8       4.6888      2.00000
      9       5.4814      2.00000
     10       5.7339      2.00000
     11       8.3445     -0.00000
     12       8.6074     -0.00000
     13       9.7311     -0.00000
     14       9.9129     -0.00000
     15      10.0002     -0.00000
     16      10.7985     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5682      2.00000
      2      -3.0912      2.00000
      3      -1.0469      2.00000
      4       0.0846      2.00000
      5       2.3031      2.00000
      6       3.4035      2.00000
      7       3.6516      2.00000
      8       4.7704      2.00000
      9       5.4927      2.00000
     10       5.6224      2.00000
     11       8.3883     -0.00000
     12       8.7971     -0.00000
     13       9.3109     -0.00000
     14       9.6901     -0.00000
     15      10.0251     -0.00000
     16      10.5958     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2143      2.00000
      2      -2.7467      2.00000
      3      -1.9003      2.00000
      4      -0.0768      2.00000
      5       2.0386      2.00000
      6       3.6339      2.00000
      7       3.8387      2.00000
      8       4.4423      2.00000
      9       5.6021      2.00000
     10       5.6398      2.00000
     11       7.8617     -0.00000
     12       7.9146     -0.00000
     13       9.5173     -0.00000
     14       9.8198     -0.00000
     15      10.0502     -0.00000
     16      10.4545     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6348      2.00000
      2      -2.9096      2.00000
      3      -2.1828      2.00000
      4      -0.6606      2.00000
      5       2.1845      2.00000
      6       3.5816      2.00000
      7       4.1684      2.00000
      8       4.3279      2.00000
      9       5.5673      2.00000
     10       5.6871      2.00000
     11       7.1737     -0.00002
     12       7.2510     -0.00000
     13       9.1408     -0.00000
     14       9.3193     -0.00000
     15      10.1644     -0.00000
     16      10.2315     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8511      2.00000
      2      -3.8511      2.00000
      3      -1.4537      2.00000
      4      -1.4537      2.00000
      5       2.7769      2.00000
      6       2.7769      2.00000
      7       4.6990      2.00000
      8       4.6990      2.00000
      9       5.2904      2.00000
     10       5.2904      2.00000
     11       7.1342     -0.00007
     12       7.1342     -0.00007
     13       8.8316     -0.00000
     14       8.8316     -0.00000
     15      10.3180     -0.00000
     16      10.3180     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5968      2.00000
      2      -3.1446      2.00000
      3      -1.1309      2.00000
      4       0.2228      2.00000
      5       2.2005      2.00000
      6       3.4755      2.00000
      7       3.7741      2.00000
      8       4.9754      2.00000
      9       5.5552      2.00000
     10       5.6799      2.00000
     11       8.3366     -0.00000
     12       8.7024     -0.00000
     13       9.0188     -0.00000
     14       9.9240     -0.00000
     15      10.0362     -0.00000
     16      10.2394     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4788      2.00000
      2      -3.0287      2.00000
      3      -1.3392      2.00000
      4       0.1458      2.00000
      5       2.1250      2.00000
      6       3.0369      2.00000
      7       4.3057      2.00000
      8       4.5989      2.00000
      9       5.3248      2.00000
     10       6.1218      2.02207
     11       7.6333     -0.00000
     12       8.7820     -0.00000
     13       9.3845     -0.00000
     14       9.6930     -0.00000
     15      10.0967     -0.00000
     16      10.7371     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1279      2.00000
      2      -2.6860      2.00000
      3      -1.9845      2.00000
      4      -0.1041      2.00000
      5       2.0709      2.00000
      6       2.7713      2.00000
      7       4.1730      2.00000
      8       4.9156      2.00000
      9       4.9866      2.00000
     10       5.8592      2.00006
     11       7.2598     -0.00000
     12       8.6965     -0.00000
     13       9.1805     -0.00000
     14       9.5822     -0.00000
     15      10.2112     -0.00000
     16      10.9979     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5557      2.00000
      2      -2.8871      2.00000
      3      -2.1325      2.00000
      4      -0.6619      2.00000
      5       2.2420      2.00000
      6       3.0400      2.00000
      7       3.5776      2.00000
      8       4.6326      2.00000
      9       5.0599      2.00000
     10       5.6197      2.00000
     11       7.2353     -0.00000
     12       8.2267     -0.00000
     13       8.9618     -0.00000
     14       9.4296     -0.00000
     15      10.1359     -0.00000
     16      10.7156     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7888      2.00000
      2      -3.7888      2.00000
      3      -1.4188      2.00000
      4      -1.4188      2.00000
      5       2.7840      2.00000
      6       2.7840      2.00000
      7       3.7542      2.00000
      8       3.7542      2.00000
      9       5.4993      2.00000
     10       5.4993      2.00000
     11       7.4670     -0.00000
     12       7.4670     -0.00000
     13       9.4051     -0.00000
     14       9.4051     -0.00000
     15      10.1067     -0.00000
     16      10.1067     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3369      2.00000
      2      -2.9962      2.00000
      3      -1.9082      2.00000
      4       0.2356      2.00000
      5       1.8154      2.00000
      6       3.7829      2.00000
      7       4.2687      2.00000
      8       4.5843      2.00000
      9       5.7370      2.00000
     10       6.3496      1.95641
     11       7.7883     -0.00000
     12       7.9874     -0.00000
     13       8.8590     -0.00000
     14       9.7704     -0.00000
     15       9.8306     -0.00000
     16      10.6600     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2217      2.00000
      2      -2.8830      2.00000
      3      -1.9664      2.00000
      4       0.1381      2.00000
      5       1.9002      2.00000
      6       2.8835      2.00000
      7       4.3101      2.00000
      8       5.0373      2.00000
      9       5.2843      2.00000
     10       6.2569      2.07091
     11       7.1900     -0.00001
     12       8.7255     -0.00000
     13       9.0722     -0.00000
     14       9.4315     -0.00000
     15      10.1671     -0.00000
     16      10.9073     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8809      2.00000
      2      -2.5572      2.00000
      3      -2.2352      2.00000
      4      -0.1753      2.00000
      5       2.1434      2.00000
      6       2.2259      2.00000
      7       3.7296      2.00000
      8       4.5934      2.00000
      9       4.7281      2.00000
     10       6.1671      2.03981
     11       7.3991     -0.00000
     12       8.2370     -0.00000
     13       9.3576     -0.00000
     14      10.1674     -0.00000
     15      10.5239     -0.00000
     16      11.2423     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3330      2.00000
      2      -2.8618      2.00000
      3      -2.0036      2.00000
      4      -0.6765      2.00000
      5       2.0317      2.00000
      6       2.5839      2.00000
      7       3.2149      2.00000
      8       3.7928      2.00000
      9       4.3585      2.00000
     10       5.5456      2.00000
     11       7.9666     -0.00000
     12       8.2952     -0.00000
     13       9.3897     -0.00000
     14      10.1579     -0.00000
     15      10.4583     -0.00000
     16      11.3909     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6235      2.00000
      2      -3.6235      2.00000
      3      -1.3391      2.00000
      4      -1.3391      2.00000
      5       2.4129      2.00000
      6       2.4129      2.00000
      7       3.2073      2.00000
      8       3.2073      2.00000
      9       4.7431      2.00000
     10       4.7431      2.00000
     11       8.4828     -0.00000
     12       8.4828     -0.00000
     13       9.3181     -0.00000
     14       9.3181     -0.00000
     15      11.1578     -0.00000
     16      11.1578     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9638      2.00000
      2      -3.0604      2.00000
      3      -2.3825      2.00000
      4      -0.0634      2.00000
      5       1.8361      2.00000
      6       3.8846      2.00000
      7       4.2264      2.00000
      8       5.0141      2.00000
      9       5.8469      2.00004
     10       6.8390     -0.03797
     11       7.1915     -0.00001
     12       7.2507     -0.00000
     13       8.7791     -0.00000
     14       9.2860     -0.00000
     15       9.6554     -0.00000
     16      11.2095     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8534      2.00000
      2      -2.9754      2.00000
      3      -2.3438      2.00000
      4      -0.0961      2.00000
      5       1.9385      2.00000
      6       3.0933      2.00000
      7       3.8598      2.00000
      8       4.8384      2.00000
      9       5.4628      2.00000
     10       6.4049      1.71831
     11       7.3036     -0.00000
     12       8.5216     -0.00000
     13       8.7685     -0.00000
     14       9.2115     -0.00000
     15      10.1991     -0.00000
     16      11.1325     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5308      2.00000
      2      -2.8096      2.00000
      3      -2.2211      2.00000
      4      -0.2748      2.00000
      5       2.0348      2.00000
      6       2.2615      2.00000
      7       3.4385      2.00000
      8       3.9702      2.00000
      9       4.3625      2.00000
     10       5.9478      2.00065
     11       8.0640     -0.00000
     12       8.2744     -0.00000
     13       9.5133     -0.00000
     14      10.3552     -0.00000
     15      10.5503     -0.00000
     16      11.3734     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0283      2.00000
      2      -2.9294      2.00000
      3      -1.8611      2.00000
      4      -0.6906      2.00000
      5       1.5994      2.00000
      6       2.4419      2.00000
      7       2.8418      2.00000
      8       3.4824      2.00000
      9       4.0374      2.00000
     10       4.8528      2.00000
     11       7.7591     -0.00000
     12       8.6655     -0.00000
     13       9.6982     -0.00000
     14      11.2745     -0.00000
     15      11.3850     -0.00000
     16      11.7482     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4297      2.00000
      2      -3.4297      2.00000
      3      -1.2768      2.00000
      4      -1.2768      2.00000
      5       1.7959      2.00000
      6       1.7959      2.00000
      7       3.2783      2.00000
      8       3.2783      2.00000
      9       4.0873      2.00000
     10       4.0873      2.00000
     11       8.0031     -0.00000
     12       8.0031     -0.00000
     13      10.7466     -0.00000
     14      10.7466     -0.00000
     15      11.8064     -0.00000
     16      11.8064     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7233      2.00000
      2      -3.3342      2.00000
      3      -2.3658      2.00000
      4      -0.2637      2.00000
      5       1.9756      2.00000
      6       3.5490      2.00000
      7       4.5180      2.00000
      8       5.6836      2.00000
      9       5.7439      2.00000
     10       6.0691      2.00924
     11       6.9698     -0.00452
     12       7.8619     -0.00000
     13       8.4194     -0.00000
     14       9.0342     -0.00000
     15       9.5722     -0.00000
     16      11.3996     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6168      2.00000
      2      -3.2555      2.00000
      3      -2.3020      2.00000
      4      -0.2614      2.00000
      5       2.0583      2.00000
      6       3.3108      2.00000
      7       3.6153      2.00000
      8       4.4668      2.00000
      9       5.5343      2.00000
     10       6.8013     -0.05516
     11       7.3051     -0.00000
     12       7.9573     -0.00000
     13       8.8270     -0.00000
     14       9.4353     -0.00000
     15      10.1518     -0.00000
     16      10.9921     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3088      2.00000
      2      -3.0753      2.00000
      3      -2.1227      2.00000
      4      -0.3401      2.00000
      5       2.0926      2.00000
      6       2.2737      2.00000
      7       3.2601      2.00000
      8       3.7083      2.00000
      9       4.3495      2.00000
     10       5.6364      2.00000
     11       8.1349     -0.00000
     12       9.1542     -0.00000
     13       9.2009     -0.00000
     14       9.7917     -0.00000
     15      10.8590     -0.00000
     16      11.5886     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8441      2.00000
      2      -3.0256      2.00000
      3      -1.7963      2.00000
      4      -0.6855      2.00000
      5       1.4684      2.00000
      6       2.1567      2.00000
      7       2.8291      2.00000
      8       3.6973      2.00000
      9       3.7629      2.00000
     10       4.5171      2.00000
     11       7.6620     -0.00000
     12       8.3862     -0.00000
     13      10.7573     -0.00000
     14      11.0838     -0.00000
     15      11.5374     -0.00000
     16      12.0579      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3377      2.00000
      2      -3.3377      2.00000
      3      -1.2621      2.00000
      4      -1.2621      2.00000
      5       1.5719      2.00000
      6       1.5719      2.00000
      7       3.3099      2.00000
      8       3.3099      2.00000
      9       3.8678      2.00000
     10       3.8678      2.00000
     11       7.7523     -0.00000
     12       7.7523     -0.00000
     13      11.6212     -0.00000
     14      11.6212     -0.00000
     15      11.8687     -0.00000
     16      11.8687     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5703      2.00000
      2      -3.5770      2.00000
      3      -0.5947      2.00000
      4       0.3272      2.00000
      5       2.6461      2.00000
      6       3.4857      2.00000
      7       3.5248      2.00000
      8       4.6817      2.00000
      9       5.2142      2.00000
     10       6.2513      2.07075
     11       8.1233     -0.00000
     12       8.2620     -0.00000
     13       9.0487     -0.00000
     14       9.9250     -0.00000
     15       9.9813     -0.00000
     16      10.5449     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4514      2.00000
      2      -3.4598      2.00000
      3      -0.9455      2.00000
      4       0.2357      2.00000
      5       2.5279      2.00000
      6       3.4347      2.00000
      7       3.6626      2.00000
      8       4.7998      2.00000
      9       5.3066      2.00000
     10       6.0305      2.00436
     11       8.2767     -0.00000
     12       8.5125     -0.00000
     13       8.8458     -0.00000
     14       9.3195     -0.00000
     15      10.0043     -0.00000
     16      10.5707     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0978      2.00000
      2      -3.1126      2.00000
      3      -1.7913      2.00000
      4      -0.1765      2.00000
      5       2.4338      2.00000
      6       3.6076      2.00000
      7       3.9866      2.00000
      8       4.9380      2.00000
      9       5.4223      2.00000
     10       5.6460      2.00000
     11       7.8890     -0.00000
     12       7.9438     -0.00000
     13       8.5762     -0.00000
     14       9.2936     -0.00000
     15       9.9187     -0.00000
     16      10.5183     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.5189      2.00000
      2      -2.8062      2.00000
      3      -2.5322      2.00000
      4      -0.9419      2.00000
      5       2.7350      2.00000
      6       3.9290      2.00000
      7       4.3711      2.00000
      8       4.6307      2.00000
      9       5.2787      2.00000
     10       5.7943      2.00001
     11       7.0689     -0.00044
     12       7.2263     -0.00000
     13       8.6017     -0.00000
     14       9.0375     -0.00000
     15       9.2789     -0.00000
     16      10.1388     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.7367      2.00000
      2      -3.7367      2.00000
      3      -1.7936      2.00000
      4      -1.7936      2.00000
      5       3.3675      2.00000
      6       3.3675      2.00000
      7       4.7614      2.00000
      8       4.7614      2.00000
      9       5.3535      2.00000
     10       5.3535      2.00000
     11       6.9806     -0.00360
     12       6.9806     -0.00360
     13       8.4940     -0.00000
     14       8.4940     -0.00000
     15       9.6578     -0.00000
     16       9.6578     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4623      2.00000
      2      -3.5596      2.00000
      3      -1.0634      2.00000
      4       0.4928      2.00000
      5       2.4880      2.00000
      6       3.6154      2.00000
      7       3.8165      2.00000
      8       4.8804      2.00000
      9       5.2390      2.00000
     10       5.8848      2.00012
     11       7.9805     -0.00000
     12       8.2828     -0.00000
     13       9.1123     -0.00000
     14       9.3818     -0.00000
     15      10.1261     -0.00000
     16      10.2129     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3445      2.00000
      2      -3.4423      2.00000
      3      -1.2665      2.00000
      4       0.3292      2.00000
      5       2.4687      2.00000
      6       3.0108      2.00000
      7       4.4987      2.00000
      8       4.5597      2.00000
      9       5.5265      2.00000
     10       5.8766      2.00009
     11       7.6853     -0.00000
     12       8.0773     -0.00000
     13       9.2120     -0.00000
     14       9.4860     -0.00000
     15       9.8009     -0.00000
     16      10.6955     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9946      2.00000
      2      -3.0947      2.00000
      3      -1.8892      2.00000
      4      -0.1670      2.00000
      5       2.5618      2.00000
      6       2.6874      2.00000
      7       4.5219      2.00000
      8       5.0083      2.00000
      9       5.3546      2.00000
     10       5.6544      2.00000
     11       7.1416     -0.00006
     12       8.2845     -0.00000
     13       8.8833     -0.00000
     14       9.0756     -0.00000
     15       9.8720     -0.00000
     16      11.0428     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4247      2.00000
      2      -2.7735      2.00000
      3      -2.5269      2.00000
      4      -0.9390      2.00000
      5       2.7653      2.00000
      6       3.0400      2.00000
      7       4.3325      2.00000
      8       4.6014      2.00000
      9       5.0508      2.00000
     10       5.8039      2.00001
     11       7.1867     -0.00001
     12       8.1960     -0.00000
     13       8.4038     -0.00000
     14       8.9971     -0.00000
     15       9.4781     -0.00000
     16      10.3706     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6627      2.00000
      2      -3.6627      2.00000
      3      -1.7840      2.00000
      4      -1.7840      2.00000
      5       3.2748      2.00000
      6       3.2748      2.00000
      7       3.9169      2.00000
      8       3.9169      2.00000
      9       5.5874      2.00000
     10       5.5874      2.00000
     11       7.5044     -0.00000
     12       7.5044     -0.00000
     13       8.8398     -0.00000
     14       8.8398     -0.00000
     15       9.5970     -0.00000
     16       9.5970     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1859      2.00000
      2      -3.4284      2.00000
      3      -1.8529      2.00000
      4       0.2904      2.00000
      5       2.3465      2.00000
      6       3.9441      2.00000
      7       4.3147      2.00000
      8       4.9616      2.00000
      9       5.3938      2.00000
     10       5.9783      2.00137
     11       7.7576     -0.00000
     12       8.0403     -0.00000
     13       8.0451     -0.00000
     14       9.4901     -0.00000
     15       9.8639     -0.00000
     16      10.5622     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0712      2.00000
      2      -3.3128      2.00000
      3      -1.9078      2.00000
      4       0.1570      2.00000
      5       2.4541      2.00000
      6       2.9402      2.00000
      7       4.3943      2.00000
      8       4.9769      2.00000
      9       5.5518      2.00000
     10       6.1242      2.02285
     11       7.0504     -0.00071
     12       8.0463     -0.00000
     13       8.9735     -0.00000
     14       9.3645     -0.00000
     15       9.7681     -0.00000
     16      10.8710     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7325      2.00000
      2      -2.9715      2.00000
      3      -2.1665      2.00000
      4      -0.2685      2.00000
      5       2.1666      2.00000
      6       2.7652      2.00000
      7       3.8422      2.00000
      8       4.6745      2.00000
      9       4.8936      2.00000
     10       6.3113      2.03777
     11       7.4000     -0.00000
     12       7.9701     -0.00000
     13       9.0550     -0.00000
     14       9.2658     -0.00000
     15      10.4912     -0.00000
     16      11.0007     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1893      2.00000
      2      -2.7514      2.00000
      3      -2.4117      2.00000
      4      -0.9344      2.00000
      5       2.0010      2.00000
      6       3.0573      2.00000
      7       3.5993      2.00000
      8       4.0074      2.00000
      9       4.5310      2.00000
     10       5.5617      2.00000
     11       7.9393     -0.00000
     12       8.2947     -0.00000
     13       9.0067     -0.00000
     14       9.7564     -0.00000
     15      10.0550     -0.00000
     16      10.8115     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4898      2.00000
      2      -3.4898      2.00000
      3      -1.7050      2.00000
      4      -1.7050      2.00000
      5       2.4347      2.00000
      6       2.4347      2.00000
      7       3.9118      2.00000
      8       3.9118      2.00000
      9       4.6747      2.00000
     10       4.6747      2.00000
     11       8.3626     -0.00000
     12       8.3626     -0.00000
     13       9.3038     -0.00000
     14       9.3038     -0.00000
     15      10.4298     -0.00000
     16      10.4298     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8048      2.00000
      2      -3.3295      2.00000
      3      -2.4651      2.00000
      4      -0.2512      2.00000
      5       2.5377      2.00000
      6       4.2424      2.00000
      7       4.3985      2.00000
      8       5.2382      2.00000
      9       5.5543      2.00000
     10       6.6995     -0.04868
     11       6.8431     -0.03615
     12       7.2130     -0.00001
     13       8.2307     -0.00000
     14       9.0823     -0.00000
     15       9.1996     -0.00000
     16      11.2425     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6953      2.00000
      2      -3.2223      2.00000
      3      -2.4430      2.00000
      4      -0.2849      2.00000
      5       2.6089      2.00000
      6       3.1896      2.00000
      7       4.3343      2.00000
      8       4.6243      2.00000
      9       5.3858      2.00000
     10       6.5430      0.65285
     11       7.1978     -0.00001
     12       7.9292     -0.00000
     13       8.5831     -0.00000
     14       8.9995     -0.00000
     15       9.8649     -0.00000
     16      11.1169     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3760      2.00000
      2      -2.9316      2.00000
      3      -2.4221      2.00000
      4      -0.4742      2.00000
      5       2.0709      2.00000
      6       2.7750      2.00000
      7       3.7245      2.00000
      8       3.9571      2.00000
      9       4.5370      2.00000
     10       5.8686      2.00007
     11       8.0124     -0.00000
     12       8.3339     -0.00000
     13       9.5325     -0.00000
     14       9.7306     -0.00000
     15      10.3307     -0.00000
     16      10.7853     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8811      2.00000
      2      -2.8396      2.00000
      3      -2.2228      2.00000
      4      -0.9452      2.00000
      5       1.5711      2.00000
      6       2.4585      2.00000
      7       3.3369      2.00000
      8       3.7369      2.00000
      9       4.4183      2.00000
     10       4.7255      2.00000
     11       7.9570     -0.00000
     12       8.7994     -0.00000
     13       9.4802     -0.00000
     14      10.2800     -0.00000
     15      10.9445     -0.00000
     16      11.5353     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2990      2.00000
      2      -3.2990      2.00000
      3      -1.6059      2.00000
      4      -1.6059      2.00000
      5       1.7739      2.00000
      6       1.7739      2.00000
      7       3.7709      2.00000
      8       3.7709      2.00000
      9       4.1421      2.00000
     10       4.1421      2.00000
     11       8.2027     -0.00000
     12       8.2027     -0.00000
     13      10.1131     -0.00000
     14      10.1131     -0.00000
     15      11.4474     -0.00000
     16      11.4474     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6041      2.00000
      2      -3.3410      2.00000
      3      -2.5829      2.00000
      4      -0.6361      2.00000
      5       2.5844      2.00000
      6       4.2131      2.00000
      7       4.6289      2.00000
      8       5.6615      2.00000
      9       5.7810      2.00000
     10       6.1774      2.04450
     11       6.9206     -0.01150
     12       7.4050     -0.00000
     13       8.0132     -0.00000
     14       8.7716     -0.00000
     15       8.8774     -0.00000
     16      10.8725     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4978      2.00000
      2      -3.2488      2.00000
      3      -2.5283      2.00000
      4      -0.6268      2.00000
      5       2.6102      2.00000
      6       3.4909      2.00000
      7       4.1067      2.00000
      8       4.6640      2.00000
      9       5.3224      2.00000
     10       6.6394      0.08579
     11       7.3104     -0.00000
     12       7.8633     -0.00000
     13       8.3643     -0.00000
     14       9.3671     -0.00000
     15       9.5934     -0.00000
     16      10.7289     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1905      2.00000
      2      -3.0215      2.00000
      3      -2.3799      2.00000
      4      -0.6798      2.00000
      5       2.0984      2.00000
      6       2.7946      2.00000
      7       3.3477      2.00000
      8       4.1069      2.00000
      9       4.4868      2.00000
     10       5.3578      2.00000
     11       8.2074     -0.00000
     12       9.0261     -0.00000
     13       9.4942     -0.00000
     14       9.7880     -0.00000
     15      10.1185     -0.00000
     16      11.1038     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7273      2.00000
      2      -2.9216      2.00000
      3      -2.0744      2.00000
      4      -0.9827      2.00000
      5       1.4947      2.00000
      6       2.1610      2.00000
      7       3.0902      2.00000
      8       3.8122      2.00000
      9       4.1976      2.00000
     10       4.4405      2.00000
     11       8.0431     -0.00000
     12       8.8573     -0.00000
     13       9.9816     -0.00000
     14      10.7506     -0.00000
     15      11.0091     -0.00000
     16      11.5406     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2242      2.00000
      2      -3.2242      2.00000
      3      -1.5333      2.00000
      4      -1.5333      2.00000
      5       1.5703      2.00000
      6       1.5703      2.00000
      7       3.3693      2.00000
      8       3.3693      2.00000
      9       4.1630      2.00000
     10       4.1630      2.00000
     11       8.2424     -0.00000
     12       8.2424     -0.00000
     13      10.4948     -0.00000
     14      10.4948     -0.00000
     15      11.7759     -0.00000
     16      11.7759     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8851      2.00000
      2      -3.0725      2.00000
      3      -2.4870      2.00000
      4      -0.5264      2.00000
      5       2.3443      2.00000
      6       4.2847      2.00000
      7       4.5917      2.00000
      8       5.2245      2.00000
      9       5.8156      2.00001
     10       6.9850     -0.00328
     11       7.1864     -0.00001
     12       7.1941     -0.00001
     13       7.9410     -0.00000
     14       8.9443     -0.00000
     15       9.2180     -0.00000
     16      10.3708     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7742      2.00000
      2      -2.9685      2.00000
      3      -2.4641      2.00000
      4      -0.5428      2.00000
      5       2.3902      2.00000
      6       3.1984      2.00000
      7       4.5036      2.00000
      8       5.0185      2.00000
      9       5.4537      2.00000
     10       6.3088      2.04109
     11       7.0983     -0.00020
     12       8.2732     -0.00000
     13       8.8255     -0.00000
     14       9.0157     -0.00000
     15       9.5325     -0.00000
     16      10.5818     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4496      2.00000
      2      -2.7078      2.00000
      3      -2.4279      2.00000
      4      -0.6690      2.00000
      5       2.0046      2.00000
      6       2.8739      2.00000
      7       3.4542      2.00000
      8       4.0426      2.00000
      9       4.9015      2.00000
     10       5.5464      2.00000
     11       8.1216     -0.00000
     12       8.4243     -0.00000
     13       9.4896     -0.00000
     14      10.0264     -0.00000
     15      10.2610     -0.00000
     16      11.1585     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9423      2.00000
      2      -2.8083      2.00000
      3      -2.0892      2.00000
      4      -1.0069      2.00000
      5       1.6401      2.00000
      6       2.5258      2.00000
      7       3.1717      2.00000
      8       3.4777      2.00000
      9       4.3757      2.00000
     10       4.6527      2.00000
     11       8.3481     -0.00000
     12       9.1208     -0.00000
     13       9.4664     -0.00000
     14      10.5698     -0.00000
     15      10.9551     -0.00000
     16      11.3094     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3330      2.00000
      2      -3.3330      2.00000
      3      -1.5223      2.00000
      4      -1.5223      2.00000
      5       1.8401      2.00000
      6       1.8401      2.00000
      7       3.4443      2.00000
      8       3.4443      2.00000
      9       4.1210      2.00000
     10       4.1210      2.00000
     11       8.6744     -0.00000
     12       8.6744     -0.00000
     13      10.3410     -0.00000
     14      10.3410     -0.00000
     15      11.0461     -0.00000
     16      11.0461     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2530      2.00000
      2      -3.2214      2.00000
      3      -1.8067      2.00000
      4      -0.0897      2.00000
      5       2.2003      2.00000
      6       3.8540      2.00000
      7       4.1708      2.00000
      8       5.6092      2.00000
      9       5.6549      2.00000
     10       6.2256      2.06517
     11       7.9078     -0.00000
     12       8.0561     -0.00000
     13       8.2237     -0.00000
     14       9.1501     -0.00000
     15       9.5393     -0.00000
     16      10.3533     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1374      2.00000
      2      -3.1086      2.00000
      3      -1.8616      2.00000
      4      -0.1880      2.00000
      5       2.2751      2.00000
      6       2.9578      2.00000
      7       4.5444      2.00000
      8       5.1118      2.00000
      9       5.5961      2.00000
     10       6.4080      1.70032
     11       7.1532     -0.00004
     12       8.2864     -0.00000
     13       9.0148     -0.00000
     14       9.1739     -0.00000
     15       9.5478     -0.00000
     16      10.6529     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7954      2.00000
      2      -2.7775      2.00000
      3      -2.1367      2.00000
      4      -0.4918      2.00000
      5       2.1635      2.00000
      6       2.7604      2.00000
      7       3.6641      2.00000
      8       4.5756      2.00000
      9       5.3844      2.00000
     10       5.8777      2.00010
     11       7.2081     -0.00001
     12       8.7774     -0.00000
     13       9.1411     -0.00000
     14       9.3790     -0.00000
     15      10.5305     -0.00000
     16      10.8750     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2448      2.00000
      2      -2.7544      2.00000
      3      -2.2521      2.00000
      4      -0.9690      2.00000
      5       2.0829      2.00000
      6       3.1692      2.00000
      7       3.3025      2.00000
      8       3.7243      2.00000
      9       4.6899      2.00000
     10       5.1107      2.00000
     11       7.9072     -0.00000
     12       8.9528     -0.00000
     13       9.4311     -0.00000
     14       9.8872     -0.00000
     15      10.1634     -0.00000
     16      11.0552     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5291      2.00000
      2      -3.5291      2.00000
      3      -1.6037      2.00000
      4      -1.6037      2.00000
      5       2.4982      2.00000
      6       2.4982      2.00000
      7       3.7445      2.00000
      8       3.7445      2.00000
      9       4.3633      2.00000
     10       4.3634      2.00000
     11       8.8358     -0.00000
     12       8.8358     -0.00000
     13       9.3111     -0.00000
     14       9.3111     -0.00000
     15      10.8031     -0.00000
     16      10.8031     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4974      2.00000
      2      -3.4540      2.00000
      3      -0.9947      2.00000
      4       0.2318      2.00000
      5       2.3763      2.00000
      6       3.5691      2.00000
      7       3.6408      2.00000
      8       5.3078      2.00000
      9       5.3498      2.00000
     10       6.1811      2.04620
     11       8.2286     -0.00000
     12       8.4020     -0.00000
     13       8.8742     -0.00000
     14       9.0978     -0.00000
     15      10.0776     -0.00000
     16      10.4778     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3792      2.00000
      2      -3.3384      2.00000
      3      -1.2048      2.00000
      4       0.0848      2.00000
      5       2.3930      2.00000
      6       3.0953      2.00000
      7       4.1970      2.00000
      8       4.5545      2.00000
      9       5.9375      2.00050
     10       6.1327      2.02580
     11       7.7388     -0.00000
     12       8.5265     -0.00000
     13       8.7665     -0.00000
     14       9.5753     -0.00000
     15       9.6841     -0.00000
     16      10.7799     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0280      2.00000
      2      -2.9969      2.00000
      3      -1.8610      2.00000
      4      -0.2983      2.00000
      5       2.3867      2.00000
      6       3.0430      2.00000
      7       4.1155      2.00000
      8       4.7691      2.00000
      9       5.3177      2.00000
     10       6.0648      2.00854
     11       7.2151     -0.00001
     12       8.5202     -0.00000
     13       9.0884     -0.00000
     14       9.1780     -0.00000
     15       9.6826     -0.00000
     16      10.8840     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4550      2.00000
      2      -2.7874      2.00000
      3      -2.4306      2.00000
      4      -0.9417      2.00000
      5       2.5744      2.00000
      6       3.4630      2.00000
      7       3.9368      2.00000
      8       4.6040      2.00000
      9       5.0624      2.00000
     10       5.3904      2.00000
     11       7.0115     -0.00182
     12       8.2542     -0.00000
     13       8.8849     -0.00000
     14       9.3525     -0.00000
     15       9.6785     -0.00000
     16      10.5449     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6864      2.00000
      2      -3.6864      2.00000
      3      -1.7212      2.00000
      4      -1.7212      2.00000
      5       3.1512      2.00000
      6       3.1512      2.00000
      7       4.1899      2.00000
      8       4.1899      2.00000
      9       5.0609      2.00000
     10       5.0609      2.00000
     11       7.3583     -0.00000
     12       7.3583     -0.00000
     13       9.5511     -0.00000
     14       9.5511     -0.00000
     15       9.7438     -0.00000
     16       9.7438     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2892      2.00000
      2      -4.1763      2.00000
      3      -0.3657      2.00000
      4       0.3391      2.00000
      5       3.3918      2.00000
      6       3.7688      2.00000
      7       3.9449      2.00000
      8       4.2860      2.00000
      9       4.7201      2.00000
     10       5.8143      2.00001
     11       7.8124     -0.00000
     12       8.2752     -0.00000
     13       9.1708     -0.00000
     14      10.0330     -0.00000
     15      10.0912     -0.00000
     16      10.1668     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1707      2.00000
      2      -4.0582      2.00000
      3      -0.7044      2.00000
      4       0.1070      2.00000
      5       3.3462      2.00000
      6       3.6226      2.00000
      7       4.1657      2.00000
      8       4.4661      2.00000
      9       4.8136      2.00000
     10       5.9516      2.00072
     11       7.6351     -0.00000
     12       8.6373     -0.00000
     13       8.9523     -0.00000
     14       9.2536     -0.00000
     15      10.0008     -0.00000
     16      10.2167     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8179      2.00000
      2      -3.7074      2.00000
      3      -1.5324      2.00000
      4      -0.5601      2.00000
      5       3.4318      2.00000
      6       3.7518      2.00000
      7       4.5125      2.00000
      8       4.7523      2.00000
      9       5.1534      2.00000
     10       6.2139      2.06084
     11       6.9953     -0.00263
     12       7.9686     -0.00000
     13       8.1923     -0.00000
     14       8.8440     -0.00000
     15       9.4800     -0.00000
     16       9.8529     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2410      2.00000
      2      -3.1403      2.00000
      3      -2.5155      2.00000
      4      -1.4621      2.00000
      5       3.8550      2.00000
      6       4.1784      2.00000
      7       4.9557      2.00000
      8       5.0262      2.00000
      9       5.4535      2.00000
     10       5.7156      2.00000
     11       6.9864     -0.00319
     12       7.0836     -0.00030
     13       7.4929     -0.00000
     14       8.2346     -0.00000
     15       8.6650     -0.00000
     16       8.8757     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.4638      2.00000
      2      -3.4638      2.00000
      3      -2.3603      2.00000
      4      -2.3603      2.00000
      5       4.4818      2.00000
      6       4.4818      2.00000
      7       4.8936      2.00000
      8       4.8936      2.00000
      9       5.5009      2.00000
     10       5.5009      2.00000
     11       6.8843     -0.02072
     12       6.8843     -0.02072
     13       7.7262     -0.00000
     14       7.7262     -0.00000
     15       8.2668     -0.00000
     16       8.2668     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1777      2.00000
      2      -4.1377      2.00000
      3      -0.8621      2.00000
      4       0.3308      2.00000
      5       3.3775      2.00000
      6       3.9026      2.00000
      7       4.1402      2.00000
      8       4.7027      2.00000
      9       4.7629      2.00000
     10       5.8114      2.00001
     11       7.1593     -0.00003
     12       8.4421     -0.00000
     13       9.2405     -0.00000
     14       9.3067     -0.00000
     15       9.8631     -0.00000
     16      10.2718     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0602      2.00000
      2      -4.0198      2.00000
      3      -1.0486      2.00000
      4       0.0762      2.00000
      5       3.1633      2.00000
      6       3.5656      2.00000
      7       4.1812      2.00000
      8       4.8710      2.00000
      9       5.3002      2.00000
     10       5.9595      2.00087
     11       7.0904     -0.00025
     12       7.8565     -0.00000
     13       9.1013     -0.00000
     14       9.5300     -0.00000
     15       9.8413     -0.00000
     16      10.2491     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7115      2.00000
      2      -3.6702      2.00000
      3      -1.6389      2.00000
      4      -0.5864      2.00000
      5       2.8112      2.00000
      6       3.8840      2.00000
      7       4.0809      2.00000
      8       5.4391      2.00000
      9       5.4451      2.00000
     10       6.1355      2.02683
     11       6.8029     -0.05442
     12       7.1862     -0.00001
     13       8.5663     -0.00000
     14       9.0186     -0.00000
     15       9.3787     -0.00000
     16      10.5739     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1440      2.00000
      2      -3.1046      2.00000
      3      -2.4961      2.00000
      4      -1.4570      2.00000
      5       3.0002      2.00000
      6       4.2309      2.00000
      7       4.4230      2.00000
      8       4.8625      2.00000
      9       5.5475      2.00000
     10       5.8878      2.00013
     11       6.9913     -0.00287
     12       7.1689     -0.00002
     13       8.1586     -0.00000
     14       8.4102     -0.00000
     15       8.6130     -0.00000
     16       9.8469     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3878      2.00000
      2      -3.3878      2.00000
      3      -2.3371      2.00000
      4      -2.3371      2.00000
      5       3.6160      2.00000
      6       3.6160      2.00000
      7       4.9759      2.00000
      8       4.9759      2.00000
      9       5.3202      2.00000
     10       5.3202      2.00000
     11       7.3729     -0.00000
     12       7.3729     -0.00000
     13       7.9076     -0.00000
     14       7.9076     -0.00000
     15       8.9250     -0.00000
     16       8.9250     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8950      2.00000
      2      -3.9691      2.00000
      3      -1.6784      2.00000
      4      -0.1664      2.00000
      5       3.5750      2.00000
      6       4.2361      2.00000
      7       4.6336      2.00000
      8       4.9535      2.00000
      9       5.3544      2.00000
     10       6.0347      2.00476
     11       6.4947      1.05257
     12       7.9011     -0.00000
     13       8.1691     -0.00000
     14       9.1896     -0.00000
     15       9.6034     -0.00000
     16      10.0738     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7808      2.00000
      2      -3.8531      2.00000
      3      -1.7224      2.00000
      4      -0.2981      2.00000
      5       3.1521      2.00000
      6       3.5515      2.00000
      7       4.3180      2.00000
      8       5.5460      2.00000
      9       5.8707      2.00008
     10       6.1398      2.02840
     11       6.4411      1.48201
     12       7.0863     -0.00028
     13       8.4881     -0.00000
     14       9.4542     -0.00000
     15       9.7304     -0.00000
     16      10.3208     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4436      2.00000
      2      -3.5099      2.00000
      3      -1.9482      2.00000
      4      -0.7397      2.00000
      5       2.3564      2.00000
      6       3.2580      2.00000
      7       4.2575      2.00000
      8       4.8931      2.00000
      9       5.7632      2.00000
     10       6.2946      2.05625
     11       6.5451      0.63644
     12       7.4179     -0.00000
     13       8.5972     -0.00000
     14       9.2394     -0.00000
     15      10.1095     -0.00000
     16      10.7487     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9038      2.00000
      2      -2.9581      2.00000
      3      -2.4857      2.00000
      4      -1.4452      2.00000
      5       2.1691      2.00000
      6       3.3148      2.00000
      7       3.6160      2.00000
      8       4.9087      2.00000
      9       4.9568      2.00000
     10       5.9938      2.00197
     11       6.9772     -0.00387
     12       7.9978     -0.00000
     13       8.6464     -0.00000
     14       9.4191     -0.00000
     15       9.4905     -0.00000
     16      11.1117     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2122      2.00000
      2      -3.2122      2.00000
      3      -2.2373      2.00000
      4      -2.2373      2.00000
      5       2.6042      2.00000
      6       2.6042      2.00000
      7       4.0735      2.00000
      8       4.0735      2.00000
      9       5.4634      2.00000
     10       5.4634      2.00000
     11       7.6377     -0.00000
     12       7.6377     -0.00000
     13       8.8767     -0.00000
     14       8.8767     -0.00000
     15      10.4055     -0.00000
     16      10.4055     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4956      2.00000
      2      -3.7671      2.00000
      3      -2.3905      2.00000
      4      -0.8179      2.00000
      5       3.9199      2.00000
      6       4.7108      2.00000
      7       5.1609      2.00000
      8       5.1751      2.00000
      9       5.8032      2.00001
     10       5.9571      2.00082
     11       6.7176     -0.06347
     12       6.9791     -0.00372
     13       7.2947     -0.00000
     14       8.5863     -0.00000
     15       8.7857     -0.00000
     16       9.7739     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3871      2.00000
      2      -3.6535      2.00000
      3      -2.3668      2.00000
      4      -0.8419      2.00000
      5       3.4620      2.00000
      6       3.6171      2.00000
      7       4.7046      2.00000
      8       5.2539      2.00000
      9       5.8638      2.00006
     10       6.1623      2.03767
     11       6.4723      1.23959
     12       7.1164     -0.00012
     13       8.1871     -0.00000
     14       8.7600     -0.00000
     15       9.5511     -0.00000
     16      10.1323     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0711      2.00000
      2      -3.3194      2.00000
      3      -2.3601      2.00000
      4      -1.0043      2.00000
      5       2.3283      2.00000
      6       2.8902      2.00000
      7       3.9261      2.00000
      8       4.8232      2.00000
      9       5.2373      2.00000
     10       6.0340      2.00470
     11       6.5225      0.81849
     12       8.2611     -0.00000
     13       9.2392     -0.00000
     14       9.6040     -0.00000
     15      10.2388     -0.00000
     16      10.5611     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5839      2.00000
      2      -2.7969      2.00000
      3      -2.5395      2.00000
      4      -1.4560      2.00000
      5       1.7724      2.00000
      6       2.5283      2.00000
      7       2.9552      2.00000
      8       4.1100      2.00000
      9       5.1966      2.00000
     10       5.9348      2.00047
     11       7.0487     -0.00075
     12       8.4455     -0.00000
     13       9.2523     -0.00000
     14      10.0613     -0.00000
     15      10.7968     -0.00000
     16      11.3530     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0174      2.00000
      2      -3.0174      2.00000
      3      -2.1178      2.00000
      4      -2.1178      2.00000
      5       1.9329      2.00000
      6       1.9329      2.00000
      7       3.2377      2.00000
      8       3.2377      2.00000
      9       5.6307      2.00000
     10       5.6307      2.00000
     11       7.7413     -0.00000
     12       7.7413     -0.00000
     13       9.6173     -0.00000
     14       9.6173     -0.00000
     15      11.5119     -0.00000
     16      11.5119     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2867      2.00000
      2      -3.6313      2.00000
      3      -2.6688      2.00000
      4      -1.1884      2.00000
      5       3.9654      2.00000
      6       4.9327      2.00000
      7       5.3592      2.00000
      8       5.5090      2.00000
      9       6.0248      2.00388
     10       6.1043      2.01687
     11       6.4013      1.73815
     12       6.9409     -0.00797
     13       7.3829     -0.00000
     14       7.8470     -0.00000
     15       8.3501     -0.00000
     16       9.3342     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1815      2.00000
      2      -3.5209      2.00000
      3      -2.6249      2.00000
      4      -1.1747      2.00000
      5       3.5038      2.00000
      6       3.9249      2.00000
      7       4.6149      2.00000
      8       5.0695      2.00000
      9       5.8911      2.00014
     10       6.2416      2.06946
     11       6.4296      1.56342
     12       7.5652     -0.00000
     13       7.8250     -0.00000
     14       8.7716     -0.00000
     15       9.3547     -0.00000
     16       9.5899     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8784      2.00000
      2      -3.2001      2.00000
      3      -2.5423      2.00000
      4      -1.2120      2.00000
      5       2.3988      2.00000
      6       2.8555      2.00000
      7       3.6549      2.00000
      8       4.7826      2.00000
      9       4.8462      2.00000
     10       6.0171      2.00329
     11       6.7845     -0.06221
     12       8.6487     -0.00000
     13       9.2004     -0.00000
     14       9.5881     -0.00000
     15      10.4382     -0.00000
     16      10.6765     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4253      2.00000
      2      -2.7550      2.00000
      3      -2.5251      2.00000
      4      -1.4924      2.00000
      5       1.7197      2.00000
      6       2.2330      2.00000
      7       2.7314      2.00000
      8       3.6524      2.00000
      9       5.1969      2.00000
     10       5.9476      2.00065
     11       7.2639     -0.00000
     12       8.4217     -0.00000
     13       9.7475     -0.00000
     14      10.5648     -0.00000
     15      10.7219     -0.00000
     16      11.4597     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9433      2.00000
      2      -2.9433      2.00000
      3      -2.0402      2.00000
      4      -2.0402      2.00000
      5       1.7321      2.00000
      6       1.7321      2.00000
      7       2.8496      2.00000
      8       2.8496      2.00000
      9       5.6400      2.00000
     10       5.6400      2.00000
     11       7.8491     -0.00000
     12       7.8491     -0.00000
     13      10.1243     -0.00000
     14      10.1243     -0.00000
     15      11.3228     -0.00000
     16      11.3228     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.6025      2.00000
      2      -3.5797      2.00000
      3      -2.3608      2.00000
      4      -0.9825      2.00000
      5       3.6924      2.00000
      6       4.5479      2.00000
      7       5.0528      2.00000
      8       5.4175      2.00000
      9       6.1057      2.01725
     10       6.4112      1.68135
     11       6.8135     -0.04957
     12       7.2287     -0.00000
     13       7.3087     -0.00000
     14       8.2580     -0.00000
     15       8.6280     -0.00000
     16       9.1953     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4918      2.00000
      2      -3.4695      2.00000
      3      -2.3369      2.00000
      4      -0.9980      2.00000
      5       3.1860      2.00000
      6       3.9001      2.00000
      7       4.4563      2.00000
      8       5.3214      2.00000
      9       6.0878      2.01286
     10       6.3497      1.95613
     11       6.5933      0.30340
     12       7.2513     -0.00000
     13       8.4205     -0.00000
     14       8.4575     -0.00000
     15       9.2224     -0.00000
     16       9.8324     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1679      2.00000
      2      -3.1480      2.00000
      3      -2.3342      2.00000
      4      -1.1264      2.00000
      5       2.2572      2.00000
      6       3.0415      2.00000
      7       3.9508      2.00000
      8       4.4445      2.00000
      9       5.1158      2.00000
     10       6.2851      2.06303
     11       7.0153     -0.00167
     12       8.1466     -0.00000
     13       8.8769     -0.00000
     14       9.7883     -0.00000
     15       9.9501     -0.00000
     16      10.9264     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6624      2.00000
      2      -2.6491      2.00000
      3      -2.5468      2.00000
      4      -1.4947      2.00000
      5       1.8347      2.00000
      6       2.5551      2.00000
      7       2.9059      2.00000
      8       3.8807      2.00000
      9       4.9579      2.00000
     10       6.0298      2.00430
     11       7.4703     -0.00000
     12       8.2304     -0.00000
     13       9.5896     -0.00000
     14      10.2658     -0.00000
     15      10.8887     -0.00000
     16      11.0484     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0589      2.00000
      2      -3.0589      2.00000
      3      -2.0512      2.00000
      4      -2.0512      2.00000
      5       2.0150      2.00000
      6       2.0151      2.00000
      7       3.0495      2.00000
      8       3.0495      2.00000
      9       5.5140      2.00000
     10       5.5140      2.00000
     11       7.9158     -0.00000
     12       7.9158     -0.00000
     13      10.2631     -0.00000
     14      10.2631     -0.00000
     15      10.8554     -0.00000
     16      10.8554     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9765      2.00000
      2      -3.8245      2.00000
      3      -1.5985      2.00000
      4      -0.4027      2.00000
      5       3.4291      2.00000
      6       4.1222      2.00000
      7       4.3970      2.00000
      8       5.1323      2.00000
      9       5.6367      2.00000
     10       6.2629      2.07053
     11       7.2861     -0.00000
     12       8.0672     -0.00000
     13       8.2120     -0.00000
     14       8.5629     -0.00000
     15       9.3894     -0.00000
     16       9.4785     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8611      2.00000
      2      -3.7107      2.00000
      3      -1.6444      2.00000
      4      -0.5135      2.00000
      5       2.9888      2.00000
      6       3.7170      2.00000
      7       4.1707      2.00000
      8       5.2296      2.00000
      9       6.1358      2.02693
     10       6.3152      2.03216
     11       7.1101     -0.00014
     12       7.3460     -0.00000
     13       8.3680     -0.00000
     14       8.8781     -0.00000
     15       9.4983     -0.00000
     16      10.0821     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5198      2.00000
      2      -3.3761      2.00000
      3      -1.8915      2.00000
      4      -0.8783      2.00000
      5       2.4015      2.00000
      6       3.1905      2.00000
      7       4.1551      2.00000
      8       4.8165      2.00000
      9       5.6011      2.00000
     10       6.2936      2.05706
     11       6.9080     -0.01426
     12       7.8817     -0.00000
     13       8.5275     -0.00000
     14       8.8672     -0.00000
     15      10.4117     -0.00000
     16      10.5516     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9704      2.00000
      2      -2.8495      2.00000
      3      -2.4775      2.00000
      4      -1.4593      2.00000
      5       2.2874      2.00000
      6       3.1463      2.00000
      7       3.6671      2.00000
      8       4.4667      2.00000
      9       4.8994      2.00000
     10       6.0226      2.00370
     11       7.1772     -0.00002
     12       8.1943     -0.00000
     13       8.5432     -0.00000
     14       9.6828     -0.00000
     15       9.8514     -0.00000
     16      10.9610     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2585      2.00000
      2      -3.2585      2.00000
      3      -2.1605      2.00000
      4      -2.1605      2.00000
      5       2.7195      2.00000
      6       2.7195      2.00000
      7       3.7613      2.00000
      8       3.7613      2.00000
      9       5.3780      2.00000
     10       5.3780      2.00000
     11       7.7645     -0.00000
     12       7.7645     -0.00000
     13       9.0902     -0.00000
     14       9.0902     -0.00000
     15      10.5899     -0.00000
     16      10.5899     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2193      2.00000
      2      -4.0636      2.00000
      3      -0.7705      2.00000
      4       0.1280      2.00000
      5       3.3078      2.00000
      6       3.8458      2.00000
      7       3.9872      2.00000
      8       4.8401      2.00000
      9       4.8531      2.00000
     10       5.9830      2.00154
     11       7.9330     -0.00000
     12       8.2887     -0.00000
     13       8.9227     -0.00000
     14       9.2725     -0.00000
     15       9.6797     -0.00000
     16      10.1342     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1014      2.00000
      2      -3.9468      2.00000
      3      -0.9687      2.00000
      4      -0.0959      2.00000
      5       3.1038      2.00000
      6       3.7620      2.00000
      7       4.0521      2.00000
      8       4.4164      2.00000
      9       5.6654      2.00000
     10       6.1220      2.02212
     11       7.6070     -0.00000
     12       8.1362     -0.00000
     13       8.4605     -0.00000
     14       9.4937     -0.00000
     15       9.8084     -0.00000
     16      10.0311     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7510      2.00000
      2      -3.6010      2.00000
      3      -1.6033      2.00000
      4      -0.6641      2.00000
      5       2.8821      2.00000
      6       3.7704      2.00000
      7       4.1073      2.00000
      8       4.8613      2.00000
      9       5.6841      2.00000
     10       6.2355      2.06810
     11       7.1893     -0.00001
     12       7.4380     -0.00000
     13       8.3101     -0.00000
     14       8.9628     -0.00000
     15       9.3532     -0.00000
     16      10.6314     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1795      2.00000
      2      -3.0466      2.00000
      3      -2.4975      2.00000
      4      -1.4517      2.00000
      5       3.0760      2.00000
      6       4.0675      2.00000
      7       4.5904      2.00000
      8       4.7012      2.00000
      9       5.1803      2.00000
     10       5.9665      2.00104
     11       6.7306     -0.06893
     12       7.7193     -0.00000
     13       8.0245     -0.00000
     14       8.4489     -0.00000
     15       8.7646     -0.00000
     16      10.1003     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.4153      2.00000
      2      -3.4153      2.00000
      3      -2.2905      2.00000
      4      -2.2905      2.00000
      5       3.6982      2.00000
      6       3.6982      2.00000
      7       4.7050      2.00000
      8       4.7050      2.00000
      9       5.3300      2.00000
     10       5.3300      2.00000
     11       7.1029     -0.00018
     12       7.1029     -0.00018
     13       8.2212     -0.00000
     14       8.2212     -0.00000
     15       9.1820     -0.00000
     16       9.1820     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.778 -67.321   0.032  -0.013  -0.000   0.052  -0.020  -0.000
-67.321 116.358  -0.053   0.021   0.000  -0.086   0.033   0.000
  0.032  -0.053   9.186   0.001   0.000  14.630   0.002   0.000
 -0.013   0.021   0.001   9.188  -0.000   0.002  14.633  -0.000
 -0.000   0.000   0.000  -0.000   9.188   0.000  -0.000  14.632
  0.052  -0.086  14.630   0.002   0.000  23.307   0.003   0.000
 -0.020   0.033   0.002  14.633  -0.000   0.003  23.313  -0.000
 -0.000   0.000   0.000  -0.000  14.632   0.000  -0.000  23.311
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.002  -0.004  -0.002   0.004  -0.000  -0.003   0.007  -0.000
  0.001  -0.003  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.003
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.007  -0.110   0.036  -0.000   0.018  -0.005  -0.000   0.000   0.001  -0.005   0.000   0.002
  0.007   0.006   0.051  -0.019   0.000  -0.013   0.005   0.000   0.000   0.001   0.001   0.000   0.000
 -0.110   0.051   2.683  -0.003   0.000  -0.669  -0.019  -0.000   0.000   0.007  -0.048   0.000  -0.012
  0.036  -0.019  -0.003   2.510  -0.000  -0.019  -0.632   0.000  -0.000   0.044  -0.079   0.000   0.003
  0.000   0.000   0.000   0.000   2.710   0.000   0.000  -0.697   0.120   0.000   0.000   0.013   0.000
  0.018  -0.013  -0.669  -0.019   0.000   0.197   0.010  -0.000  -0.000  -0.001   0.011  -0.000   0.003
 -0.005   0.005  -0.019  -0.632   0.000   0.010   0.188   0.000  -0.000  -0.011   0.019   0.000   0.000
  0.000   0.000   0.000   0.000  -0.697   0.000   0.000   0.209  -0.030   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.120  -0.000  -0.000  -0.030   0.018   0.000   0.000   0.002   0.000
  0.001   0.001   0.007   0.044   0.000  -0.001  -0.011   0.000   0.000   0.008  -0.001   0.000   0.000
 -0.005   0.001  -0.048  -0.079   0.000   0.011   0.019   0.000   0.000  -0.001   0.019  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.013   0.000  -0.000  -0.002   0.002   0.000   0.000   0.007  -0.000
  0.002   0.000  -0.012   0.003  -0.000   0.003   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.60825    -7.60825    -7.60825
  Ewald    -201.63302  -221.04129  -217.86734    -0.00000    -0.30534     0.00000
  Hartree    15.04498     7.72787     6.52621    -0.00000    -0.88759    -0.00000
  E(xc)     -80.05194   -80.08062   -79.91289     0.00000    -0.05036    -0.00000
  Local    -121.36961   -96.49531   -98.51502     0.00000     0.83965    -0.00000
  n-local   331.80436   331.96393   331.15792     0.02803     0.56191    -0.58903
  augment   -68.61406   -68.87580   -68.73713    -0.00000    -0.10224     0.00000
  Kinetic   132.50580   134.47047   135.95247     0.71284     0.10114    -0.01712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07825     0.06099     0.99597     0.00000     0.15718     0.00000
  in kB       1.00029     0.77963    12.73138     0.00000     2.00922     0.00000
  external pressure =        4.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.34
      direct lattice vectors                 reciprocal lattice vectors
     4.308656325  0.000000000  0.000000000     0.232090918  0.000000000  0.000000000
     0.000000000  4.572649401 -0.701046465     0.000000000  0.217011743 -0.010957023
     0.000000000  0.318735704  6.312790326     0.000000000  0.024099536  0.157191759

  length of vectors
     4.308656325  4.626077030  6.320831761     0.232090918  0.217288180  0.159028415


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.353E-13 0.872E+01 -.150E+02   0.346E-15 -.132E+02 0.167E+02   0.139E-16 0.451E+01 -.154E+01   -.151E-14 -.150E-02 0.235E-02
   -.267E-13 -.110E+02 -.181E+02   -.994E-15 0.151E+02 0.210E+02   0.000E+00 -.402E+01 -.294E+01   0.182E-15 0.214E-02 0.268E-02
   -.406E-13 0.110E+02 0.181E+02   -.198E-14 -.151E+02 -.210E+02   0.000E+00 0.402E+01 0.294E+01   -.253E-15 -.214E-02 -.268E-02
   -.172E-13 -.872E+01 0.150E+02   0.199E-14 0.132E+02 -.167E+02   -.139E-16 -.451E+01 0.154E+01   0.166E-14 0.150E-02 -.235E-02
 -----------------------------------------------------------------------------------------------
   -.120E-12 0.653E-06 0.184E-04   -.640E-15 -.178E-14 0.000E+00   0.000E+00 0.000E+00 0.444E-15   0.818E-16 -.346E-08 -.168E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23149      3.50037      3.77427         0.000000      0.020701      0.141544
      1.07716      0.89055      4.80146         0.000000      0.014751     -0.033530
      3.23149      4.00083      0.81029         0.000000     -0.014751      0.033530
      1.07716      1.39102      1.83747         0.000000     -0.020701     -0.141544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.18355621 eV

  energy  without entropy=      -16.18566632  energy(sigma->0) =      -16.18425958
 
 d Force =-0.1666372E-01[-0.188E-01,-0.146E-01]  d Energy = 0.7572010E-02-0.242E-01
 d Force =-0.3876842E+01[-0.440E+01,-0.335E+01]  d Ewald  =-0.1048888E+02 0.661E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0064
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    5.7929: real time    5.8669


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0070
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8331: real time    0.8371
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8484: real time    0.8561

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1177465E-02  (-0.2110240E-02)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2042860 magnetization 

 Broyden mixing:
  rms(total) = 0.37358E-02    rms(broyden)= 0.37354E-02
  rms(prec ) = 0.62127E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.61182265
  Ewald energy   TEWEN  =      -640.89797868
  -Hartree energ DENC   =       -29.09562958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76331219
  PAW double counting   =      1139.93476854     -924.31323831
  entropy T*S    EENTRO =         0.00179745
  eigenvalues    EBANDS =        29.75789990
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18473196 eV

  energy without entropy =      -16.18652941  energy(sigma->0) =      -16.18533111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0159: real time    1.0172
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0311: real time    1.0405

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.6206749E-04  (-0.9092794E-04)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2040476 magnetization 

 Broyden mixing:
  rms(total) = 0.19113E-02    rms(broyden)= 0.19112E-02
  rms(prec ) = 0.36238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1522
  1.1522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.61182265
  Ewald energy   TEWEN  =      -640.89797868
  -Hartree energ DENC   =       -29.07941520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76243078
  PAW double counting   =      1138.73269757     -923.11048774
  entropy T*S    EENTRO =         0.00180374
  eigenvalues    EBANDS =        29.74005615
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18479403 eV

  energy without entropy =      -16.18659777  energy(sigma->0) =      -16.18539527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0019: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7911: real time    0.7957
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.8050: real time    0.8203

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1108080E-04  (-0.2145118E-05)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2043313 magnetization 

 Broyden mixing:
  rms(total) = 0.86157E-03    rms(broyden)= 0.86156E-03
  rms(prec ) = 0.15607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6102
  0.9848  2.2357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.61182265
  Ewald energy   TEWEN  =      -640.89797868
  -Hartree energ DENC   =       -29.06515722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76131363
  PAW double counting   =      1138.76296569     -923.14015198
  entropy T*S    EENTRO =         0.00180925
  eigenvalues    EBANDS =        29.72408271
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18478295 eV

  energy without entropy =      -16.18659220  energy(sigma->0) =      -16.18538603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6142: real time    0.6162
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6283: real time    0.6393

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2198080E-05  (-0.6782186E-06)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2045293 magnetization 

 Broyden mixing:
  rms(total) = 0.23786E-03    rms(broyden)= 0.23786E-03
  rms(prec ) = 0.33059E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6254
  2.5053  1.1855  1.1855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.61182265
  Ewald energy   TEWEN  =      -640.89797868
  -Hartree energ DENC   =       -29.05607034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76044228
  PAW double counting   =      1138.72060858     -923.09758694
  entropy T*S    EENTRO =         0.00181227
  eigenvalues    EBANDS =        29.71391574
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18478075 eV

  energy without entropy =      -16.18659302  energy(sigma->0) =      -16.18538484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0109: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5827: real time    0.5839
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5961: real time    0.5977

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6031883E-07  (-0.1005355E-06)
 number of electron      19.9999995 magnetization 
 augmentation part       -3.2045293 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.61182265
  Ewald energy   TEWEN  =      -640.89797868
  -Hartree energ DENC   =       -29.05601031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76032230
  PAW double counting   =      1138.57847342     -922.95564334
  entropy T*S    EENTRO =         0.00181207
  eigenvalues    EBANDS =        29.71392744
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18478081 eV

  energy without entropy =      -16.18659288  energy(sigma->0) =      -16.18538483


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2934       2 -86.3139       3 -86.3139       4 -86.2934
 
 
 
 E-fermi :   6.5053     XC(G=0):  -9.3827     alpha+bet :-11.4302


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6784      2.00000
      2      -3.2067      2.00000
      3      -0.6801      2.00000
      4       0.0955      2.00000
      5       2.4410      2.00000
      6       3.3759      2.00000
      7       3.6829      2.00000
      8       4.6879      2.00000
      9       5.4816      2.00000
     10       5.7389      2.00000
     11       8.3543     -0.00000
     12       8.6237     -0.00000
     13       9.7453     -0.00000
     14       9.9209     -0.00000
     15       9.9995     -0.00000
     16      10.8006     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5595      2.00000
      2      -3.0902      2.00000
      3      -1.0373      2.00000
      4       0.0952      2.00000
      5       2.3043      2.00000
      6       3.4132      2.00000
      7       3.6531      2.00000
      8       4.7682      2.00000
      9       5.4963      2.00000
     10       5.6268      2.00000
     11       8.4022     -0.00000
     12       8.8116     -0.00000
     13       9.3206     -0.00000
     14       9.6994     -0.00000
     15      10.0268     -0.00000
     16      10.5935     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2056      2.00000
      2      -2.7455      2.00000
      3      -1.8915      2.00000
      4      -0.0690      2.00000
      5       2.0389      2.00000
      6       3.6472      2.00000
      7       3.8444      2.00000
      8       4.4426      2.00000
      9       5.6112      2.00000
     10       5.6424      2.00000
     11       7.8713     -0.00000
     12       7.9217     -0.00000
     13       9.5283     -0.00000
     14       9.8197     -0.00000
     15      10.0574     -0.00000
     16      10.4569     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6262      2.00000
      2      -2.9009      2.00000
      3      -2.1816      2.00000
      4      -0.6569      2.00000
      5       2.1876      2.00000
      6       3.5868      2.00000
      7       4.1808      2.00000
      8       4.3359      2.00000
      9       5.5840      2.00000
     10       5.6963      2.00000
     11       7.1730     -0.00002
     12       7.2490     -0.00000
     13       9.1383     -0.00000
     14       9.3128     -0.00000
     15      10.1803     -0.00000
     16      10.2421     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8425      2.00000
      2      -3.8425      2.00000
      3      -1.4519      2.00000
      4      -1.4519      2.00000
      5       2.7813      2.00000
      6       2.7813      2.00000
      7       4.7102      2.00000
      8       4.7102      2.00000
      9       5.3070      2.00000
     10       5.3070      2.00000
     11       7.1290     -0.00009
     12       7.1290     -0.00009
     13       8.8261     -0.00000
     14       8.8261     -0.00000
     15      10.3315     -0.00000
     16      10.3315     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5878      2.00000
      2      -3.1431      2.00000
      3      -1.1203      2.00000
      4       0.2313      2.00000
      5       2.2014      2.00000
      6       3.4831      2.00000
      7       3.7766      2.00000
      8       4.9743      2.00000
      9       5.5561      2.00000
     10       5.6858      2.00000
     11       8.3486     -0.00000
     12       8.7176     -0.00000
     13       9.0301     -0.00000
     14       9.9303     -0.00000
     15      10.0426     -0.00000
     16      10.2428     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4698      2.00000
      2      -3.0271      2.00000
      3      -1.3292      2.00000
      4       0.1546      2.00000
      5       2.1261      2.00000
      6       3.0404      2.00000
      7       4.3134      2.00000
      8       4.5984      2.00000
      9       5.3280      2.00000
     10       6.1285      2.02281
     11       7.6429     -0.00000
     12       8.7971     -0.00000
     13       9.3929     -0.00000
     14       9.6955     -0.00000
     15      10.0975     -0.00000
     16      10.7474     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1190      2.00000
      2      -2.6844      2.00000
      3      -1.9755      2.00000
      4      -0.0966      2.00000
      5       2.0718      2.00000
      6       2.7774      2.00000
      7       4.1734      2.00000
      8       4.9231      2.00000
      9       4.9933      2.00000
     10       5.8738      2.00008
     11       7.2580     -0.00000
     12       8.7124     -0.00000
     13       9.1762     -0.00000
     14       9.5914     -0.00000
     15      10.2150     -0.00000
     16      11.0069     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5469      2.00000
      2      -2.8783      2.00000
      3      -2.1308      2.00000
      4      -0.6577      2.00000
      5       2.2459      2.00000
      6       3.0481      2.00000
      7       3.5807      2.00000
      8       4.6412      2.00000
      9       5.0625      2.00000
     10       5.6362      2.00000
     11       7.2312     -0.00000
     12       8.2389     -0.00000
     13       8.9601     -0.00000
     14       9.4373     -0.00000
     15      10.1430     -0.00000
     16      10.7204     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7800      2.00000
      2      -3.7800      2.00000
      3      -1.4164      2.00000
      4      -1.4164      2.00000
      5       2.7898      2.00000
      6       2.7898      2.00000
      7       3.7614      2.00000
      8       3.7614      2.00000
      9       5.5068      2.00000
     10       5.5068      2.00000
     11       7.4717     -0.00000
     12       7.4717     -0.00000
     13       9.4066     -0.00000
     14       9.4066     -0.00000
     15      10.1159     -0.00000
     16      10.1159     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3271      2.00000
      2      -2.9923      2.00000
      3      -1.9000      2.00000
      4       0.2389      2.00000
      5       1.8169      2.00000
      6       3.7915      2.00000
      7       4.2742      2.00000
      8       4.5850      2.00000
      9       5.7407      2.00000
     10       6.3539      1.95656
     11       7.8006     -0.00000
     12       7.9943     -0.00000
     13       8.8719     -0.00000
     14       9.7713     -0.00000
     15       9.8368     -0.00000
     16      10.6638     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2119      2.00000
      2      -2.8791      2.00000
      3      -1.9582      2.00000
      4       0.1422      2.00000
      5       1.9022      2.00000
      6       2.8883      2.00000
      7       4.3103      2.00000
      8       5.0413      2.00000
      9       5.2930      2.00000
     10       6.2680      2.07044
     11       7.1928     -0.00001
     12       8.7400     -0.00000
     13       9.0693     -0.00000
     14       9.4408     -0.00000
     15      10.1677     -0.00000
     16      10.9165     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8712      2.00000
      2      -2.5529      2.00000
      3      -2.2274      2.00000
      4      -0.1699      2.00000
      5       2.1458      2.00000
      6       2.2300      2.00000
      7       3.7304      2.00000
      8       4.5962      2.00000
      9       4.7342      2.00000
     10       6.1806      2.04395
     11       7.3977     -0.00000
     12       8.2518     -0.00000
     13       9.3562     -0.00000
     14      10.1720     -0.00000
     15      10.5330     -0.00000
     16      11.2503     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3235      2.00000
      2      -2.8529      2.00000
      3      -2.0000      2.00000
      4      -0.6716      2.00000
      5       2.0371      2.00000
      6       2.5878      2.00000
      7       3.2211      2.00000
      8       3.7919      2.00000
      9       4.3606      2.00000
     10       5.5486      2.00000
     11       7.9790     -0.00000
     12       8.3068     -0.00000
     13       9.3978     -0.00000
     14      10.1679     -0.00000
     15      10.4604     -0.00000
     16      11.3900     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6142      2.00000
      2      -3.6142      2.00000
      3      -1.3352      2.00000
      4      -1.3352      2.00000
      5       2.4209      2.00000
      6       2.4209      2.00000
      7       3.2083      2.00000
      8       3.2083      2.00000
      9       4.7433      2.00000
     10       4.7433      2.00000
     11       8.4984     -0.00000
     12       8.4984     -0.00000
     13       9.3262     -0.00000
     14       9.3262     -0.00000
     15      11.1581     -0.00000
     16      11.1581     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9524      2.00000
      2      -3.0510      2.00000
      3      -2.3802      2.00000
      4      -0.0666      2.00000
      5       1.8430      2.00000
      6       3.8828      2.00000
      7       4.2369      2.00000
      8       5.0217      2.00000
      9       5.8562      2.00004
     10       6.8491     -0.03547
     11       7.1918     -0.00001
     12       7.2551     -0.00000
     13       8.7864     -0.00000
     14       9.2814     -0.00000
     15       9.6608     -0.00000
     16      11.2150     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8421      2.00000
      2      -2.9661      2.00000
      3      -2.3411      2.00000
      4      -0.0981      2.00000
      5       1.9452      2.00000
      6       3.1010      2.00000
      7       3.8581      2.00000
      8       4.8476      2.00000
      9       5.4637      2.00000
     10       6.4159      1.67911
     11       7.3037     -0.00000
     12       8.5324     -0.00000
     13       8.7783     -0.00000
     14       9.2120     -0.00000
     15      10.1991     -0.00000
     16      11.1403     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5197      2.00000
      2      -2.8008      2.00000
      3      -2.2167      2.00000
      4      -0.2736      2.00000
      5       2.0397      2.00000
      6       2.2678      2.00000
      7       3.4427      2.00000
      8       3.9693      2.00000
      9       4.3644      2.00000
     10       5.9476      2.00058
     11       8.0809     -0.00000
     12       8.2825     -0.00000
     13       9.5188     -0.00000
     14      10.3646     -0.00000
     15      10.5499     -0.00000
     16      11.3747     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0177      2.00000
      2      -2.9207      2.00000
      3      -1.8548      2.00000
      4      -0.6862      2.00000
      5       1.6033      2.00000
      6       2.4474      2.00000
      7       2.8443      2.00000
      8       3.4792      2.00000
      9       4.0403      2.00000
     10       4.8502      2.00000
     11       7.7744     -0.00000
     12       8.6760     -0.00000
     13       9.7075     -0.00000
     14      11.2716     -0.00000
     15      11.3933     -0.00000
     16      11.7497     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4199      2.00000
      2      -3.4199      2.00000
      3      -1.2707      2.00000
      4      -1.2707      2.00000
      5       1.7994      2.00000
      6       1.7994      2.00000
      7       3.2789      2.00000
      8       3.2789      2.00000
      9       4.0865      2.00000
     10       4.0865      2.00000
     11       8.0154     -0.00000
     12       8.0154     -0.00000
     13      10.7571     -0.00000
     14      10.7571     -0.00000
     15      11.8027     -0.00000
     16      11.8027     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7104      2.00000
      2      -3.3257      2.00000
      3      -2.3633      2.00000
      4      -0.2695      2.00000
      5       1.9862      2.00000
      6       3.5443      2.00000
      7       4.5303      2.00000
      8       5.6935      2.00000
      9       5.7552      2.00000
     10       6.0767      2.00980
     11       6.9671     -0.00521
     12       7.8691     -0.00000
     13       8.4201     -0.00000
     14       9.0271     -0.00000
     15       9.5791     -0.00000
     16      11.4074     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6040      2.00000
      2      -3.2471      2.00000
      3      -2.2989      2.00000
      4      -0.2662      2.00000
      5       2.0683      2.00000
      6       3.3204      2.00000
      7       3.6116      2.00000
      8       4.4746      2.00000
      9       5.5356      2.00000
     10       6.8074     -0.05436
     11       7.3086     -0.00000
     12       7.9650     -0.00000
     13       8.8402     -0.00000
     14       9.4363     -0.00000
     15      10.1510     -0.00000
     16      10.9980     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2964      2.00000
      2      -3.0676      2.00000
      3      -2.1173      2.00000
      4      -0.3415      2.00000
      5       2.1007      2.00000
      6       2.2814      2.00000
      7       3.2640      2.00000
      8       3.7048      2.00000
      9       4.3515      2.00000
     10       5.6324      2.00000
     11       8.1535     -0.00000
     12       9.1634     -0.00000
     13       9.2092     -0.00000
     14       9.7979     -0.00000
     15      10.8551     -0.00000
     16      11.5918     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8323      2.00000
      2      -3.0175      2.00000
      3      -1.7885      2.00000
      4      -0.6817      2.00000
      5       1.4730      2.00000
      6       2.1589      2.00000
      7       2.8304      2.00000
      8       3.6962      2.00000
      9       3.7662      2.00000
     10       4.5125      2.00000
     11       7.6781     -0.00000
     12       8.3940     -0.00000
     13      10.7635     -0.00000
     14      11.0931     -0.00000
     15      11.5345     -0.00000
     16      12.0576      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3275      2.00000
      2      -3.3275      2.00000
      3      -1.2548      2.00000
      4      -1.2548      2.00000
      5       1.5736      2.00000
      6       1.5736      2.00000
      7       3.3090      2.00000
      8       3.3090      2.00000
      9       3.8683      2.00000
     10       3.8683      2.00000
     11       7.7637     -0.00000
     12       7.7637     -0.00000
     13      11.6205     -0.00000
     14      11.6205     -0.00000
     15      11.8744     -0.00000
     16      11.8744     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5609      2.00000
      2      -3.5765      2.00000
      3      -0.5833      2.00000
      4       0.3367      2.00000
      5       2.6478      2.00000
      6       3.4933      2.00000
      7       3.5272      2.00000
      8       4.6845      2.00000
      9       5.2143      2.00000
     10       6.2535      2.07057
     11       8.1290     -0.00000
     12       8.2695     -0.00000
     13       9.0633     -0.00000
     14       9.9399     -0.00000
     15       9.9885     -0.00000
     16      10.5535     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4421      2.00000
      2      -3.4593      2.00000
      3      -0.9349      2.00000
      4       0.2441      2.00000
      5       2.5289      2.00000
      6       3.4421      2.00000
      7       3.6699      2.00000
      8       4.8002      2.00000
      9       5.3116      2.00000
     10       6.0323      2.00414
     11       8.2776     -0.00000
     12       8.5243     -0.00000
     13       8.8612     -0.00000
     14       9.3274     -0.00000
     15      10.0153     -0.00000
     16      10.5717     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0884      2.00000
      2      -3.1120      2.00000
      3      -1.7817      2.00000
      4      -0.1718      2.00000
      5       2.4366      2.00000
      6       3.6182      2.00000
      7       3.9966      2.00000
      8       4.9398      2.00000
      9       5.4267      2.00000
     10       5.6534      2.00000
     11       7.8964     -0.00000
     12       7.9561     -0.00000
     13       8.5772     -0.00000
     14       9.2904     -0.00000
     15       9.9253     -0.00000
     16      10.5201     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.5096      2.00000
      2      -2.7967      2.00000
      3      -2.5318      2.00000
      4      -0.9401      2.00000
      5       2.7403      2.00000
      6       3.9406      2.00000
      7       4.3789      2.00000
      8       4.6389      2.00000
      9       5.2891      2.00000
     10       5.8080      2.00001
     11       7.0696     -0.00049
     12       7.2312     -0.00000
     13       8.5964     -0.00000
     14       9.0371     -0.00000
     15       9.2772     -0.00000
     16      10.1413     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.7274      2.00000
      2      -3.7274      2.00000
      3      -1.7929      2.00000
      4      -1.7929      2.00000
      5       3.3740      2.00000
      6       3.3740      2.00000
      7       4.7720      2.00000
      8       4.7720      2.00000
      9       5.3700      2.00000
     10       5.3700      2.00000
     11       6.9790     -0.00408
     12       6.9790     -0.00408
     13       8.4902     -0.00000
     14       8.4902     -0.00000
     15       9.6579     -0.00000
     16       9.6579     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4523      2.00000
      2      -3.5591      2.00000
      3      -1.0538      2.00000
      4       0.5020      2.00000
      5       2.4907      2.00000
      6       3.6237      2.00000
      7       3.8223      2.00000
      8       4.8810      2.00000
      9       5.2395      2.00000
     10       5.8839      2.00010
     11       7.9829     -0.00000
     12       8.2960     -0.00000
     13       9.1201     -0.00000
     14       9.3957     -0.00000
     15      10.1338     -0.00000
     16      10.2234     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3346      2.00000
      2      -3.4418      2.00000
      3      -1.2570      2.00000
      4       0.3372      2.00000
      5       2.4721      2.00000
      6       3.0160      2.00000
      7       4.5091      2.00000
      8       4.5616      2.00000
      9       5.5278      2.00000
     10       5.8784      2.00009
     11       7.6919     -0.00000
     12       8.0799     -0.00000
     13       9.2225     -0.00000
     14       9.4978     -0.00000
     15       9.8063     -0.00000
     16      10.7032     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9848      2.00000
      2      -3.0942      2.00000
      3      -1.8797      2.00000
      4      -0.1625      2.00000
      5       2.5657      2.00000
      6       2.6949      2.00000
      7       4.5259      2.00000
      8       5.0153      2.00000
      9       5.3600      2.00000
     10       5.6683      2.00000
     11       7.1398     -0.00007
     12       8.2884     -0.00000
     13       8.8931     -0.00000
     14       9.0743     -0.00000
     15       9.8770     -0.00000
     16      11.0469     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4149      2.00000
      2      -2.7638      2.00000
      3      -2.5265      2.00000
      4      -0.9372      2.00000
      5       2.7734      2.00000
      6       3.0473      2.00000
      7       4.3377      2.00000
      8       4.6082      2.00000
      9       5.0555      2.00000
     10       5.8215      2.00001
     11       7.1888     -0.00002
     12       8.2121     -0.00000
     13       8.3989     -0.00000
     14       8.9963     -0.00000
     15       9.4729     -0.00000
     16      10.3708     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6529      2.00000
      2      -3.6529      2.00000
      3      -1.7833      2.00000
      4      -1.7833      2.00000
      5       3.2853      2.00000
      6       3.2853      2.00000
      7       3.9206      2.00000
      8       3.9206      2.00000
      9       5.5969      2.00000
     10       5.5969      2.00000
     11       7.5164     -0.00000
     12       7.5164     -0.00000
     13       8.8339     -0.00000
     14       8.8339     -0.00000
     15       9.5960     -0.00000
     16       9.5960     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1749      2.00000
      2      -3.4263      2.00000
      3      -1.8455      2.00000
      4       0.2936      2.00000
      5       2.3532      2.00000
      6       3.9536      2.00000
      7       4.3215      2.00000
      8       4.9595      2.00000
      9       5.3967      2.00000
     10       5.9797      2.00128
     11       7.7692     -0.00000
     12       8.0421     -0.00000
     13       8.0498     -0.00000
     14       9.5018     -0.00000
     15       9.8673     -0.00000
     16      10.5726     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0603      2.00000
      2      -3.3107      2.00000
      3      -1.9001      2.00000
      4       0.1603      2.00000
      5       2.4610      2.00000
      6       2.9471      2.00000
      7       4.3950      2.00000
      8       4.9783      2.00000
      9       5.5585      2.00000
     10       6.1354      2.02519
     11       7.0509     -0.00079
     12       8.0496     -0.00000
     13       8.9746     -0.00000
     14       9.3721     -0.00000
     15       9.7766     -0.00000
     16      10.8823     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7216      2.00000
      2      -2.9694      2.00000
      3      -2.1580      2.00000
      4      -0.2653      2.00000
      5       2.1728      2.00000
      6       2.7722      2.00000
      7       3.8449      2.00000
      8       4.6804      2.00000
      9       4.8920      2.00000
     10       6.3251      2.02326
     11       7.4045     -0.00000
     12       7.9759     -0.00000
     13       9.0507     -0.00000
     14       9.2669     -0.00000
     15      10.5009     -0.00000
     16      11.0066     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1786      2.00000
      2      -2.7418      2.00000
      3      -2.4098      2.00000
      4      -0.9321      2.00000
      5       2.0076      2.00000
      6       3.0669      2.00000
      7       3.6037      2.00000
      8       4.0082      2.00000
      9       4.5323      2.00000
     10       5.5667      2.00000
     11       7.9548     -0.00000
     12       8.3027     -0.00000
     13       9.0054     -0.00000
     14       9.7524     -0.00000
     15      10.0602     -0.00000
     16      10.8170     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4795      2.00000
      2      -3.4795      2.00000
      3      -1.7031      2.00000
      4      -1.7031      2.00000
      5       2.4423      2.00000
      6       2.4423      2.00000
      7       3.9154      2.00000
      8       3.9154      2.00000
      9       4.6770      2.00000
     10       4.6770      2.00000
     11       8.3749     -0.00000
     12       8.3749     -0.00000
     13       9.3073     -0.00000
     14       9.3073     -0.00000
     15      10.4284     -0.00000
     16      10.4284     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7922      2.00000
      2      -3.3228      2.00000
      3      -2.4618      2.00000
      4      -0.2544      2.00000
      5       2.5491      2.00000
      6       4.2380      2.00000
      7       4.4099      2.00000
      8       5.2468      2.00000
      9       5.5621      2.00000
     10       6.7027     -0.04747
     11       6.8520     -0.03425
     12       7.2133     -0.00001
     13       8.2318     -0.00000
     14       9.0888     -0.00000
     15       9.1959     -0.00000
     16      11.2439     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6828      2.00000
      2      -3.2155      2.00000
      3      -2.4393      2.00000
      4      -0.2874      2.00000
      5       2.6201      2.00000
      6       3.1989      2.00000
      7       4.3298      2.00000
      8       4.6314      2.00000
      9       5.3863      2.00000
     10       6.5563      0.58346
     11       7.1997     -0.00001
     12       7.9336     -0.00000
     13       8.5897     -0.00000
     14       8.9953     -0.00000
     15       9.8724     -0.00000
     16      11.1190     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3637      2.00000
      2      -2.9245      2.00000
      3      -2.4176      2.00000
      4      -0.4745      2.00000
      5       2.0789      2.00000
      6       2.7843      2.00000
      7       3.7308      2.00000
      8       3.9572      2.00000
      9       4.5324      2.00000
     10       5.8698      2.00007
     11       8.0262     -0.00000
     12       8.3419     -0.00000
     13       9.5344     -0.00000
     14       9.7278     -0.00000
     15      10.3397     -0.00000
     16      10.7884     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8693      2.00000
      2      -2.8305      2.00000
      3      -2.2182      2.00000
      4      -0.9430      2.00000
      5       1.5771      2.00000
      6       2.4645      2.00000
      7       3.3362      2.00000
      8       3.7432      2.00000
      9       4.4173      2.00000
     10       4.7244      2.00000
     11       7.9695     -0.00000
     12       8.8067     -0.00000
     13       9.4800     -0.00000
     14      10.2834     -0.00000
     15      10.9438     -0.00000
     16      11.5434     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2882      2.00000
      2      -3.2882      2.00000
      3      -1.6020      2.00000
      4      -1.6020      2.00000
      5       1.7786      2.00000
      6       1.7786      2.00000
      7       3.7704      2.00000
      8       3.7704      2.00000
      9       4.1452      2.00000
     10       4.1452      2.00000
     11       8.2111     -0.00000
     12       8.2111     -0.00000
     13      10.1124     -0.00000
     14      10.1124     -0.00000
     15      11.4543     -0.00000
     16      11.4543     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5910      2.00000
      2      -3.3314      2.00000
      3      -2.5797      2.00000
      4      -0.6445      2.00000
      5       2.5947      2.00000
      6       4.2111      2.00000
      7       4.6411      2.00000
      8       5.6729      2.00000
      9       5.7907      2.00001
     10       6.1866      2.04672
     11       6.9203     -0.01247
     12       7.4103     -0.00000
     13       8.0183     -0.00000
     14       8.7622     -0.00000
     15       8.8760     -0.00000
     16      10.8687     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4847      2.00000
      2      -3.2393      2.00000
      3      -2.5246      2.00000
      4      -0.6342      2.00000
      5       2.6209      2.00000
      6       3.5010      2.00000
      7       4.1078      2.00000
      8       4.6700      2.00000
      9       5.3232      2.00000
     10       6.6413      0.09469
     11       7.3174     -0.00000
     12       7.8760     -0.00000
     13       8.3666     -0.00000
     14       9.3651     -0.00000
     15       9.5976     -0.00000
     16      10.7260     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1777      2.00000
      2      -3.0125      2.00000
      3      -2.3748      2.00000
      4      -0.6840      2.00000
      5       2.1079      2.00000
      6       2.8043      2.00000
      7       3.3501      2.00000
      8       4.1097      2.00000
      9       4.4846      2.00000
     10       5.3539      2.00000
     11       8.2197     -0.00000
     12       9.0364     -0.00000
     13       9.5022     -0.00000
     14       9.7910     -0.00000
     15      10.1208     -0.00000
     16      11.1020     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7152      2.00000
      2      -2.9125      2.00000
      3      -2.0677      2.00000
      4      -0.9814      2.00000
      5       1.5011      2.00000
      6       2.1659      2.00000
      7       3.0895      2.00000
      8       3.8160      2.00000
      9       4.1931      2.00000
     10       4.4409      2.00000
     11       8.0561     -0.00000
     12       8.8655     -0.00000
     13       9.9786     -0.00000
     14      10.7522     -0.00000
     15      11.0158     -0.00000
     16      11.5459     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2134      2.00000
      2      -3.2134      2.00000
      3      -1.5277      2.00000
      4      -1.5277      2.00000
      5       1.5746      2.00000
      6       1.5746      2.00000
      7       3.3654      2.00000
      8       3.3654      2.00000
      9       4.1660      2.00000
     10       4.1660      2.00000
     11       8.2528     -0.00000
     12       8.2528     -0.00000
     13      10.4898     -0.00000
     14      10.4898     -0.00000
     15      11.7854     -0.00000
     16      11.7854     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8740      2.00000
      2      -3.0636      2.00000
      3      -2.4798      2.00000
      4      -0.5354      2.00000
      5       2.3500      2.00000
      6       4.2948      2.00000
      7       4.5977      2.00000
      8       5.2294      2.00000
      9       5.8246      2.00002
     10       6.9973     -0.00277
     11       7.1914     -0.00001
     12       7.1998     -0.00001
     13       7.9507     -0.00000
     14       8.9342     -0.00000
     15       9.2172     -0.00000
     16      10.3647     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7632      2.00000
      2      -2.9596      2.00000
      3      -2.4570      2.00000
      4      -0.5506      2.00000
      5       2.3970      2.00000
      6       3.2042      2.00000
      7       4.5114      2.00000
      8       5.0233      2.00000
      9       5.4589      2.00000
     10       6.3177      2.03487
     11       7.0977     -0.00023
     12       8.2856     -0.00000
     13       8.8318     -0.00000
     14       9.0174     -0.00000
     15       9.5349     -0.00000
     16      10.5741     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4387      2.00000
      2      -2.6980      2.00000
      3      -2.4215      2.00000
      4      -0.6725      2.00000
      5       2.0115      2.00000
      6       2.8777      2.00000
      7       3.4618      2.00000
      8       4.0451      2.00000
      9       4.9020      2.00000
     10       5.5453      2.00000
     11       8.1299     -0.00000
     12       8.4377     -0.00000
     13       9.4941     -0.00000
     14      10.0296     -0.00000
     15      10.2663     -0.00000
     16      11.1562     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9317      2.00000
      2      -2.7985      2.00000
      3      -2.0829      2.00000
      4      -1.0049      2.00000
      5       1.6459      2.00000
      6       2.5345      2.00000
      7       3.1718      2.00000
      8       3.4764      2.00000
      9       4.3700      2.00000
     10       4.6563      2.00000
     11       8.3620     -0.00000
     12       9.1313     -0.00000
     13       9.4767     -0.00000
     14      10.5657     -0.00000
     15      10.9526     -0.00000
     16      11.3193     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3228      2.00000
      2      -3.3228      2.00000
      3      -1.5172      2.00000
      4      -1.5172      2.00000
      5       1.8471      2.00000
      6       1.8471      2.00000
      7       3.4389      2.00000
      8       3.4389      2.00000
      9       4.1234      2.00000
     10       4.1234      2.00000
     11       8.6875     -0.00000
     12       8.6875     -0.00000
     13      10.3478     -0.00000
     14      10.3478     -0.00000
     15      11.0453     -0.00000
     16      11.0453     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2432      2.00000
      2      -3.2176      2.00000
      3      -1.7942      2.00000
      4      -0.0946      2.00000
      5       2.2032      2.00000
      6       3.8624      2.00000
      7       4.1777      2.00000
      8       5.6130      2.00000
      9       5.6607      2.00000
     10       6.2298      2.06512
     11       7.9228     -0.00000
     12       8.0681     -0.00000
     13       8.2368     -0.00000
     14       9.1518     -0.00000
     15       9.5331     -0.00000
     16      10.3481     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1276      2.00000
      2      -3.1048      2.00000
      3      -1.8495      2.00000
      4      -0.1911      2.00000
      5       2.2786      2.00000
      6       2.9625      2.00000
      7       4.5475      2.00000
      8       5.1218      2.00000
      9       5.6009      2.00000
     10       6.4216      1.64433
     11       7.1579     -0.00004
     12       8.2910     -0.00000
     13       9.0190     -0.00000
     14       9.1750     -0.00000
     15       9.5576     -0.00000
     16      10.6485     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7857      2.00000
      2      -2.7738      2.00000
      3      -2.1259      2.00000
      4      -0.4909      2.00000
      5       2.1693      2.00000
      6       2.7616      2.00000
      7       3.6657      2.00000
      8       4.5858      2.00000
      9       5.3869      2.00000
     10       5.8881      2.00011
     11       7.2090     -0.00001
     12       8.7913     -0.00000
     13       9.1448     -0.00000
     14       9.3789     -0.00000
     15      10.5402     -0.00000
     16      10.8708     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2351      2.00000
      2      -2.7446      2.00000
      3      -2.2486      2.00000
      4      -0.9660      2.00000
      5       2.0915      2.00000
      6       3.1694      2.00000
      7       3.3120      2.00000
      8       3.7245      2.00000
      9       4.6890      2.00000
     10       5.1136      2.00000
     11       7.9160     -0.00000
     12       8.9670     -0.00000
     13       9.4376     -0.00000
     14       9.8977     -0.00000
     15      10.1665     -0.00000
     16      11.0502     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5194      2.00000
      2      -3.5194      2.00000
      3      -1.6004      2.00000
      4      -1.6004      2.00000
      5       2.5092      2.00000
      6       2.5092      2.00000
      7       3.7417      2.00000
      8       3.7417      2.00000
      9       4.3644      2.00000
     10       4.3644      2.00000
     11       8.8481     -0.00000
     12       8.8481     -0.00000
     13       9.3215     -0.00000
     14       9.3215     -0.00000
     15      10.8027     -0.00000
     16      10.8027     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4881      2.00000
      2      -3.4525      2.00000
      3      -0.9810      2.00000
      4       0.2342      2.00000
      5       2.3771      2.00000
      6       3.5768      2.00000
      7       3.6455      2.00000
      8       5.3117      2.00000
      9       5.3509      2.00000
     10       6.1868      2.04681
     11       8.2429     -0.00000
     12       8.4080     -0.00000
     13       8.8832     -0.00000
     14       9.1131     -0.00000
     15      10.0781     -0.00000
     16      10.4775     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3699      2.00000
      2      -3.3368      2.00000
      3      -1.1925      2.00000
      4       0.0883      2.00000
      5       2.3941      2.00000
      6       3.1005      2.00000
      7       4.2046      2.00000
      8       4.5566      2.00000
      9       5.9419      2.00050
     10       6.1408      2.02716
     11       7.7521     -0.00000
     12       8.5331     -0.00000
     13       8.7714     -0.00000
     14       9.5743     -0.00000
     15       9.6954     -0.00000
     16      10.7842     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0188      2.00000
      2      -2.9953      2.00000
      3      -1.8508      2.00000
      4      -0.2944      2.00000
      5       2.3906      2.00000
      6       3.0480      2.00000
      7       4.1161      2.00000
      8       4.7817      2.00000
      9       5.3214      2.00000
     10       6.0799      2.01038
     11       7.2177     -0.00001
     12       8.5193     -0.00000
     13       9.0852     -0.00000
     14       9.1884     -0.00000
     15       9.6940     -0.00000
     16      10.8874     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4458      2.00000
      2      -2.7778      2.00000
      3      -2.4293      2.00000
      4      -0.9393      2.00000
      5       2.5826      2.00000
      6       3.4672      2.00000
      7       3.9453      2.00000
      8       4.6069      2.00000
      9       5.0676      2.00000
     10       5.4050      2.00000
     11       7.0098     -0.00209
     12       8.2629     -0.00000
     13       8.8847     -0.00000
     14       9.3531     -0.00000
     15       9.6898     -0.00000
     16      10.5461     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6771      2.00000
      2      -3.6771      2.00000
      3      -1.7196      2.00000
      4      -1.7196      2.00000
      5       3.1607      2.00000
      6       3.1607      2.00000
      7       4.1956      2.00000
      8       4.1956      2.00000
      9       5.0659      2.00000
     10       5.0659      2.00000
     11       7.3628     -0.00000
     12       7.3628     -0.00000
     13       9.5556     -0.00000
     14       9.5556     -0.00000
     15       9.7463     -0.00000
     16       9.7463     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2768      2.00000
      2      -4.1787      2.00000
      3      -0.3502      2.00000
      4       0.3415      2.00000
      5       3.4005      2.00000
      6       3.7787      2.00000
      7       3.9486      2.00000
      8       4.2873      2.00000
      9       4.7184      2.00000
     10       5.8195      2.00001
     11       7.8082     -0.00000
     12       8.2892     -0.00000
     13       9.1847     -0.00000
     14      10.0252     -0.00000
     15      10.1048     -0.00000
     16      10.1746     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1582      2.00000
      2      -4.0606      2.00000
      3      -0.6898      2.00000
      4       0.1079      2.00000
      5       3.3555      2.00000
      6       3.6315      2.00000
      7       4.1734      2.00000
      8       4.4652      2.00000
      9       4.8180      2.00000
     10       5.9563      2.00072
     11       7.6308     -0.00000
     12       8.6462     -0.00000
     13       8.9663     -0.00000
     14       9.2632     -0.00000
     15      10.0095     -0.00000
     16      10.2106     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8055      2.00000
      2      -3.7099      2.00000
      3      -1.5191      2.00000
      4      -0.5617      2.00000
      5       3.4428      2.00000
      6       3.7628      2.00000
      7       4.5219      2.00000
      8       4.7543      2.00000
      9       5.1629      2.00000
     10       6.2206      2.06175
     11       6.9940     -0.00297
     12       7.9767     -0.00000
     13       8.2016     -0.00000
     14       8.8374     -0.00000
     15       9.4796     -0.00000
     16       9.8476     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2285      2.00000
      2      -3.1425      2.00000
      3      -2.5033      2.00000
      4      -1.4648      2.00000
      5       3.8672      2.00000
      6       4.1914      2.00000
      7       4.9671      2.00000
      8       5.0339      2.00000
      9       5.4648      2.00000
     10       5.7274      2.00000
     11       6.9922     -0.00309
     12       7.0869     -0.00031
     13       7.4934     -0.00000
     14       8.2231     -0.00000
     15       8.6593     -0.00000
     16       8.8691     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.4512      2.00000
      2      -3.4512      2.00000
      3      -2.3633      2.00000
      4      -2.3633      2.00000
      5       4.4958      2.00000
      6       4.4958      2.00000
      7       4.9042      2.00000
      8       4.9042      2.00000
      9       5.5147      2.00000
     10       5.5147      2.00000
     11       6.8905     -0.02018
     12       6.8905     -0.02018
     13       7.7193     -0.00000
     14       7.7193     -0.00000
     15       8.2563     -0.00000
     16       8.2563     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1645      2.00000
      2      -4.1402      2.00000
      3      -0.8496      2.00000
      4       0.3331      2.00000
      5       3.3875      2.00000
      6       3.9134      2.00000
      7       4.1475      2.00000
      8       4.7051      2.00000
      9       4.7613      2.00000
     10       5.8119      2.00001
     11       7.1542     -0.00004
     12       8.4558     -0.00000
     13       9.2498     -0.00000
     14       9.3205     -0.00000
     15       9.8669     -0.00000
     16      10.2790     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0471      2.00000
      2      -4.0224      2.00000
      3      -1.0360      2.00000
      4       0.0772      2.00000
      5       3.1726      2.00000
      6       3.5740      2.00000
      7       4.1830      2.00000
      8       4.8845      2.00000
      9       5.3025      2.00000
     10       5.9602      2.00080
     11       7.0848     -0.00033
     12       7.8646     -0.00000
     13       9.1098     -0.00000
     14       9.5320     -0.00000
     15       9.8569     -0.00000
     16      10.2490     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6983      2.00000
      2      -3.6728      2.00000
      3      -1.6260      2.00000
      4      -0.5878      2.00000
      5       2.8207      2.00000
      6       3.8936      2.00000
      7       4.0850      2.00000
      8       5.4496      2.00000
      9       5.4597      2.00000
     10       6.1410      2.02724
     11       6.7967     -0.05904
     12       7.1889     -0.00001
     13       8.5607     -0.00000
     14       9.0195     -0.00000
     15       9.3866     -0.00000
     16      10.5735     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1308      2.00000
      2      -3.1070      2.00000
      3      -2.4834      2.00000
      4      -1.4597      2.00000
      5       3.0110      2.00000
      6       4.2438      2.00000
      7       4.4293      2.00000
      8       4.8691      2.00000
      9       5.5612      2.00000
     10       5.8990      2.00016
     11       6.9825     -0.00380
     12       7.1779     -0.00002
     13       8.1536     -0.00000
     14       8.4181     -0.00000
     15       8.6050     -0.00000
     16       9.8422     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3746      2.00000
      2      -3.3746      2.00000
      3      -2.3401      2.00000
      4      -2.3401      2.00000
      5       3.6281      2.00000
      6       3.6281      2.00000
      7       4.9828      2.00000
      8       4.9828      2.00000
      9       5.3307      2.00000
     10       5.3307      2.00000
     11       7.3766     -0.00000
     12       7.3766     -0.00000
     13       7.9091     -0.00000
     14       7.9091     -0.00000
     15       8.9170     -0.00000
     16       8.9170     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8807      2.00000
      2      -3.9704      2.00000
      3      -1.6676      2.00000
      4      -0.1694      2.00000
      5       3.5879      2.00000
      6       4.2481      2.00000
      7       4.6447      2.00000
      8       4.9539      2.00000
      9       5.3590      2.00000
     10       6.0285      2.00382
     11       6.4903      1.12656
     12       7.9130     -0.00000
     13       8.1766     -0.00000
     14       9.2008     -0.00000
     15       9.6024     -0.00000
     16      10.0723     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7665      2.00000
      2      -3.8544      2.00000
      3      -1.7113      2.00000
      4      -0.3008      2.00000
      5       3.1634      2.00000
      6       3.5594      2.00000
      7       4.3225      2.00000
      8       5.5554      2.00000
      9       5.8821      2.00010
     10       6.1396      2.02672
     11       6.4351      1.55577
     12       7.0911     -0.00028
     13       8.4837     -0.00000
     14       9.4641     -0.00000
     15       9.7307     -0.00000
     16      10.3294     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4293      2.00000
      2      -3.5113      2.00000
      3      -1.9360      2.00000
      4      -0.7422      2.00000
      5       2.3657      2.00000
      6       3.2617      2.00000
      7       4.2679      2.00000
      8       4.9010      2.00000
      9       5.7696      2.00000
     10       6.3038      2.05176
     11       6.5337      0.76266
     12       7.4286     -0.00000
     13       8.5897     -0.00000
     14       9.2332     -0.00000
     15      10.1202     -0.00000
     16      10.7578     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8897      2.00000
      2      -2.9597      2.00000
      3      -2.4725      2.00000
      4      -1.4477      2.00000
      5       2.1783      2.00000
      6       3.3224      2.00000
      7       3.6203      2.00000
      8       4.9166      2.00000
      9       4.9616      2.00000
     10       6.0011      2.00210
     11       6.9672     -0.00520
     12       8.0067     -0.00000
     13       8.6440     -0.00000
     14       9.4291     -0.00000
     15       9.4887     -0.00000
     16      11.1153     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1982      2.00000
      2      -3.1982      2.00000
      3      -2.2395      2.00000
      4      -2.2395      2.00000
      5       2.6139      2.00000
      6       2.6139      2.00000
      7       4.0754      2.00000
      8       4.0754      2.00000
      9       5.4718      2.00000
     10       5.4718      2.00000
     11       7.6293     -0.00000
     12       7.6293     -0.00000
     13       8.8903     -0.00000
     14       8.8903     -0.00000
     15      10.4051     -0.00000
     16      10.4051     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4797      2.00000
      2      -3.7650      2.00000
      3      -2.3815      2.00000
      4      -0.8266      2.00000
      5       3.9357      2.00000
      6       4.7246      2.00000
      7       5.1696      2.00000
      8       5.1798      2.00000
      9       5.8136      2.00001
     10       5.9480      2.00059
     11       6.7148     -0.05874
     12       6.9889     -0.00331
     13       7.3001     -0.00000
     14       8.5919     -0.00000
     15       8.7772     -0.00000
     16       9.7647     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3713      2.00000
      2      -3.6514      2.00000
      3      -2.3575      2.00000
      4      -0.8500      2.00000
      5       3.4752      2.00000
      6       3.6280      2.00000
      7       4.7117      2.00000
      8       5.2604      2.00000
      9       5.8596      2.00005
     10       6.1579      2.03390
     11       6.4841      1.17872
     12       7.1241     -0.00011
     13       8.1835     -0.00000
     14       8.7637     -0.00000
     15       9.5468     -0.00000
     16      10.1355     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0555      2.00000
      2      -3.3177      2.00000
      3      -2.3496      2.00000
      4      -1.0103      2.00000
      5       2.3396      2.00000
      6       2.8959      2.00000
      7       3.9320      2.00000
      8       4.8338      2.00000
      9       5.2345      2.00000
     10       6.0333      2.00423
     11       6.5193      0.88192
     12       8.2726     -0.00000
     13       9.2312     -0.00000
     14       9.6028     -0.00000
     15      10.2502     -0.00000
     16      10.5716     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5686      2.00000
      2      -2.7953      2.00000
      3      -2.5275      2.00000
      4      -1.4588      2.00000
      5       1.7819      2.00000
      6       2.5353      2.00000
      7       2.9557      2.00000
      8       4.1071      2.00000
      9       5.2064      2.00000
     10       5.9386      2.00046
     11       7.0422     -0.00098
     12       8.4365     -0.00000
     13       9.2643     -0.00000
     14      10.0712     -0.00000
     15      10.8012     -0.00000
     16      11.3620     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0029      2.00000
      2      -3.0029      2.00000
      3      -2.1183      2.00000
      4      -2.1183      2.00000
      5       1.9414      2.00000
      6       1.9414      2.00000
      7       3.2350      2.00000
      8       3.2350      2.00000
      9       5.6384      2.00000
     10       5.6384      2.00000
     11       7.7326     -0.00000
     12       7.7326     -0.00000
     13       9.6272     -0.00000
     14       9.6272     -0.00000
     15      11.5198     -0.00000
     16      11.5198     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2715      2.00000
      2      -3.6245      2.00000
      3      -2.6597      2.00000
      4      -1.2024      2.00000
      5       3.9784      2.00000
      6       4.9452      2.00000
      7       5.3694      2.00000
      8       5.5110      2.00000
      9       6.0329      2.00419
     10       6.1185      2.01965
     11       6.4053      1.74017
     12       6.9469     -0.00772
     13       7.3842     -0.00000
     14       7.8449     -0.00000
     15       8.3352     -0.00000
     16       9.3203     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1663      2.00000
      2      -3.5142      2.00000
      3      -2.6157      2.00000
      4      -1.1878      2.00000
      5       3.5167      2.00000
      6       3.9394      2.00000
      7       4.6185      2.00000
      8       5.0754      2.00000
      9       5.8906      2.00012
     10       6.2399      2.06812
     11       6.4347      1.55864
     12       7.5779     -0.00000
     13       7.8301     -0.00000
     14       8.7663     -0.00000
     15       9.3498     -0.00000
     16       9.5858     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8633      2.00000
      2      -3.1938      2.00000
      3      -2.5324      2.00000
      4      -1.2220      2.00000
      5       2.4103      2.00000
      6       2.8654      2.00000
      7       3.6603      2.00000
      8       4.7780      2.00000
      9       4.8466      2.00000
     10       6.0237      2.00345
     11       6.7839     -0.06405
     12       8.6392     -0.00000
     13       9.2149     -0.00000
     14       9.5925     -0.00000
     15      10.4451     -0.00000
     16      10.6817     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4105      2.00000
      2      -2.7463      2.00000
      3      -2.5172      2.00000
      4      -1.4965      2.00000
      5       1.7301      2.00000
      6       2.2407      2.00000
      7       2.7317      2.00000
      8       3.6440      2.00000
      9       5.2022      2.00000
     10       5.9541      2.00068
     11       7.2608     -0.00000
     12       8.4114     -0.00000
     13       9.7576     -0.00000
     14      10.5763     -0.00000
     15      10.7312     -0.00000
     16      11.4696     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9292      2.00000
      2      -2.9292      2.00000
      3      -2.0391      2.00000
      4      -2.0391      2.00000
      5       1.7414      2.00000
      6       1.7414      2.00000
      7       2.8435      2.00000
      8       2.8435      2.00000
      9       5.6459      2.00000
     10       5.6459      2.00000
     11       7.8429     -0.00000
     12       7.8429     -0.00000
     13      10.1328     -0.00000
     14      10.1328     -0.00000
     15      11.3334     -0.00000
     16      11.3334     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5898      2.00000
      2      -3.5743      2.00000
      3      -2.3477      2.00000
      4      -0.9960      2.00000
      5       3.7017      2.00000
      6       4.5586      2.00000
      7       5.0592      2.00000
      8       5.4251      2.00000
      9       6.1152      2.01870
     10       6.4211      1.64762
     11       6.8222     -0.04756
     12       7.2323     -0.00000
     13       7.3189     -0.00000
     14       8.2556     -0.00000
     15       8.6142     -0.00000
     16       9.1792     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4790      2.00000
      2      -3.4643      2.00000
      3      -2.3236      2.00000
      4      -1.0107      2.00000
      5       3.1980      2.00000
      6       3.9082      2.00000
      7       4.4578      2.00000
      8       5.3319      2.00000
      9       6.0909      2.01259
     10       6.3661      1.91696
     11       6.5929      0.33196
     12       7.2572     -0.00000
     13       8.4116     -0.00000
     14       8.4570     -0.00000
     15       9.2224     -0.00000
     16       9.8318     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1551      2.00000
      2      -3.1433      2.00000
      3      -2.3206      2.00000
      4      -1.1357      2.00000
      5       2.2674      2.00000
      6       3.0476      2.00000
      7       3.9610      2.00000
      8       4.4444      2.00000
      9       5.1102      2.00000
     10       6.2990      2.05618
     11       7.0159     -0.00182
     12       8.1468     -0.00000
     13       8.8681     -0.00000
     14       9.7982     -0.00000
     15       9.9556     -0.00000
     16      10.9354     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6496      2.00000
      2      -2.6454      2.00000
      3      -2.5332      2.00000
      4      -1.4983      2.00000
      5       1.8455      2.00000
      6       2.5599      2.00000
      7       2.9106      2.00000
      8       3.8727      2.00000
      9       4.9604      2.00000
     10       6.0385      2.00470
     11       7.4692     -0.00000
     12       8.2227     -0.00000
     13       9.5989     -0.00000
     14      10.2753     -0.00000
     15      10.8993     -0.00000
     16      11.0571     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0458      2.00000
      2      -3.0458      2.00000
      3      -2.0502      2.00000
      4      -2.0502      2.00000
      5       2.0267      2.00000
      6       2.0267      2.00000
      7       3.0426      2.00000
      8       3.0426      2.00000
      9       5.5187      2.00000
     10       5.5187      2.00000
     11       7.9119     -0.00000
     12       7.9119     -0.00000
     13      10.2762     -0.00000
     14      10.2762     -0.00000
     15      10.8632     -0.00000
     16      10.8632     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9645      2.00000
      2      -3.8231      2.00000
      3      -1.5826      2.00000
      4      -0.4122      2.00000
      5       3.4382      2.00000
      6       4.1320      2.00000
      7       4.4026      2.00000
      8       5.1349      2.00000
      9       5.6373      2.00000
     10       6.2775      2.06838
     11       7.2953     -0.00000
     12       8.0726     -0.00000
     13       8.2253     -0.00000
     14       8.5653     -0.00000
     15       9.3814     -0.00000
     16       9.4669     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8491      2.00000
      2      -3.7094      2.00000
      3      -1.6287      2.00000
      4      -0.5219      2.00000
      5       2.9997      2.00000
      6       3.7231      2.00000
      7       4.1683      2.00000
      8       5.2402      2.00000
      9       6.1445      2.02853
     10       6.3309      2.01249
     11       7.1196     -0.00012
     12       7.3494     -0.00000
     13       8.3555     -0.00000
     14       8.8649     -0.00000
     15       9.5104     -0.00000
     16      10.0878     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5077      2.00000
      2      -3.3750      2.00000
      3      -1.8766      2.00000
      4      -0.8838      2.00000
      5       2.4126      2.00000
      6       3.1908      2.00000
      7       4.1561      2.00000
      8       4.8304      2.00000
      9       5.6053      2.00000
     10       6.3082      2.04720
     11       6.9096     -0.01491
     12       7.8860     -0.00000
     13       8.5105     -0.00000
     14       8.8666     -0.00000
     15      10.4194     -0.00000
     16      10.5647     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9582      2.00000
      2      -2.8484      2.00000
      3      -2.4647      2.00000
      4      -1.4615      2.00000
      5       2.3004      2.00000
      6       3.1450      2.00000
      7       3.6791      2.00000
      8       4.4660      2.00000
      9       4.9005      2.00000
     10       6.0323      2.00414
     11       7.1790     -0.00002
     12       8.1935     -0.00000
     13       8.5397     -0.00000
     14       9.6906     -0.00000
     15       9.8607     -0.00000
     16      10.9681     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2460      2.00000
      2      -3.2460      2.00000
      3      -2.1609      2.00000
      4      -2.1609      2.00000
      5       2.7334      2.00000
      6       2.7334      2.00000
      7       3.7571      2.00000
      8       3.7571      2.00000
      9       5.3830      2.00000
     10       5.3830      2.00000
     11       7.7640     -0.00000
     12       7.7640     -0.00000
     13       9.0976     -0.00000
     14       9.0976     -0.00000
     15      10.5966     -0.00000
     16      10.5966     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.2073      2.00000
      2      -4.0647      2.00000
      3      -0.7533      2.00000
      4       0.1241      2.00000
      5       3.3168      2.00000
      6       3.8553      2.00000
      7       3.9916      2.00000
      8       4.8400      2.00000
      9       4.8527      2.00000
     10       5.9932      2.00176
     11       7.9440     -0.00000
     12       8.2874     -0.00000
     13       8.9384     -0.00000
     14       9.2874     -0.00000
     15       9.6673     -0.00000
     16      10.1342     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0894      2.00000
      2      -3.9479      2.00000
      3      -0.9523      2.00000
      4      -0.0993      2.00000
      5       3.1144      2.00000
      6       3.7689      2.00000
      7       4.0479      2.00000
      8       4.4258      2.00000
      9       5.6719      2.00000
     10       6.1314      2.02381
     11       7.6146     -0.00000
     12       8.1463     -0.00000
     13       8.4559     -0.00000
     14       9.4881     -0.00000
     15       9.8105     -0.00000
     16      10.0404     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7389      2.00000
      2      -3.6022      2.00000
      3      -1.5892      2.00000
      4      -0.6667      2.00000
      5       2.8951      2.00000
      6       3.7695      2.00000
      7       4.1108      2.00000
      8       4.8735      2.00000
      9       5.6967      2.00000
     10       6.2487      2.06995
     11       7.1971     -0.00001
     12       7.4373     -0.00000
     13       8.2935     -0.00000
     14       8.9572     -0.00000
     15       9.3638     -0.00000
     16      10.6373     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1674      2.00000
      2      -3.0475      2.00000
      3      -2.4854      2.00000
      4      -1.4540      2.00000
      5       3.0905      2.00000
      6       4.0684      2.00000
      7       4.5970      2.00000
      8       4.7141      2.00000
      9       5.1897      2.00000
     10       5.9783      2.00124
     11       6.7323     -0.06811
     12       7.7218     -0.00000
     13       8.0188     -0.00000
     14       8.4478     -0.00000
     15       8.7623     -0.00000
     16      10.1038     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.4029      2.00000
      2      -3.4029      2.00000
      3      -2.2926      2.00000
      4      -2.2926      2.00000
      5       3.7133      2.00000
      6       3.7133      2.00000
      7       4.7078      2.00000
      8       4.7078      2.00000
      9       5.3376      2.00000
     10       5.3376      2.00000
     11       7.1091     -0.00017
     12       7.1091     -0.00017
     13       8.2154     -0.00000
     14       8.2154     -0.00000
     15       9.1838     -0.00000
     16       9.1838     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.777 -67.318   0.032  -0.012  -0.000   0.052  -0.020  -0.000
-67.318 116.354  -0.053   0.020   0.000  -0.085   0.032   0.000
  0.032  -0.053   9.186   0.001  -0.000  14.629   0.002  -0.000
 -0.012   0.020   0.001   9.188  -0.000   0.002  14.632  -0.000
 -0.000   0.000  -0.000  -0.000   9.187  -0.000  -0.000  14.631
  0.052  -0.085  14.629   0.002  -0.000  23.307   0.003  -0.000
 -0.020   0.032   0.002  14.632  -0.000   0.003  23.312  -0.000
 -0.000   0.000  -0.000  -0.000  14.631  -0.000  -0.000  23.310
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
  0.002  -0.004  -0.002   0.004  -0.000  -0.003   0.007  -0.000
  0.001  -0.003  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.003
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.007  -0.109   0.036   0.000   0.018  -0.006   0.000   0.000   0.001  -0.005   0.000   0.002
  0.007   0.006   0.050  -0.018  -0.000  -0.013   0.004  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.109   0.050   2.679  -0.003   0.000  -0.667  -0.019   0.000   0.000   0.008  -0.048   0.000  -0.012
  0.036  -0.018  -0.003   2.502  -0.000  -0.019  -0.629   0.000   0.000   0.043  -0.077   0.000   0.002
  0.000  -0.000   0.000  -0.000   2.705   0.000   0.000  -0.695   0.120   0.000   0.000   0.013   0.000
  0.018  -0.013  -0.667  -0.019   0.000   0.197   0.010   0.000  -0.000  -0.002   0.011   0.000   0.003
 -0.006   0.004  -0.019  -0.629   0.000   0.010   0.187   0.000   0.000  -0.011   0.018   0.000   0.000
  0.000   0.000   0.000   0.000  -0.695   0.000   0.000   0.208  -0.030   0.000   0.000  -0.002  -0.000
 -0.000   0.000   0.000   0.000   0.120   0.000   0.000  -0.030   0.018   0.000   0.000   0.002   0.000
  0.001   0.001   0.008   0.043   0.000  -0.002  -0.011   0.000  -0.000   0.007  -0.001   0.000   0.000
 -0.005   0.001  -0.048  -0.077   0.000   0.011   0.018   0.000  -0.000  -0.001   0.019  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.002   0.002   0.000  -0.000   0.007   0.000
  0.002   0.000  -0.012   0.002  -0.000   0.003   0.000   0.000   0.000   0.000  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.61182    -7.61182    -7.61182
  Ewald    -201.98353  -221.05733  -217.85756     0.00000    -0.30556    -0.00000
  Hartree    14.81483     7.63299     6.60837    -0.00000    -0.87245    -0.00000
  E(xc)     -80.04297   -80.07174   -79.89536     0.00000    -0.05213     0.00000
  Local    -120.77038   -96.35293   -98.56768     0.00000     0.82057    -0.00000
  n-local   331.78727   331.95307   331.07015     0.01757     0.56964    -0.58868
  augment   -68.62315   -68.88307   -68.73558     0.00000    -0.10348     0.00000
  Kinetic   132.48638   134.43754   135.94174     0.70852     0.09566    -0.01544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05661     0.04671     0.95225     0.00000     0.15225     0.00000
  in kB       0.72401     0.59736    12.17825     0.00000     1.94708     0.00000
  external pressure =        4.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.28
      direct lattice vectors                 reciprocal lattice vectors
     4.308809260  0.000000000  0.000000000     0.232082680  0.000000000  0.000000000
     0.000000000  4.569577833 -0.703409651     0.000000000  0.217168390 -0.010850207
     0.000000000  0.315469308  6.314161477     0.000000000  0.024192973  0.157165423

  length of vectors
     4.308809260  4.623399908  6.322037333     0.232082680  0.217439271  0.159016572


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.340E-13 0.865E+01 -.147E+02   -.154E-14 -.131E+02 0.164E+02   0.000E+00 0.451E+01 -.150E+01   -.908E-16 -.152E-03 0.276E-04
   -.285E-13 -.110E+02 -.178E+02   0.158E-14 0.150E+02 0.206E+02   -.173E-17 -.402E+01 -.289E+01   0.172E-15 0.129E-03 -.583E-04
   -.431E-13 0.110E+02 0.178E+02   0.193E-14 -.150E+02 -.206E+02   0.173E-17 0.402E+01 0.289E+01   -.288E-15 -.129E-03 0.583E-04
   -.169E-13 -.865E+01 0.147E+02   -.329E-14 0.131E+02 -.164E+02   0.000E+00 -.451E+01 0.150E+01   0.143E-15 0.152E-03 -.276E-04
 -----------------------------------------------------------------------------------------------
   -.123E-12 0.640E-06 0.183E-04   -.132E-14 0.000E+00 -.711E-14   0.000E+00 0.000E+00 0.000E+00   -.629E-16 -.821E-10 -.118E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23161      3.49718      3.77726         0.000000      0.026619      0.138832
      1.07720      0.89209      4.80278         0.000000      0.011004     -0.039577
      3.23161      3.99296      0.80797         0.000000     -0.011004      0.039577
      1.07720      1.38786      1.83350         0.000000     -0.026619     -0.138832
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.18478081 eV

  energy  without entropy=      -16.18659288  energy(sigma->0) =      -16.18538483
 
 d Force = 0.1182503E-02[ 0.116E-02, 0.121E-02]  d Energy = 0.1224595E-02-0.421E-04
 d Force = 0.2513154E+00[ 0.250E+00, 0.253E+00]  d Ewald  = 0.3567689E+00-0.105E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001225  1 .order   -0.001231   -0.001253   -0.001210
  (g-gl).g = 0.136E-01      g.g   = 0.148E-01  gl.gl    = 0.212E-02
 g(Force)  = 0.210E-02   g(Stress)= 0.127E-01 ortho     = 0.335E-04
 gamma     =   6.38680
 trial     =   0.08354
 opt step  =   0.33416  (harmonic =   2.45665) maximal distance =0.01802037
 next E    =   -16.201976   (d E  =  -0.01842)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.1052: real time    4.1609


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0122
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8678: real time    0.8711
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8827: real time    0.8953

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.2974392E-02  (-0.1896227E-01)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2039429 magnetization 

 Broyden mixing:
  rms(total) = 0.10754E-01    rms(broyden)= 0.10753E-01
  rms(prec ) = 0.18543E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62258705
  Ewald energy   TEWEN  =      -641.94911497
  -Hartree energ DENC   =       -28.46633494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77528065
  PAW double counting   =      1138.47207755     -922.84932463
  entropy T*S    EENTRO =         0.00099460
  eigenvalues    EBANDS =        30.19903139
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18775514 eV

  energy without entropy =      -16.18874975  energy(sigma->0) =      -16.18808668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0106: real time    1.0120
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0245: real time    1.0364

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) :-0.5700050E-03  (-0.8218244E-03)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2033742 magnetization 

 Broyden mixing:
  rms(total) = 0.57567E-02    rms(broyden)= 0.57566E-02
  rms(prec ) = 0.10909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1374
  1.1374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62258705
  Ewald energy   TEWEN  =      -641.94911497
  -Hartree energ DENC   =       -28.41660611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77308811
  PAW double counting   =      1135.23823771     -919.61347910
  entropy T*S    EENTRO =         0.00103821
  eigenvalues    EBANDS =        30.14449072
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18832515 eV

  energy without entropy =      -16.18936336  energy(sigma->0) =      -16.18867122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9074: real time    0.9106
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9216: real time    0.9367

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.9370218E-04  (-0.2051417E-04)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2042697 magnetization 

 Broyden mixing:
  rms(total) = 0.26594E-02    rms(broyden)= 0.26593E-02
  rms(prec ) = 0.47152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5943
  0.9909  2.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62258705
  Ewald energy   TEWEN  =      -641.94911497
  -Hartree energ DENC   =       -28.37345463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77016472
  PAW double counting   =      1135.41566708     -919.78915893
  entropy T*S    EENTRO =         0.00105971
  eigenvalues    EBANDS =        30.09673851
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18823144 eV

  energy without entropy =      -16.18929115  energy(sigma->0) =      -16.18858468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0109: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9971: real time    0.9984
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0201: real time    1.0218

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.1739251E-04  (-0.5400368E-05)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2048681 magnetization 

 Broyden mixing:
  rms(total) = 0.87971E-03    rms(broyden)= 0.87971E-03
  rms(prec ) = 0.11308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5642
  2.4708  1.1109  1.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62258705
  Ewald energy   TEWEN  =      -641.94911497
  -Hartree energ DENC   =       -28.34619927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76801906
  PAW double counting   =      1135.32026167     -919.69320571
  entropy T*S    EENTRO =         0.00107292
  eigenvalues    EBANDS =        30.06679386
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18821405 eV

  energy without entropy =      -16.18928698  energy(sigma->0) =      -16.18857169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5969: real time    0.5985
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6018: real time    0.6134

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7439462E-07  (-0.3153815E-06)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2048681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62258705
  Ewald energy   TEWEN  =      -641.94911497
  -Hartree energ DENC   =       -28.34510043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76780727
  PAW double counting   =      1134.76280517     -919.13623632
  entropy T*S    EENTRO =         0.00107364
  eigenvalues    EBANDS =        30.06596970
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.18821398 eV

  energy without entropy =      -16.18928761  energy(sigma->0) =      -16.18857186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2803       2 -86.3028       3 -86.3028       4 -86.2803
 
 
 
 E-fermi :   6.5215     XC(G=0):  -9.3932     alpha+bet :-11.4464


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6525      2.00000
      2      -3.2029      2.00000
      3      -0.6490      2.00000
      4       0.1296      2.00000
      5       2.4519      2.00000
      6       3.3973      2.00000
      7       3.6796      2.00000
      8       4.6855      2.00000
      9       5.4828      2.00000
     10       5.7556      2.00000
     11       8.3838     -0.00000
     12       8.6737     -0.00000
     13       9.7885     -0.00000
     14       9.9456     -0.00000
     15       9.9973     -0.00000
     16      10.8064     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5337      2.00000
      2      -3.0863      2.00000
      3      -1.0082      2.00000
      4       0.1278      2.00000
      5       2.3080      2.00000
      6       3.4425      2.00000
      7       3.6577      2.00000
      8       4.7622      2.00000
      9       5.5075      2.00000
     10       5.6414      2.00000
     11       8.4439     -0.00000
     12       8.8560     -0.00000
     13       9.3506     -0.00000
     14       9.7279     -0.00000
     15      10.0322     -0.00000
     16      10.5867     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1799      2.00000
      2      -2.7414      2.00000
      3      -1.8651      2.00000
      4      -0.0445      2.00000
      5       2.0399      2.00000
      6       3.6875      2.00000
      7       3.8615      2.00000
      8       4.4445      2.00000
      9       5.6388      2.00000
     10       5.6510      2.00000
     11       7.9002     -0.00000
     12       7.9437     -0.00000
     13       9.5614     -0.00000
     14       9.8202     -0.00000
     15      10.0785     -0.00000
     16      10.4663     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6006      2.00000
      2      -2.8751      2.00000
      3      -2.1775      2.00000
      4      -0.6447      2.00000
      5       2.1972      2.00000
      6       3.6023      2.00000
      7       4.2193      2.00000
      8       4.3597      2.00000
      9       5.6349      2.00000
     10       5.7243      2.00000
     11       7.1715     -0.00004
     12       7.2433     -0.00000
     13       9.1321     -0.00000
     14       9.2939     -0.00000
     15      10.2300     -0.00000
     16      10.2742     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8170      2.00000
      2      -3.8170      2.00000
      3      -1.4456      2.00000
      4      -1.4456      2.00000
      5       2.7948      2.00000
      6       2.7948      2.00000
      7       4.7442      2.00000
      8       4.7442      2.00000
      9       5.3573      2.00000
     10       5.3573      2.00000
     11       7.1138     -0.00023
     12       7.1138     -0.00023
     13       8.8103     -0.00000
     14       8.8103     -0.00000
     15      10.3733     -0.00000
     16      10.3733     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5612      2.00000
      2      -3.1377      2.00000
      3      -1.0882      2.00000
      4       0.2575      2.00000
      5       2.2042      2.00000
      6       3.5055      2.00000
      7       3.7841      2.00000
      8       4.9717      2.00000
      9       5.5596      2.00000
     10       5.7048      2.00000
     11       8.3849     -0.00000
     12       8.7645     -0.00000
     13       9.0648     -0.00000
     14       9.9477     -0.00000
     15      10.0626     -0.00000
     16      10.2544     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4432      2.00000
      2      -3.0217      2.00000
      3      -1.2993      2.00000
      4       0.1819      2.00000
      5       2.1294      2.00000
      6       3.0510      2.00000
      7       4.3364      2.00000
      8       4.5978      2.00000
      9       5.3385      2.00000
     10       6.1489      2.02426
     11       7.6718     -0.00000
     12       8.8435     -0.00000
     13       9.4185     -0.00000
     14       9.7035     -0.00000
     15      10.0997     -0.00000
     16      10.7769     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0926      2.00000
      2      -2.6788      2.00000
      3      -1.9485      2.00000
      4      -0.0732      2.00000
      5       2.0748      2.00000
      6       2.7952      2.00000
      7       4.1749      2.00000
      8       4.9435      2.00000
      9       5.0170      2.00000
     10       5.9182      2.00017
     11       7.2529     -0.00000
     12       8.7609     -0.00000
     13       9.1641     -0.00000
     14       9.6194     -0.00000
     15      10.2265     -0.00000
     16      11.0349     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5207      2.00000
      2      -2.8522      2.00000
      3      -2.1248      2.00000
      4      -0.6444      2.00000
      5       2.2578      2.00000
      6       3.0723      2.00000
      7       3.5906      2.00000
      8       4.6678      2.00000
      9       5.0707      2.00000
     10       5.6863      2.00000
     11       7.2193     -0.00001
     12       8.2764     -0.00000
     13       8.9552     -0.00000
     14       9.4616     -0.00000
     15      10.1650     -0.00000
     16      10.7363     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7540      2.00000
      2      -3.7540      2.00000
      3      -1.4086      2.00000
      4      -1.4086      2.00000
      5       2.8075      2.00000
      6       2.8075      2.00000
      7       3.7834      2.00000
      8       3.7834      2.00000
      9       5.5296      2.00000
     10       5.5296      2.00000
     11       7.4867     -0.00000
     12       7.4867     -0.00000
     13       9.4114     -0.00000
     14       9.4114     -0.00000
     15      10.1453     -0.00000
     16      10.1453     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2980      2.00000
      2      -2.9802      2.00000
      3      -1.8750      2.00000
      4       0.2496      2.00000
      5       1.8215      2.00000
      6       3.8172      2.00000
      7       4.2909      2.00000
      8       4.5884      2.00000
      9       5.7523      2.00000
     10       6.3676      1.96378
     11       7.8378     -0.00000
     12       8.0157     -0.00000
     13       8.9112     -0.00000
     14       9.7748     -0.00000
     15       9.8549     -0.00000
     16      10.6761     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1829      2.00000
      2      -2.8669      2.00000
      3      -1.9334      2.00000
      4       0.1554      2.00000
      5       1.9084      2.00000
      6       2.9027      2.00000
      7       4.3118      2.00000
      8       5.0539      2.00000
      9       5.3197      2.00000
     10       6.3016      2.06521
     11       7.2018     -0.00002
     12       8.7840     -0.00000
     13       9.0611     -0.00000
     14       9.4697     -0.00000
     15      10.1693     -0.00000
     16      10.9444     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8425      2.00000
      2      -2.5396      2.00000
      3      -2.2037      2.00000
      4      -0.1528      2.00000
      5       2.1534      2.00000
      6       2.2421      2.00000
      7       3.7328      2.00000
      8       4.6058      2.00000
      9       4.7531      2.00000
     10       6.2212      2.05516
     11       7.3941     -0.00000
     12       8.2968     -0.00000
     13       9.3530     -0.00000
     14      10.1856     -0.00000
     15      10.5610     -0.00000
     16      11.2753     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2952      2.00000
      2      -2.8263      2.00000
      3      -1.9886      2.00000
      4      -0.6563      2.00000
      5       2.0534      2.00000
      6       2.5993      2.00000
      7       3.2401      2.00000
      8       3.7898      2.00000
      9       4.3677      2.00000
     10       5.5579      2.00000
     11       8.0165     -0.00000
     12       8.3430     -0.00000
     13       9.4229     -0.00000
     14      10.1984     -0.00000
     15      10.4678     -0.00000
     16      11.3878     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5866      2.00000
      2      -3.5866      2.00000
      3      -1.3226      2.00000
      4      -1.3226      2.00000
      5       2.4449      2.00000
      6       2.4449      2.00000
      7       3.2112      2.00000
      8       3.2112      2.00000
      9       4.7445      2.00000
     10       4.7445      2.00000
     11       8.5465     -0.00000
     12       8.5465     -0.00000
     13       9.3508     -0.00000
     14       9.3508     -0.00000
     15      11.1597     -0.00000
     16      11.1597     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9186      2.00000
      2      -3.0226      2.00000
      3      -2.3729      2.00000
      4      -0.0751      2.00000
      5       1.8643      2.00000
      6       3.8784      2.00000
      7       4.2684      2.00000
      8       5.0442      2.00000
      9       5.8843      2.00006
     10       6.8795     -0.02965
     11       7.1929     -0.00002
     12       7.2689     -0.00000
     13       8.8087     -0.00000
     14       9.2685     -0.00000
     15       9.6775     -0.00000
     16      11.2326     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8085      2.00000
      2      -2.9379      2.00000
      3      -2.3327      2.00000
      4      -0.1033      2.00000
      5       1.9655      2.00000
      6       3.1241      2.00000
      7       3.8541      2.00000
      8       4.8756      2.00000
      9       5.4670      2.00000
     10       6.4492      1.57011
     11       7.3043     -0.00000
     12       8.5647     -0.00000
     13       8.8083     -0.00000
     14       9.2151     -0.00000
     15      10.1996     -0.00000
     16      11.1642     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4866      2.00000
      2      -2.7743      2.00000
      3      -2.2032      2.00000
      4      -0.2691      2.00000
      5       2.0544      2.00000
      6       2.2869      2.00000
      7       3.4551      2.00000
      8       3.9673      2.00000
      9       4.3711      2.00000
     10       5.9474      2.00038
     11       8.1320     -0.00000
     12       8.3075     -0.00000
     13       9.5363     -0.00000
     14      10.3933     -0.00000
     15      10.5489     -0.00000
     16      11.3792     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9858      2.00000
      2      -2.8946      2.00000
      3      -1.8353      2.00000
      4      -0.6720      2.00000
      5       1.6146      2.00000
      6       2.4641      2.00000
      7       2.8518      2.00000
      8       3.4701      2.00000
      9       4.0499      2.00000
     10       4.8428      2.00000
     11       7.8207     -0.00000
     12       8.7083     -0.00000
     13       9.7360     -0.00000
     14      11.2621     -0.00000
     15      11.4196     -0.00000
     16      11.7545     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.3904      2.00000
      2      -3.3904      2.00000
      3      -1.2516      2.00000
      4      -1.2516      2.00000
      5       1.8101      2.00000
      6       1.8101      2.00000
      7       3.2808      2.00000
      8       3.2808      2.00000
      9       4.0853      2.00000
     10       4.0853      2.00000
     11       8.0531     -0.00000
     12       8.0531     -0.00000
     13      10.7892     -0.00000
     14      10.7892     -0.00000
     15      11.7919     -0.00000
     16      11.7919     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6719      2.00000
      2      -3.2999      2.00000
      3      -2.3552      2.00000
      4      -0.2861      2.00000
      5       2.0188      2.00000
      6       3.5313      2.00000
      7       4.5673      2.00000
      8       5.7226      2.00000
      9       5.7898      2.00000
     10       6.0999      2.01110
     11       6.9592     -0.00831
     12       7.8911     -0.00000
     13       8.4230     -0.00000
     14       9.0068     -0.00000
     15       9.5999     -0.00000
     16      11.4321     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5657      2.00000
      2      -3.2220      2.00000
      3      -2.2888      2.00000
      4      -0.2798      2.00000
      5       2.0989      2.00000
      6       3.3488      2.00000
      7       3.6016      2.00000
      8       4.4977      2.00000
      9       5.5401      2.00000
     10       6.8248     -0.05384
     11       7.3204     -0.00000
     12       7.9884     -0.00000
     13       8.8804     -0.00000
     14       9.4401     -0.00000
     15      10.1492     -0.00000
     16      11.0165     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2591      2.00000
      2      -3.0444      2.00000
      3      -2.1006      2.00000
      4      -0.3449      2.00000
      5       2.1247      2.00000
      6       2.3050      2.00000
      7       3.2753      2.00000
      8       3.6953      2.00000
      9       4.3584      2.00000
     10       5.6209      2.00000
     11       8.2099     -0.00000
     12       9.1916     -0.00000
     13       9.2350     -0.00000
     14       9.8170     -0.00000
     15      10.8432     -0.00000
     16      11.6023     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7972      2.00000
      2      -2.9933      2.00000
      3      -1.7646      2.00000
      4      -0.6696      2.00000
      5       1.4866      2.00000
      6       2.1657      2.00000
      7       2.8341      2.00000
      8       3.6935      2.00000
      9       3.7774      2.00000
     10       4.4997      2.00000
     11       7.7270     -0.00000
     12       8.4178     -0.00000
     13      10.7819     -0.00000
     14      11.1217     -0.00000
     15      11.5266     -0.00000
     16      12.0573      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2971      2.00000
      2      -3.2971      2.00000
      3      -1.2323      2.00000
      4      -1.2323      2.00000
      5       1.5786      2.00000
      6       1.5786      2.00000
      7       3.3060      2.00000
      8       3.3060      2.00000
      9       3.8715      2.00000
     10       3.8715      2.00000
     11       7.7983     -0.00000
     12       7.7983     -0.00000
     13      11.6176     -0.00000
     14      11.6176     -0.00000
     15      11.8929     -0.00000
     16      11.8929     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5330      2.00000
      2      -3.5742      2.00000
      3      -0.5491      2.00000
      4       0.3666      2.00000
      5       2.6530      2.00000
      6       3.5161      2.00000
      7       3.5349      2.00000
      8       4.6938      2.00000
      9       5.2152      2.00000
     10       6.2608      2.06921
     11       8.1436     -0.00000
     12       8.2960     -0.00000
     13       9.1079     -0.00000
     14       9.9852     -0.00000
     15      10.0109     -0.00000
     16      10.5794     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4142      2.00000
      2      -3.4570      2.00000
      3      -0.9030      2.00000
      4       0.2702      2.00000
      5       2.5319      2.00000
      6       3.4639      2.00000
      7       3.6921      2.00000
      8       4.8018      2.00000
      9       5.3270      2.00000
     10       6.0385      2.00336
     11       8.2809     -0.00000
     12       8.5602     -0.00000
     13       8.9082     -0.00000
     14       9.3515     -0.00000
     15      10.0490     -0.00000
     16      10.5743     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0607      2.00000
      2      -3.1096      2.00000
      3      -1.7529      2.00000
      4      -0.1568      2.00000
      5       2.4453      2.00000
      6       3.6499      2.00000
      7       4.0269      2.00000
      8       4.9457      2.00000
      9       5.4398      2.00000
     10       5.6772      2.00000
     11       7.9173     -0.00000
     12       7.9947     -0.00000
     13       8.5811     -0.00000
     14       9.2813     -0.00000
     15       9.9464     -0.00000
     16      10.5262     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4820      2.00000
      2      -2.7683      2.00000
      3      -2.5301      2.00000
      4      -0.9338      2.00000
      5       2.7564      2.00000
      6       3.9753      2.00000
      7       4.4024      2.00000
      8       4.6642      2.00000
      9       5.3205      2.00000
     10       5.8500      2.00002
     11       7.0711     -0.00071
     12       7.2468     -0.00000
     13       8.5807     -0.00000
     14       9.0375     -0.00000
     15       9.2736     -0.00000
     16      10.1495     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6997      2.00000
      2      -3.6997      2.00000
      3      -1.7899      2.00000
      4      -1.7899      2.00000
      5       3.3936      2.00000
      6       3.3936      2.00000
      7       4.8040      2.00000
      8       4.8040      2.00000
      9       5.4201      2.00000
     10       5.4201      2.00000
     11       6.9740     -0.00626
     12       6.9740     -0.00626
     13       8.4802     -0.00000
     14       8.4802     -0.00000
     15       9.6595     -0.00000
     16       9.6595     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4227      2.00000
      2      -3.5568      2.00000
      3      -1.0247      2.00000
      4       0.5309      2.00000
      5       2.4989      2.00000
      6       3.6483      2.00000
      7       3.8397      2.00000
      8       4.8836      2.00000
      9       5.2417      2.00000
     10       5.8824      2.00006
     11       7.9903     -0.00000
     12       8.3364     -0.00000
     13       9.1440     -0.00000
     14       9.4383     -0.00000
     15      10.1569     -0.00000
     16      10.2559     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3050      2.00000
      2      -3.4396      2.00000
      3      -1.2282      2.00000
      4       0.3623      2.00000
      5       2.4820      2.00000
      6       3.0317      2.00000
      7       4.5382      2.00000
      8       4.5700      2.00000
      9       5.5318      2.00000
     10       5.8851      2.00007
     11       7.7119     -0.00000
     12       8.0880     -0.00000
     13       9.2549     -0.00000
     14       9.5336     -0.00000
     15       9.8234     -0.00000
     16      10.7262     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9554      2.00000
      2      -3.0920      2.00000
      3      -1.8512      2.00000
      4      -0.1477      2.00000
      5       2.5776      2.00000
      6       2.7171      2.00000
      7       4.5381      2.00000
      8       5.0363      2.00000
      9       5.3778      2.00000
     10       5.7111      2.00000
     11       7.1343     -0.00013
     12       8.3004     -0.00000
     13       8.9228     -0.00000
     14       9.0721     -0.00000
     15       9.8931     -0.00000
     16      11.0585     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3857      2.00000
      2      -2.7349      2.00000
      3      -2.5246      2.00000
      4      -0.9308      2.00000
      5       2.7980      2.00000
      6       3.0688      2.00000
      7       4.3531      2.00000
      8       4.6297      2.00000
      9       5.0705      2.00000
     10       5.8744      2.00005
     11       7.1952     -0.00002
     12       8.2612     -0.00000
     13       8.3855     -0.00000
     14       8.9946     -0.00000
     15       9.4586     -0.00000
     16      10.3715     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6240      2.00000
      2      -3.6240      2.00000
      3      -1.7802      2.00000
      4      -1.7802      2.00000
      5       3.3169      2.00000
      6       3.3169      2.00000
      7       3.9319      2.00000
      8       3.9319      2.00000
      9       5.6255      2.00000
     10       5.6255      2.00000
     11       7.5533     -0.00000
     12       7.5533     -0.00000
     13       8.8173     -0.00000
     14       8.8173     -0.00000
     15       9.5941     -0.00000
     16       9.5941     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1422      2.00000
      2      -3.4194      2.00000
      3      -1.8231      2.00000
      4       0.3046      2.00000
      5       2.3735      2.00000
      6       3.9821      2.00000
      7       4.3415      2.00000
      8       4.9540      2.00000
      9       5.4058      2.00000
     10       5.9849      2.00098
     11       7.8041     -0.00000
     12       8.0473     -0.00000
     13       8.0643     -0.00000
     14       9.5377     -0.00000
     15       9.8788     -0.00000
     16      10.6046     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0276      2.00000
      2      -3.3038      2.00000
      3      -1.8769      2.00000
      4       0.1719      2.00000
      5       2.4819      2.00000
      6       2.9676      2.00000
      7       4.3972      2.00000
      8       4.9826      2.00000
      9       5.5798      2.00000
     10       6.1696      2.03207
     11       7.0525     -0.00113
     12       8.0598     -0.00000
     13       8.9775     -0.00000
     14       9.3965     -0.00000
     15       9.8026     -0.00000
     16      10.9166     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6892      2.00000
      2      -2.9627      2.00000
      3      -2.1323      2.00000
      4      -0.2545      2.00000
      5       2.1909      2.00000
      6       2.7936      2.00000
      7       3.8532      2.00000
      8       4.6985      2.00000
      9       4.8882      2.00000
     10       6.3663      1.96719
     11       7.4189     -0.00000
     12       7.9945     -0.00000
     13       9.0382     -0.00000
     14       9.2713     -0.00000
     15      10.5307     -0.00000
     16      11.0247     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1467      2.00000
      2      -2.7133      2.00000
      3      -2.4031      2.00000
      4      -0.9242      2.00000
      5       2.0271      2.00000
      6       3.0958      2.00000
      7       3.6170      2.00000
      8       4.0110      2.00000
      9       4.5370      2.00000
     10       5.5820      2.00000
     11       8.0021     -0.00000
     12       8.3273     -0.00000
     13       9.0027     -0.00000
     14       9.7405     -0.00000
     15      10.0767     -0.00000
     16      10.8337     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4487      2.00000
      2      -3.4487      2.00000
      3      -1.6967      2.00000
      4      -1.6967      2.00000
      5       2.4653      2.00000
      6       2.4653      2.00000
      7       3.9264      2.00000
      8       3.9264      2.00000
      9       4.6849      2.00000
     10       4.6849      2.00000
     11       8.4122     -0.00000
     12       8.4122     -0.00000
     13       9.3194     -0.00000
     14       9.3194     -0.00000
     15      10.4243     -0.00000
     16      10.4243     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7547      2.00000
      2      -3.3024      2.00000
      3      -2.4519      2.00000
      4      -0.2623      2.00000
      5       2.5836      2.00000
      6       4.2252      2.00000
      7       4.4441      2.00000
      8       5.2726      2.00000
      9       5.5857      2.00000
     10       6.7129     -0.04007
     11       6.8788     -0.02991
     12       7.2142     -0.00001
     13       8.2349     -0.00000
     14       9.1090     -0.00000
     15       9.1861     -0.00000
     16      11.2493     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6454      2.00000
      2      -3.1951      2.00000
      3      -2.4284      2.00000
      4      -0.2933      2.00000
      5       2.6537      2.00000
      6       3.2264      2.00000
      7       4.3170      2.00000
      8       4.6528      2.00000
      9       5.3882      2.00000
     10       6.5963      0.41334
     11       7.2060     -0.00001
     12       7.9473     -0.00000
     13       8.6094     -0.00000
     14       8.9838     -0.00000
     15       9.8961     -0.00000
     16      11.1266     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3269      2.00000
      2      -2.9030      2.00000
      3      -2.4037      2.00000
      4      -0.4743      2.00000
      5       2.1027      2.00000
      6       2.8124      2.00000
      7       3.7500      2.00000
      8       3.9578      2.00000
      9       4.5198      2.00000
     10       5.8740      2.00005
     11       8.0668     -0.00000
     12       8.3677     -0.00000
     13       9.5416     -0.00000
     14       9.7189     -0.00000
     15      10.3672     -0.00000
     16      10.7986     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8339      2.00000
      2      -2.8032      2.00000
      3      -2.2040      2.00000
      4      -0.9354      2.00000
      5       1.5947      2.00000
      6       2.4825      2.00000
      7       3.3342      2.00000
      8       3.7627      2.00000
      9       4.4153      2.00000
     10       4.7219      2.00000
     11       8.0078     -0.00000
     12       8.8290     -0.00000
     13       9.4805     -0.00000
     14      10.2938     -0.00000
     15      10.9424     -0.00000
     16      11.5683     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2557      2.00000
      2      -3.2557      2.00000
      3      -1.5895      2.00000
      4      -1.5895      2.00000
      5       1.7926      2.00000
      6       1.7926      2.00000
      7       3.7693      2.00000
      8       3.7693      2.00000
      9       4.1552      2.00000
     10       4.1552      2.00000
     11       8.2370     -0.00000
     12       8.2370     -0.00000
     13      10.1104     -0.00000
     14      10.1104     -0.00000
     15      11.4756     -0.00000
     16      11.4756     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5518      2.00000
      2      -3.3021      2.00000
      3      -2.5698      2.00000
      4      -0.6680      2.00000
      5       2.6252      2.00000
      6       4.2064      2.00000
      7       4.6778      2.00000
      8       5.7077      2.00000
      9       5.8189      2.00001
     10       6.2144      2.05207
     11       6.9194     -0.01653
     12       7.4265     -0.00000
     13       8.0343     -0.00000
     14       8.7350     -0.00000
     15       8.8718     -0.00000
     16      10.8593     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4458      2.00000
      2      -3.2105      2.00000
      3      -2.5134      2.00000
      4      -0.6552      2.00000
      5       2.6527      2.00000
      6       3.5311      2.00000
      7       4.1115      2.00000
      8       4.6886      2.00000
      9       5.3261      2.00000
     10       6.6468      0.13687
     11       7.3391     -0.00000
     12       7.9143     -0.00000
     13       8.3741     -0.00000
     14       9.3589     -0.00000
     15       9.6119     -0.00000
     16      10.7191     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1395      2.00000
      2      -2.9853      2.00000
      3      -2.3589      2.00000
      4      -0.6954      2.00000
      5       2.1363      2.00000
      6       2.8336      2.00000
      7       3.3570      2.00000
      8       4.1181      2.00000
      9       4.4794      2.00000
     10       5.3430      2.00000
     11       8.2564     -0.00000
     12       9.0680     -0.00000
     13       9.5266     -0.00000
     14       9.8014     -0.00000
     15      10.1285     -0.00000
     16      11.0978     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6789      2.00000
      2      -2.8854      2.00000
      3      -2.0466      2.00000
      4      -0.9764      2.00000
      5       1.5201      2.00000
      6       2.1807      2.00000
      7       3.0875      2.00000
      8       3.8273      2.00000
      9       4.1806      2.00000
     10       4.4427      2.00000
     11       8.0957     -0.00000
     12       8.8915     -0.00000
     13       9.9696     -0.00000
     14      10.7565     -0.00000
     15      11.0369     -0.00000
     16      11.5629     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1810      2.00000
      2      -3.1810      2.00000
      3      -1.5104      2.00000
      4      -1.5104      2.00000
      5       1.5871      2.00000
      6       1.5871      2.00000
      7       3.3544      2.00000
      8       3.3544      2.00000
      9       4.1756      2.00000
     10       4.1756      2.00000
     11       8.2849     -0.00000
     12       8.2849     -0.00000
     13      10.4748     -0.00000
     14      10.4748     -0.00000
     15      11.8149     -0.00000
     16      11.8149     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8411      2.00000
      2      -3.0364      2.00000
      3      -2.4578      2.00000
      4      -0.5614      2.00000
      5       2.3669      2.00000
      6       4.3250      2.00000
      7       4.6171      2.00000
      8       5.2440      2.00000
      9       5.8519      2.00002
     10       7.0336     -0.00176
     11       7.2076     -0.00001
     12       7.2172     -0.00001
     13       7.9801     -0.00000
     14       8.9047     -0.00000
     15       9.2153     -0.00000
     16      10.3478     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7304      2.00000
      2      -2.9322      2.00000
      3      -2.4351      2.00000
      4      -0.5727      2.00000
      5       2.4173      2.00000
      6       3.2215      2.00000
      7       4.5352      2.00000
      8       5.0387      2.00000
      9       5.4751      2.00000
     10       6.3446      2.01724
     11       7.0957     -0.00038
     12       8.3224     -0.00000
     13       8.8515     -0.00000
     14       9.0238     -0.00000
     15       9.5428     -0.00000
     16      10.5523     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4063      2.00000
      2      -2.6684      2.00000
      3      -2.4018      2.00000
      4      -0.6818      2.00000
      5       2.0321      2.00000
      6       2.8885      2.00000
      7       3.4852      2.00000
      8       4.0532      2.00000
      9       4.9040      2.00000
     10       5.5428      2.00000
     11       8.1553     -0.00000
     12       8.4783     -0.00000
     13       9.5085     -0.00000
     14      10.0400     -0.00000
     15      10.2824     -0.00000
     16      11.1505     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9000      2.00000
      2      -2.7689      2.00000
      3      -2.0632      2.00000
      4      -0.9983      2.00000
      5       1.6631      2.00000
      6       2.5607      2.00000
      7       3.1721      2.00000
      8       3.4731      2.00000
      9       4.3537      2.00000
     10       4.6672      2.00000
     11       8.4045     -0.00000
     12       9.1639     -0.00000
     13       9.5087     -0.00000
     14      10.5536     -0.00000
     15      10.9456     -0.00000
     16      11.3497     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2922      2.00000
      2      -3.2922      2.00000
      3      -1.5010      2.00000
      4      -1.5010      2.00000
      5       1.8681      2.00000
      6       1.8681      2.00000
      7       3.4234      2.00000
      8       3.4234      2.00000
      9       4.1309      2.00000
     10       4.1309      2.00000
     11       8.7279     -0.00000
     12       8.7279     -0.00000
     13      10.3676     -0.00000
     14      10.3676     -0.00000
     15      11.0444     -0.00000
     16      11.0444     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2141      2.00000
      2      -3.2055      2.00000
      3      -1.7565      2.00000
      4      -0.1083      2.00000
      5       2.2119      2.00000
      6       3.8876      2.00000
      7       4.1985      2.00000
      8       5.6250      2.00000
      9       5.6788      2.00000
     10       6.2433      2.06420
     11       7.9676     -0.00000
     12       8.1046     -0.00000
     13       8.2769     -0.00000
     14       9.1580     -0.00000
     15       9.5153     -0.00000
     16      10.3332     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0986      2.00000
      2      -3.0929      2.00000
      3      -1.8131      2.00000
      4      -0.1993      2.00000
      5       2.2890      2.00000
      6       2.9764      2.00000
      7       4.5572      2.00000
      8       5.1525      2.00000
      9       5.6161      2.00000
     10       6.4628      1.47366
     11       7.1725     -0.00004
     12       8.3037     -0.00000
     13       9.0324     -0.00000
     14       9.1804     -0.00000
     15       9.5884     -0.00000
     16      10.6355     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7568      2.00000
      2      -2.7621      2.00000
      3      -2.0934      2.00000
      4      -0.4872      2.00000
      5       2.1869      2.00000
      6       2.7650      2.00000
      7       3.6706      2.00000
      8       4.6175      2.00000
      9       5.3947      2.00000
     10       5.9196      2.00018
     11       7.2119     -0.00001
     12       8.8339     -0.00000
     13       9.1570     -0.00000
     14       9.3808     -0.00000
     15      10.5694     -0.00000
     16      10.8587     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2064      2.00000
      2      -2.7152      2.00000
      3      -2.2374      2.00000
      4      -0.9563      2.00000
      5       2.1174      2.00000
      6       3.1693      2.00000
      7       3.3407      2.00000
      8       3.7269      2.00000
      9       4.6864      2.00000
     10       5.1230      2.00000
     11       7.9425     -0.00000
     12       9.0108     -0.00000
     13       9.4583     -0.00000
     14       9.9299     -0.00000
     15      10.1769     -0.00000
     16      11.0356     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4908      2.00000
      2      -3.4908      2.00000
      3      -1.5897      2.00000
      4      -1.5897      2.00000
      5       2.5426      2.00000
      6       2.5426      2.00000
      7       3.7333      2.00000
      8       3.7333      2.00000
      9       4.3680      2.00000
     10       4.3680      2.00000
     11       8.8849     -0.00000
     12       8.8849     -0.00000
     13       9.3543     -0.00000
     14       9.3543     -0.00000
     15      10.8024     -0.00000
     16      10.8024     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4604      2.00000
      2      -3.4470      2.00000
      3      -0.9397      2.00000
      4       0.2424      2.00000
      5       2.3795      2.00000
      6       3.5996      2.00000
      7       3.6596      2.00000
      8       5.3244      2.00000
      9       5.3549      2.00000
     10       6.2045      2.04752
     11       8.2859     -0.00000
     12       8.4256     -0.00000
     13       8.9129     -0.00000
     14       9.1594     -0.00000
     15      10.0804     -0.00000
     16      10.4764     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3423      2.00000
      2      -3.3314      2.00000
      3      -1.1553      2.00000
      4       0.0999      2.00000
      5       2.3972      2.00000
      6       3.1161      2.00000
      7       4.2275      2.00000
      8       4.5636      2.00000
      9       5.9558      2.00047
     10       6.1655      2.03042
     11       7.7923     -0.00000
     12       8.5524     -0.00000
     13       8.7882     -0.00000
     14       9.5726     -0.00000
     15       9.7297     -0.00000
     16      10.7981     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9912      2.00000
      2      -2.9898      2.00000
      3      -1.8203      2.00000
      4      -0.2818      2.00000
      5       2.4026      2.00000
      6       3.0632      2.00000
      7       4.1184      2.00000
      8       4.8199      2.00000
      9       5.3327      2.00000
     10       6.1260      2.01717
     11       7.2257     -0.00001
     12       8.5165     -0.00000
     13       9.0765     -0.00000
     14       9.2217     -0.00000
     15       9.7290     -0.00000
     16      10.8974     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4183      2.00000
      2      -2.7491      2.00000
      3      -2.4247      2.00000
      4      -0.9311      2.00000
      5       2.6070      2.00000
      6       3.4797      2.00000
      7       3.9707      2.00000
      8       4.6165      2.00000
      9       5.0837      2.00000
     10       5.4496      2.00000
     11       7.0044     -0.00336
     12       8.2891     -0.00000
     13       8.8852     -0.00000
     14       9.3562     -0.00000
     15       9.7249     -0.00000
     16      10.5502     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6495      2.00000
      2      -3.6495      2.00000
      3      -1.7139      2.00000
      4      -1.7139      2.00000
      5       3.1889      2.00000
      6       3.1889      2.00000
      7       4.2128      2.00000
      8       4.2128      2.00000
      9       5.0814      2.00000
     10       5.0814      2.00000
     11       7.3766     -0.00000
     12       7.3766     -0.00000
     13       9.5705     -0.00000
     14       9.5705     -0.00000
     15       9.7548     -0.00000
     16       9.7548     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.2398      2.00000
      2      -4.1853      2.00000
      3      -0.3039      2.00000
      4       0.3501      2.00000
      5       3.4271      2.00000
      6       3.8082      2.00000
      7       3.9589      2.00000
      8       4.2928      2.00000
      9       4.7137      2.00000
     10       5.8345      2.00001
     11       7.7968     -0.00000
     12       8.3318     -0.00000
     13       9.2268     -0.00000
     14      10.0027     -0.00000
     15      10.1429     -0.00000
     16      10.2022     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1212      2.00000
      2      -4.0672      2.00000
      3      -0.6460      2.00000
      4       0.1117      2.00000
      5       3.3837      2.00000
      6       3.6574      2.00000
      7       4.1968      2.00000
      8       4.4636      2.00000
      9       4.8316      2.00000
     10       5.9700      2.00068
     11       7.6189     -0.00000
     12       8.6735     -0.00000
     13       9.0082     -0.00000
     14       9.2926     -0.00000
     15      10.0361     -0.00000
     16      10.1938     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7684      2.00000
      2      -3.7167      2.00000
      3      -1.4793      2.00000
      4      -0.5654      2.00000
      5       3.4759      2.00000
      6       3.7953      2.00000
      7       4.5505      2.00000
      8       4.7609      2.00000
      9       5.1923      2.00000
     10       6.2409      2.06331
     11       6.9902     -0.00452
     12       8.0000     -0.00000
     13       8.2314     -0.00000
     14       8.8196     -0.00000
     15       9.4793     -0.00000
     16       9.8337     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1914      2.00000
      2      -3.1485      2.00000
      3      -2.4668      2.00000
      4      -1.4720      2.00000
      5       3.9039      2.00000
      6       4.2299      2.00000
      7       5.0011      2.00000
      8       5.0585      2.00000
      9       5.4993      2.00000
     10       5.7636      2.00000
     11       7.0086     -0.00307
     12       7.0961     -0.00037
     13       7.4981     -0.00000
     14       8.1893     -0.00000
     15       8.6444     -0.00000
     16       8.8505     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.4135      2.00000
      2      -3.4135      2.00000
      3      -2.3715      2.00000
      4      -2.3715      2.00000
      5       4.5378      2.00000
      6       4.5378      2.00000
      7       4.9359      2.00000
      8       4.9359      2.00000
      9       5.5567      2.00000
     10       5.5567      2.00000
     11       6.9094     -0.01935
     12       6.9094     -0.01935
     13       7.6997     -0.00000
     14       7.6997     -0.00000
     15       8.2263     -0.00000
     16       8.2263     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1251      2.00000
      2      -4.1473      2.00000
      3      -0.8126      2.00000
      4       0.3417      2.00000
      5       3.4176      2.00000
      6       3.9455      2.00000
      7       4.1690      2.00000
      8       4.7135      2.00000
      9       4.7570      2.00000
     10       5.8129      2.00001
     11       7.1403     -0.00011
     12       8.4971     -0.00000
     13       9.2778     -0.00000
     14       9.3624     -0.00000
     15       9.8790     -0.00000
     16      10.3017     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0076      2.00000
      2      -4.0296      2.00000
      3      -0.9983      2.00000
      4       0.0819      2.00000
      5       3.2004      2.00000
      6       3.5988      2.00000
      7       4.1890      2.00000
      8       4.9252      2.00000
      9       5.3102      2.00000
     10       5.9617      2.00055
     11       7.0691     -0.00075
     12       7.8889     -0.00000
     13       9.1364     -0.00000
     14       9.5388     -0.00000
     15       9.9046     -0.00000
     16      10.2492     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6590      2.00000
      2      -3.6802      2.00000
      3      -1.5873      2.00000
      4      -0.5907      2.00000
      5       2.8487      2.00000
      6       3.9226      2.00000
      7       4.0982      2.00000
      8       5.4753      2.00000
      9       5.5103      2.00000
     10       6.1575      2.02734
     11       6.7778     -0.07000
     12       7.1985     -0.00002
     13       8.5451     -0.00000
     14       9.0210     -0.00000
     15       9.4138     -0.00000
     16      10.5734     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0915      2.00000
      2      -3.1139      2.00000
      3      -2.4453      2.00000
      4      -1.4671      2.00000
      5       3.0429      2.00000
      6       4.2823      2.00000
      7       4.4493      2.00000
      8       4.8887      2.00000
      9       5.6027      2.00000
     10       5.9330      2.00026
     11       6.9563     -0.00876
     12       7.2064     -0.00001
     13       8.1391     -0.00000
     14       8.4338     -0.00000
     15       8.5913     -0.00000
     16       9.8296     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3351      2.00000
      2      -3.3351      2.00000
      3      -2.3487      2.00000
      4      -2.3487      2.00000
      5       3.6640      2.00000
      6       3.6640      2.00000
      7       5.0042      2.00000
      8       5.0042      2.00000
      9       5.3624      2.00000
     10       5.3624      2.00000
     11       7.3856     -0.00000
     12       7.3856     -0.00000
     13       7.9169     -0.00000
     14       7.9169     -0.00000
     15       8.8944     -0.00000
     16       8.8944     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8378      2.00000
      2      -3.9737      2.00000
      3      -1.6354      2.00000
      4      -0.1764      2.00000
      5       3.6265      2.00000
      6       4.2842      2.00000
      7       4.6779      2.00000
      8       4.9555      2.00000
      9       5.3731      2.00000
     10       6.0094      2.00176
     11       6.4787      1.35347
     12       7.9486     -0.00000
     13       8.1991     -0.00000
     14       9.2355     -0.00000
     15       9.6012     -0.00000
     16      10.0685     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7236      2.00000
      2      -3.8579      2.00000
      3      -1.6780      2.00000
      4      -0.3073      2.00000
      5       3.1970      2.00000
      6       3.5829      2.00000
      7       4.3369      2.00000
      8       5.5832      2.00000
      9       5.9165      2.00016
     10       6.1384      2.02082
     11       6.4200      1.74855
     12       7.1054     -0.00029
     13       8.4713     -0.00000
     14       9.4943     -0.00000
     15       9.7326     -0.00000
     16      10.3570     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3867      2.00000
      2      -3.5153      2.00000
      3      -1.8996      2.00000
      4      -0.7482      2.00000
      5       2.3935      2.00000
      6       3.2728      2.00000
      7       4.2999      2.00000
      8       4.9245      2.00000
      9       5.7895      2.00000
     10       6.3307      2.03939
     11       6.5014      1.16956
     12       7.4620     -0.00000
     13       8.5675     -0.00000
     14       9.2165     -0.00000
     15      10.1524     -0.00000
     16      10.7861     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8473      2.00000
      2      -2.9643      2.00000
      3      -2.4328      2.00000
      4      -1.4541      2.00000
      5       2.2055      2.00000
      6       3.3450      2.00000
      7       3.6344      2.00000
      8       4.9345      2.00000
      9       4.9831      2.00000
     10       6.0227      2.00238
     11       6.9382     -0.01209
     12       8.0323     -0.00000
     13       8.6397     -0.00000
     14       9.4491     -0.00000
     15       9.4953     -0.00000
     16      11.1273     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1564      2.00000
      2      -3.1564      2.00000
      3      -2.2454      2.00000
      4      -2.2454      2.00000
      5       2.6426      2.00000
      6       2.6426      2.00000
      7       4.0821      2.00000
      8       4.0821      2.00000
      9       5.4975      2.00000
     10       5.4975      2.00000
     11       7.6051     -0.00000
     12       7.6051     -0.00000
     13       8.9312     -0.00000
     14       8.9312     -0.00000
     15      10.4055     -0.00000
     16      10.4055     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4323      2.00000
      2      -3.7584      2.00000
      3      -2.3548      2.00000
      4      -0.8508      2.00000
      5       3.9831      2.00000
      6       4.7659      2.00000
      7       5.1942      2.00000
      8       5.1949      2.00000
      9       5.8436      2.00002
     10       5.9234      2.00020
     11       6.7066     -0.03115
     12       7.0186     -0.00247
     13       7.3160     -0.00000
     14       8.6095     -0.00000
     15       8.7533     -0.00000
     16       9.7390     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3240      2.00000
      2      -3.6451      2.00000
      3      -2.3296      2.00000
      4      -0.8725      2.00000
      5       3.5146      2.00000
      6       3.6602      2.00000
      7       4.7338      2.00000
      8       5.2799      2.00000
      9       5.8471      2.00002
     10       6.1451      2.02296
     11       6.5200      1.01310
     12       7.1486     -0.00009
     13       8.1713     -0.00000
     14       8.7764     -0.00000
     15       9.5352     -0.00000
     16      10.1469     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0086      2.00000
      2      -3.3123      2.00000
      3      -2.3181      2.00000
      4      -1.0268      2.00000
      5       2.3732      2.00000
      6       2.9130      2.00000
      7       3.9496      2.00000
      8       4.8659      2.00000
      9       5.2273      2.00000
     10       6.0300      2.00279
     11       6.5115      1.08437
     12       8.3073     -0.00000
     13       9.2096     -0.00000
     14       9.6002     -0.00000
     15      10.2849     -0.00000
     16      10.6034     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5228      2.00000
      2      -2.7904      2.00000
      3      -2.4912      2.00000
      4      -1.4664      2.00000
      5       1.8102      2.00000
      6       2.5560      2.00000
      7       2.9577      2.00000
      8       4.0995      2.00000
      9       5.2362      2.00000
     10       5.9497      2.00040
     11       7.0239     -0.00220
     12       8.4109     -0.00000
     13       9.3010     -0.00000
     14      10.1008     -0.00000
     15      10.8153     -0.00000
     16      11.3899     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9596      2.00000
      2      -2.9596      2.00000
      3      -2.1191      2.00000
      4      -2.1191      2.00000
      5       1.9664      2.00000
      6       1.9664      2.00000
      7       3.2277      2.00000
      8       3.2277      2.00000
      9       5.6618      2.00000
     10       5.6618      2.00000
     11       7.7082     -0.00000
     12       7.7082     -0.00000
     13       9.6569     -0.00000
     14       9.6569     -0.00000
     15      11.5445     -0.00000
     16      11.5445     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2263      2.00000
      2      -3.6031      2.00000
      3      -2.6322      2.00000
      4      -1.2429      2.00000
      5       4.0166      2.00000
      6       4.9826      2.00000
      7       5.4011      2.00000
      8       5.5183      2.00000
      9       6.0537      2.00461
     10       6.1614      2.02884
     11       6.4209      1.74379
     12       6.9651     -0.00743
     13       7.3886     -0.00000
     14       7.8398     -0.00000
     15       8.2917     -0.00000
     16       9.2797     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1212      2.00000
      2      -3.4932      2.00000
      3      -2.5875      2.00000
      4      -1.2260      2.00000
      5       3.5555      2.00000
      6       3.9825      2.00000
      7       4.6288      2.00000
      8       5.0938      2.00000
      9       5.8889      2.00007
     10       6.2356      2.06129
     11       6.4515      1.55432
     12       7.6160     -0.00000
     13       7.8461     -0.00000
     14       8.7509     -0.00000
     15       9.3358     -0.00000
     16       9.5760     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8185      2.00000
      2      -3.1740      2.00000
      3      -2.5021      2.00000
      4      -1.2511      2.00000
      5       2.4442      2.00000
      6       2.8955      2.00000
      7       3.6765      2.00000
      8       4.7598      2.00000
      9       4.8525      2.00000
     10       6.0442      2.00379
     11       6.7833     -0.06896
     12       8.6116     -0.00000
     13       9.2587     -0.00000
     14       9.6068     -0.00000
     15      10.4664     -0.00000
     16      10.6985     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3663      2.00000
      2      -2.7209      2.00000
      3      -2.4921      2.00000
      4      -1.5082      2.00000
      5       1.7610      2.00000
      6       2.2639      2.00000
      7       2.7333      2.00000
      8       3.6195      2.00000
      9       5.2180      2.00000
     10       5.9739      2.00075
     11       7.2527     -0.00000
     12       8.3822     -0.00000
     13       9.7880     -0.00000
     14      10.6115     -0.00000
     15      10.7596     -0.00000
     16      11.4999     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8870      2.00000
      2      -2.8870      2.00000
      3      -2.0349      2.00000
      4      -2.0349      2.00000
      5       1.7691      2.00000
      6       1.7691      2.00000
      7       2.8257      2.00000
      8       2.8257      2.00000
      9       5.6637      2.00000
     10       5.6637      2.00000
     11       7.8262     -0.00000
     12       7.8262     -0.00000
     13      10.1588     -0.00000
     14      10.1588     -0.00000
     15      11.3657     -0.00000
     16      11.3657     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5520      2.00000
      2      -3.5574      2.00000
      3      -2.3078      2.00000
      4      -1.0357      2.00000
      5       3.7287      2.00000
      6       4.5905      2.00000
      7       5.0787      2.00000
      8       5.4486      2.00000
      9       6.1427      2.02219
     10       6.4523      1.54829
     11       6.8499     -0.04228
     12       7.2437     -0.00000
     13       7.3501     -0.00000
     14       8.2488     -0.00000
     15       8.5738     -0.00000
     16       9.1322     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4412      2.00000
      2      -3.4478      2.00000
      3      -2.2834      2.00000
      4      -1.0476      2.00000
      5       3.2336      2.00000
      6       3.9318      2.00000
      7       4.4625      2.00000
      8       5.3645      2.00000
      9       6.0999      2.01111
     10       6.4166      1.76678
     11       6.5929      0.43616
     12       7.2753     -0.00000
     13       8.3832     -0.00000
     14       8.4559     -0.00000
     15       9.2253     -0.00000
     16       9.8317     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1172      2.00000
      2      -3.1282      2.00000
      3      -2.2794      2.00000
      4      -1.1625      2.00000
      5       2.2976      2.00000
      6       3.0657      2.00000
      7       3.9920      2.00000
      8       4.4443      2.00000
      9       5.0937      2.00000
     10       6.3415      2.02282
     11       7.0190     -0.00245
     12       8.1453     -0.00000
     13       8.8454     -0.00000
     14       9.8280     -0.00000
     15       9.9736     -0.00000
     16      10.9631     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6114      2.00000
      2      -2.6337      2.00000
      3      -2.4924      2.00000
      4      -1.5084      2.00000
      5       1.8778      2.00000
      6       2.5727      2.00000
      7       2.9269      2.00000
      8       3.8492      2.00000
      9       4.9677      2.00000
     10       6.0648      2.00576
     11       7.4674     -0.00000
     12       8.2002     -0.00000
     13       9.6275     -0.00000
     14      10.3046     -0.00000
     15      10.9316     -0.00000
     16      11.0845     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0065      2.00000
      2      -3.0065      2.00000
      3      -2.0461      2.00000
      4      -2.0461      2.00000
      5       2.0618      2.00000
      6       2.0618      2.00000
      7       3.0223      2.00000
      8       3.0223      2.00000
      9       5.5327      2.00000
     10       5.5327      2.00000
     11       7.9018     -0.00000
     12       7.9018     -0.00000
     13      10.3160     -0.00000
     14      10.3160     -0.00000
     15      10.8875     -0.00000
     16      10.8875     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.9288      2.00000
      2      -3.8181      2.00000
      3      -1.5346      2.00000
      4      -0.4393      2.00000
      5       3.4648      2.00000
      6       4.1611      2.00000
      7       4.4196      2.00000
      8       5.1436      2.00000
      9       5.6403      2.00000
     10       6.3218      2.04998
     11       7.3240     -0.00000
     12       8.0868     -0.00000
     13       8.2658     -0.00000
     14       8.5740     -0.00000
     15       9.3585     -0.00000
     16       9.4350     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8134      2.00000
      2      -3.7047      2.00000
      3      -1.5809      2.00000
      4      -0.5462      2.00000
      5       3.0323      2.00000
      6       3.7413      2.00000
      7       4.1615      2.00000
      8       5.2722      2.00000
      9       6.1706      2.03249
     10       6.3788      1.92906
     11       7.1489     -0.00009
     12       7.3612     -0.00000
     13       8.3186     -0.00000
     14       8.8250     -0.00000
     15       9.5468     -0.00000
     16      10.1070     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4719      2.00000
      2      -3.3709      2.00000
      3      -1.8315      2.00000
      4      -0.8993      2.00000
      5       2.4463      2.00000
      6       3.1918      2.00000
      7       4.1595      2.00000
      8       4.8726      2.00000
      9       5.6178      2.00000
     10       6.3520      2.00254
     11       6.9158     -0.01751
     12       7.8997     -0.00000
     13       8.4608     -0.00000
     14       8.8657     -0.00000
     15      10.4434     -0.00000
     16      10.6047     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9221      2.00000
      2      -2.8443      2.00000
      3      -2.4262      2.00000
      4      -1.4673      2.00000
      5       2.3397      2.00000
      6       3.1405      2.00000
      7       3.7160      2.00000
      8       4.4642      2.00000
      9       4.9042      2.00000
     10       6.0615      2.00540
     11       7.1847     -0.00003
     12       8.1904     -0.00000
     13       8.5321     -0.00000
     14       9.7150     -0.00000
     15       9.8897     -0.00000
     16      10.9909     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2086      2.00000
      2      -3.2086      2.00000
      3      -2.1614      2.00000
      4      -2.1614      2.00000
      5       2.7754      2.00000
      6       2.7754      2.00000
      7       3.7451      2.00000
      8       3.7451      2.00000
      9       5.3980      2.00000
     10       5.3980      2.00000
     11       7.7629     -0.00000
     12       7.7629     -0.00000
     13       9.1204     -0.00000
     14       9.1204     -0.00000
     15      10.6187     -0.00000
     16      10.6187     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1716      2.00000
      2      -4.0673      2.00000
      3      -0.7013      2.00000
      4       0.1135      2.00000
      5       3.3442      2.00000
      6       3.8837      2.00000
      7       4.0046      2.00000
      8       4.8410      2.00000
      9       4.8523      2.00000
     10       6.0237      2.00243
     11       7.9769     -0.00000
     12       8.2849     -0.00000
     13       8.9854     -0.00000
     14       9.3322     -0.00000
     15       9.6324     -0.00000
     16      10.1351     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0537      2.00000
      2      -3.9507      2.00000
      3      -0.9027      2.00000
      4      -0.1089      2.00000
      5       3.1466      2.00000
      6       3.7896      2.00000
      7       4.0357      2.00000
      8       4.4538      2.00000
      9       5.6919      2.00000
     10       6.1601      2.02832
     11       7.6370     -0.00000
     12       8.1780     -0.00000
     13       8.4426     -0.00000
     14       9.4711     -0.00000
     15       9.8160     -0.00000
     16      10.0727     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7032      2.00000
      2      -3.6052      2.00000
      3      -1.5466      2.00000
      4      -0.6737      2.00000
      5       2.9341      2.00000
      6       3.7664      2.00000
      7       4.1221      2.00000
      8       4.9101      2.00000
      9       5.7347      2.00000
     10       6.2890      2.06962
     11       7.2211     -0.00001
     12       7.4366     -0.00000
     13       8.2449     -0.00000
     14       8.9413     -0.00000
     15       9.3957     -0.00000
     16      10.6570     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1314      2.00000
      2      -3.0497      2.00000
      3      -2.4489      2.00000
      4      -1.4599      2.00000
      5       3.1339      2.00000
      6       4.0710      2.00000
      7       4.6159      2.00000
      8       4.7543      2.00000
      9       5.2181      2.00000
     10       6.0144      2.00197
     11       6.7376     -0.06320
     12       7.7281     -0.00000
     13       8.0024     -0.00000
     14       8.4471     -0.00000
     15       8.7569     -0.00000
     16      10.1161     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3660      2.00000
      2      -3.3660      2.00000
      3      -2.2979      2.00000
      4      -2.2979      2.00000
      5       3.7586      2.00000
      6       3.7586      2.00000
      7       4.7164      2.00000
      8       4.7164      2.00000
      9       5.3607      2.00000
     10       5.3607      2.00000
     11       7.1275     -0.00016
     12       7.1275     -0.00016
     13       8.1996     -0.00000
     14       8.1996     -0.00000
     15       9.1914     -0.00000
     16       9.1914     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.772 -67.310   0.032  -0.011  -0.000   0.051  -0.018  -0.000
-67.310 116.339  -0.053   0.018   0.000  -0.085   0.029   0.000
  0.032  -0.053   9.185   0.001  -0.000  14.628   0.002  -0.000
 -0.011   0.018   0.001   9.187   0.000   0.002  14.631   0.000
 -0.000   0.000  -0.000   0.000   9.186  -0.000   0.000  14.630
  0.051  -0.085  14.628   0.002  -0.000  23.304   0.003  -0.000
 -0.018   0.029   0.002  14.631   0.000   0.003  23.309   0.000
 -0.000   0.000  -0.000   0.000  14.630  -0.000   0.000  23.307
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.004  -0.002   0.004   0.000  -0.003   0.007   0.000
  0.001  -0.002  -0.002  -0.001   0.000  -0.004  -0.002   0.000
  0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.003
  0.001  -0.002  -0.005  -0.000  -0.000  -0.008  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.007  -0.109   0.032   0.000   0.018  -0.005   0.000   0.000   0.001  -0.005   0.000   0.002
  0.007   0.006   0.050  -0.016   0.000  -0.013   0.004  -0.000   0.000   0.001   0.001   0.000   0.000
 -0.109   0.050   2.671  -0.002   0.000  -0.665  -0.018  -0.000   0.000   0.009  -0.048   0.000  -0.012
  0.032  -0.016  -0.002   2.487   0.000  -0.019  -0.623   0.000  -0.000   0.042  -0.072   0.000   0.002
  0.000   0.000   0.000   0.000   2.695   0.000   0.000  -0.691   0.119   0.000   0.000   0.013   0.000
  0.018  -0.013  -0.665  -0.019  -0.000   0.196   0.009   0.000   0.000  -0.002   0.011   0.000   0.003
 -0.005   0.004  -0.018  -0.623   0.000   0.009   0.185   0.000  -0.000  -0.011   0.017   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.691   0.000   0.000   0.207  -0.029   0.000   0.000  -0.002  -0.000
 -0.000   0.000   0.000   0.000   0.119  -0.000   0.000  -0.029   0.018   0.000  -0.000   0.002   0.000
  0.001   0.001   0.009   0.042   0.000  -0.002  -0.011   0.000   0.000   0.007  -0.001   0.000   0.000
 -0.005   0.001  -0.048  -0.072   0.000   0.011   0.017   0.000   0.000  -0.001   0.019   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.013   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.012   0.002  -0.000   0.003   0.000   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1116: real time    0.1119
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.62259    -7.62259    -7.62259
  Ewald    -203.01185  -221.09176  -217.84595     0.00000    -0.32121     0.00000
  Hartree    14.14801     7.36159     6.83683    -0.00000    -0.82946    -0.00000
  E(xc)     -80.02030   -80.04842   -79.84777     0.00000    -0.05679     0.00000
  Local    -119.01794   -95.94559   -98.68069     0.00000     0.78069    -0.00000
  n-local   331.71683   331.89988   330.79350    -0.01037     0.58747    -0.58866
  augment   -68.64368   -68.89857   -68.72289     0.00000    -0.10584     0.00000
  Kinetic   132.43270   134.33813   135.89366     0.69846     0.07497    -0.01198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01881    -0.00734     0.80411     0.00000     0.12983     0.00000
  in kB      -0.24094    -0.09396    10.29826     0.00000     1.66274     0.00000
  external pressure =        3.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.10
      direct lattice vectors                 reciprocal lattice vectors
     4.309268067  0.000000000  0.000000000     0.232057970  0.000000000  0.000000000
     0.000000000  4.560363131 -0.710499212     0.000000000  0.217640352 -0.010529164
     0.000000000  0.305670120  6.318274929     0.000000000  0.024473974  0.157087029

  length of vectors
     4.309268067  4.615378751  6.325664574     0.232057970  0.217894897  0.158982106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.388E-13 0.843E+01 -.139E+02   -.217E-14 -.129E+02 0.154E+02   -.139E-16 0.449E+01 -.136E+01   -.222E-14 -.103E-02 0.854E-03
   -.344E-13 -.107E+02 -.169E+02   -.154E-15 0.147E+02 0.196E+02   0.000E+00 -.400E+01 -.275E+01   0.321E-14 0.117E-02 0.508E-03
   -.449E-13 0.107E+02 0.169E+02   0.167E-14 -.147E+02 -.196E+02   0.000E+00 0.400E+01 0.275E+01   -.323E-14 -.117E-02 -.508E-03
   -.235E-13 -.843E+01 0.139E+02   0.146E-14 0.129E+02 -.154E+02   0.139E-16 -.449E+01 0.136E+01   0.226E-14 0.103E-02 -.854E-03
 -----------------------------------------------------------------------------------------------
   -.142E-12 0.601E-06 0.182E-04   0.798E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 -.888E-15   0.198E-16 0.128E-08 0.522E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23195      3.48761      3.78621         0.000000      0.044455      0.131870
      1.07732      0.89666      4.80674         0.000000     -0.001232     -0.056589
      3.23195      3.96938      0.80103         0.000000      0.001232      0.056589
      1.07732      1.37843      1.82157         0.000000     -0.044455     -0.131870
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.18821398 eV

  energy  without entropy=      -16.18928761  energy(sigma->0) =      -16.18857186
 
 d Force = 0.3270090E-02[ 0.306E-02, 0.348E-02]  d Energy = 0.3433168E-02-0.163E-03
 d Force = 0.7329535E+00[ 0.718E+00, 0.748E+00]  d Ewald  = 0.1051136E+01-0.318E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0169: real time    0.0169
     LOOP+:  cpu time    4.6494: real time    4.7141


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0121
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8651: real time    0.8664
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8802: real time    0.8906

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3998399E-02  (-0.7626172E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2030849 magnetization 

 Broyden mixing:
  rms(total) = 0.20791E-01    rms(broyden)= 0.20789E-01
  rms(prec ) = 0.37026E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.64438506
  Ewald energy   TEWEN  =      -643.96303131
  -Hartree energ DENC   =       -27.24144355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79544352
  PAW double counting   =      1134.35345816     -918.72725891
  entropy T*S    EENTRO =         0.00021099
  eigenvalues    EBANDS =        31.02289720
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19221245 eV

  energy without entropy =      -16.19242344  energy(sigma->0) =      -16.19228278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0120
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0171: real time    1.0179
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0309: real time    1.0417

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.2271769E-02  (-0.3308049E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2025415 magnetization 

 Broyden mixing:
  rms(total) = 0.11434E-01    rms(broyden)= 0.11434E-01
  rms(prec ) = 0.21726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1940
  1.1940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.64438506
  Ewald energy   TEWEN  =      -643.96303131
  -Hartree energ DENC   =       -27.14390045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79065508
  PAW double counting   =      1129.23298320     -913.60291401
  entropy T*S    EENTRO =         0.00035473
  eigenvalues    EBANDS =        30.91428021
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19448422 eV

  energy without entropy =      -16.19483895  energy(sigma->0) =      -16.19460246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8885: real time    0.8894
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9024: real time    0.9124

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.3689627E-03  (-0.8269947E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2042884 magnetization 

 Broyden mixing:
  rms(total) = 0.51945E-02    rms(broyden)= 0.51944E-02
  rms(prec ) = 0.91857E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5874
  0.9867  2.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.64438506
  Ewald energy   TEWEN  =      -643.96303131
  -Hartree energ DENC   =       -27.05965424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78466480
  PAW double counting   =      1129.45741533     -913.82414374
  entropy T*S    EENTRO =         0.00040348
  eigenvalues    EBANDS =        30.82116154
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19411526 eV

  energy without entropy =      -16.19451874  energy(sigma->0) =      -16.19424975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0100: real time    0.0103
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    1.0127: real time    1.0237
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0004: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0346: real time    1.0460

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.6094637E-04  (-0.2084563E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2054476 magnetization 

 Broyden mixing:
  rms(total) = 0.18000E-02    rms(broyden)= 0.18000E-02
  rms(prec ) = 0.23019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  2.4484  1.1121  1.1121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.64438506
  Ewald energy   TEWEN  =      -643.96303131
  -Hartree energ DENC   =       -27.00861910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78042939
  PAW double counting   =      1129.05728662     -913.42315920
  entropy T*S    EENTRO =         0.00043409
  eigenvalues    EBANDS =        30.76506548
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19405431 eV

  energy without entropy =      -16.19448840  energy(sigma->0) =      -16.19419901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0129
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6812: real time    0.6876
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6859: real time    0.7031

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.1193694E-06  (-0.1206208E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2054476 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.64438506
  Ewald energy   TEWEN  =      -643.96303131
  -Hartree energ DENC   =       -27.00666510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78003567
  PAW double counting   =      1127.90527527     -912.27213403
  entropy T*S    EENTRO =         0.00043734
  eigenvalues    EBANDS =        30.76370057
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19405443 eV

  energy without entropy =      -16.19449177  energy(sigma->0) =      -16.19420021


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2525       2 -86.2806       3 -86.2806       4 -86.2525
 
 
 
 E-fermi :   6.5647     XC(G=0):  -9.4137     alpha+bet :-11.4791


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6028      2.00000
      2      -3.1941      2.00000
      3      -0.5889      2.00000
      4       0.1982      2.00000
      5       2.4735      2.00000
      6       3.4388      2.00000
      7       3.6723      2.00000
      8       4.6805      2.00000
      9       5.4865      2.00000
     10       5.7929      2.00000
     11       8.4452     -0.00000
     12       8.7788     -0.00000
     13       9.8758     -0.00000
     14       9.9927     -0.00000
     15       9.9951     -0.00000
     16      10.8151     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4841      2.00000
      2      -3.0774      2.00000
      3      -0.9521      2.00000
      4       0.1937      2.00000
      5       2.3153      2.00000
      6       3.5002      2.00000
      7       3.6661      2.00000
      8       4.7504      2.00000
      9       5.5303      2.00000
     10       5.6737      2.00000
     11       8.5286     -0.00000
     12       8.9480     -0.00000
     13       9.4131     -0.00000
     14       9.7853     -0.00000
     15      10.0424     -0.00000
     16      10.5714     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1306      2.00000
      2      -2.7318      2.00000
      3      -1.8144      2.00000
      4       0.0049      2.00000
      5       2.0427      2.00000
      6       3.7680      2.00000
      7       3.8944      2.00000
      8       4.4489      2.00000
      9       5.6692      2.00000
     10       5.6937      2.00000
     11       7.9574     -0.00000
     12       7.9897     -0.00000
     13       9.6256     -0.00000
     14       9.8230     -0.00000
     15      10.1187     -0.00000
     16      10.4949     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5516      2.00000
      2      -2.8255      2.00000
      3      -2.1678      2.00000
      4      -0.6197      2.00000
      5       2.2169      2.00000
      6       3.6318      2.00000
      7       4.2993      2.00000
      8       4.4066      2.00000
      9       5.7371      2.00000
     10       5.7800      2.00000
     11       7.1692     -0.00016
     12       7.2308     -0.00003
     13       9.1218     -0.00000
     14       9.2560     -0.00000
     15      10.3355     -0.00000
     16      10.3373     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7682      2.00000
      2      -3.7682      2.00000
      3      -1.4319      2.00000
      4      -1.4319      2.00000
      5       2.8220      2.00000
      6       2.8220      2.00000
      7       4.8133      2.00000
      8       4.8133      2.00000
      9       5.4590      2.00000
     10       5.4590      2.00000
     11       7.0815     -0.00158
     12       7.0815     -0.00158
     13       8.7798     -0.00000
     14       8.7798     -0.00000
     15      10.4589     -0.00000
     16      10.4589     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5099      2.00000
      2      -3.1258      2.00000
      3      -1.0260      2.00000
      4       0.3101      2.00000
      5       2.2097      2.00000
      6       3.5492      2.00000
      7       3.7986      2.00000
      8       4.9674      2.00000
      9       5.5676      2.00000
     10       5.7457      2.00000
     11       8.4598     -0.00000
     12       8.8628     -0.00000
     13       9.1340     -0.00000
     14       9.9750     -0.00000
     15      10.1028     -0.00000
     16      10.2815     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3920      2.00000
      2      -3.0098      2.00000
      3      -1.2414      2.00000
      4       0.2370      2.00000
      5       2.1359      2.00000
      6       3.0709      2.00000
      7       4.3810      2.00000
      8       4.5984      2.00000
      9       5.3627      2.00000
     10       6.1901      2.02357
     11       7.7300     -0.00000
     12       8.9400     -0.00000
     13       9.4717     -0.00000
     14       9.7198     -0.00000
     15      10.1029     -0.00000
     16      10.8237     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0417      2.00000
      2      -2.6665      2.00000
      3      -1.8967      2.00000
      4      -0.0258      2.00000
      5       2.0815      2.00000
      6       2.8296      2.00000
      7       4.1781      2.00000
      8       4.9763      2.00000
      9       5.0751      2.00000
     10       6.0088      2.00061
     11       7.2409     -0.00002
     12       8.8595     -0.00000
     13       9.1423     -0.00000
     14       9.6763     -0.00000
     15      10.2484     -0.00000
     16      11.0937     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4702      2.00000
      2      -2.8020      2.00000
      3      -2.1118      2.00000
      4      -0.6168      2.00000
      5       2.2823      2.00000
      6       3.1193      2.00000
      7       3.6108      2.00000
      8       4.7222      2.00000
      9       5.0876      2.00000
     10       5.7873      2.00000
     11       7.1941     -0.00008
     12       8.3524     -0.00000
     13       8.9441     -0.00000
     14       9.5143     -0.00000
     15      10.2096     -0.00000
     16      10.7731     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7040      2.00000
      2      -3.7040      2.00000
      3      -1.3918      2.00000
      4      -1.3918      2.00000
      5       2.8426      2.00000
      6       2.8426      2.00000
      7       3.8277      2.00000
      8       3.8277      2.00000
      9       5.5738      2.00000
     10       5.5738      2.00000
     11       7.5183     -0.00000
     12       7.5183     -0.00000
     13       9.4197     -0.00000
     14       9.4197     -0.00000
     15      10.2107     -0.00000
     16      10.2107     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2415      2.00000
      2      -2.9552      2.00000
      3      -1.8269      2.00000
      4       0.2704      2.00000
      5       1.8320      2.00000
      6       3.8676      2.00000
      7       4.3240      2.00000
      8       4.5975      2.00000
      9       5.7761      2.00000
     10       6.3953      2.00220
     11       7.9125     -0.00000
     12       8.0582     -0.00000
     13       8.9926     -0.00000
     14       9.7817     -0.00000
     15       9.8883     -0.00000
     16      10.7051     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1266      2.00000
      2      -2.8418      2.00000
      3      -1.8857      2.00000
      4       0.1817      2.00000
      5       1.9216      2.00000
      6       2.9307      2.00000
      7       4.3169      2.00000
      8       5.0801      2.00000
      9       5.3738      2.00000
     10       6.3689      2.04561
     11       7.2186     -0.00004
     12       8.8735     -0.00000
     13       9.0461     -0.00000
     14       9.5297     -0.00000
     15      10.1710     -0.00000
     16      11.0024     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7867      2.00000
      2      -2.5127      2.00000
      3      -2.1579      2.00000
      4      -0.1180      2.00000
      5       2.1693      2.00000
      6       2.2648      2.00000
      7       3.7374      2.00000
      8       4.6279      2.00000
      9       4.7921      2.00000
     10       6.3009      2.06852
     11       7.3868     -0.00000
     12       8.3898     -0.00000
     13       9.3481     -0.00000
     14      10.2113     -0.00000
     15      10.6191     -0.00000
     16      11.3280     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2405      2.00000
      2      -2.7750      2.00000
      3      -1.9648      2.00000
      4      -0.6247      2.00000
      5       2.0858      2.00000
      6       2.6215      2.00000
      7       3.2779      2.00000
      8       3.7864      2.00000
      9       4.3838      2.00000
     10       5.5752      2.00000
     11       8.0908     -0.00000
     12       8.4216     -0.00000
     13       9.4743     -0.00000
     14      10.2599     -0.00000
     15      10.4852     -0.00000
     16      11.3844     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5335      2.00000
      2      -3.5335      2.00000
      3      -1.2966      2.00000
      4      -1.2966      2.00000
      5       2.4929      2.00000
      6       2.4929      2.00000
      7       3.2168      2.00000
      8       3.2168      2.00000
      9       4.7475      2.00000
     10       4.7475      2.00000
     11       8.6462     -0.00000
     12       8.6462     -0.00000
     13       9.4011     -0.00000
     14       9.4011     -0.00000
     15      11.1641     -0.00000
     16      11.1641     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8522      2.00000
      2      -2.9653      2.00000
      3      -2.3604      2.00000
      4      -0.0928      2.00000
      5       1.9084      2.00000
      6       3.8740      2.00000
      7       4.3313      2.00000
      8       5.0879      2.00000
      9       5.9416      2.00010
     10       6.9394     -0.02353
     11       7.1940     -0.00008
     12       7.2958     -0.00000
     13       8.8543     -0.00000
     14       9.2424     -0.00000
     15       9.7100     -0.00000
     16      11.2703     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7424      2.00000
      2      -2.8813      2.00000
      3      -2.3176      2.00000
      4      -0.1143      2.00000
      5       2.0076      2.00000
      6       3.1696      2.00000
      7       3.8500      2.00000
      8       4.9317      2.00000
      9       5.4737      2.00000
     10       6.5147      1.40837
     11       7.3033     -0.00000
     12       8.6271     -0.00000
     13       8.8673     -0.00000
     14       9.2275     -0.00000
     15      10.2001     -0.00000
     16      11.2137     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4218      2.00000
      2      -2.7224      2.00000
      3      -2.1765      2.00000
      4      -0.2602      2.00000
      5       2.0839      2.00000
      6       2.3254      2.00000
      7       3.4792      2.00000
      8       3.9647      2.00000
      9       4.3879      2.00000
     10       5.9455      2.00011
     11       8.2346     -0.00000
     12       8.3598     -0.00000
     13       9.5741     -0.00000
     14      10.4506     -0.00000
     15      10.5461     -0.00000
     16      11.3899     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9236      2.00000
      2      -2.8446      2.00000
      3      -1.7954      2.00000
      4      -0.6431      2.00000
      5       1.6363      2.00000
      6       2.4972      2.00000
      7       2.8656      2.00000
      8       3.4531      2.00000
      9       4.0718      2.00000
     10       4.8285      2.00000
     11       7.9158     -0.00000
     12       8.7769     -0.00000
     13       9.7932     -0.00000
     14      11.2400     -0.00000
     15      11.4742     -0.00000
     16      11.7643     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.3332      2.00000
      2      -3.3332      2.00000
      3      -1.2125      2.00000
      4      -1.2125      2.00000
      5       1.8302      2.00000
      6       1.8302      2.00000
      7       3.2836      2.00000
      8       3.2836      2.00000
      9       4.0857      2.00000
     10       4.0857      2.00000
     11       8.1320     -0.00000
     12       8.1320     -0.00000
     13      10.8529     -0.00000
     14      10.8529     -0.00000
     15      11.7702     -0.00000
     16      11.7702     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5952      2.00000
      2      -3.2501      2.00000
      3      -2.3395      2.00000
      4      -0.3197      2.00000
      5       2.0863      2.00000
      6       3.5086      2.00000
      7       4.6422      2.00000
      8       5.7803      2.00000
      9       5.8602      2.00001
     10       6.1444      2.01136
     11       6.9412     -0.02292
     12       7.9327     -0.00000
     13       8.4310     -0.00000
     14       8.9654     -0.00000
     15       9.6404     -0.00000
     16      11.4835     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4897      2.00000
      2      -3.1738      2.00000
      3      -2.2688      2.00000
      4      -0.3076      2.00000
      5       2.1625      2.00000
      6       3.4032      2.00000
      7       3.5879      2.00000
      8       4.5417      2.00000
      9       5.5510      2.00000
     10       6.8520     -0.06071
     11       7.3488     -0.00000
     12       8.0336     -0.00000
     13       8.9614     -0.00000
     14       9.4504     -0.00000
     15      10.1459     -0.00000
     16      11.0555     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1851      2.00000
      2      -3.0005      2.00000
      3      -2.0668      2.00000
      4      -0.3522      2.00000
      5       2.1730      2.00000
      6       2.3542      2.00000
      7       3.2946      2.00000
      8       3.6791      2.00000
      9       4.3755      2.00000
     10       5.5968      2.00000
     11       8.3246     -0.00000
     12       9.2488     -0.00000
     13       9.2889     -0.00000
     14       9.8550     -0.00000
     15      10.8186     -0.00000
     16      11.6248     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7280      2.00000
      2      -2.9475      2.00000
      3      -1.7158      2.00000
      4      -0.6454      2.00000
      5       1.5136      2.00000
      6       2.1777      2.00000
      7       2.8400      2.00000
      8       3.6891      2.00000
      9       3.8036      2.00000
     10       4.4748      2.00000
     11       7.8275     -0.00000
     12       8.4691     -0.00000
     13      10.8159     -0.00000
     14      11.1778     -0.00000
     15      11.5130     -0.00000
     16      12.0563      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2379      2.00000
      2      -3.2379      2.00000
      3      -1.1864      2.00000
      4      -1.1864      2.00000
      5       1.5872      2.00000
      6       1.5872      2.00000
      7       3.2976      2.00000
      8       3.2976      2.00000
      9       3.8821      2.00000
     10       3.8821      2.00000
     11       7.8711     -0.00000
     12       7.8711     -0.00000
     13      11.6070     -0.00000
     14      11.6070     -0.00000
     15      11.9331     -0.00000
     16      11.9331     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4794      2.00000
      2      -3.5683      2.00000
      3      -0.4836      2.00000
      4       0.4279      2.00000
      5       2.6627      2.00000
      6       3.5498      2.00000
      7       3.5601      2.00000
      8       4.7135      2.00000
      9       5.2183      2.00000
     10       6.2756      2.06002
     11       8.1647     -0.00000
     12       8.3626     -0.00000
     13       9.2005     -0.00000
     14      10.0557     -0.00000
     15      10.0765     -0.00000
     16      10.6317     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3607      2.00000
      2      -3.4511      2.00000
      3      -0.8418      2.00000
      4       0.3238      2.00000
      5       2.5381      2.00000
      6       3.5046      2.00000
      7       3.7375      2.00000
      8       4.8061      2.00000
      9       5.3582      2.00000
     10       6.0520      2.00173
     11       8.2888     -0.00000
     12       8.6346     -0.00000
     13       9.0058     -0.00000
     14       9.3998     -0.00000
     15      10.1186     -0.00000
     16      10.5768     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0074      2.00000
      2      -3.1034      2.00000
      3      -1.6976      2.00000
      4      -0.1257      2.00000
      5       2.4632      2.00000
      6       3.7109      2.00000
      7       4.0886      2.00000
      8       4.9569      2.00000
      9       5.4643      2.00000
     10       5.7279      2.00000
     11       7.9556     -0.00000
     12       8.0755     -0.00000
     13       8.5930     -0.00000
     14       9.2629     -0.00000
     15       9.9916     -0.00000
     16      10.5403     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4289      2.00000
      2      -2.7141      2.00000
      3      -2.5250      2.00000
      4      -0.9198      2.00000
      5       2.7887      2.00000
      6       4.0429      2.00000
      7       4.4476      2.00000
      8       4.7177      2.00000
      9       5.3826      2.00000
     10       5.9357      2.00008
     11       7.0718     -0.00197
     12       7.2794     -0.00001
     13       8.5499     -0.00000
     14       9.0430     -0.00000
     15       9.2696     -0.00000
     16      10.1680     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6466      2.00000
      2      -3.6466      2.00000
      3      -1.7825      2.00000
      4      -1.7825      2.00000
      5       3.4323      2.00000
      6       3.4323      2.00000
      7       4.8688      2.00000
      8       4.8688      2.00000
      9       5.5219      2.00000
     10       5.5219      2.00000
     11       6.9604     -0.01712
     12       6.9604     -0.01712
     13       8.4639     -0.00000
     14       8.4639     -0.00000
     15       9.6657     -0.00000
     16       9.6657     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3656      2.00000
      2      -3.5511      2.00000
      3      -0.9692      2.00000
      4       0.5900      2.00000
      5       2.5156      2.00000
      6       3.6962      2.00000
      7       3.8725      2.00000
      8       4.8889      2.00000
      9       5.2471      2.00000
     10       5.8826      2.00002
     11       8.0049     -0.00000
     12       8.4203     -0.00000
     13       9.1913     -0.00000
     14       9.5272     -0.00000
     15      10.2047     -0.00000
     16      10.3215     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2481      2.00000
      2      -3.4340      2.00000
      3      -1.1733      2.00000
      4       0.4141      2.00000
      5       2.5020      2.00000
      6       3.0620      2.00000
      7       4.5657      2.00000
      8       4.6165      2.00000
      9       5.5403      2.00000
     10       5.9017      2.00003
     11       7.7520     -0.00000
     12       8.1043     -0.00000
     13       9.3238     -0.00000
     14       9.6064     -0.00000
     15       9.8597     -0.00000
     16      10.7730     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8987      2.00000
      2      -3.0863      2.00000
      3      -1.7968      2.00000
      4      -0.1167      2.00000
      5       2.6026      2.00000
      6       2.7597      2.00000
      7       4.5605      2.00000
      8       5.0758      2.00000
      9       5.4184      2.00000
     10       5.7993      2.00000
     11       7.1209     -0.00060
     12       8.3241     -0.00000
     13       8.9795     -0.00000
     14       9.0762     -0.00000
     15       9.9288     -0.00000
     16      11.0792     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3296      2.00000
      2      -2.6795      2.00000
      3      -2.5193      2.00000
      4      -0.9166      2.00000
      5       2.8469      2.00000
      6       3.1111      2.00000
      7       4.3811      2.00000
      8       4.6750      2.00000
      9       5.1016      2.00000
     10       5.9806      2.00029
     11       7.2070     -0.00005
     12       8.3609     -0.00000
     13       8.3640     -0.00000
     14       8.9921     -0.00000
     15       9.4339     -0.00000
     16      10.3734     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5684      2.00000
      2      -3.5684      2.00000
      3      -1.7726      2.00000
      4      -1.7726      2.00000
      5       3.3803      2.00000
      6       3.3803      2.00000
      7       3.9536      2.00000
      8       3.9536      2.00000
      9       5.6821      2.00000
     10       5.6821      2.00000
     11       7.6295     -0.00000
     12       7.6295     -0.00000
     13       8.7869     -0.00000
     14       8.7869     -0.00000
     15       9.5927     -0.00000
     16       9.5927     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0784      2.00000
      2      -3.4046      2.00000
      3      -1.7811      2.00000
      4       0.3284      2.00000
      5       2.4151      2.00000
      6       4.0381      2.00000
      7       4.3788      2.00000
      8       4.9451      2.00000
      9       5.4247      2.00000
     10       5.9974      2.00045
     11       7.8741     -0.00000
     12       8.0569     -0.00000
     13       8.0922     -0.00000
     14       9.6123     -0.00000
     15       9.9029     -0.00000
     16      10.6737     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9640      2.00000
      2      -3.2892      2.00000
      3      -1.8334      2.00000
      4       0.1968      2.00000
      5       2.5245      2.00000
      6       3.0076      2.00000
      7       4.4005      2.00000
      8       4.9916      2.00000
      9       5.6247      2.00000
     10       6.2394      2.04369
     11       7.0539     -0.00294
     12       8.0793     -0.00000
     13       8.9808     -0.00000
     14       9.4512     -0.00000
     15       9.8579     -0.00000
     16      10.9894     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6263      2.00000
      2      -2.9484      2.00000
      3      -2.0837      2.00000
      4      -0.2309      2.00000
      5       2.2257      2.00000
      6       2.8371      2.00000
      7       3.8687      2.00000
      8       4.7350      2.00000
      9       4.8834      2.00000
     10       6.4473      1.82827
     11       7.4480     -0.00000
     12       8.0334     -0.00000
     13       9.0135     -0.00000
     14       9.2850     -0.00000
     15      10.5921     -0.00000
     16      11.0622     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0850      2.00000
      2      -2.6586      2.00000
      3      -2.3887      2.00000
      4      -0.9068      2.00000
      5       2.0648      2.00000
      6       3.1541      2.00000
      7       3.6423      2.00000
      8       4.0163      2.00000
      9       4.5489      2.00000
     10       5.6125      2.00000
     11       8.0987     -0.00000
     12       8.3788     -0.00000
     13       9.0007     -0.00000
     14       9.7165     -0.00000
     15      10.1131     -0.00000
     16      10.8685     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3891      2.00000
      2      -3.3891      2.00000
      3      -1.6825      2.00000
      4      -1.6825      2.00000
      5       2.5101      2.00000
      6       2.5101      2.00000
      7       3.9482      2.00000
      8       3.9482      2.00000
      9       4.7020      2.00000
     10       4.7020      2.00000
     11       8.4873     -0.00000
     12       8.4873     -0.00000
     13       9.3484     -0.00000
     14       9.3484     -0.00000
     15      10.4165     -0.00000
     16      10.4165     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6808      2.00000
      2      -3.2606      2.00000
      3      -2.4356      2.00000
      4      -0.2758      2.00000
      5       2.6537      2.00000
      6       4.2008      2.00000
      7       4.5124      2.00000
      8       5.3231      2.00000
      9       5.6339      2.00000
     10       6.7327      0.00089
     11       6.9321     -0.02608
     12       7.2138     -0.00004
     13       8.2402     -0.00000
     14       9.1513     -0.00000
     15       9.1682     -0.00000
     16      11.2650     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5720      2.00000
      2      -3.1532      2.00000
      3      -2.4099      2.00000
      4      -0.3029      2.00000
      5       2.7220      2.00000
      6       3.2809      2.00000
      7       4.2924      2.00000
      8       4.6965      2.00000
      9       5.3922      2.00000
     10       6.6751      0.20521
     11       7.2178     -0.00004
     12       7.9756     -0.00000
     13       8.6449     -0.00000
     14       8.9633     -0.00000
     15       9.9478     -0.00000
     16      11.1462     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2548      2.00000
      2      -2.8596      2.00000
      3      -2.3789      2.00000
      4      -0.4718      2.00000
      5       2.1493      2.00000
      6       2.8692      2.00000
      7       3.7872      2.00000
      8       3.9593      2.00000
      9       4.4970      2.00000
     10       5.8827      2.00002
     11       8.1429     -0.00000
     12       8.4251     -0.00000
     13       9.5617     -0.00000
     14       9.7000     -0.00000
     15      10.4231     -0.00000
     16      10.8220     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7647      2.00000
      2      -2.7509      2.00000
      3      -2.1751      2.00000
      4      -0.9184      2.00000
      5       1.6287      2.00000
      6       2.5171      2.00000
      7       3.3301      2.00000
      8       3.8029      2.00000
      9       4.4131      2.00000
     10       4.7179      2.00000
     11       8.0872     -0.00000
     12       8.8741     -0.00000
     13       9.4845     -0.00000
     14      10.3144     -0.00000
     15      10.9406     -0.00000
     16      11.6190     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1928      2.00000
      2      -3.1928      2.00000
      3      -1.5632      2.00000
      4      -1.5632      2.00000
      5       1.8190      2.00000
      6       1.8190      2.00000
      7       3.7668      2.00000
      8       3.7668      2.00000
      9       4.1772      2.00000
     10       4.1772      2.00000
     11       8.2926     -0.00000
     12       8.2926     -0.00000
     13      10.1049     -0.00000
     14      10.1049     -0.00000
     15      11.5195     -0.00000
     16      11.5195     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4742      2.00000
      2      -3.2431      2.00000
      3      -2.5526      2.00000
      4      -0.7133      2.00000
      5       2.6852      2.00000
      6       4.2015      2.00000
      7       4.7517      2.00000
      8       5.7791      2.00000
      9       5.8739      2.00001
     10       6.2682      2.05684
     11       6.9145     -0.03292
     12       7.4585     -0.00000
     13       8.0676     -0.00000
     14       8.6819     -0.00000
     15       8.8631     -0.00000
     16      10.8464     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3687      2.00000
      2      -3.1527      2.00000
      3      -2.4933      2.00000
      4      -0.6955      2.00000
      5       2.7154      2.00000
      6       3.5909      2.00000
      7       4.1212      2.00000
      8       4.7269      2.00000
      9       5.3323      2.00000
     10       6.6541      0.32092
     11       7.3844     -0.00000
     12       7.9910     -0.00000
     13       8.3886     -0.00000
     14       9.3446     -0.00000
     15       9.6442     -0.00000
     16      10.7117     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0642      2.00000
      2      -2.9320      2.00000
      3      -2.3282      2.00000
      4      -0.7170      2.00000
      5       2.1932      2.00000
      6       2.8921      2.00000
      7       3.3688      2.00000
      8       4.1345      2.00000
      9       4.4734      2.00000
     10       5.3213      2.00000
     11       8.3285     -0.00000
     12       9.1324     -0.00000
     13       9.5743     -0.00000
     14       9.8255     -0.00000
     15      10.1473     -0.00000
     16      11.0923     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6077      2.00000
      2      -2.8337      2.00000
      3      -2.0035      2.00000
      4      -0.9656      2.00000
      5       1.5574      2.00000
      6       2.2085      2.00000
      7       3.0836      2.00000
      8       3.8502      2.00000
      9       4.1574      2.00000
     10       4.4481      2.00000
     11       8.1774     -0.00000
     12       8.9484     -0.00000
     13       9.9506     -0.00000
     14      10.7608     -0.00000
     15      11.0818     -0.00000
     16      11.5996     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1183      2.00000
      2      -3.1183      2.00000
      3      -1.4742      2.00000
      4      -1.4742      2.00000
      5       1.6107      2.00000
      6       1.6107      2.00000
      7       3.3335      2.00000
      8       3.3335      2.00000
      9       4.1955      2.00000
     10       4.1955      2.00000
     11       8.3537     -0.00000
     12       8.3537     -0.00000
     13      10.4447     -0.00000
     14      10.4447     -0.00000
     15      11.8738     -0.00000
     16      11.8738     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7770      2.00000
      2      -2.9807      2.00000
      3      -2.4156      2.00000
      4      -0.6122      2.00000
      5       2.3989      2.00000
      6       4.3847      2.00000
      7       4.6602      2.00000
      8       5.2717      2.00000
      9       5.9079      2.00003
     10       7.1034     -0.00094
     11       7.2429     -0.00002
     12       7.2512     -0.00001
     13       8.0389     -0.00000
     14       8.8468     -0.00000
     15       9.2117     -0.00000
     16      10.3179     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6665      2.00000
      2      -2.8762      2.00000
      3      -2.3931      2.00000
      4      -0.6160      2.00000
      5       2.4562      2.00000
      6       3.2560      2.00000
      7       4.5849      2.00000
      8       5.0715      2.00000
      9       5.5072      2.00000
     10       6.3979      1.99644
     11       7.0890     -0.00132
     12       8.3946     -0.00000
     13       8.8917     -0.00000
     14       9.0406     -0.00000
     15       9.5610     -0.00000
     16      10.5122     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3432      2.00000
      2      -2.6086      2.00000
      3      -2.3635      2.00000
      4      -0.7000      2.00000
      5       2.0735      2.00000
      6       2.9075      2.00000
      7       3.5334      2.00000
      8       4.0715      2.00000
      9       4.9076      2.00000
     10       5.5384      2.00000
     11       8.2056     -0.00000
     12       8.5607     -0.00000
     13       9.5400     -0.00000
     14      10.0624     -0.00000
     15      10.3139     -0.00000
     16      11.1434     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8385      2.00000
      2      -2.7121      2.00000
      3      -2.0223      2.00000
      4      -0.9840      2.00000
      5       1.6965      2.00000
      6       2.6126      2.00000
      7       3.1720      2.00000
      8       3.4683      2.00000
      9       4.3227      2.00000
     10       4.6886      2.00000
     11       8.4924     -0.00000
     12       9.2323     -0.00000
     13       9.5743     -0.00000
     14      10.5286     -0.00000
     15      10.9322     -0.00000
     16      11.4117     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2333      2.00000
      2      -3.2333      2.00000
      3      -1.4671      2.00000
      4      -1.4671      2.00000
      5       1.9092      2.00000
      6       1.9092      2.00000
      7       3.3935      2.00000
      8       3.3935      2.00000
      9       4.1460      2.00000
     10       4.1460      2.00000
     11       8.8133     -0.00000
     12       8.8133     -0.00000
     13      10.4022     -0.00000
     14      10.4022     -0.00000
     15      11.0479     -0.00000
     16      11.0479     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1580      2.00000
      2      -3.1798      2.00000
      3      -1.6826      2.00000
      4      -0.1348      2.00000
      5       2.2284      2.00000
      6       3.9368      2.00000
      7       4.2403      2.00000
      8       5.6501      2.00000
      9       5.7161      2.00000
     10       6.2718      2.05840
     11       8.0557     -0.00000
     12       8.1775     -0.00000
     13       8.3596     -0.00000
     14       9.1743     -0.00000
     15       9.4805     -0.00000
     16      10.3047     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0426      2.00000
      2      -3.0674      2.00000
      3      -1.7423      2.00000
      4      -0.2151      2.00000
      5       2.3093      2.00000
      6       3.0038      2.00000
      7       4.5776      2.00000
      8       5.2154      2.00000
      9       5.6465      2.00000
     10       6.5455      1.16168
     11       7.1999     -0.00007
     12       8.3245     -0.00000
     13       9.0599     -0.00000
     14       9.2002     -0.00000
     15       9.6535     -0.00000
     16      10.6102     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7012      2.00000
      2      -2.7372      2.00000
      3      -2.0310      2.00000
      4      -0.4791      2.00000
      5       2.2227      2.00000
      6       2.7700      2.00000
      7       3.6814      2.00000
      8       4.6831      2.00000
      9       5.4093      2.00000
     10       5.9817      2.00030
     11       7.2168     -0.00004
     12       8.9209     -0.00000
     13       9.1835     -0.00000
     14       9.3908     -0.00000
     15      10.6258     -0.00000
     16      10.8349     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1513      2.00000
      2      -2.6589      2.00000
      3      -2.2135      2.00000
      4      -0.9356      2.00000
      5       2.1693      2.00000
      6       3.1657      2.00000
      7       3.3959      2.00000
      8       3.7383      2.00000
      9       4.6790      2.00000
     10       5.1423      2.00000
     11       7.9950     -0.00000
     12       9.1028     -0.00000
     13       9.5020     -0.00000
     14       9.9947     -0.00000
     15      10.2002     -0.00000
     16      11.0065     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4359      2.00000
      2      -3.4359      2.00000
      3      -1.5668      2.00000
      4      -1.5668      2.00000
      5       2.6097      2.00000
      6       2.6097      2.00000
      7       3.7155      2.00000
      8       3.7155      2.00000
      9       4.3759      2.00000
     10       4.3759      2.00000
     11       8.9570     -0.00000
     12       8.9570     -0.00000
     13       9.4249     -0.00000
     14       9.4249     -0.00000
     15      10.8032     -0.00000
     16      10.8032     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4074      2.00000
      2      -3.4347      2.00000
      3      -0.8590      2.00000
      4       0.2592      2.00000
      5       2.3841      2.00000
      6       3.6440      2.00000
      7       3.6875      2.00000
      8       5.3511      2.00000
      9       5.3641      2.00000
     10       6.2397      2.04382
     11       8.3698     -0.00000
     12       8.4624     -0.00000
     13       8.9825     -0.00000
     14       9.2528     -0.00000
     15      10.0850     -0.00000
     16      10.4731     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2893      2.00000
      2      -3.3191      2.00000
      3      -1.0833      2.00000
      4       0.1239      2.00000
      5       2.4035      2.00000
      6       3.1464      2.00000
      7       4.2716      2.00000
      8       4.5800      2.00000
      9       5.9846      2.00032
     10       6.2140      2.03256
     11       7.8732     -0.00000
     12       8.5880     -0.00000
     13       8.8280     -0.00000
     14       9.5735     -0.00000
     15       9.8001     -0.00000
     16      10.8248     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9384      2.00000
      2      -2.9773      2.00000
      3      -1.7618      2.00000
      4      -0.2554      2.00000
      5       2.4266      2.00000
      6       3.0928      2.00000
      7       4.1242      2.00000
      8       4.8970      2.00000
      9       5.3548      2.00000
     10       6.2193      2.03479
     11       7.2396     -0.00002
     12       8.5095     -0.00000
     13       9.0625     -0.00000
     14       9.2923     -0.00000
     15       9.8026     -0.00000
     16      10.9153     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3657      2.00000
      2      -2.6943      2.00000
      3      -2.4139      2.00000
      4      -0.9132      2.00000
      5       2.6552      2.00000
      6       3.5045      2.00000
      7       4.0197      2.00000
      8       4.6376      2.00000
      9       5.1173      2.00000
     10       5.5395      2.00000
     11       6.9909     -0.01024
     12       8.3410     -0.00000
     13       8.8889     -0.00000
     14       9.3659     -0.00000
     15       9.7984     -0.00000
     16      10.5593     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5967      2.00000
      2      -3.5967      2.00000
      3      -1.7010      2.00000
      4      -1.7010      2.00000
      5       3.2444      2.00000
      6       3.2444      2.00000
      7       4.2480      2.00000
      8       4.2480      2.00000
      9       5.1123      2.00000
     10       5.1123      2.00000
     11       7.4038     -0.00000
     12       7.4038     -0.00000
     13       9.6038     -0.00000
     14       9.6038     -0.00000
     15       9.7729     -0.00000
     16       9.7729     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1674      2.00000
      2      -4.1976      2.00000
      3      -0.2141      2.00000
      4       0.3691      2.00000
      5       3.4811      2.00000
      6       3.8660      2.00000
      7       3.9745      2.00000
      8       4.3094      2.00000
      9       4.7053      2.00000
     10       5.8620      2.00001
     11       7.7757     -0.00000
     12       8.4197     -0.00000
     13       9.3145     -0.00000
     14       9.9604     -0.00000
     15      10.1998     -0.00000
     16      10.2774     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0489      2.00000
      2      -4.0797      2.00000
      3      -0.5610      2.00000
      4       0.1209      2.00000
      5       3.4406      2.00000
      6       3.7057      2.00000
      7       4.2431      2.00000
      8       4.4629      2.00000
      9       4.8601      2.00000
     10       5.9957      2.00043
     11       7.5969     -0.00000
     12       8.7302     -0.00000
     13       9.0900     -0.00000
     14       9.3523     -0.00000
     15      10.0917     -0.00000
     16      10.1683     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6961      2.00000
      2      -3.7295      2.00000
      3      -1.4015      2.00000
      4      -0.5712      2.00000
      5       3.5419      2.00000
      6       3.8569      2.00000
      7       4.6082      2.00000
      8       4.7747      2.00000
      9       5.2529      2.00000
     10       6.2812      2.06224
     11       6.9812     -0.01214
     12       8.0423     -0.00000
     13       8.2957     -0.00000
     14       8.7906     -0.00000
     15       9.4793     -0.00000
     16       9.8143     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1188      2.00000
      2      -3.1602      2.00000
      3      -2.3947      2.00000
      4      -1.4850      2.00000
      5       3.9766      2.00000
      6       4.3043      2.00000
      7       5.0642      2.00000
      8       5.1126      2.00000
      9       5.5686      2.00000
     10       5.8378      2.00000
     11       7.0341     -0.00446
     12       7.1117     -0.00076
     13       7.5201     -0.00000
     14       8.1224     -0.00000
     15       8.6221     -0.00000
     16       8.8184     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.3399      2.00000
      2      -3.3399      2.00000
      3      -2.3866      2.00000
      4      -2.3866      2.00000
      5       4.6210      2.00000
      6       4.6210      2.00000
      7       4.9981      2.00000
      8       4.9981      2.00000
      9       5.6420      2.00000
     10       5.6420      2.00000
     11       6.9465     -0.02120
     12       6.9465     -0.02120
     13       7.6639     -0.00000
     14       7.6639     -0.00000
     15       8.1716     -0.00000
     16       8.1716     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0473      2.00000
      2      -4.1611      2.00000
      3      -0.7424      2.00000
      4       0.3623      2.00000
      5       3.4782      2.00000
      6       4.0091      2.00000
      7       4.2092      2.00000
      8       4.7326      2.00000
      9       4.7488      2.00000
     10       5.8122      2.00000
     11       7.1152     -0.00070
     12       8.5817     -0.00000
     13       9.3315     -0.00000
     14       9.4500     -0.00000
     15       9.9054     -0.00000
     16      10.3504     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9300      2.00000
      2      -4.0436      2.00000
      3      -0.9266      2.00000
      4       0.0945      2.00000
      5       3.2547      2.00000
      6       3.6478      2.00000
      7       4.2031      2.00000
      8       5.0063      2.00000
      9       5.3255      2.00000
     10       5.9622      2.00017
     11       7.0413     -0.00385
     12       7.9355     -0.00000
     13       9.1931     -0.00000
     14       9.5551     -0.00000
     15      10.0021     -0.00000
     16      10.2513     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5815      2.00000
      2      -3.6946      2.00000
      3      -1.5126      2.00000
      4      -0.5944      2.00000
      5       2.9028      2.00000
      6       3.9796      2.00000
      7       4.1269      2.00000
      8       5.5259      2.00000
      9       5.6132      2.00000
     10       6.1880      2.02288
     11       6.7389     -0.01221
     12       7.2202     -0.00004
     13       8.5182     -0.00000
     14       9.0195     -0.00000
     15       9.4778     -0.00000
     16      10.5776     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0141      2.00000
      2      -3.1278      2.00000
      3      -2.3704      2.00000
      4      -1.4803      2.00000
      5       3.1048      2.00000
      6       4.3584      2.00000
      7       4.4917      2.00000
      8       4.9271      2.00000
      9       5.6852      2.00000
     10       6.0015      2.00050
     11       6.9043     -0.03725
     12       7.2668     -0.00001
     13       8.1115     -0.00000
     14       8.4173     -0.00000
     15       8.6186     -0.00000
     16       9.8096     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2576      2.00000
      2      -3.2576      2.00000
      3      -2.3647      2.00000
      4      -2.3647      2.00000
      5       3.7341      2.00000
      6       3.7341      2.00000
      7       5.0475      2.00000
      8       5.0475      2.00000
      9       5.4259      2.00000
     10       5.4259      2.00000
     11       7.3949     -0.00000
     12       7.3949     -0.00000
     13       7.9449     -0.00000
     14       7.9449     -0.00000
     15       8.8547     -0.00000
     16       8.8547     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7526      2.00000
      2      -3.9804      2.00000
      3      -1.5752      2.00000
      4      -0.1858      2.00000
      5       3.7041      2.00000
      6       4.3565      2.00000
      7       4.7424      2.00000
      8       4.9586      2.00000
      9       5.4008      2.00000
     10       5.9696      2.00021
     11       6.4588      1.77177
     12       8.0196     -0.00000
     13       8.2411     -0.00000
     14       9.3091     -0.00000
     15       9.6032     -0.00000
     16      10.0637     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6386      2.00000
      2      -3.8649      2.00000
      3      -1.6156      2.00000
      4      -0.3160      2.00000
      5       3.2637      2.00000
      6       3.6271      2.00000
      7       4.3688      2.00000
      8       5.6344      2.00000
      9       5.9801      2.00029
     10       6.1347      2.00956
     11       6.4007      1.99006
     12       7.1317     -0.00046
     13       8.4500     -0.00000
     14       9.5546     -0.00000
     15       9.7395     -0.00000
     16      10.4181     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3020      2.00000
      2      -3.5232      2.00000
      3      -1.8302      2.00000
      4      -0.7570      2.00000
      5       2.4472      2.00000
      6       3.2951      2.00000
      7       4.3661      2.00000
      8       4.9693      2.00000
      9       5.8297      2.00000
     10       6.3681      2.04649
     11       6.4534      1.79904
     12       7.5316     -0.00000
     13       8.5236     -0.00000
     14       9.1896     -0.00000
     15      10.2175     -0.00000
     16      10.8451     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7634      2.00000
      2      -2.9733      2.00000
      3      -2.3554      2.00000
      4      -1.4653      2.00000
      5       2.2577      2.00000
      6       3.3868      2.00000
      7       3.6659      2.00000
      8       4.9555      2.00000
      9       5.0436      2.00000
     10       6.0623      2.00220
     11       6.8850     -0.04600
     12       8.0761     -0.00000
     13       8.6421     -0.00000
     14       9.4485     -0.00000
     15       9.5544     -0.00000
     16      11.1540     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0742      2.00000
      2      -3.0742      2.00000
      3      -2.2565      2.00000
      4      -2.2565      2.00000
      5       2.6976      2.00000
      6       2.6976      2.00000
      7       4.0979      2.00000
      8       4.0979      2.00000
      9       5.5480      2.00000
     10       5.5480      2.00000
     11       7.5601     -0.00000
     12       7.5601     -0.00000
     13       9.0127     -0.00000
     14       9.0127     -0.00000
     15      10.4116     -0.00000
     16      10.4116     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3377      2.00000
      2      -3.7447      2.00000
      3      -2.3056      2.00000
      4      -0.8949      2.00000
      5       4.0778      2.00000
      6       4.8490      2.00000
      7       5.2233      2.00000
      8       5.2413      2.00000
      9       5.8578      2.00001
     10       5.9244      2.00006
     11       6.6888      0.14207
     12       7.0774     -0.00174
     13       7.3442     -0.00000
     14       8.6487     -0.00000
     15       8.7098     -0.00000
     16       9.6935     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2296      2.00000
      2      -3.6320      2.00000
      3      -2.2783      2.00000
      4      -0.9134      2.00000
      5       3.5934      2.00000
      6       3.7224      2.00000
      7       4.7800      2.00000
      8       5.3164      2.00000
      9       5.8200      2.00000
     10       6.1216      2.00750
     11       6.5904      0.78433
     12       7.2019     -0.00006
     13       8.1425     -0.00000
     14       8.8060     -0.00000
     15       9.5163     -0.00000
     16      10.1749     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9152      2.00000
      2      -3.3010      2.00000
      3      -2.2590      2.00000
      4      -1.0564      2.00000
      5       2.4397      2.00000
      6       2.9463      2.00000
      7       3.9837      2.00000
      8       4.9296      2.00000
      9       5.2161      2.00000
     10       6.0175      2.00076
     11       6.5017      1.50521
     12       8.3755     -0.00000
     13       9.1745     -0.00000
     14       9.5985     -0.00000
     15      10.3543     -0.00000
     16      10.6688     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4318      2.00000
      2      -2.7811      2.00000
      3      -2.4204      2.00000
      4      -1.4795      2.00000
      5       1.8650      2.00000
      6       2.5952      2.00000
      7       2.9632      2.00000
      8       4.0866      2.00000
      9       5.2959      2.00000
     10       5.9678      2.00020
     11       6.9924     -0.00996
     12       8.3654     -0.00000
     13       9.3747     -0.00000
     14      10.1600     -0.00000
     15      10.8458     -0.00000
     16      11.4477     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8744      2.00000
      2      -2.8744      2.00000
      3      -2.1197      2.00000
      4      -2.1197      2.00000
      5       2.0141      2.00000
      6       2.0141      2.00000
      7       3.2157      2.00000
      8       3.2157      2.00000
      9       5.7067      2.00000
     10       5.7067      2.00000
     11       7.6648     -0.00000
     12       7.6648     -0.00000
     13       9.7155     -0.00000
     14       9.7155     -0.00000
     15      11.5952     -0.00000
     16      11.5952     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1382      2.00000
      2      -3.5569      2.00000
      3      -2.5796      2.00000
      4      -1.3226      2.00000
      5       4.0886      2.00000
      6       5.0564      2.00000
      7       5.4675      2.00000
      8       5.5372      2.00000
      9       6.0847      2.00358
     10       6.2443      2.04594
     11       6.4651      1.73800
     12       6.9996     -0.00874
     13       7.3946     -0.00000
     14       7.8361     -0.00000
     15       8.2061     -0.00000
     16       9.2035     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0333      2.00000
      2      -3.4480      2.00000
      3      -2.5335      2.00000
      4      -1.3012      2.00000
      5       3.6321      2.00000
      6       4.0687      2.00000
      7       4.6466      2.00000
      8       5.1314      2.00000
      9       5.8807      2.00001
     10       6.2300      2.03946
     11       6.4879      1.60008
     12       7.6908     -0.00000
     13       7.8801     -0.00000
     14       8.7215     -0.00000
     15       9.3090     -0.00000
     16       9.5643     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7311      2.00000
      2      -3.1316      2.00000
      3      -2.4437      2.00000
      4      -1.3083      2.00000
      5       2.5106      2.00000
      6       2.9567      2.00000
      7       3.7085      2.00000
      8       4.7148      2.00000
      9       4.8702      2.00000
     10       6.0859      2.00367
     11       6.7853     -0.06557
     12       8.5600     -0.00000
     13       9.3464     -0.00000
     14       9.6382     -0.00000
     15      10.5092     -0.00000
     16      10.7361     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2804      2.00000
      2      -2.6719      2.00000
      3      -2.4394      2.00000
      4      -1.5307      2.00000
      5       1.8212      2.00000
      6       2.3093      2.00000
      7       2.7383      2.00000
      8       3.5711      2.00000
      9       5.2464      2.00000
     10       6.0125      2.00067
     11       7.2409     -0.00002
     12       8.3303     -0.00000
     13       9.8500     -0.00000
     14      10.6818     -0.00000
     15      10.8178     -0.00000
     16      11.5611     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8049      2.00000
      2      -2.8049      2.00000
      3      -2.0248      2.00000
      4      -2.0248      2.00000
      5       1.8232      2.00000
      6       1.8232      2.00000
      7       2.7915      2.00000
      8       2.7915      2.00000
      9       5.6968      2.00000
     10       5.6968      2.00000
     11       7.7983     -0.00000
     12       7.7983     -0.00000
     13      10.2118     -0.00000
     14      10.2118     -0.00000
     15      11.4319     -0.00000
     16      11.4319     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4789      2.00000
      2      -3.5207      2.00000
      3      -2.2284      2.00000
      4      -1.1149      2.00000
      5       3.7782      2.00000
      6       4.6531      2.00000
      7       5.1186      2.00000
      8       5.4977      2.00000
      9       6.1924      2.02435
     10       6.5200      1.36811
     11       6.9096     -0.03496
     12       7.2676     -0.00001
     13       7.4123     -0.00000
     14       8.2361     -0.00000
     15       8.4935     -0.00000
     16       9.0438     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3682      2.00000
      2      -3.4119      2.00000
      3      -2.2031      2.00000
      4      -1.1215      2.00000
      5       3.3035      2.00000
      6       3.9750      2.00000
      7       4.4740      2.00000
      8       5.4318      2.00000
      9       6.1139      2.00647
     10       6.5187      1.37793
     11       6.5972      0.72889
     12       7.3119     -0.00000
     13       8.3230     -0.00000
     14       8.4515     -0.00000
     15       9.2413     -0.00000
     16       9.8361     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0442      2.00000
      2      -3.0954      2.00000
      3      -2.1974      2.00000
      4      -1.2164      2.00000
      5       2.3569      2.00000
      6       3.1020      2.00000
      7       4.0551      2.00000
      8       4.4433      2.00000
      9       5.0597      2.00000
     10       6.4258      1.91576
     11       7.0304     -0.00481
     12       8.1307     -0.00000
     13       8.8141     -0.00000
     14       9.8852     -0.00000
     15      10.0169     -0.00000
     16      11.0196     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5377      2.00000
      2      -2.6078      2.00000
      3      -2.4120      2.00000
      4      -1.5278      2.00000
      5       1.9420      2.00000
      6       2.5911      2.00000
      7       2.9684      2.00000
      8       3.8015      2.00000
      9       4.9803      2.00000
     10       6.1151      2.00663
     11       7.4691     -0.00000
     12       8.1575     -0.00000
     13       9.6860     -0.00000
     14      10.3664     -0.00000
     15      10.9957     -0.00000
     16      11.1432     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9306      2.00000
      2      -2.9306      2.00000
      3      -2.0358      2.00000
      4      -2.0358      2.00000
      5       2.1325      2.00000
      6       2.1325      2.00000
      7       2.9816      2.00000
      8       2.9816      2.00000
      9       5.5582      2.00000
     10       5.5582      2.00000
     11       7.8864     -0.00000
     12       7.8864     -0.00000
     13      10.3957     -0.00000
     14      10.3957     -0.00000
     15      10.9387     -0.00000
     16      10.9387     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8599      2.00000
      2      -3.8063      2.00000
      3      -1.4385      2.00000
      4      -0.4933      2.00000
      5       3.5146      2.00000
      6       4.2176      2.00000
      7       4.4530      2.00000
      8       5.1625      2.00000
      9       5.6496      2.00000
     10       6.4091      1.96830
     11       7.3851     -0.00000
     12       8.1037     -0.00000
     13       8.3462     -0.00000
     14       8.5975     -0.00000
     15       9.3147     -0.00000
     16       9.3840     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7444      2.00000
      2      -3.6933      2.00000
      3      -1.4854      2.00000
      4      -0.5947      2.00000
      5       3.0965      2.00000
      6       3.7755      2.00000
      7       4.1492      2.00000
      8       5.3356      2.00000
      9       6.2229      2.03632
     10       6.4746      1.68315
     11       7.2091     -0.00005
     12       7.3892     -0.00000
     13       8.2455     -0.00000
     14       8.7440     -0.00000
     15       9.6202     -0.00000
     16      10.1542     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4028      2.00000
      2      -3.3607      2.00000
      3      -1.7419      2.00000
      4      -0.9302      2.00000
      5       2.5139      2.00000
      6       3.1926      2.00000
      7       4.1659      2.00000
      8       4.9578      2.00000
      9       5.6410      2.00000
     10       6.4376      1.87066
     11       6.9329     -0.02582
     12       7.9272     -0.00000
     13       8.3660     -0.00000
     14       8.8663     -0.00000
     15      10.4953     -0.00000
     16      10.6857     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8523      2.00000
      2      -2.8352      2.00000
      3      -2.3503      2.00000
      4      -1.4775      2.00000
      5       2.4191      2.00000
      6       3.1279      2.00000
      7       3.7931      2.00000
      8       4.4595      2.00000
      9       4.9108      2.00000
     10       6.1178      2.00698
     11       7.1978     -0.00007
     12       8.1794     -0.00000
     13       8.5269     -0.00000
     14       9.7655     -0.00000
     15       9.9504     -0.00000
     16      11.0414     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1365      2.00000
      2      -3.1365      2.00000
      3      -2.1604      2.00000
      4      -2.1604      2.00000
      5       2.8597      2.00000
      6       2.8597      2.00000
      7       3.7209      2.00000
      8       3.7209      2.00000
      9       5.4260      2.00000
     10       5.4260      2.00000
     11       7.7626     -0.00000
     12       7.7626     -0.00000
     13       9.1674     -0.00000
     14       9.1674     -0.00000
     15      10.6680     -0.00000
     16      10.6680     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1024      2.00000
      2      -4.0712      2.00000
      3      -0.5969      2.00000
      4       0.0914      2.00000
      5       3.3981      2.00000
      6       3.9390      2.00000
      7       4.0279      2.00000
      8       4.8473      2.00000
      9       4.8527      2.00000
     10       6.0823      2.00340
     11       8.0379     -0.00000
     12       8.2878     -0.00000
     13       9.0789     -0.00000
     14       9.4210     -0.00000
     15       9.5735     -0.00000
     16      10.1391     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9845      2.00000
      2      -3.9548      2.00000
      3      -0.8036      2.00000
      4      -0.1287      2.00000
      5       3.2117      2.00000
      6       3.8292      2.00000
      7       4.0122      2.00000
      8       4.5082      2.00000
      9       5.7326      2.00000
     10       6.2175      2.03402
     11       7.6785     -0.00000
     12       8.2457     -0.00000
     13       8.4178     -0.00000
     14       9.4346     -0.00000
     15       9.8281     -0.00000
     16      10.1509     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6338      2.00000
      2      -3.6099      2.00000
      3      -1.4630      2.00000
      4      -0.6869      2.00000
      5       3.0134      2.00000
      6       3.7574      2.00000
      7       4.1461      2.00000
      8       4.9823      2.00000
      9       5.8106      2.00000
     10       6.3700      2.04432
     11       7.2692     -0.00001
     12       7.4405     -0.00000
     13       8.1501     -0.00000
     14       8.9108     -0.00000
     15       9.4580     -0.00000
     16      10.7025     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0616      2.00000
      2      -3.0536      2.00000
      3      -2.3772      2.00000
      4      -1.4701      2.00000
      5       3.2209      2.00000
      6       4.0745      2.00000
      7       4.6508      2.00000
      8       4.8385      2.00000
      9       5.2743      2.00000
     10       6.0858      2.00366
     11       6.7487     -0.02945
     12       7.7293     -0.00000
     13       7.9779     -0.00000
     14       8.4535     -0.00000
     15       8.7512     -0.00000
     16      10.1468     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2945      2.00000
      2      -3.2945      2.00000
      3      -2.3068      2.00000
      4      -2.3068      2.00000
      5       3.8486      2.00000
      6       3.8486      2.00000
      7       4.7332      2.00000
      8       4.7332      2.00000
      9       5.4066      2.00000
     10       5.4066      2.00000
     11       7.1621     -0.00020
     12       7.1621     -0.00020
     13       8.1721     -0.00000
     14       8.1721     -0.00000
     15       9.2126     -0.00000
     16       9.2126     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.761 -67.291   0.031  -0.009  -0.000   0.050  -0.014  -0.000
-67.291 116.308  -0.052   0.015   0.000  -0.083   0.023   0.000
  0.031  -0.052   9.183   0.001   0.000  14.624   0.002   0.000
 -0.009   0.015   0.001   9.185  -0.000   0.002  14.628  -0.000
 -0.000   0.000   0.000  -0.000   9.184   0.000  -0.000  14.626
  0.050  -0.083  14.624   0.002   0.000  23.299   0.003   0.000
 -0.014   0.023   0.002  14.628  -0.000   0.003  23.304  -0.000
 -0.000   0.000   0.000  -0.000  14.626   0.000  -0.000  23.302
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.002  -0.003  -0.001   0.004   0.000  -0.002   0.007   0.000
  0.001  -0.002  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.001  -0.002  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.006  -0.108   0.024   0.000   0.018  -0.004  -0.000   0.000   0.000  -0.005   0.000   0.002
  0.006   0.006   0.049  -0.013   0.000  -0.012   0.003   0.000   0.000   0.001   0.001   0.000   0.000
 -0.108   0.049   2.659  -0.000   0.000  -0.661  -0.017   0.000   0.000   0.011  -0.048   0.000  -0.012
  0.024  -0.013  -0.000   2.461   0.000  -0.018  -0.613   0.000   0.000   0.040  -0.063   0.000   0.002
  0.000  -0.000   0.000   0.000   2.679  -0.000   0.000  -0.685   0.117  -0.000   0.000   0.014   0.000
  0.018  -0.012  -0.661  -0.018   0.000   0.195   0.009   0.000   0.000  -0.002   0.011   0.000   0.003
 -0.004   0.003  -0.017  -0.613   0.000   0.009   0.181   0.000  -0.000  -0.010   0.015   0.000   0.000
  0.000   0.000   0.000   0.000  -0.685   0.000   0.000   0.205  -0.029   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000  -0.000   0.117   0.000   0.000  -0.029   0.018  -0.000   0.000   0.002   0.000
  0.000   0.001   0.011   0.040   0.000  -0.002  -0.010   0.000  -0.000   0.007  -0.000   0.000   0.000
 -0.005   0.001  -0.048  -0.063   0.000   0.011   0.015   0.000   0.000  -0.000   0.019   0.000  -0.001
  0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.002   0.002   0.000   0.000   0.007   0.000
  0.002   0.000  -0.012   0.002  -0.000   0.003   0.000   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1101: real time    0.1102
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.64439    -7.64439    -7.64439
  Ewald    -204.96065  -221.10280  -217.90007     0.00000    -0.42077     0.00000
  Hartree    12.90395     6.88215     7.22242    -0.00000    -0.75488    -0.00000
  E(xc)     -79.98019   -80.00859   -79.75914    -0.00000    -0.06425    -0.00000
  Local    -115.74447   -95.30029   -98.71887     0.00000     0.78539    -0.00000
  n-local   331.59771   331.82968   330.25498    -0.05299     0.60493    -0.59232
  augment   -68.68454   -68.93298   -68.68902    -0.00000    -0.10812    -0.00000
  Kinetic   132.39046   134.17775   135.73485     0.69435     0.03698    -0.00789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12212    -0.09947     0.50077     0.00000     0.07929     0.00000
  in kB      -1.56844    -1.27762     6.43169     0.00000     1.01844     0.00000
  external pressure =        1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.74
      direct lattice vectors                 reciprocal lattice vectors
     4.310185681  0.000000000  0.000000000     0.232008566  0.000000000  0.000000000
     0.000000000  4.541933726 -0.724678333     0.000000000  0.218593462 -0.009884359
     0.000000000  0.286071745  6.326501833     0.000000000  0.025039105  0.156933017

  length of vectors
     4.310185681  4.599382638  6.332966326     0.232008566  0.218816824  0.158917993


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.377E-13 0.799E+01 -.123E+02   -.538E-15 -.124E+02 0.135E+02   0.139E-16 0.446E+01 -.106E+01   0.168E-14 -.189E-02 0.154E-02
   -.278E-13 -.102E+02 -.151E+02   -.877E-15 0.141E+02 0.175E+02   0.000E+00 -.394E+01 -.246E+01   -.178E-14 0.222E-02 0.825E-03
   -.465E-13 0.102E+02 0.151E+02   0.838E-14 -.141E+02 -.175E+02   0.000E+00 0.394E+01 0.246E+01   0.169E-14 -.222E-02 -.825E-03
   -.195E-13 -.799E+01 0.123E+02   -.667E-14 0.124E+02 -.135E+02   -.139E-16 -.446E+01 0.106E+01   -.125E-14 0.189E-02 -.154E-02
 -----------------------------------------------------------------------------------------------
   -.132E-12 0.528E-06 0.181E-04   0.290E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   0.347E-15 0.253E-08 0.102E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23264      3.46836      3.80411         0.000000      0.079731      0.121069
      1.07755      0.90566      4.81459         0.000000     -0.029511     -0.088626
      3.23264      3.92234      0.78724         0.000000      0.029511      0.088626
      1.07755      1.35965      1.79771         0.000000     -0.079731     -0.121069
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.19405443 eV

  energy  without entropy=      -16.19449177  energy(sigma->0) =      -16.19420021
 
 d Force = 0.5269034E-02[ 0.441E-02, 0.613E-02]  d Energy = 0.5840453E-02-0.571E-03
 d Force = 0.1369755E+01[ 0.131E+01, 0.143E+01]  d Ewald  = 0.2013916E+01-0.644E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0037
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0168: real time    0.0171
     LOOP+:  cpu time    4.7304: real time    4.8039


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0093
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8337: real time    0.8378
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8486: real time    0.8590

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.7209662E-03  (-0.3075171E+00)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1996563 magnetization 

 Broyden mixing:
  rms(total) = 0.39565E-01    rms(broyden)= 0.39560E-01
  rms(prec ) = 0.73554E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68907647
  Ewald energy   TEWEN  =      -647.61674710
  -Hartree energ DENC   =       -25.11938861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.82554894
  PAW double counting   =      1127.07644750     -911.44403076
  entropy T*S    EENTRO =        -0.00113328
  eigenvalues    EBANDS =        32.62336075
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.19333334 eV

  energy without entropy =      -16.19220006  energy(sigma->0) =      -16.19295558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0212: real time    1.0226
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0351: real time    1.0458

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) :-0.9143951E-02  (-0.1342163E-01)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2009634 magnetization 

 Broyden mixing:
  rms(total) = 0.22405E-01    rms(broyden)= 0.22405E-01
  rms(prec ) = 0.42768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3005
  1.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68907647
  Ewald energy   TEWEN  =      -647.61674710
  -Hartree energ DENC   =       -24.93021410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.81444921
  PAW double counting   =      1122.02877405     -906.38925579
  entropy T*S    EENTRO =        -0.00102991
  eigenvalues    EBANDS =        32.40673768
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20247729 eV

  energy without entropy =      -16.20144739  energy(sigma->0) =      -16.20213399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8629: real time    0.8642
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8765: real time    0.8867

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1406840E-02  (-0.3277773E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2042087 magnetization 

 Broyden mixing:
  rms(total) = 0.10150E-01    rms(broyden)= 0.10150E-01
  rms(prec ) = 0.17753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5813
  0.9994  2.1632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68907647
  Ewald energy   TEWEN  =      -647.61674710
  -Hartree energ DENC   =       -24.77353300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.80218720
  PAW double counting   =      1121.70102099     -906.05654266
  entropy T*S    EENTRO =        -0.00105310
  eigenvalues    EBANDS =        32.23426453
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20107046 eV

  energy without entropy =      -16.20001736  energy(sigma->0) =      -16.20071942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0153: real time    1.0160
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0299: real time    1.0397

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.2050808E-03  (-0.7819646E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2063880 magnetization 

 Broyden mixing:
  rms(total) = 0.37663E-02    rms(broyden)= 0.37663E-02
  rms(prec ) = 0.48034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5510
  2.3992  1.1269  1.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68907647
  Ewald energy   TEWEN  =      -647.61674710
  -Hartree energ DENC   =       -24.68297227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79389582
  PAW double counting   =      1120.02504164     -904.37975089
  entropy T*S    EENTRO =        -0.00106232
  eigenvalues    EBANDS =        32.13481430
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20086537 eV

  energy without entropy =      -16.19980306  energy(sigma->0) =      -16.20051127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8738: real time    0.8750
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8786: real time    0.8895

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8862895E-06  (-0.4956639E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2063880 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68907647
  Ewald energy   TEWEN  =      -647.61674710
  -Hartree energ DENC   =       -24.67885323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79313489
  PAW double counting   =      1117.50649092     -901.86321180
  entropy T*S    EENTRO =        -0.00105627
  eigenvalues    EBANDS =        32.13193902
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20086626 eV

  energy without entropy =      -16.19980999  energy(sigma->0) =      -16.20051417


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.1897       2 -86.2359       3 -86.2359       4 -86.1897
 
 
 
 E-fermi :   6.6653     XC(G=0):  -9.4529     alpha+bet :-11.5463


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5127      2.00000
      2      -3.1718      2.00000
      3      -0.4773      2.00000
      4       0.3372      2.00000
      5       2.5173      2.00000
      6       3.5149      2.00000
      7       3.6551      2.00000
      8       4.6703      2.00000
      9       5.4978      2.00000
     10       5.8846      2.00000
     11       8.5755     -0.00000
     12       9.0069     -0.00000
     13       9.9844     -0.00000
     14      10.0523     -0.00000
     15      10.0942     -0.00000
     16      10.8206     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3942      2.00000
      2      -3.0550      2.00000
      3      -0.8488      2.00000
      4       0.3277      2.00000
      5       2.3304      2.00000
      6       3.6104      2.00000
      7       3.6807      2.00000
      8       4.7290      2.00000
      9       5.5774      2.00000
     10       5.7519      2.00000
     11       8.7012     -0.00000
     12       9.1409     -0.00000
     13       9.5483     -0.00000
     14       9.8952     -0.00000
     15      10.0695     -0.00000
     16      10.5361     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0412      2.00000
      2      -2.7086      2.00000
      3      -1.7219      2.00000
      4       0.1056      2.00000
      5       2.0521      2.00000
      6       3.9273      2.00000
      7       3.9555      2.00000
      8       4.4620      2.00000
      9       5.7101      2.00000
     10       5.8014      2.00000
     11       8.0667     -0.00000
     12       8.0898     -0.00000
     13       9.7347     -0.00000
     14       9.8374     -0.00000
     15      10.1915     -0.00000
     16      10.5992     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4630      2.00000
      2      -2.7361      2.00000
      3      -2.1435      2.00000
      4      -0.5667      2.00000
      5       2.2595      2.00000
      6       3.6877      2.00000
      7       4.4684      2.00000
      8       4.4983      2.00000
      9       5.8899      2.00000
     10       5.9419      2.00000
     11       7.1697     -0.00210
     12       7.2021     -0.00098
     13       9.1092     -0.00000
     14       9.1798     -0.00000
     15      10.4576     -0.00000
     16      10.5680     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6800      2.00000
      2      -3.6800      2.00000
      3      -1.4002      2.00000
      4      -1.4002      2.00000
      5       2.8780      2.00000
      6       2.8780      2.00000
      7       4.9564      2.00000
      8       4.9564      2.00000
      9       5.6654      2.00000
     10       5.6654      2.00000
     11       7.0112     -0.03456
     12       7.0112     -0.03456
     13       8.7225     -0.00000
     14       8.7225     -0.00000
     15      10.6361     -0.00000
     16      10.6361     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4163      2.00000
      2      -3.0976      2.00000
      3      -0.9099      2.00000
      4       0.4166      2.00000
      5       2.2209      2.00000
      6       3.6299      2.00000
      7       3.8257      2.00000
      8       4.9635      2.00000
      9       5.5872      2.00000
     10       5.8394      2.00000
     11       8.6176     -0.00000
     12       9.0760     -0.00000
     13       9.2708     -0.00000
     14      10.0070     -0.00000
     15      10.1852     -0.00000
     16      10.3395     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2987      2.00000
      2      -2.9816      2.00000
      3      -1.1347      2.00000
      4       0.3495      2.00000
      5       2.1491      2.00000
      6       3.1060      2.00000
      7       4.4594      2.00000
      8       4.6103      2.00000
      9       5.4235      2.00000
     10       6.2734      2.01819
     11       7.8465     -0.00000
     12       9.1462     -0.00000
     13       9.5847     -0.00000
     14       9.7543     -0.00000
     15      10.1076     -0.00000
     16      10.8710     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9491      2.00000
      2      -2.6377      2.00000
      3      -1.8022      2.00000
      4       0.0711      2.00000
      5       2.0983      2.00000
      6       2.8927      2.00000
      7       4.1856      2.00000
      8       5.0351      2.00000
      9       5.2092      2.00000
     10       6.1945      2.00434
     11       7.2104     -0.00080
     12       9.0177     -0.00000
     13       9.1539     -0.00000
     14       9.7903     -0.00000
     15      10.2898     -0.00000
     16      11.2214     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3786      2.00000
      2      -2.7112      2.00000
      3      -2.0813      2.00000
      4      -0.5588      2.00000
      5       2.3341      2.00000
      6       3.2075      2.00000
      7       3.6546      2.00000
      8       4.8355      2.00000
      9       5.1233      2.00000
     10       5.9910      2.00002
     11       7.1403     -0.00397
     12       8.5061     -0.00000
     13       8.9192     -0.00000
     14       9.6318     -0.00000
     15      10.3024     -0.00000
     16      10.8651     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6133      2.00000
      2      -3.6133      2.00000
      3      -1.3542      2.00000
      4      -1.3542      2.00000
      5       2.9123      2.00000
      6       2.9123      2.00000
      7       3.9180      2.00000
      8       3.9180      2.00000
      9       5.6558      2.00000
     10       5.6558      2.00000
     11       7.5888     -0.00000
     12       7.5888     -0.00000
     13       9.4334     -0.00000
     14       9.4334     -0.00000
     15      10.3664     -0.00000
     16      10.3664     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1369      2.00000
      2      -2.9026      2.00000
      3      -1.7384      2.00000
      4       0.3104      2.00000
      5       1.8583      2.00000
      6       3.9630      2.00000
      7       4.3909      2.00000
      8       4.6255      2.00000
      9       5.8257      2.00000
     10       6.4529      2.06082
     11       8.0623     -0.00000
     12       8.1412     -0.00000
     13       9.1640     -0.00000
     14       9.7955     -0.00000
     15       9.9440     -0.00000
     16      10.7791     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0223      2.00000
      2      -2.7891      2.00000
      3      -1.7985      2.00000
      4       0.2335      2.00000
      5       1.9524      2.00000
      6       2.9824      2.00000
      7       4.3353      2.00000
      8       5.1386      2.00000
      9       5.4828      2.00000
     10       6.5011      1.99044
     11       7.2500     -0.00028
     12       8.9896     -0.00000
     13       9.0900     -0.00000
     14       9.6563     -0.00000
     15      10.1711     -0.00000
     16      11.1212     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6837      2.00000
      2      -2.4572      2.00000
      3      -2.0740      2.00000
      4      -0.0467      2.00000
      5       2.2057      2.00000
      6       2.3043      2.00000
      7       3.7462      2.00000
      8       4.6846      2.00000
      9       4.8736      2.00000
     10       6.4520      2.06138
     11       7.3752     -0.00001
     12       8.5853     -0.00000
     13       9.3453     -0.00000
     14      10.2571     -0.00000
     15      10.7420     -0.00000
     16      11.4437     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1396      2.00000
      2      -2.6817      2.00000
      3      -1.9143      2.00000
      4      -0.5583      2.00000
      5       2.1480      2.00000
      6       2.6639      2.00000
      7       3.3519      2.00000
      8       3.7842      2.00000
      9       4.4237      2.00000
     10       5.6053      2.00000
     11       8.2348     -0.00000
     12       8.6028     -0.00000
     13       9.5824     -0.00000
     14      10.3824     -0.00000
     15      10.5329     -0.00000
     16      11.3837     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4360      2.00000
      2      -3.4360      2.00000
      3      -1.2411      2.00000
      4      -1.2411      2.00000
      5       2.5875      2.00000
      6       2.5875      2.00000
      7       3.2280      2.00000
      8       3.2280      2.00000
      9       4.7564      2.00000
     10       4.7564      2.00000
     11       8.8591     -0.00000
     12       8.8591     -0.00000
     13       9.5064     -0.00000
     14       9.5064     -0.00000
     15      11.1772     -0.00000
     16      11.1772     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7256      2.00000
      2      -2.8493      2.00000
      3      -2.3435      2.00000
      4      -0.1295      2.00000
      5       2.0026      2.00000
      6       3.8834      2.00000
      7       4.4543      2.00000
      8       5.1691      2.00000
      9       6.0586      2.00016
     10       7.0547     -0.01890
     11       7.1918     -0.00125
     12       7.3475     -0.00002
     13       8.9473     -0.00000
     14       9.1892     -0.00000
     15       9.7721     -0.00000
     16      11.3551     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6166      2.00000
      2      -2.7680      2.00000
      3      -2.2943      2.00000
      4      -0.1376      2.00000
      5       2.0980      2.00000
      6       3.2568      2.00000
      7       3.8576      2.00000
      8       5.0445      2.00000
      9       5.4878      2.00000
     10       6.6414      1.20064
     11       7.2945     -0.00008
     12       8.7418     -0.00000
     13       8.9713     -0.00000
     14       9.2871     -0.00000
     15      10.2009     -0.00000
     16      11.3162     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2988      2.00000
      2      -2.6249      2.00000
      3      -2.1241      2.00000
      4      -0.2431      2.00000
      5       2.1425      2.00000
      6       2.4039      2.00000
      7       3.5252      2.00000
      8       3.9632      2.00000
      9       4.4352      2.00000
     10       5.9367      2.00000
     11       8.4182     -0.00000
     12       8.4952     -0.00000
     13       9.6611     -0.00000
     14      10.5375     -0.00000
     15      10.5648     -0.00000
     16      11.4197     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8063      2.00000
      2      -2.7540      2.00000
      3      -1.7133      2.00000
      4      -0.5831      2.00000
      5       1.6748      2.00000
      6       2.5615      2.00000
      7       2.8904      2.00000
      8       3.4246      2.00000
      9       4.1272      2.00000
     10       4.8024      2.00000
     11       8.1155     -0.00000
     12       8.9300     -0.00000
     13       9.9097     -0.00000
     14      11.1894     -0.00000
     15      11.5872     -0.00000
     16      11.7827     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.2272      2.00000
      2      -3.2272      2.00000
      3      -1.1314      2.00000
      4      -1.1314      2.00000
      5       1.8655      2.00000
      6       1.8655      2.00000
      7       3.2860      2.00000
      8       3.2860      2.00000
      9       4.0982      2.00000
     10       4.0982      2.00000
     11       8.3040     -0.00000
     12       8.3041     -0.00000
     13      10.9777     -0.00000
     14      10.9777     -0.00000
     15      11.7285     -0.00000
     16      11.7285     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4444      2.00000
      2      -3.1607      2.00000
      3      -2.3065      2.00000
      4      -0.3887      2.00000
      5       2.2310      2.00000
      6       3.4775      2.00000
      7       4.7940      2.00000
      8       5.8922      2.00000
      9       6.0041      2.00003
     10       6.2256      2.00800
     11       6.8975     -0.06955
     12       8.0076     -0.00000
     13       8.4553     -0.00000
     14       8.8801     -0.00000
     15       9.7170     -0.00000
     16      11.5920     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3402      2.00000
      2      -3.0884      2.00000
      3      -2.2267      2.00000
      4      -0.3652      2.00000
      5       2.2989      2.00000
      6       3.4805      2.00000
      7       3.6067      2.00000
      8       4.6174      2.00000
      9       5.5816      2.00000
     10       6.8770     -0.06042
     11       7.4259     -0.00000
     12       8.1159     -0.00000
     13       9.1243     -0.00000
     14       9.4812     -0.00000
     15      10.1403     -0.00000
     16      11.1412     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0405      2.00000
      2      -2.9246      2.00000
      3      -1.9961      2.00000
      4      -0.3694      2.00000
      5       2.2703      2.00000
      6       2.4605      2.00000
      7       3.3184      2.00000
      8       3.6596      2.00000
      9       4.4228      2.00000
     10       5.5449      2.00000
     11       8.5612     -0.00000
     12       9.3666     -0.00000
     13       9.4072     -0.00000
     14       9.9290     -0.00000
     15      10.7663     -0.00000
     16      11.6754     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5947      2.00000
      2      -2.8670      2.00000
      3      -1.6145      2.00000
      4      -0.5971      2.00000
      5       1.5662      2.00000
      6       2.1944      2.00000
      7       2.8480      2.00000
      8       3.6853      2.00000
      9       3.8719      2.00000
     10       4.4297      2.00000
     11       8.0394     -0.00000
     12       8.5856     -0.00000
     13      10.8707     -0.00000
     14      11.2853     -0.00000
     15      11.4986     -0.00000
     16      12.0529     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1276      2.00000
      2      -3.1276      2.00000
      3      -1.0914      2.00000
      4      -1.0914      2.00000
      5       1.5986      2.00000
      6       1.5986      2.00000
      7       3.2727      2.00000
      8       3.2727      2.00000
      9       3.9208      2.00000
     10       3.9208      2.00000
     11       8.0304     -0.00000
     12       8.0304     -0.00000
     13      11.5735     -0.00000
     14      11.5735     -0.00000
     15      12.0220     -0.00000
     16      12.0220     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3826      2.00000
      2      -3.5508      2.00000
      3      -0.3647      2.00000
      4       0.5573      2.00000
      5       2.6815      2.00000
      6       3.5779      2.00000
      7       3.6407      2.00000
      8       4.7556      2.00000
      9       5.2290      2.00000
     10       6.3099      2.03070
     11       8.1982     -0.00000
     12       8.5234     -0.00000
     13       9.3987     -0.00000
     14      10.1460     -0.00000
     15      10.2612     -0.00000
     16      10.7301     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2641      2.00000
      2      -3.4336      2.00000
      3      -0.7311      2.00000
      4       0.4366      2.00000
      5       2.5516      2.00000
      6       3.5750      2.00000
      7       3.8302      2.00000
      8       4.8175      2.00000
      9       5.4211      2.00000
     10       6.0858      2.00033
     11       8.3122     -0.00000
     12       8.7899     -0.00000
     13       9.2128     -0.00000
     14       9.4971     -0.00000
     15      10.2627     -0.00000
     16      10.5723     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9113      2.00000
      2      -3.0856      2.00000
      3      -1.5977      2.00000
      4      -0.0583      2.00000
      5       2.5014      2.00000
      6       3.8222      2.00000
      7       4.2155      2.00000
      8       4.9775      2.00000
      9       5.5121      2.00000
     10       5.8371      2.00000
     11       8.0272     -0.00000
     12       8.2405     -0.00000
     13       8.6334     -0.00000
     14       9.2278     -0.00000
     15      10.0894     -0.00000
     16      10.5803     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3334      2.00000
      2      -2.6176      2.00000
      3      -2.5076      2.00000
      4      -0.8857      2.00000
      5       2.8535      2.00000
      6       4.1702      2.00000
      7       4.5305      2.00000
      8       4.8385      2.00000
      9       5.5028      2.00000
     10       6.1112      2.00064
     11       7.0664     -0.01570
     12       7.3473     -0.00002
     13       8.4933     -0.00000
     14       9.0715     -0.00000
     15       9.2718     -0.00000
     16      10.2154     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5511      2.00000
      2      -3.5511      2.00000
      3      -1.7612      2.00000
      4      -1.7612      2.00000
      5       3.5082      2.00000
      6       3.5082      2.00000
      7       5.0017      2.00000
      8       5.0017      2.00000
      9       5.7308      2.00000
     10       5.7308      2.00000
     11       6.9200     -0.07022
     12       6.9200     -0.07022
     13       8.4448     -0.00000
     14       8.4448     -0.00000
     15       9.6902     -0.00000
     16       9.6902     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2614      2.00000
      2      -3.5348      2.00000
      3      -0.8686      2.00000
      4       0.7136      2.00000
      5       2.5519      2.00000
      6       3.7851      2.00000
      7       3.9304      2.00000
      8       4.8998      2.00000
      9       5.2614      2.00000
     10       5.8991      2.00000
     11       8.0333     -0.00000
     12       8.5983     -0.00000
     13       9.2846     -0.00000
     14       9.7183     -0.00000
     15      10.3014     -0.00000
     16      10.4543     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1440      2.00000
      2      -3.4177      2.00000
      3      -1.0743      2.00000
      4       0.5235      2.00000
      5       2.5436      2.00000
      6       3.1171      2.00000
      7       4.5830      2.00000
      8       4.7404      2.00000
      9       5.5612      2.00000
     10       5.9472      2.00000
     11       7.8324     -0.00000
     12       8.1357     -0.00000
     13       9.4759     -0.00000
     14       9.7560     -0.00000
     15       9.9401     -0.00000
     16      10.8656     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7955      2.00000
      2      -3.0699      2.00000
      3      -1.6990      2.00000
      4      -0.0486      2.00000
      5       2.6569      2.00000
      6       2.8362      2.00000
      7       4.5970      2.00000
      8       5.1504      2.00000
      9       5.5179      2.00000
     10       5.9841      2.00002
     11       7.0851     -0.01145
     12       8.3713     -0.00000
     13       9.0259     -0.00000
     14       9.1717     -0.00000
     15      10.0139     -0.00000
     16      11.1149     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2275      2.00000
      2      -2.5800      2.00000
      3      -2.5027      2.00000
      4      -0.8818      2.00000
      5       2.9444      2.00000
      6       3.1903      2.00000
      7       4.4299      2.00000
      8       4.7730      2.00000
      9       5.1685      2.00000
     10       6.1931      2.00421
     11       7.2266     -0.00053
     12       8.3300     -0.00000
     13       8.5771     -0.00000
     14       8.9909     -0.00000
     15       9.4013     -0.00000
     16      10.3815     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4678      2.00000
      2      -3.4678      2.00000
      3      -1.7514      2.00000
      4      -1.7514      2.00000
      5       3.5069      2.00000
      6       3.5069      2.00000
      7       3.9942      2.00000
      8       3.9942      2.00000
      9       5.7920      2.00000
     10       5.7920      2.00000
     11       7.7890     -0.00000
     12       7.7890     -0.00000
     13       8.7394     -0.00000
     14       8.7394     -0.00000
     15       9.6012     -0.00000
     16       9.6013     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9597      2.00000
      2      -3.3715      2.00000
      3      -1.7084      2.00000
      4       0.3829      2.00000
      5       2.5029      2.00000
      6       4.1446      2.00000
      7       4.4422      2.00000
      8       4.9371      2.00000
      9       5.4641      2.00000
     10       6.0317      2.00007
     11       8.0114     -0.00000
     12       8.0742     -0.00000
     13       8.1441     -0.00000
     14       9.7710     -0.00000
     15       9.9545     -0.00000
     16      10.8304     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8458      2.00000
      2      -3.2562      2.00000
      3      -1.7578      2.00000
      4       0.2539      2.00000
      5       2.6129      2.00000
      6       3.0816      2.00000
      7       4.4030      2.00000
      8       5.0155      2.00000
      9       5.7215      2.00000
     10       6.3821      2.06237
     11       7.0507     -0.02008
     12       8.1146     -0.00000
     13       8.9820     -0.00000
     14       9.5776     -0.00000
     15       9.9826     -0.00000
     16      11.1486     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5095      2.00000
      2      -2.9156      2.00000
      3      -1.9986      2.00000
      4      -0.1758      2.00000
      5       2.2880      2.00000
      6       2.9274      2.00000
      7       3.8949      2.00000
      8       4.8079      2.00000
      9       4.8876      2.00000
     10       6.6011      1.51305
     11       7.5074     -0.00000
     12       8.1177     -0.00000
     13       8.9633     -0.00000
     14       9.3373     -0.00000
     15      10.7211     -0.00000
     16      11.1418     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9710      2.00000
      2      -2.5600      2.00000
      3      -2.3560      2.00000
      4      -0.8648      2.00000
      5       2.1335      2.00000
      6       3.2725      2.00000
      7       3.6868      2.00000
      8       4.0251      2.00000
      9       4.5837      2.00000
     10       5.6732      2.00000
     11       8.2959     -0.00000
     12       8.4895     -0.00000
     13       9.0178     -0.00000
     14       9.6676     -0.00000
     15      10.1955     -0.00000
     16      10.9432     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2802      2.00000
      2      -3.2802      2.00000
      3      -1.6487      2.00000
      4      -1.6487      2.00000
      5       2.5935      2.00000
      6       2.5935      2.00000
      7       3.9913      2.00000
      8       3.9913      2.00000
      9       4.7418      2.00000
     10       4.7418      2.00000
     11       8.6393     -0.00000
     12       8.6393     -0.00000
     13       9.4250     -0.00000
     14       9.4250     -0.00000
     15      10.4031     -0.00000
     16      10.4031     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5395      2.00000
      2      -3.1737      2.00000
      3      -2.4176      2.00000
      4      -0.2925      2.00000
      5       2.7986      2.00000
      6       4.1598      2.00000
      7       4.6467      2.00000
      8       5.4184      2.00000
      9       5.7325      2.00000
     10       6.7726      0.22081
     11       7.0352     -0.02518
     12       7.2041     -0.00093
     13       8.2465     -0.00000
     14       9.1392     -0.00000
     15       9.2416     -0.00000
     16      11.3195     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4316      2.00000
      2      -3.0662      2.00000
      3      -2.3874      2.00000
      4      -0.3119      2.00000
      5       2.8620      2.00000
      6       3.3865      2.00000
      7       4.2498      2.00000
      8       4.7853      2.00000
      9       5.3994      2.00000
     10       6.8272      0.01495
     11       7.2384     -0.00039
     12       8.0353     -0.00000
     13       8.6913     -0.00000
     14       8.9421     -0.00000
     15      10.0689     -0.00000
     16      11.2020     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1175      2.00000
      2      -2.7706      2.00000
      3      -2.3421      2.00000
      4      -0.4575      2.00000
      5       2.2373      2.00000
      6       2.9844      2.00000
      7       3.8529      2.00000
      8       3.9669      2.00000
      9       4.4639      2.00000
     10       5.9012      2.00000
     11       8.2642     -0.00000
     12       8.5697     -0.00000
     13       9.6274     -0.00000
     14       9.6603     -0.00000
     15      10.5367     -0.00000
     16      10.8787     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6343      2.00000
      2      -2.6562      2.00000
      3      -2.1161      2.00000
      4      -0.8769      2.00000
      5       1.6907      2.00000
      6       2.5790      2.00000
      7       3.3220      2.00000
      8       3.8868      2.00000
      9       4.4176      2.00000
     10       4.7147      2.00000
     11       8.2562     -0.00000
     12       8.9675     -0.00000
     13       9.5040     -0.00000
     14      10.3549     -0.00000
     15      10.9422     -0.00000
     16      11.7228     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0767      2.00000
      2      -3.0767      2.00000
      3      -1.5054      2.00000
      4      -1.5054      2.00000
      5       1.8644      2.00000
      6       1.8644      2.00000
      7       3.7612      2.00000
      8       3.7612      2.00000
      9       4.2299      2.00000
     10       4.2299      2.00000
     11       8.4192     -0.00000
     12       8.4192     -0.00000
     13      10.0891     -0.00000
     14      10.0891     -0.00000
     15      11.6122     -0.00000
     16      11.6122     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3234      2.00000
      2      -3.1251      2.00000
      3      -2.5285      2.00000
      4      -0.7951      2.00000
      5       2.7997      2.00000
      6       4.2113      2.00000
      7       4.9008      2.00000
      8       5.9285      2.00000
      9       5.9768      2.00001
     10       6.3680      2.05654
     11       6.8907     -0.06758
     12       7.5209     -0.00000
     13       8.1393     -0.00000
     14       8.5815     -0.00000
     15       8.8433     -0.00000
     16      10.8471     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2191      2.00000
      2      -3.0385      2.00000
      3      -2.4618      2.00000
      4      -0.7678      2.00000
      5       2.8362      2.00000
      6       3.7080      2.00000
      7       4.1533      2.00000
      8       4.8022      2.00000
      9       5.3480      2.00000
     10       6.6564      1.07490
     11       7.4802     -0.00000
     12       8.1400     -0.00000
     13       8.4179     -0.00000
     14       9.3090     -0.00000
     15       9.7212     -0.00000
     16      10.7238     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9189      2.00000
      2      -2.8321      2.00000
      3      -2.2694      2.00000
      4      -0.7541      2.00000
      5       2.3067      2.00000
      6       3.0077      2.00000
      7       3.3841      2.00000
      8       4.1615      2.00000
      9       4.4850      2.00000
     10       5.2780      2.00000
     11       8.4641     -0.00000
     12       9.2659     -0.00000
     13       9.6629     -0.00000
     14       9.8902     -0.00000
     15      10.2004     -0.00000
     16      11.0919     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4720      2.00000
      2      -2.7418      2.00000
      3      -1.9129      2.00000
      4      -0.9395      2.00000
      5       1.6287      2.00000
      6       2.2557      2.00000
      7       3.0768      2.00000
      8       3.8954      2.00000
      9       4.1195      2.00000
     10       4.4676      2.00000
     11       8.3499     -0.00000
     12       9.0831     -0.00000
     13       9.9109     -0.00000
     14      10.7555     -0.00000
     15      11.1801     -0.00000
     16      11.6817     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0025      2.00000
      2      -3.0025      2.00000
      3      -1.3963      2.00000
      4      -1.3963      2.00000
      5       1.6501      2.00000
      6       1.6501      2.00000
      7       3.2966      2.00000
      8       3.2966      2.00000
      9       4.2386      2.00000
     10       4.2386      2.00000
     11       8.5090     -0.00000
     12       8.5090     -0.00000
     13      10.3838     -0.00000
     14      10.3838     -0.00000
     15      11.9925     -0.00000
     16      11.9925     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6566      2.00000
      2      -2.8642      2.00000
      3      -2.3399      2.00000
      4      -0.7075      2.00000
      5       2.4573      2.00000
      6       4.5005      2.00000
      7       4.7644      2.00000
      8       5.3198      2.00000
      9       6.0240      2.00006
     10       7.2271     -0.00052
     11       7.3146     -0.00004
     12       7.3282     -0.00003
     13       8.1547     -0.00000
     14       8.7354     -0.00000
     15       9.2037     -0.00000
     16      10.2787     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5467      2.00000
      2      -2.7594      2.00000
      3      -2.3179      2.00000
      4      -0.6971      2.00000
      5       2.5275      2.00000
      6       3.3240      2.00000
      7       4.6920      2.00000
      8       5.1454      2.00000
      9       5.5692      2.00000
     10       6.5019      1.98841
     11       7.0657     -0.01587
     12       8.5312     -0.00000
     13       8.9708     -0.00000
     14       9.0930     -0.00000
     15       9.6054     -0.00000
     16      10.4503     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2254      2.00000
      2      -2.4874      2.00000
      3      -2.2933      2.00000
      4      -0.7329      2.00000
      5       2.1550      2.00000
      6       2.9370      2.00000
      7       3.6345      2.00000
      8       4.1145      2.00000
      9       4.9149      2.00000
     10       5.5322      2.00000
     11       8.3053     -0.00000
     12       8.7283     -0.00000
     13       9.6116     -0.00000
     14      10.1152     -0.00000
     15      10.3721     -0.00000
     16      11.1495     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7245      2.00000
      2      -2.6096      2.00000
      3      -1.9344      2.00000
      4      -0.9515      2.00000
      5       1.7583      2.00000
      6       2.7133      2.00000
      7       3.1701      2.00000
      8       3.4659      2.00000
      9       4.2681      2.00000
     10       4.7307      2.00000
     11       8.6805     -0.00000
     12       9.3803     -0.00000
     13       9.7137     -0.00000
     14      10.4764     -0.00000
     15      10.9106     -0.00000
     16      11.5379     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1254      2.00000
      2      -3.1254      2.00000
      3      -1.3937      2.00000
      4      -1.3937      2.00000
      5       1.9855      2.00000
      6       1.9855      2.00000
      7       3.3397      2.00000
      8       3.3397      2.00000
      9       4.1769      2.00000
     10       4.1769      2.00000
     11       9.0029     -0.00000
     12       9.0029     -0.00000
     13      10.4495     -0.00000
     14      10.4495     -0.00000
     15      11.0787     -0.00000
     16      11.0787     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0554      2.00000
      2      -3.1226      2.00000
      3      -1.5435      2.00000
      4      -0.1820      2.00000
      5       2.2587      2.00000
      6       4.0288      2.00000
      7       4.3231      2.00000
      8       5.7045      2.00000
      9       5.7959      2.00000
     10       6.3336      2.04081
     11       8.2242     -0.00000
     12       8.3220     -0.00000
     13       8.5331     -0.00000
     14       9.2231     -0.00000
     15       9.4151     -0.00000
     16      10.2548     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9403      2.00000
      2      -3.0105      2.00000
      3      -1.6105      2.00000
      4      -0.2414      2.00000
      5       2.3469      2.00000
      6       3.0565      2.00000
      7       4.6216      2.00000
      8       5.3473      2.00000
      9       5.7074      2.00000
     10       6.7102      0.62997
     11       7.2474     -0.00031
     12       8.3487     -0.00000
     13       9.1143     -0.00000
     14       9.2821     -0.00000
     15       9.7937     -0.00000
     16      10.5654     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5997      2.00000
      2      -2.6814      2.00000
      3      -1.9175      2.00000
      4      -0.4577      2.00000
      5       2.2954      2.00000
      6       2.7750      2.00000
      7       3.7065      2.00000
      8       4.8226      2.00000
      9       5.4357      2.00000
     10       6.0992      2.00047
     11       7.2251     -0.00055
     12       9.0950     -0.00000
     13       9.2501     -0.00000
     14       9.4369     -0.00000
     15      10.6975     -0.00000
     16      10.8256     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0510      2.00000
      2      -2.5574      2.00000
      3      -2.1594      2.00000
      4      -0.8886      2.00000
      5       2.2724      2.00000
      6       3.1528      2.00000
      7       3.4850      2.00000
      8       3.7940      2.00000
      9       4.6594      2.00000
     10       5.1805      2.00000
     11       8.0984     -0.00000
     12       9.3036     -0.00000
     13       9.5994     -0.00000
     14      10.1240     -0.00000
     15      10.2572     -0.00000
     16      10.9507     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3365      2.00000
      2      -3.3365      2.00000
      3      -1.5149      2.00000
      4      -1.5149      2.00000
      5       2.7434      2.00000
      6       2.7434      2.00000
      7       3.6792      2.00000
      8       3.6792      2.00000
      9       4.3930      2.00000
     10       4.3930      2.00000
     11       9.0959     -0.00000
     12       9.0959     -0.00000
     13       9.5847     -0.00000
     14       9.5847     -0.00000
     15      10.8119     -0.00000
     16      10.8119     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3115      2.00000
      2      -3.4041      2.00000
      3      -0.7077      2.00000
      4       0.2978      2.00000
      5       2.3931      2.00000
      6       3.7252      2.00000
      7       3.7419      2.00000
      8       5.3873      2.00000
      9       5.4084      2.00000
     10       6.3108      2.03103
     11       8.4798     -0.00000
     12       8.5982     -0.00000
     13       9.1532     -0.00000
     14       9.4412     -0.00000
     15      10.0953     -0.00000
     16      10.4626     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1936      2.00000
      2      -3.2886      2.00000
      3      -0.9509      2.00000
      4       0.1777      2.00000
      5       2.4166      2.00000
      6       3.2029      2.00000
      7       4.3534      2.00000
      8       4.6204      2.00000
      9       6.0472      2.00011
     10       6.3081      2.02997
     11       8.0344     -0.00000
     12       8.6543     -0.00000
     13       8.9197     -0.00000
     14       9.5987     -0.00000
     15       9.9479     -0.00000
     16      10.8686     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8432      2.00000
      2      -2.9467      2.00000
      3      -1.6558      2.00000
      4      -0.1976      2.00000
      5       2.4740      2.00000
      6       3.1501      2.00000
      7       4.1396      2.00000
      8       5.0538      2.00000
      9       5.3982      2.00000
     10       6.4101      2.07017
     11       7.2577     -0.00023
     12       8.4927     -0.00000
     13       9.0555     -0.00000
     14       9.4396     -0.00000
     15       9.9647     -0.00000
     16      10.9429     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2710      2.00000
      2      -2.5958      2.00000
      3      -2.3855      2.00000
      4      -0.8717      2.00000
      5       2.7485      2.00000
      6       3.5551      2.00000
      7       4.1093      2.00000
      8       4.6857      2.00000
      9       5.1939      2.00000
     10       5.7187      2.00000
     11       6.9540     -0.06016
     12       8.4437     -0.00000
     13       8.9058     -0.00000
     14       9.3993     -0.00000
     15       9.9555     -0.00000
     16      10.5818     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5018      2.00000
      2      -3.5018      2.00000
      3      -1.6688      2.00000
      4      -1.6688      2.00000
      5       3.3499      2.00000
      6       3.3499      2.00000
      7       4.3222      2.00000
      8       4.3222      2.00000
      9       5.1721      2.00000
     10       5.1721      2.00000
     11       7.4590     -0.00000
     12       7.4590     -0.00000
     13       9.6799     -0.00000
     14       9.6799     -0.00000
     15       9.8160     -0.00000
     16       9.8160     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0329      2.00000
      2      -4.2165      2.00000
      3      -0.0539      2.00000
      4       0.4227      2.00000
      5       3.5905      2.00000
      6       3.9741      2.00000
      7       3.9883      2.00000
      8       4.3632      2.00000
      9       4.6929      2.00000
     10       5.9080      2.00000
     11       7.7414     -0.00000
     12       8.6048     -0.00000
     13       9.5006     -0.00000
     14       9.8939     -0.00000
     15      10.2817     -0.00000
     16      10.4616     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9145      2.00000
      2      -4.0989      2.00000
      3      -0.4074      2.00000
      4       0.1523      2.00000
      5       3.5542      2.00000
      6       3.7861      2.00000
      7       4.3341      2.00000
      8       4.4726      2.00000
      9       4.9230      2.00000
     10       6.0406      2.00009
     11       7.5616     -0.00000
     12       8.8521     -0.00000
     13       9.2385     -0.00000
     14       9.4777     -0.00000
     15      10.1259     -0.00000
     16      10.2381     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5618      2.00000
      2      -3.7492      2.00000
      3      -1.2590      2.00000
      4      -0.5726      2.00000
      5       3.6710      2.00000
      6       3.9651      2.00000
      7       4.7252      2.00000
      8       4.8069      2.00000
      9       5.3814      2.00000
     10       6.3583      2.05217
     11       6.9623     -0.05660
     12       8.1159     -0.00000
     13       8.4229     -0.00000
     14       8.7683     -0.00000
     15       9.4782     -0.00000
     16       9.8164     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9844      2.00000
      2      -3.1793      2.00000
      3      -2.2600      2.00000
      4      -1.5022      2.00000
      5       4.1174      2.00000
      6       4.4410      2.00000
      7       5.1680      2.00000
      8       5.2443      2.00000
      9       5.7064      2.00000
     10       5.9949      2.00002
     11       7.0423     -0.02276
     12       7.1489     -0.00331
     13       7.6067     -0.00000
     14       7.9983     -0.00000
     15       8.5991     -0.00000
     16       8.7824     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2041      2.00000
      2      -3.2041      2.00000
      3      -2.4090      2.00000
      4      -2.4090      2.00000
      5       4.7823      2.00000
      6       4.7823      2.00000
      7       5.1187      2.00000
      8       5.1187      2.00000
      9       5.8143      2.00000
     10       5.8143      2.00000
     11       7.0108     -0.03472
     12       7.0108     -0.03472
     13       7.6153     -0.00000
     14       7.6153     -0.00000
     15       8.0851     -0.00000
     16       8.0851     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8997      2.00000
      2      -4.1857      2.00000
      3      -0.6207      2.00000
      4       0.4212      2.00000
      5       3.5991      2.00000
      6       4.1311      2.00000
      7       4.2780      2.00000
      8       4.7342      2.00000
      9       4.7822      2.00000
     10       5.8031      2.00000
     11       7.0756     -0.01349
     12       8.7578     -0.00000
     13       9.4294     -0.00000
     14       9.6375     -0.00000
     15       9.9678     -0.00000
     16      10.4599     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7825      2.00000
      2      -4.0684      2.00000
      3      -0.8014      2.00000
      4       0.1364      2.00000
      5       3.3539      2.00000
      6       3.7442      2.00000
      7       4.2398      2.00000
      8       5.1629      2.00000
      9       5.3589      2.00000
     10       5.9553      2.00001
     11       7.0001     -0.03937
     12       8.0192     -0.00000
     13       9.3210     -0.00000
     14       9.5998     -0.00000
     15      10.2029     -0.00000
     16      10.2687     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4345      2.00000
      2      -3.7200      2.00000
      3      -1.3782      2.00000
      4      -0.5889      2.00000
      5       3.0009      2.00000
      6       4.0898      2.00000
      7       4.1941      2.00000
      8       5.6282      2.00000
      9       5.8194      2.00000
     10       6.2383      2.01010
     11       6.6682      0.97502
     12       7.2631     -0.00020
     13       8.4848     -0.00000
     14       9.0192     -0.00000
     15       9.6214     -0.00000
     16      10.6068     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8679      2.00000
      2      -3.1527      2.00000
      3      -2.2302      2.00000
      4      -1.4982      2.00000
      5       3.2185      2.00000
      6       4.5023      2.00000
      7       4.5893      2.00000
      8       5.0006      2.00000
      9       5.8453      2.00000
     10       6.1397      2.00128
     11       6.8084      0.06947
     12       7.3978     -0.00000
     13       8.0585     -0.00000
     14       8.3288     -0.00000
     15       8.7566     -0.00000
     16       9.7946     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1122      2.00000
      2      -3.1122      2.00000
      3      -2.3908      2.00000
      4      -2.3908      2.00000
      5       3.8656      2.00000
      6       3.8656      2.00000
      7       5.1377      2.00000
      8       5.1377      2.00000
      9       5.5509      2.00000
     10       5.5509      2.00000
     11       7.3894     -0.00000
     12       7.3894     -0.00000
     13       8.0354     -0.00000
     14       8.0354     -0.00000
     15       8.8025     -0.00000
     16       8.8025     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5873      2.00000
      2      -3.9930      2.00000
      3      -1.4743      2.00000
      4      -0.1833      2.00000
      5       3.8584      2.00000
      6       4.4986      2.00000
      7       4.8609      2.00000
      8       4.9642      2.00000
      9       5.4574      2.00000
     10       5.8897      2.00000
     11       6.4281      2.07042
     12       8.1589     -0.00000
     13       8.3120     -0.00000
     14       9.4724     -0.00000
     15       9.6251     -0.00000
     16      10.0691     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4736      2.00000
      2      -3.8779      2.00000
      3      -1.5102      2.00000
      4      -0.3131      2.00000
      5       3.3906      2.00000
      6       3.7062      2.00000
      7       4.4453      2.00000
      8       5.7167      2.00000
      9       6.0262      2.00006
     10       6.1934      2.00425
     11       6.3986      2.06780
     12       7.1713     -0.00202
     13       8.4238     -0.00000
     14       9.6673     -0.00000
     15       9.7803     -0.00000
     16      10.5583     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1381      2.00000
      2      -3.5375      2.00000
      3      -1.7092      2.00000
      4      -0.7582      2.00000
      5       2.5449      2.00000
      6       3.3423      2.00000
      7       4.5046      2.00000
      8       5.0482      2.00000
      9       5.9136      2.00000
     10       6.2939      2.02470
     11       6.5095      1.96892
     12       7.6796     -0.00000
     13       8.4390     -0.00000
     14       9.1664     -0.00000
     15      10.3476     -0.00000
     16      10.9728     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6021      2.00000
      2      -2.9892      2.00000
      3      -2.2131      2.00000
      4      -1.4772      2.00000
      5       2.3508      2.00000
      6       3.4618      2.00000
      7       3.7377      2.00000
      8       4.9958      2.00000
      9       5.1760      2.00000
     10       6.1230      2.00086
     11       6.8009      0.09591
     12       8.1357     -0.00000
     13       8.6875     -0.00000
     14       9.4517     -0.00000
     15       9.6924     -0.00000
     16      11.2195     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9183      2.00000
      2      -2.9183      2.00000
      3      -2.2735      2.00000
      4      -2.2735      2.00000
      5       2.7958      2.00000
      6       2.7958      2.00000
      7       4.1408      2.00000
      8       4.1408      2.00000
      9       5.6428      2.00000
     10       5.6428      2.00000
     11       7.4884     -0.00000
     12       7.4884     -0.00000
     13       9.1703     -0.00000
     14       9.1703     -0.00000
     15      10.4470     -0.00000
     16      10.4470     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1520      2.00000
      2      -3.7154      2.00000
      3      -2.2288      2.00000
      4      -0.9611      2.00000
      5       4.2649      2.00000
      6       5.0155      2.00000
      7       5.2824      2.00000
      8       5.3163      2.00000
      9       5.7844      2.00000
     10       6.0476      2.00011
     11       6.6503      1.12651
     12       7.1890     -0.00134
     13       7.3831     -0.00000
     14       8.6427     -0.00000
     15       8.7427     -0.00000
     16       9.6300     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0447      2.00000
      2      -3.6037      2.00000
      3      -2.1967      2.00000
      4      -0.9741      2.00000
      5       3.7469      2.00000
      6       3.8382      2.00000
      7       4.8798      2.00000
      8       5.3771      2.00000
      9       5.7678      2.00000
     10       6.0845      2.00032
     11       6.7177      0.57247
     12       7.3253     -0.00003
     13       8.0734     -0.00000
     14       8.8766     -0.00000
     15       9.5013     -0.00000
     16      10.2481     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7330      2.00000
      2      -3.2759      2.00000
      3      -2.1605      2.00000
      4      -1.0979      2.00000
      5       2.5664      2.00000
      6       3.0107      2.00000
      7       4.0444      2.00000
      8       5.0495      2.00000
      9       5.2106      2.00000
     10       5.9831      2.00002
     11       6.4928      2.00865
     12       8.5063     -0.00000
     13       9.1355     -0.00000
     14       9.6132     -0.00000
     15      10.4918     -0.00000
     16      10.8065     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2562      2.00000
      2      -2.7606      2.00000
      3      -2.2929      2.00000
      4      -1.4935      2.00000
      5       1.9653      2.00000
      6       2.6661      2.00000
      7       2.9771      2.00000
      8       4.0734      2.00000
      9       5.4120      2.00000
     10       5.9887      2.00002
     11       6.9492     -0.06207
     12       8.3027     -0.00000
     13       9.5206     -0.00000
     14      10.2783     -0.00000
     15      10.9169     -0.00000
     16      11.5718     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7141      2.00000
      2      -2.7141      2.00000
      3      -2.1141      2.00000
      4      -2.1141      2.00000
      5       2.0974      2.00000
      6       2.0974      2.00000
      7       3.2036      2.00000
      8       3.2036      2.00000
      9       5.7867      2.00000
     10       5.7867      2.00000
     11       7.6024     -0.00000
     12       7.6024     -0.00000
     13       9.8306     -0.00000
     14       9.8306     -0.00000
     15      11.7019     -0.00000
     16      11.7019     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9751      2.00000
      2      -3.4487      2.00000
      3      -2.4876      2.00000
      4      -1.4724      2.00000
      5       4.2117      2.00000
      6       5.1990      2.00000
      7       5.5984      2.00000
      8       5.6126      2.00000
      9       6.1189      2.00077
     10       6.3762      2.06003
     11       6.6047      1.48756
     12       7.0574     -0.01812
     13       7.3941     -0.00000
     14       7.8575     -0.00000
     15       8.0424     -0.00000
     16       9.0754     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8705      2.00000
      2      -3.3418      2.00000
      3      -2.4387      2.00000
      4      -1.4420      2.00000
      5       3.7800      2.00000
      6       4.2370      2.00000
      7       4.6746      2.00000
      8       5.2069      2.00000
      9       5.8478      2.00000
     10       6.2465      2.01167
     11       6.5543      1.79732
     12       7.8204     -0.00000
     13       7.9711     -0.00000
     14       8.6720     -0.00000
     15       9.2670     -0.00000
     16       9.5663     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5697      2.00000
      2      -3.0321      2.00000
      3      -2.3397      2.00000
      4      -1.4146      2.00000
      5       2.6355      2.00000
      6       3.0839      2.00000
      7       3.7673      2.00000
      8       4.6223      2.00000
      9       4.9002      2.00000
     10       6.1744      2.00283
     11       6.7950      0.11882
     12       8.4836     -0.00000
     13       9.5200     -0.00000
     14       9.7067     -0.00000
     15      10.5947     -0.00000
     16      10.8279     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1222      2.00000
      2      -2.5731      2.00000
      3      -2.3344      2.00000
      4      -1.5684      2.00000
      5       1.9324      2.00000
      6       2.3984      2.00000
      7       2.7533      2.00000
      8       3.4807      2.00000
      9       5.2897      2.00000
     10       6.0843      2.00032
     11       7.2329     -0.00045
     12       8.2586     -0.00000
     13       9.9779     -0.00000
     14      10.8226     -0.00000
     15      10.9405     -0.00000
     16      11.6852     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6540      2.00000
      2      -2.6540      2.00000
      3      -1.9942      2.00000
      4      -1.9942      2.00000
      5       1.9233      2.00000
      6       1.9233      2.00000
      7       2.7313      2.00000
      8       2.7313      2.00000
      9       5.7509      2.00000
     10       5.7509      2.00000
     11       7.7666     -0.00000
     12       7.7666     -0.00000
     13      10.3229     -0.00000
     14      10.3229     -0.00000
     15      11.5700     -0.00000
     16      11.5700     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3461      2.00000
      2      -3.4349      2.00000
      3      -2.0708      2.00000
      4      -1.2716      2.00000
      5       3.8580      2.00000
      6       4.7715      2.00000
      7       5.2026      2.00000
      8       5.6040      2.00000
      9       6.2770      2.01924
     10       6.6676      0.97995
     11       7.0450     -0.02188
     12       7.3173     -0.00004
     13       7.5358     -0.00000
     14       8.2136     -0.00000
     15       8.3367     -0.00000
     16       8.8951     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2354      2.00000
      2      -3.3279      2.00000
      3      -2.0442      2.00000
      4      -1.2680      2.00000
      5       3.4360      2.00000
      6       4.0422      2.00000
      7       4.5099      2.00000
      8       5.5734      2.00000
      9       6.1269      2.00094
     10       6.6232      1.34709
     11       6.7240      0.52612
     12       7.3820     -0.00000
     13       8.1998     -0.00000
     14       8.4405     -0.00000
     15       9.3047     -0.00000
     16       9.8620     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9116      2.00000
      2      -3.0175      2.00000
      3      -2.0371      2.00000
      4      -1.3237      2.00000
      5       2.4678      2.00000
      6       3.1760      2.00000
      7       4.1818      2.00000
      8       4.4396      2.00000
      9       4.9897      2.00000
     10       6.5869      1.61032
     11       7.0752     -0.01357
     12       8.0675     -0.00000
     13       8.8018     -0.00000
     14       9.9886     -0.00000
     15      10.1333     -0.00000
     16      11.1369     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4045      2.00000
      2      -2.5441      2.00000
      3      -2.2609      2.00000
      4      -1.5611      2.00000
      5       2.0646      2.00000
      6       2.6094      2.00000
      7       3.0777      2.00000
      8       3.7048      2.00000
      9       4.9972      2.00000
     10       6.2029      2.00515
     11       7.4942     -0.00000
     12       8.0889     -0.00000
     13       9.8050     -0.00000
     14      10.5020     -0.00000
     15      11.1249     -0.00000
     16      11.2734     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7931      2.00000
      2      -2.7931      2.00000
      3      -2.0039      2.00000
      4      -2.0039      2.00000
      5       2.2738      2.00000
      6       2.2738      2.00000
      7       2.9007      2.00000
      8       2.9007      2.00000
      9       5.5982      2.00000
     10       5.5982      2.00000
     11       7.8766     -0.00000
     12       7.8766     -0.00000
     13      10.5552     -0.00000
     14      10.5552     -0.00000
     15      11.0524     -0.00000
     16      11.0524     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7351      2.00000
      2      -3.7732      2.00000
      3      -1.2469      2.00000
      4      -0.5983      2.00000
      5       3.5990      2.00000
      6       4.3220      2.00000
      7       4.5181      2.00000
      8       5.2069      2.00000
      9       5.6839      2.00000
     10       6.5773      1.67048
     11       7.5241     -0.00000
     12       8.0836     -0.00000
     13       8.5025     -0.00000
     14       8.6709     -0.00000
     15       9.2378     -0.00000
     16       9.3390     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6196      2.00000
      2      -3.6609      2.00000
      3      -1.2946      2.00000
      4      -0.6905      2.00000
      5       3.2188      2.00000
      6       3.8322      2.00000
      7       4.1342      2.00000
      8       5.4592      2.00000
      9       6.3294      2.03893
     10       6.6637      1.01309
     11       7.3312     -0.00003
     12       7.4636     -0.00000
     13       8.1073     -0.00000
     14       8.5846     -0.00000
     15       9.7683     -0.00000
     16      10.2764     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2778      2.00000
      2      -3.3309      2.00000
      3      -1.5677      2.00000
      4      -0.9890      2.00000
      5       2.6473      2.00000
      6       3.1923      2.00000
      7       4.1769      2.00000
      8       5.1284      2.00000
      9       5.6828      2.00000
     10       6.5961      1.54826
     11       6.9877     -0.04500
     12       7.9679     -0.00000
     13       8.2099     -0.00000
     14       8.8801     -0.00000
     15      10.6138     -0.00000
     16      10.8513     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7262      2.00000
      2      -2.8090      2.00000
      3      -2.2090      2.00000
      4      -1.4885      2.00000
      5       2.5803      2.00000
      6       3.0936      2.00000
      7       3.9534      2.00000
      8       4.4479      2.00000
      9       4.9206      2.00000
     10       6.2172      2.00682
     11       7.2351     -0.00042
     12       8.1484     -0.00000
     13       8.5492     -0.00000
     14       9.8775     -0.00000
     15      10.0759     -0.00000
     16      11.1618     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0060      2.00000
      2      -3.0060      2.00000
      3      -2.1479      2.00000
      4      -2.1479      2.00000
      5       3.0274      2.00000
      6       3.0274      2.00000
      7       3.6745      2.00000
      8       3.6745      2.00000
      9       5.4723      2.00000
     10       5.4723      2.00000
     11       7.7737     -0.00000
     12       7.7737     -0.00000
     13       9.2646     -0.00000
     14       9.2646     -0.00000
     15      10.7867     -0.00000
     16      10.7867     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9760      2.00000
      2      -4.0714      2.00000
      3      -0.3876      2.00000
      4       0.0464      2.00000
      5       3.5003      2.00000
      6       4.0407      2.00000
      7       4.0635      2.00000
      8       4.8594      2.00000
      9       4.8794      2.00000
     10       6.1904      2.00399
     11       8.1113     -0.00000
     12       8.3500     -0.00000
     13       9.2448     -0.00000
     14       9.5220     -0.00000
     15       9.5903     -0.00000
     16      10.1602     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8580      2.00000
      2      -3.9554      2.00000
      3      -0.6074      2.00000
      4      -0.1676      2.00000
      5       3.3422      2.00000
      6       3.8967      2.00000
      7       3.9738      2.00000
      8       4.6093      2.00000
      9       5.8196      2.00000
     10       6.3296      2.03903
     11       7.7459     -0.00000
     12       8.3802     -0.00000
     13       8.3941     -0.00000
     14       9.3634     -0.00000
     15       9.8741     -0.00000
     16      10.3318     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5073      2.00000
      2      -3.6115      2.00000
      3      -1.3061      2.00000
      4      -0.7051      2.00000
      5       3.1742      2.00000
      6       3.7337      2.00000
      7       4.1940      2.00000
      8       5.1215      2.00000
      9       5.9623      2.00001
     10       6.5329      1.89149
     11       7.3506     -0.00001
     12       7.4799     -0.00000
     13       7.9755     -0.00000
     14       8.8576     -0.00000
     15       9.5766     -0.00000
     16      10.8164     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9343      2.00000
      2      -3.0554      2.00000
      3      -2.2436      2.00000
      4      -1.4809      2.00000
      5       3.3913      2.00000
      6       4.0805      2.00000
      7       4.7123      2.00000
      8       5.0098      2.00000
      9       5.3879      2.00000
     10       6.2230      2.00762
     11       6.7731      0.21825
     12       7.6746     -0.00000
     13       7.9929     -0.00000
     14       8.4829     -0.00000
     15       8.7594     -0.00000
     16      10.2315     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1642      2.00000
      2      -3.1642      2.00000
      3      -2.3153      2.00000
      4      -2.3153      2.00000
      5       4.0227      2.00000
      6       4.0227      2.00000
      7       4.7700      2.00000
      8       4.7700      2.00000
      9       5.4931      2.00000
     10       5.4931      2.00000
     11       7.2246     -0.00056
     12       7.2246     -0.00056
     13       8.1359     -0.00000
     14       8.1359     -0.00000
     15       9.2786     -0.00000
     16       9.2786     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.738 -67.253   0.030  -0.004  -0.000   0.048  -0.007  -0.000
-67.253 116.241  -0.049   0.007   0.000  -0.079   0.012   0.000
  0.030  -0.049   9.179   0.001  -0.000  14.618   0.001  -0.000
 -0.004   0.007   0.001   9.181  -0.000   0.001  14.621  -0.000
 -0.000   0.000  -0.000  -0.000   9.180  -0.000  -0.000  14.619
  0.048  -0.079  14.618   0.001  -0.000  23.288   0.002  -0.000
 -0.007   0.012   0.001  14.621  -0.000   0.002  23.293  -0.000
 -0.000   0.000  -0.000  -0.000  14.619  -0.000  -0.000  23.291
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.006
  0.001  -0.003  -0.001   0.004   0.000  -0.001   0.006   0.000
  0.001  -0.003  -0.002  -0.000   0.000  -0.004  -0.001   0.000
 -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001  -0.001  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.973   0.006  -0.107   0.009   0.000   0.018  -0.001   0.000   0.000  -0.000  -0.005   0.000   0.002
  0.006   0.006   0.047  -0.006   0.000  -0.011   0.001   0.000   0.000   0.001   0.001   0.000   0.000
 -0.107   0.047   2.641   0.001   0.000  -0.656  -0.014   0.000   0.000   0.015  -0.047   0.000  -0.012
  0.009  -0.006   0.001   2.424   0.000  -0.014  -0.599   0.000   0.000   0.036  -0.043   0.000   0.001
  0.000   0.000   0.000   0.000   2.654  -0.000   0.000  -0.674   0.112   0.000   0.000   0.015   0.000
  0.018  -0.011  -0.656  -0.014   0.000   0.193   0.007  -0.000   0.000  -0.004   0.011   0.000   0.003
 -0.001   0.001  -0.014  -0.599   0.000   0.007   0.176   0.000   0.000  -0.009   0.010   0.000   0.000
  0.000   0.000   0.000   0.000  -0.674   0.000   0.000   0.201  -0.027   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.112   0.000   0.000  -0.027   0.019   0.000  -0.000   0.001   0.000
 -0.000   0.001   0.015   0.036   0.000  -0.004  -0.009   0.000   0.000   0.007   0.000   0.000   0.000
 -0.005   0.001  -0.047  -0.043   0.000   0.011   0.010   0.000   0.000   0.000   0.019   0.000  -0.001
  0.000  -0.000   0.000   0.000   0.015   0.000   0.000  -0.003   0.001   0.000   0.000   0.006   0.000
  0.002   0.000  -0.012   0.001   0.000   0.003   0.000   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1109: real time    0.1109
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.68908    -7.68908    -7.68908
  Ewald    -208.38894  -220.91525  -218.31311     0.00000    -0.90353     0.00000
  Hartree    10.78866     6.17310     7.71800    -0.00000    -0.66097    -0.00000
  E(xc)     -79.92054   -79.95152   -79.61908     0.00000    -0.07392     0.00000
  Local    -110.15078   -94.56979   -98.19076     0.00000     1.14471     0.00000
  n-local   331.43992   331.76504   329.34145    -0.11423     0.58278    -0.60911
  augment   -68.76170   -68.99601   -68.61499    -0.00000    -0.10889     0.00000
  Kinetic   132.50086   133.96055   135.31129     0.71439     0.02216    -0.02171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18159    -0.22295    -0.05628     0.00000     0.00234     0.00000
  in kB      -2.34590    -2.88021    -0.72701     0.00000     0.03026     0.00000
  external pressure =       -1.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.02
      direct lattice vectors                 reciprocal lattice vectors
     4.312020910  0.000000000  0.000000000     0.231909822  0.000000000  0.000000000
     0.000000000  4.505074915 -0.753036575     0.000000000  0.220537125 -0.008583554
     0.000000000  0.246874995  6.342955642     0.000000000  0.026182198  0.156636169

  length of vectors
     4.312020910  4.567577484  6.347758151     0.231909822  0.220704103  0.158809310


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.294E-13 0.716E+01 -.883E+01   -.311E-15 -.114E+02 0.939E+01   -.139E-16 0.438E+01 -.447E+00   -.318E-14 -.312E-02 0.176E-02
   -.231E-13 -.907E+01 -.115E+02   0.175E-14 0.127E+02 0.132E+02   0.000E+00 -.377E+01 -.184E+01   0.315E-14 0.377E-02 0.299E-03
   -.370E-13 0.907E+01 0.115E+02   -.421E-15 -.127E+02 -.132E+02   0.000E+00 0.377E+01 0.184E+01   -.304E-14 -.377E-02 -.299E-03
   -.176E-13 -.716E+01 0.883E+01   -.115E-14 0.114E+02 -.939E+01   0.139E-16 -.438E+01 0.447E+00   0.336E-14 0.312E-02 -.176E-02
 -----------------------------------------------------------------------------------------------
   -.107E-12 0.391E-06 0.177E-04   -.141E-15 -.178E-14 0.000E+00   0.000E+00 -.888E-15 0.111E-15   0.292E-15 0.390E-08 0.140E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23402      3.42946      3.83998         0.000000      0.139491      0.115593
      1.07801      0.92315      4.82999         0.000000     -0.094029     -0.134599
      3.23402      3.82880      0.75993         0.000000      0.094029      0.134599
      1.07801      1.32249      1.74994         0.000000     -0.139491     -0.115593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.20086626 eV

  energy  without entropy=      -16.19980999  energy(sigma->0) =      -16.20051417
 
 d Force = 0.5687577E-02[ 0.254E-02, 0.884E-02]  d Energy = 0.6811831E-02-0.112E-02
 d Force = 0.2332981E+01[ 0.206E+01, 0.261E+01]  d Ewald  = 0.3653716E+01-0.132E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0038


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0103
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.8656: real time    4.9362


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0115
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8845: real time    0.8915
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8995: real time    0.9151

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2959303E-01  (-0.1232891E+01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1837564 magnetization 

 Broyden mixing:
  rms(total) = 0.80394E-01    rms(broyden)= 0.80388E-01
  rms(prec ) = 0.14523E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -22.32269018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.84076373
  PAW double counting   =      1115.87210064     -900.23010124
  entropy T*S    EENTRO =         0.00078584
  eigenvalues    EBANDS =        35.61041399
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17127235 eV

  energy without entropy =      -16.17205819  energy(sigma->0) =      -16.17153429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0230: real time    1.0313
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0371: real time    1.0552

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.3978139E-01  (-0.5525799E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1959605 magnetization 

 Broyden mixing:
  rms(total) = 0.43366E-01    rms(broyden)= 0.43365E-01
  rms(prec ) = 0.83132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2188
  1.2188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -21.95289317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.81251506
  PAW double counting   =      1126.68016345     -911.02597365
  entropy T*S    EENTRO =         0.00021939
  eigenvalues    EBANDS =        35.16096297
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21105374 eV

  energy without entropy =      -16.21127313  energy(sigma->0) =      -16.21112687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9239: real time    0.9656
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9378: real time    0.9900

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.4982569E-02  (-0.1201356E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2017162 magnetization 

 Broyden mixing:
  rms(total) = 0.20215E-01    rms(broyden)= 0.20215E-01
  rms(prec ) = 0.34206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6344
  1.1154  2.1534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -21.68637271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78765767
  PAW double counting   =      1122.86707327     -907.20880538
  entropy T*S    EENTRO =        -0.00004217
  eigenvalues    EBANDS =        34.87075116
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20607117 eV

  energy without entropy =      -16.20602900  energy(sigma->0) =      -16.20605711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0090: real time    1.0164
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0229: real time    1.0395

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.5862634E-03  (-0.2600746E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2054552 magnetization 

 Broyden mixing:
  rms(total) = 0.83390E-02    rms(broyden)= 0.83390E-02
  rms(prec ) = 0.10569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5507
  2.3078  0.9068  1.4375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -21.54096962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77190479
  PAW double counting   =      1116.12873305     -900.47213551
  entropy T*S    EENTRO =        -0.00018368
  eigenvalues    EBANDS =        34.71199332
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20548490 eV

  energy without entropy =      -16.20530123  energy(sigma->0) =      -16.20542368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8836: real time    0.8919
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.8975: real time    0.9158

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.4751502E-05  (-0.1786816E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2056842 magnetization 

 Broyden mixing:
  rms(total) = 0.32091E-02    rms(broyden)= 0.32091E-02
  rms(prec ) = 0.37680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6539
  2.6378  1.0411  1.0411  1.8956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -21.52613450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76982887
  PAW double counting   =      1109.62422794     -893.97188188
  entropy T*S    EENTRO =        -0.00019663
  eigenvalues    EBANDS =        34.69934196
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20548966 eV

  energy without entropy =      -16.20529302  energy(sigma->0) =      -16.20542411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8658: real time    0.8671
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8705: real time    0.8801

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.3963190E-05  (-0.2615129E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2056842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78299654
  Ewald energy   TEWEN  =      -653.28080469
  -Hartree energ DENC   =       -21.52112364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76962987
  PAW double counting   =      1106.48900709     -890.83864366
  entropy T*S    EENTRO =        -0.00018680
  eigenvalues    EBANDS =        34.69610093
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20549362 eV

  energy without entropy =      -16.20530682  energy(sigma->0) =      -16.20543135


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.0652       2 -86.1259       3 -86.1259       4 -86.0652
 
 
 
 E-fermi :   6.8084     XC(G=0):  -9.5245     alpha+bet :-11.6873


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3774      2.00000
      2      -3.1139      2.00000
      3      -0.2851      2.00000
      4       0.6187      2.00000
      5       2.6088      2.00000
      6       3.6267      2.00000
      7       3.6307      2.00000
      8       4.6501      2.00000
      9       5.5301      2.00000
     10       6.1371      2.00002
     11       8.8502     -0.00000
     12       9.5112     -0.00000
     13       9.9880     -0.00000
     14      10.2982     -0.00000
     15      10.4051     -0.00000
     16      10.8017     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2592      2.00000
      2      -2.9968      2.00000
      3      -0.6767      2.00000
      4       0.6012      2.00000
      5       2.3644      2.00000
      6       3.7117      2.00000
      7       3.8003      2.00000
      8       4.6970      2.00000
      9       5.6740      2.00000
     10       5.9627      2.00000
     11       9.0491     -0.00000
     12       9.5239     -0.00000
     13       9.8678     -0.00000
     14      10.0124     -0.00000
     15      10.2220     -0.00000
     16      10.4816     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9071      2.00000
      2      -2.6490      2.00000
      3      -1.5753      2.00000
      4       0.3105      2.00000
      5       2.0871      2.00000
      6       4.0656      2.00000
      7       4.2255      2.00000
      8       4.5148      2.00000
      9       5.8096      2.00000
     10       6.0082      2.00000
     11       8.2566     -0.00000
     12       8.3259     -0.00000
     13       9.8342     -0.00000
     14       9.9111     -0.00000
     15      10.3186     -0.00000
     16      11.0093     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3299      2.00000
      2      -2.5991      2.00000
      3      -2.0816      2.00000
      4      -0.4531      2.00000
      5       2.3600      2.00000
      6       3.8033      2.00000
      7       4.6740      2.00000
      8       4.8319      2.00000
      9       6.0841      2.00000
     10       6.3360      2.00419
     11       7.1473     -0.03756
     12       7.2178     -0.01369
     13       9.0202     -0.00000
     14       9.1149     -0.00000
     15      10.6662     -0.00000
     16      11.0826     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5469      2.00000
      2      -3.5469      2.00000
      3      -1.3247      2.00000
      4      -1.3247      2.00000
      5       3.0019      2.00000
      6       3.0019      2.00000
      7       5.2663      2.00000
      8       5.2663      2.00000
      9       6.0720      2.00000
     10       6.0720      2.00000
     11       6.8688      0.51411
     12       6.8688      0.51411
     13       8.6145     -0.00000
     14       8.6145     -0.00000
     15      10.9829     -0.00000
     16      10.9829     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2735      2.00000
      2      -3.0298      2.00000
      3      -0.7118      2.00000
      4       0.6381      2.00000
      5       2.2473      2.00000
      6       3.7557      2.00000
      7       3.8792      2.00000
      8       4.9751      2.00000
      9       5.6340      2.00000
     10       6.0786      2.00000
     11       8.9575     -0.00000
     12       9.5317     -0.00000
     13       9.5477     -0.00000
     14      10.0483     -0.00000
     15      10.3615     -0.00000
     16      10.3859     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1563      2.00000
      2      -2.9135      2.00000
      3      -0.9570      2.00000
      4       0.5828      2.00000
      5       2.1802      2.00000
      6       3.1585      2.00000
      7       4.5319      2.00000
      8       4.7136      2.00000
      9       5.5943      2.00000
     10       6.4439      2.02716
     11       8.0733     -0.00000
     12       9.5646     -0.00000
     13       9.8153     -0.00000
     14       9.8683     -0.00000
     15      10.1378     -0.00000
     16      10.9023     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8078      2.00000
      2      -2.5685      2.00000
      3      -1.6519      2.00000
      4       0.2688      2.00000
      5       2.1490      2.00000
      6       2.9965      2.00000
      7       4.2073      2.00000
      8       5.1811      2.00000
      9       5.5008      2.00000
     10       6.5647      2.07090
     11       7.1417     -0.04008
     12       8.9607     -0.00000
     13       9.6015     -0.00000
     14      10.0031     -0.00000
     15      10.3821     -0.00000
     16      11.4170     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2389      2.00000
      2      -2.5708      2.00000
      3      -2.0085      2.00000
      4      -0.4360      2.00000
      5       2.4500      2.00000
      6       3.3579      2.00000
      7       3.7633      2.00000
      8       5.0763      2.00000
      9       5.2069      2.00000
     10       6.3879      2.01132
     11       7.0415     -0.06973
     12       8.8018     -0.00000
     13       8.8721     -0.00000
     14       9.8898     -0.00000
     15      10.5155     -0.00000
     16      11.1010     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4747      2.00000
      2      -3.4747      2.00000
      3      -1.2683      2.00000
      4      -1.2683      2.00000
      5       3.0538      2.00000
      6       3.0538      2.00000
      7       4.1026      2.00000
      8       4.1026      2.00000
      9       5.7912      2.00000
     10       5.7912      2.00000
     11       7.7649     -0.00000
     12       7.7649     -0.00000
     13       9.4581     -0.00000
     14       9.4581     -0.00000
     15      10.7506     -0.00000
     16      10.7506     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9693      2.00000
      2      -2.7941      2.00000
      3      -1.5912      2.00000
      4       0.3884      2.00000
      5       1.9364      2.00000
      6       4.1215      2.00000
      7       4.5185      2.00000
      8       4.7312      2.00000
      9       5.9249      2.00000
     10       6.5799      2.06858
     11       8.2974     -0.00000
     12       8.3514     -0.00000
     13       9.5235     -0.00000
     14       9.8250     -0.00000
     15      10.0230     -0.00000
     16      10.9543     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8555      2.00000
      2      -2.6804      2.00000
      3      -1.6548      2.00000
      4       0.3357      2.00000
      5       2.0363      2.00000
      6       3.0652      2.00000
      7       4.3984      2.00000
      8       5.2894      2.00000
      9       5.6993      2.00000
     10       6.7267      1.63159
     11       7.3286     -0.00146
     12       8.9307     -0.00000
     13       9.5010     -0.00000
     14       9.9238     -0.00000
     15      10.1819     -0.00000
     16      11.3255     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5193      2.00000
      2      -2.3459      2.00000
      3      -1.9369      2.00000
      4       0.0982      2.00000
      5       2.2967      2.00000
      6       2.3626      2.00000
      7       3.7626      2.00000
      8       4.8521      2.00000
      9       5.0411      2.00000
     10       6.6977      1.79647
     11       7.3933     -0.00028
     12       8.9843     -0.00000
     13       9.3837     -0.00000
     14      10.3336     -0.00000
     15      11.0080     -0.00000
     16      11.7049     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9794      2.00000
      2      -2.5349      2.00000
      3      -1.8058      2.00000
      4      -0.4193      2.00000
      5       2.2547      2.00000
      6       2.7528      2.00000
      7       3.4766      2.00000
      8       3.8128      2.00000
      9       4.5371      2.00000
     10       5.6525      2.00000
     11       8.5098     -0.00000
     12       9.0414     -0.00000
     13       9.8126     -0.00000
     14      10.5777     -0.00000
     15      10.7251     -0.00000
     16      11.4196     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2820      2.00000
      2      -3.2820      2.00000
      3      -1.1229      2.00000
      4      -1.1229      2.00000
      5       2.7600      2.00000
      6       2.7600      2.00000
      7       3.2642      2.00000
      8       3.2642      2.00000
      9       4.7881      2.00000
     10       4.7881      2.00000
     11       9.3320     -0.00000
     12       9.3320     -0.00000
     13       9.7356     -0.00000
     14       9.7356     -0.00000
     15      11.2205     -0.00000
     16      11.2205     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5058      2.00000
      2      -2.6335      2.00000
      3      -2.3236      2.00000
      4      -0.2048      2.00000
      5       2.2145      2.00000
      6       3.9785      2.00000
      7       4.6790      2.00000
      8       5.3068      2.00000
      9       6.2882      2.00146
     10       7.1782     -0.02527
     11       7.2594     -0.00645
     12       7.4465     -0.00006
     13       9.0790     -0.00000
     14       9.1285     -0.00000
     15       9.8849     -0.00000
     16      11.5528     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3987      2.00000
      2      -2.5668      2.00000
      3      -2.2533      2.00000
      4      -0.1882      2.00000
      5       2.3036      2.00000
      6       3.4080      2.00000
      7       3.9387      2.00000
      8       5.2618      2.00000
      9       5.5224      2.00000
     10       6.8630      0.55659
     11       7.2666     -0.00560
     12       8.9191     -0.00000
     13       9.0965     -0.00000
     14       9.5614     -0.00000
     15      10.2084     -0.00000
     16      11.5052     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0870      2.00000
      2      -2.4778      2.00000
      3      -2.0050      2.00000
      4      -0.2147      2.00000
      5       2.2494      2.00000
      6       2.5716      2.00000
      7       3.6173      2.00000
      8       3.9661      2.00000
      9       4.5847      2.00000
     10       5.9075      2.00000
     11       8.6435     -0.00000
     12       8.9308     -0.00000
     13       9.8757     -0.00000
     14      10.5118     -0.00000
     15      10.7854     -0.00000
     16      11.5162     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.6075      2.00000
      2      -2.6150      2.00000
      3      -1.5423      2.00000
      4      -0.4613      2.00000
      5       1.7288      2.00000
      6       2.6703      2.00000
      7       2.9386      2.00000
      8       3.3945      2.00000
      9       4.2866      2.00000
     10       4.7668      2.00000
     11       8.5452     -0.00000
     12       9.2937     -0.00000
     13      10.1531     -0.00000
     14      11.0818     -0.00000
     15      11.8004     -0.00000
     16      11.8326     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0534      2.00000
      2      -3.0534      2.00000
      3      -0.9641      2.00000
      4      -0.9641      2.00000
      5       1.9131      2.00000
      6       1.9131      2.00000
      7       3.2792      2.00000
      8       3.2792      2.00000
      9       4.1779      2.00000
     10       4.1779      2.00000
     11       8.6971     -0.00000
     12       8.6971     -0.00000
     13      11.2031     -0.00000
     14      11.2031     -0.00000
     15      11.6804     -0.00000
     16      11.6804     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1558      2.00000
      2      -3.0631      2.00000
      3      -2.2003      2.00000
      4      -0.5348      2.00000
      5       2.5595      2.00000
      6       3.4761      2.00000
      7       5.1022      2.00000
      8       6.0954      2.00001
      9       6.2706      2.00095
     10       6.3550      2.00615
     11       6.8039      1.03856
     12       8.1279     -0.00000
     13       8.5271     -0.00000
     14       8.6954     -0.00000
     15       9.8540     -0.00000
     16      11.7950     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0551      2.00000
      2      -2.9972      2.00000
      3      -2.1039      2.00000
      4      -0.4903      2.00000
      5       2.6098      2.00000
      6       3.5217      2.00000
      7       3.8146      2.00000
      8       4.6992      2.00000
      9       5.6913      2.00000
     10       6.8365      0.76536
     11       7.6347     -0.00000
     12       8.2370     -0.00000
     13       9.4391     -0.00000
     14       9.5823     -0.00000
     15      10.1338     -0.00000
     16      11.3296     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7679      2.00000
      2      -2.8439      2.00000
      3      -1.8256      2.00000
      4      -0.4186      2.00000
      5       2.4615      2.00000
      6       2.7049      2.00000
      7       3.3033      2.00000
      8       3.6744      2.00000
      9       4.5720      2.00000
     10       5.4297      2.00000
     11       9.0608     -0.00000
     12       9.6156     -0.00000
     13       9.6813     -0.00000
     14      10.0603     -0.00000
     15      10.6573     -0.00000
     16      11.7825     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3512      2.00000
      2      -2.7596      2.00000
      3      -1.3976      2.00000
      4      -0.5107      2.00000
      5       1.6633      2.00000
      6       2.1900      2.00000
      7       2.8646      2.00000
      8       3.6883      2.00000
      9       4.0680      2.00000
     10       4.3733      2.00000
     11       8.5009     -0.00000
     12       8.8668     -0.00000
     13      10.9193     -0.00000
     14      11.4672     -0.00000
     15      11.5470     -0.00000
     16      12.0525     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9436      2.00000
      2      -2.9436      2.00000
      3      -0.8959      2.00000
      4      -0.8959      2.00000
      5       1.5981      2.00000
      6       1.5981      2.00000
      7       3.1995      2.00000
      8       3.1995      2.00000
      9       4.0660      2.00000
     10       4.0660      2.00000
     11       8.3954     -0.00000
     12       8.3954     -0.00000
     13      11.4877     -0.00000
     14      11.4877     -0.00000
     15      12.2296     -0.00000
     16      12.2296     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2404      2.00000
      2      -3.4947      2.00000
      3      -0.1737      2.00000
      4       0.8407      2.00000
      5       2.7211      2.00000
      6       3.6344      2.00000
      7       3.7613      2.00000
      8       4.8335      2.00000
      9       5.2635      2.00000
     10       6.4273      2.02144
     11       8.2814     -0.00000
     12       8.8769     -0.00000
     13       9.8343     -0.00000
     14      10.3360     -0.00000
     15      10.6264     -0.00000
     16      10.8256     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1222      2.00000
      2      -3.3774      2.00000
      3      -0.5571      2.00000
      4       0.6845      2.00000
      5       2.5863      2.00000
      6       3.6834      2.00000
      7       4.0038      2.00000
      8       4.8449      2.00000
      9       5.5418      2.00000
     10       6.2057      2.00017
     11       8.3899     -0.00000
     12       9.1151     -0.00000
     13       9.6590     -0.00000
     14       9.6930     -0.00000
     15      10.4320     -0.00000
     16      10.6603     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7703      2.00000
      2      -3.0287      2.00000
      3      -1.4462      2.00000
      4       0.0972      2.00000
      5       2.5866      2.00000
      6       4.0032      2.00000
      7       4.4738      2.00000
      8       5.0131      2.00000
      9       5.6291      2.00000
     10       6.0662      2.00000
     11       8.1681     -0.00000
     12       8.5255     -0.00000
     13       8.8005     -0.00000
     14       9.1856     -0.00000
     15      10.2718     -0.00000
     16      10.7326     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1934      2.00000
      2      -2.4716      2.00000
      3      -2.4526      2.00000
      4      -0.7935      2.00000
      5       2.9843      2.00000
      6       4.3935      2.00000
      7       4.6708      2.00000
      8       5.1368      2.00000
      9       5.7178      2.00000
     10       6.4598      2.03341
     11       7.0509     -0.07087
     12       7.4926     -0.00001
     13       8.4118     -0.00000
     14       9.1845     -0.00000
     15       9.2982     -0.00000
     16      10.3570     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4112      2.00000
      2      -3.4112      2.00000
      3      -1.6942      2.00000
      4      -1.6942      2.00000
      5       3.6559      2.00000
      6       3.6559      2.00000
      7       5.2858      2.00000
      8       5.2858      2.00000
      9       6.1562      2.00004
     10       6.1562      2.00004
     11       6.8023      1.05201
     12       6.8023      1.05201
     13       8.4424     -0.00000
     14       8.4424     -0.00000
     15       9.7856     -0.00000
     16       9.7856     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1037      2.00000
      2      -3.4830      2.00000
      3      -0.7039      2.00000
      4       0.9756      2.00000
      5       2.6370      2.00000
      6       3.9232      2.00000
      7       4.0194      2.00000
      8       4.9158      2.00000
      9       5.3003      2.00000
     10       6.0172      2.00000
     11       8.0894     -0.00000
     12       8.9864     -0.00000
     13       9.4677     -0.00000
     14      10.1381     -0.00000
     15      10.4379     -0.00000
     16      10.7181     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9869      2.00000
      2      -3.3657      2.00000
      3      -0.9166      2.00000
      4       0.7598      2.00000
      5       2.6365      2.00000
      6       3.1998      2.00000
      7       4.5979      2.00000
      8       4.9653      2.00000
      9       5.6390      2.00000
     10       6.0864      2.00000
     11       7.9938     -0.00000
     12       8.1937     -0.00000
     13       9.8185     -0.00000
     14      10.0299     -0.00000
     15      10.1652     -0.00000
     16      11.0106     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6398      2.00000
      2      -3.0171      2.00000
      3      -1.5498      2.00000
      4       0.1093      2.00000
      5       2.7821      2.00000
      6       2.9534      2.00000
      7       4.6340      2.00000
      8       5.3251      2.00000
      9       5.7707      2.00000
     10       6.3663      2.00764
     11       6.9879     -0.02192
     12       8.4660     -0.00000
     13       9.0235     -0.00000
     14       9.5162     -0.00000
     15      10.2365     -0.00000
     16      11.1874     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0741      2.00000
      2      -2.4491      2.00000
      3      -2.4291      2.00000
      4      -0.7877      2.00000
      5       3.1405      2.00000
      6       3.3200      2.00000
      7       4.5171      2.00000
      8       4.9803      2.00000
      9       5.3240      2.00000
     10       6.5987      2.05895
     11       7.2668     -0.00558
     12       8.3121     -0.00000
     13       8.9903     -0.00000
     14       9.0544     -0.00000
     15       9.4072     -0.00000
     16      10.4290     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3171      2.00000
      2      -3.3171      2.00000
      3      -1.6852      2.00000
      4      -1.6852      2.00000
      5       3.7580      2.00000
      6       3.7580      2.00000
      7       4.0653      2.00000
      8       4.0653      2.00000
      9       5.9961      2.00000
     10       5.9961      2.00000
     11       8.1124     -0.00000
     12       8.1124     -0.00000
     13       8.7120     -0.00000
     14       8.7120     -0.00000
     15       9.6644     -0.00000
     16       9.6644     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7701      2.00000
      2      -3.2930      2.00000
      3      -1.6009      2.00000
      4       0.5135      2.00000
      5       2.6958      2.00000
      6       4.3221      2.00000
      7       4.5302      2.00000
      8       4.9636      2.00000
      9       5.5452      2.00000
     10       6.1411      2.00003
     11       8.0821     -0.00000
     12       8.2372     -0.00000
     13       8.2893     -0.00000
     14      10.0650     -0.00000
     15      10.1051     -0.00000
     16      11.1848     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6572      2.00000
      2      -3.1777      2.00000
      3      -1.6463      2.00000
      4       0.3919      2.00000
      5       2.8045      2.00000
      6       3.1969      2.00000
      7       4.3949      2.00000
      8       5.1111      2.00000
      9       5.9287      2.00000
     10       6.6501      1.97561
     11       7.0422     -0.06988
     12       8.1699     -0.00000
     13       8.9823     -0.00000
     14       9.8620     -0.00000
     15      10.2907     -0.00000
     16      11.4928     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3240      2.00000
      2      -2.8365      2.00000
      3      -1.8724      2.00000
      4      -0.0382      2.00000
      5       2.3797      2.00000
      6       3.1188      2.00000
      7       3.9223      2.00000
      8       4.9471      2.00000
      9       4.9678      2.00000
     10       6.8659      0.53479
     11       7.6335     -0.00000
     12       8.3085     -0.00000
     13       8.8572     -0.00000
     14       9.5533     -0.00000
     15      10.9948     -0.00000
     16      11.3151     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7916      2.00000
      2      -2.4111      2.00000
      3      -2.2740      2.00000
      4      -0.7543      2.00000
      5       2.2395      2.00000
      6       3.5160      2.00000
      7       3.7529      2.00000
      8       4.0277      2.00000
      9       4.7105      2.00000
     10       5.7942      2.00000
     11       8.6084     -0.00000
     12       8.7967     -0.00000
     13       9.1790     -0.00000
     14       9.5707     -0.00000
     15      10.3785     -0.00000
     16      11.1186     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1116      2.00000
      2      -3.1116      2.00000
      3      -1.5596      2.00000
      4      -1.5596      2.00000
      5       2.7298      2.00000
      6       2.7298      2.00000
      7       4.0802      2.00000
      8       4.0802      2.00000
      9       4.8465      2.00000
     10       4.8465      2.00000
     11       8.9494     -0.00000
     12       8.9494     -0.00000
     13       9.6373     -0.00000
     14       9.6373     -0.00000
     15      10.4003     -0.00000
     16      10.4003     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2939      2.00000
      2      -2.9958      2.00000
      3      -2.4276      2.00000
      4      -0.2886      2.00000
      5       3.1073      2.00000
      6       4.1181      2.00000
      7       4.8943      2.00000
      8       5.5782      2.00000
      9       5.9264      2.00000
     10       6.8626      0.55979
     11       7.1590     -0.03263
     12       7.2168     -0.01392
     13       8.2485     -0.00000
     14       9.1030     -0.00000
     15       9.4288     -0.00000
     16      11.5274     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1881      2.00000
      2      -2.8884      2.00000
      3      -2.3887      2.00000
      4      -0.2936      2.00000
      5       3.1554      2.00000
      6       3.5734      2.00000
      7       4.2020      2.00000
      8       4.9598      2.00000
      9       5.4125      2.00000
     10       7.0969     -0.06023
     11       7.2780     -0.00445
     12       8.1676     -0.00000
     13       8.6505     -0.00000
     14       9.0135     -0.00000
     15      10.3676     -0.00000
     16      11.3757     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8816      2.00000
      2      -2.5946      2.00000
      3      -2.3098      2.00000
      4      -0.3953      2.00000
      5       2.3839      2.00000
      6       3.2100      2.00000
      7       3.9028      2.00000
      8       4.0396      2.00000
      9       4.4715      2.00000
     10       5.9448      2.00000
     11       8.4066     -0.00000
     12       8.9403     -0.00000
     13       9.5793     -0.00000
     14       9.8739     -0.00000
     15      10.7626     -0.00000
     16      11.0204     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4151      2.00000
      2      -2.5162      2.00000
      3      -1.9886      2.00000
      4      -0.7658      2.00000
      5       1.7840      2.00000
      6       2.6651      2.00000
      7       3.3094      2.00000
      8       4.0622      2.00000
      9       4.4752      2.00000
     10       4.7353      2.00000
     11       8.6188     -0.00000
     12       9.1798     -0.00000
     13       9.5818     -0.00000
     14      10.4260     -0.00000
     15      10.9813     -0.00000
     16      11.9433     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8914      2.00000
      2      -2.8914      2.00000
      3      -1.3708      2.00000
      4      -1.3708      2.00000
      5       1.9230      2.00000
      6       1.9230      2.00000
      7       3.7448      2.00000
      8       3.7448      2.00000
      9       4.3781      2.00000
     10       4.3781      2.00000
     11       8.7334     -0.00000
     12       8.7334     -0.00000
     13      10.0408     -0.00000
     14      10.0408     -0.00000
     15      11.8186     -0.00000
     16      11.8186     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0432      2.00000
      2      -2.9381      2.00000
      3      -2.4827      2.00000
      4      -0.9209      2.00000
      5       3.0067      2.00000
      6       4.3142      2.00000
      7       5.1983      2.00000
      8       6.1486      2.00003
      9       6.2404      2.00044
     10       6.5337      2.06539
     11       6.7883      1.16935
     12       7.6434     -0.00000
     13       8.2964     -0.00000
     14       8.4016     -0.00000
     15       8.7914     -0.00000
     16      10.9594     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9421      2.00000
      2      -2.8662      2.00000
      3      -2.3936      2.00000
      4      -0.8768      2.00000
      5       3.0543      2.00000
      6       3.9277      2.00000
      7       4.2857      2.00000
      8       4.8963      2.00000
      9       5.4249      2.00000
     10       6.6279      2.02366
     11       7.6829     -0.00000
     12       8.3365     -0.00000
     13       8.5484     -0.00000
     14       9.2260     -0.00000
     15       9.8974     -0.00000
     16      10.8564     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6533      2.00000
      2      -2.7017      2.00000
      3      -2.1309      2.00000
      4      -0.8011      2.00000
      5       2.5244      2.00000
      6       3.2180      2.00000
      7       3.3840      2.00000
      8       4.1937      2.00000
      9       4.6163      2.00000
     10       5.1901      2.00000
     11       8.6930     -0.00000
     12       9.5504     -0.00000
     13       9.7939     -0.00000
     14      10.0836     -0.00000
     15      10.3913     -0.00000
     16      11.1275     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2327      2.00000
      2      -2.6191      2.00000
      3      -1.7118      2.00000
      4      -0.8700      2.00000
      5       1.7534      2.00000
      6       2.3007      2.00000
      7       3.0735      2.00000
      8       3.9531      2.00000
      9       4.1081      2.00000
     10       4.5568      2.00000
     11       8.7258     -0.00000
     12       9.4312     -0.00000
     13       9.8412     -0.00000
     14      10.7106     -0.00000
     15      11.3969     -0.00000
     16      11.8742     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8161      2.00000
      2      -2.8161      2.00000
      3      -1.2219      2.00000
      4      -1.2219      2.00000
      5       1.6938      2.00000
      6       1.6938      2.00000
      7       3.2393      2.00000
      8       3.2393      2.00000
      9       4.3508      2.00000
     10       4.3508      2.00000
     11       8.8883     -0.00000
     12       8.8883     -0.00000
     13      10.2638     -0.00000
     14      10.2638     -0.00000
     15      12.2418     -0.00000
     16      12.2418     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4565      2.00000
      2      -2.6200      2.00000
      3      -2.2292      2.00000
      4      -0.8589      2.00000
      5       2.5608      2.00000
      6       4.7053      2.00000
      7       5.0397      2.00000
      8       5.3848      2.00000
      9       6.2622      2.00077
     10       7.4125     -0.00017
     11       7.4184     -0.00014
     12       7.5369     -0.00000
     13       8.3791     -0.00000
     14       8.5392     -0.00000
     15       9.1764     -0.00000
     16      10.3020     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3480      2.00000
      2      -2.5155      2.00000
      3      -2.2081      2.00000
      4      -0.8237      2.00000
      5       2.6495      2.00000
      6       3.4501      2.00000
      7       4.9228      2.00000
      8       5.3265      2.00000
      9       5.6846      2.00000
     10       6.6848      1.85579
     11       7.0002     -0.04061
     12       8.7715     -0.00000
     13       9.0782     -0.00000
     14       9.2904     -0.00000
     15       9.7112     -0.00000
     16      10.4240     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0313      2.00000
      2      -2.2608      2.00000
      3      -2.1683      2.00000
      4      -0.7747      2.00000
      5       2.2995      2.00000
      6       2.9819      2.00000
      7       3.8349      2.00000
      8       4.2120      2.00000
      9       4.9469      2.00000
     10       5.5343      2.00000
     11       8.5047     -0.00000
     12       9.0633     -0.00000
     13       9.7660     -0.00000
     14      10.2566     -0.00000
     15      10.4818     -0.00000
     16      11.2463     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5394      2.00000
      2      -2.4568      2.00000
      3      -1.7363      2.00000
      4      -0.8696      2.00000
      5       1.8541      2.00000
      6       2.8853      2.00000
      7       3.1685      2.00000
      8       3.4873      2.00000
      9       4.1994      2.00000
     10       4.8225      2.00000
     11       9.1056     -0.00000
     12       9.6905     -0.00000
     13      10.0416     -0.00000
     14      10.3781     -0.00000
     15      10.8976     -0.00000
     16      11.7985     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9556      2.00000
      2      -2.9556      2.00000
      3      -1.2281      2.00000
      4      -1.2281      2.00000
      5       2.1028      2.00000
      6       2.1028      2.00000
      7       3.2622      2.00000
      8       3.2622      2.00000
      9       4.2519      2.00000
     10       4.2519      2.00000
     11       9.4533     -0.00000
     12       9.4533     -0.00000
     13      10.4657     -0.00000
     14      10.4657     -0.00000
     15      11.2361     -0.00000
     16      11.2361     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8978      2.00000
      2      -2.9900      2.00000
      3      -1.3183      2.00000
      4      -0.2272      2.00000
      5       2.3140      2.00000
      6       4.1764      2.00000
      7       4.4735      2.00000
      8       5.8225      2.00000
      9       5.9865      2.00000
     10       6.4678      2.03684
     11       8.5265     -0.00000
     12       8.5904     -0.00000
     13       8.8979     -0.00000
     14       9.3165     -0.00000
     15       9.3825     -0.00000
     16      10.1888     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7832      2.00000
      2      -2.8785      2.00000
      3      -1.4021      2.00000
      4      -0.2495      2.00000
      5       2.4140      2.00000
      6       3.1466      2.00000
      7       4.7150      2.00000
      8       5.6232      2.00000
      9       5.8403      2.00000
     10       7.0172     -0.05817
     11       7.3198     -0.00179
     12       8.3536     -0.00000
     13       9.2534     -0.00000
     14       9.5570     -0.00000
     15      10.0913     -0.00000
     16      10.5227     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4443      2.00000
      2      -2.5510      2.00000
      3      -1.7459      2.00000
      4      -0.3842      2.00000
      5       2.4328      2.00000
      6       2.7783      2.00000
      7       3.7653      2.00000
      8       5.1229      2.00000
      9       5.4904      2.00000
     10       6.2863      2.00139
     11       7.2606     -0.00631
     12       9.3187     -0.00000
     13       9.4867     -0.00000
     14       9.6799     -0.00000
     15      10.6138     -0.00000
     16      11.0506     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8980      2.00000
      2      -2.4044      2.00000
      3      -2.0324      2.00000
      4      -0.7720      2.00000
      5       2.4584      2.00000
      6       3.1364      2.00000
      7       3.5666      2.00000
      8       4.0172      2.00000
      9       4.6263      2.00000
     10       5.2465      2.00000
     11       8.3105     -0.00000
     12       9.7417     -0.00000
     13       9.8379     -0.00000
     14      10.3646     -0.00000
     15      10.4173     -0.00000
     16      10.8715     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1859      2.00000
      2      -3.1859      2.00000
      3      -1.3903      2.00000
      4      -1.3903      2.00000
      5       2.9924      2.00000
      6       2.9924      2.00000
      7       3.6250      2.00000
      8       3.6250      2.00000
      9       4.4307      2.00000
     10       4.4307      2.00000
     11       9.3667     -0.00000
     12       9.3667     -0.00000
     13       9.9441     -0.00000
     14       9.9441     -0.00000
     15      10.8745     -0.00000
     16      10.8745     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1699      2.00000
      2      -3.3225      2.00000
      3      -0.4658      2.00000
      4       0.4211      2.00000
      5       2.4119      2.00000
      6       3.8450      2.00000
      7       3.8482      2.00000
      8       5.4462      2.00000
      9       5.5234      2.00000
     10       6.4773      2.04105
     11       8.6101     -0.00000
     12       9.0063     -0.00000
     13       9.5684     -0.00000
     14       9.8089     -0.00000
     15      10.1355     -0.00000
     16      10.4275     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0524      2.00000
      2      -3.2070      2.00000
      3      -0.7458      2.00000
      4       0.3243      2.00000
      5       2.4455      2.00000
      6       3.2975      2.00000
      7       4.4938      2.00000
      8       4.7139      2.00000
      9       6.1951      2.00013
     10       6.4915      2.04758
     11       8.3362     -0.00000
     12       8.8087     -0.00000
     13       9.0699     -0.00000
     14       9.7759     -0.00000
     15      10.2688     -0.00000
     16      10.8138     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7029      2.00000
      2      -2.8648      2.00000
      3      -1.4961      2.00000
      4      -0.0566      2.00000
      5       2.5638      2.00000
      6       3.2580      2.00000
      7       4.1845      2.00000
      8       5.3719      2.00000
      9       5.4929      2.00000
     10       6.7983      1.08578
     11       7.2555     -0.00696
     12       8.4601     -0.00000
     13       9.1221     -0.00000
     14       9.7325     -0.00000
     15      10.3388     -0.00000
     16      10.9892     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1316      2.00000
      2      -2.4471      2.00000
      3      -2.3087      2.00000
      4      -0.7654      2.00000
      5       2.9143      2.00000
      6       3.6673      2.00000
      7       4.2545      2.00000
      8       4.7954      2.00000
      9       5.4033      2.00000
     10       6.0520      2.00000
     11       6.8687      0.51451
     12       8.6514     -0.00000
     13       8.9636     -0.00000
     14       9.5142     -0.00000
     15      10.2700     -0.00000
     16      10.6628     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3621      2.00000
      2      -3.3621      2.00000
      3      -1.5812      2.00000
      4      -1.5812      2.00000
      5       3.5341      2.00000
      6       3.5341      2.00000
      7       4.4930      2.00000
      8       4.4930      2.00000
      9       5.2777      2.00000
     10       5.2777      2.00000
     11       7.5874     -0.00000
     12       7.5874     -0.00000
     13       9.8206     -0.00000
     14       9.8206     -0.00000
     15       9.9551     -0.00000
     16       9.9551     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8398      2.00000
      2      -4.2072      2.00000
      3       0.1378      2.00000
      4       0.6478      2.00000
      5       3.7935      2.00000
      6       3.9829      2.00000
      7       4.1333      2.00000
      8       4.5258      2.00000
      9       4.6970      2.00000
     10       5.9818      2.00000
     11       7.7119     -0.00000
     12       8.9985     -0.00000
     13       9.8255     -0.00000
     14       9.9194     -0.00000
     15      10.4434     -0.00000
     16      10.8345     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7217      2.00000
      2      -4.0896      2.00000
      3      -0.2156      2.00000
      4       0.3182      2.00000
      5       3.7612      2.00000
      6       3.8817      2.00000
      7       4.4499      2.00000
      8       4.5842      2.00000
      9       5.0789      2.00000
     10       6.1129      2.00001
     11       7.5351     -0.00000
     12       9.1301     -0.00000
     13       9.4676     -0.00000
     14       9.7199     -0.00000
     15      10.2031     -0.00000
     16      10.5487     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3701      2.00000
      2      -3.7396      2.00000
      3      -1.0700      2.00000
      4      -0.4927      2.00000
      5       3.9001      2.00000
      6       4.1230      2.00000
      7       4.8405      2.00000
      8       5.0154      2.00000
      9       5.6619      2.00000
     10       6.4754      2.04020
     11       6.9654      0.02786
     12       8.2448     -0.00000
     13       8.5553     -0.00000
     14       8.9145     -0.00000
     15       9.5048     -0.00000
     16       9.9724     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7941      2.00000
      2      -3.1670      2.00000
      3      -2.0738      2.00000
      4      -1.4679      2.00000
      5       4.3651      2.00000
      6       4.6652      2.00000
      7       5.3303      2.00000
      8       5.5576      2.00000
      9       5.9626      2.00000
     10       6.3410      2.00465
     11       6.9851     -0.01674
     12       7.2392     -0.00943
     13       7.7192     -0.00000
     14       7.9559     -0.00000
     15       8.5926     -0.00000
     16       8.8604     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0142      2.00000
      2      -3.0142      2.00000
      3      -2.3938      2.00000
      4      -2.3938      2.00000
      5       5.0613      2.00000
      6       5.0613      2.00000
      7       5.3635      2.00000
      8       5.3635      2.00000
      9       6.1347      2.00002
     10       6.1347      2.00002
     11       7.0649     -0.06997
     12       7.0649     -0.06997
     13       7.6674     -0.00000
     14       7.6674     -0.00000
     15       8.0069     -0.00000
     16       8.0069     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6740      2.00000
      2      -4.1944      2.00000
      3      -0.4583      2.00000
      4       0.6181      2.00000
      5       3.8211      2.00000
      6       4.3247      2.00000
      7       4.3768      2.00000
      8       4.7264      2.00000
      9       4.9197      2.00000
     10       5.7818      2.00000
     11       7.0431     -0.07004
     12       9.1318     -0.00000
     13       9.5939     -0.00000
     14      10.0253     -0.00000
     15      10.1390     -0.00000
     16      10.7175     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5575      2.00000
      2      -4.0769      2.00000
      3      -0.6379      2.00000
      4       0.3012      2.00000
      5       3.4877      2.00000
      6       3.9415      2.00000
      7       4.3433      2.00000
      8       5.3355      2.00000
      9       5.5432      2.00000
     10       5.9334      2.00000
     11       6.9791     -0.00492
     12       8.1468     -0.00000
     13       9.6290     -0.00000
     14       9.7363     -0.00000
     15      10.3663     -0.00000
     16      10.6204     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2119      2.00000
      2      -3.7272      2.00000
      3      -1.2022      2.00000
      4      -0.4961      2.00000
      5       3.1451      2.00000
      6       4.2984      2.00000
      7       4.3575      2.00000
      8       5.8301      2.00000
      9       6.1759      2.00007
     10       6.3344      2.00406
     11       6.6095      2.04910
     12       7.3047     -0.00251
     13       8.5097     -0.00000
     14       9.1001     -0.00000
     15       9.8819     -0.00000
     16      10.7699     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6498      2.00000
      2      -3.1556      2.00000
      3      -2.0350      2.00000
      4      -1.4636      2.00000
      5       3.3959      2.00000
      6       4.7415      2.00000
      7       4.8418      2.00000
      8       5.1363      2.00000
      9       6.0964      2.00001
     10       6.4281      2.02169
     11       6.6946      1.81125
     12       7.6688     -0.00000
     13       7.9466     -0.00000
     14       8.2954     -0.00000
     15       9.0058     -0.00000
     16       9.9033     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9013      2.00000
      2      -2.9013      2.00000
      3      -2.3849      2.00000
      4      -2.3849      2.00000
      5       4.0831      2.00000
      6       4.0831      2.00000
      7       5.3345      2.00000
      8       5.3345      2.00000
      9       5.7780      2.00000
     10       5.7780      2.00000
     11       7.3869     -0.00034
     12       7.3869     -0.00034
     13       8.2056     -0.00000
     14       8.2056     -0.00000
     15       8.8668     -0.00000
     16       8.8668     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3164      2.00000
      2      -3.9881      2.00000
      3      -1.3580      2.00000
      4      -0.0828      2.00000
      5       4.1505      2.00000
      6       4.7464      2.00000
      7       4.9819      2.00000
      8       5.0316      2.00000
      9       5.5997      2.00000
     10       5.7643      2.00000
     11       6.3920      2.01215
     12       8.4032     -0.00000
     13       8.4141     -0.00000
     14       9.7371     -0.00000
     15       9.8523     -0.00000
     16      10.1508     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2042      2.00000
      2      -3.8728      2.00000
      3      -1.3872      2.00000
      4      -0.2136      2.00000
      5       3.5726      2.00000
      6       3.8611      2.00000
      7       4.6329      2.00000
      8       5.7833      2.00000
      9       5.9842      2.00000
     10       6.4309      2.02260
     11       6.5291      2.06378
     12       7.1847     -0.02299
     13       8.4484     -0.00000
     14       9.8526     -0.00000
     15       9.9920     -0.00000
     16      10.8795     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8741      2.00000
      2      -3.5309      2.00000
      3      -1.5612      2.00000
      4      -0.6714      2.00000
      5       2.6817      2.00000
      6       3.4603      2.00000
      7       4.7875      2.00000
      8       5.1561      2.00000
      9       6.0850      2.00000
     10       6.1306      2.00002
     11       6.6806      1.87346
     12       7.9774     -0.00000
     13       8.3108     -0.00000
     14       9.2459     -0.00000
     15      10.6028     -0.00000
     16      11.2605     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3493      2.00000
      2      -2.9774      2.00000
      3      -2.0214      2.00000
      4      -1.4227      2.00000
      5       2.4792      2.00000
      6       3.6133      2.00000
      7       3.8686      2.00000
      8       5.1285      2.00000
      9       5.4170      2.00000
     10       6.1607      2.00005
     11       6.7462      1.49914
     12       8.2325     -0.00000
     13       8.8295     -0.00000
     14       9.6012     -0.00000
     15       9.9499     -0.00000
     16      11.4019     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6878      2.00000
      2      -2.6878      2.00000
      3      -2.2478      2.00000
      4      -2.2478      2.00000
      5       2.9343      2.00000
      6       2.9343      2.00000
      7       4.2763      2.00000
      8       4.2763      2.00000
      9       5.7884      2.00000
     10       5.7884      2.00000
     11       7.4463     -0.00006
     12       7.4463     -0.00006
     13       9.4406     -0.00000
     14       9.4406     -0.00000
     15      10.6224     -0.00000
     16      10.6224     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8422      2.00000
      2      -3.6175      2.00000
      3      -2.1796      2.00000
      4      -0.9821      2.00000
      5       4.6033      2.00000
      6       5.3139      2.00000
      7       5.4030      2.00000
      8       5.4168      2.00000
      9       5.7161      2.00000
     10       6.2996      2.00190
     11       6.5792      2.06880
     12       7.3709     -0.00051
     13       7.3818     -0.00039
     14       8.5981     -0.00000
     15       8.9773     -0.00000
     16       9.6357     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7377      2.00000
      2      -3.5065      2.00000
      3      -2.1383      2.00000
      4      -0.9860      2.00000
      5       3.9603      2.00000
      6       4.0897      2.00000
      7       5.0780      2.00000
      8       5.4571      2.00000
      9       5.7086      2.00000
     10       6.0561      2.00000
     11       6.9117      0.24208
     12       7.6229     -0.00000
     13       7.9181     -0.00000
     14       9.0423     -0.00000
     15       9.5709     -0.00000
     16      10.4436     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4359      2.00000
      2      -3.1810      2.00000
      3      -2.0689      2.00000
      4      -1.0800      2.00000
      5       2.7642      2.00000
      6       3.1493      2.00000
      7       4.1126      2.00000
      8       5.2194      2.00000
      9       5.2920      2.00000
     10       5.9601      2.00000
     11       6.4730      2.03910
     12       8.7602     -0.00000
     13       9.1360     -0.00000
     14       9.7443     -0.00000
     15      10.7568     -0.00000
     16      11.1056     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9811      2.00000
      2      -2.6686      2.00000
      3      -2.1370      2.00000
      4      -1.4356      2.00000
      5       2.1081      2.00000
      6       2.7981      2.00000
      7       2.9893      2.00000
      8       4.1133      2.00000
      9       5.5972      2.00000
     10       5.9958      2.00000
     11       6.9375      0.12120
     12       8.3081     -0.00000
     13       9.7945     -0.00000
     14      10.5192     -0.00000
     15      11.1050     -0.00000
     16      11.8516     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4836      2.00000
      2      -2.4836      2.00000
      3      -2.0336      2.00000
      4      -2.0336      2.00000
      5       2.1981      2.00000
      6       2.1981      2.00000
      7       3.2388      2.00000
      8       3.2388      2.00000
      9       5.8929      2.00000
     10       5.8929      2.00000
     11       7.5909     -0.00000
     12       7.5909     -0.00000
     13      10.0582     -0.00000
     14      10.0582     -0.00000
     15      11.9370     -0.00000
     16      11.9370     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7199      2.00000
      2      -3.1646      2.00000
      3      -2.3981      2.00000
      4      -1.6872      2.00000
      5       4.3621      2.00000
      6       5.4606      2.00000
      7       5.8400      2.00000
      8       5.9364      2.00000
      9       6.1286      2.00002
     10       6.5249      2.06221
     11       6.9757      0.00248
     12       7.0984     -0.05963
     13       7.3486     -0.00090
     14       7.7746     -0.00000
     15       7.9992     -0.00000
     16       8.9543     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6173      2.00000
      2      -3.0615      2.00000
      3      -2.3438      2.00000
      4      -1.6400      2.00000
      5       4.0467      2.00000
      6       4.4883      2.00000
      7       4.7674      2.00000
      8       5.3196      2.00000
      9       5.7662      2.00000
     10       6.4186      2.01879
     11       6.5971      2.06013
     12       7.9774     -0.00000
     13       8.2705     -0.00000
     14       8.6182     -0.00000
     15       9.2602     -0.00000
     16       9.6371     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3231      2.00000
      2      -2.7651      2.00000
      3      -2.2265      2.00000
      4      -1.5491      2.00000
      5       2.8419      2.00000
      6       3.3513      2.00000
      7       3.8296      2.00000
      8       4.4895      2.00000
      9       4.9223      2.00000
     10       6.3570      2.00639
     11       6.8181      0.91821
     12       8.4891     -0.00000
     13       9.8391     -0.00000
     14       9.8513     -0.00000
     15      10.7709     -0.00000
     16      11.0692     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8892      2.00000
      2      -2.3273      2.00000
      3      -2.1979      2.00000
      4      -1.5728      2.00000
      5       2.0924      2.00000
      6       2.5881      2.00000
      7       2.7600      2.00000
      8       3.3612      2.00000
      9       5.3258      2.00000
     10       6.1911      2.00011
     11       7.2720     -0.00503
     12       8.2642     -0.00000
     13      10.2479     -0.00000
     14      11.1155     -0.00000
     15      11.2088     -0.00000
     16      11.9407     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4448      2.00000
      2      -2.4448      2.00000
      3      -1.8607      2.00000
      4      -1.8607      2.00000
      5       2.0584      2.00000
      6       2.0584      2.00000
      7       2.6710      2.00000
      8       2.6710      2.00000
      9       5.8082      2.00000
     10       5.8082      2.00000
     11       7.8014     -0.00000
     12       7.8014     -0.00000
     13      10.5755     -0.00000
     14      10.5755     -0.00000
     15      11.8739     -0.00000
     16      11.8739     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1494      2.00000
      2      -3.2125      2.00000
      3      -1.7639      2.00000
      4      -1.5706      2.00000
      5       3.9475      2.00000
      6       4.9674      2.00000
      7       5.3761      2.00000
      8       5.8428      2.00000
      9       6.4285      2.02181
     10       6.9725      0.00994
     11       7.2864     -0.00373
     12       7.4752     -0.00003
     13       7.7661     -0.00000
     14       8.0510     -0.00000
     15       8.1796     -0.00000
     16       8.7533     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0396      2.00000
      2      -3.1084      2.00000
      3      -1.7390      2.00000
      4      -1.5455      2.00000
      5       3.6558      2.00000
      6       4.0912      2.00000
      7       4.6507      2.00000
      8       5.8579      2.00000
      9       6.1175      2.00001
     10       6.7357      1.57269
     11       7.0862     -0.06434
     12       7.4930     -0.00001
     13       8.0245     -0.00000
     14       8.4760     -0.00000
     15       9.4661     -0.00000
     16       9.9822     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7183      2.00000
      2      -2.8083      2.00000
      3      -1.7622      2.00000
      4      -1.5009      2.00000
      5       2.6370      2.00000
      6       3.3401      2.00000
      7       4.3440      2.00000
      8       4.5021      2.00000
      9       4.8632      2.00000
     10       6.8228      0.87906
     11       7.2426     -0.00885
     12       7.9671     -0.00000
     13       8.8770     -0.00000
     14      10.1940     -0.00000
     15      10.4314     -0.00000
     16      11.3841     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2150      2.00000
      2      -2.3595      2.00000
      3      -2.0482      2.00000
      4      -1.5577      2.00000
      5       2.2480      2.00000
      6       2.6550      2.00000
      7       3.3398      2.00000
      8       3.5135      2.00000
      9       5.0021      2.00000
     10       6.3078      2.00228
     11       7.6160     -0.00000
     12       8.0660     -0.00000
     13      10.0395     -0.00000
     14      10.8219     -0.00000
     15      11.4099     -0.00000
     16      11.5627     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6047      2.00000
      2      -2.6047      2.00000
      3      -1.8739      2.00000
      4      -1.8739      2.00000
      5       2.5377      2.00000
      6       2.5377      2.00000
      7       2.7554      2.00000
      8       2.7554      2.00000
      9       5.6340      2.00000
     10       5.6340      2.00000
     11       7.9426     -0.00000
     12       7.9426     -0.00000
     13      10.8748     -0.00000
     14      10.8748     -0.00000
     15      11.3336     -0.00000
     16      11.3336     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5609      2.00000
      2      -3.6587      2.00000
      3      -0.8926      2.00000
      4      -0.7661      2.00000
      5       3.7045      2.00000
      6       4.4775      2.00000
      7       4.6378      2.00000
      8       5.3221      2.00000
      9       5.8187      2.00000
     10       6.8842      0.40664
     11       7.8614     -0.00000
     12       7.8964     -0.00000
     13       8.7470     -0.00000
     14       8.8671     -0.00000
     15       9.1752     -0.00000
     16       9.4578     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4457      2.00000
      2      -3.5476      2.00000
      3      -0.9199      2.00000
      4      -0.8683      2.00000
      5       3.4161      2.00000
      6       3.8778      2.00000
      7       4.1753      2.00000
      8       5.6894      2.00000
      9       6.5542      2.07029
     10       7.0251     -0.06349
     11       7.4993     -0.00001
     12       7.6420     -0.00000
     13       7.9565     -0.00000
     14       8.3370     -0.00000
     15      10.0640     -0.00000
     16      10.5929     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1045      2.00000
      2      -3.2209      2.00000
      3      -1.3041      2.00000
      4      -1.0291      2.00000
      5       2.8671      2.00000
      6       3.2176      2.00000
      7       4.1889      2.00000
      8       5.4243      2.00000
      9       5.7926      2.00000
     10       6.8516      0.64366
     11       7.1472     -0.03763
     12       7.8593     -0.00000
     13       8.1912     -0.00000
     14       8.9760     -0.00000
     15      10.9014     -0.00000
     16      11.1944     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5531      2.00000
      2      -2.7042      2.00000
      3      -2.0193      2.00000
      4      -1.4319      2.00000
      5       2.8996      2.00000
      6       3.0112      2.00000
      7       4.2275      2.00000
      8       4.4643      2.00000
      9       4.9303      2.00000
     10       6.3372      2.00430
     11       7.3787     -0.00042
     12       8.1368     -0.00000
     13       8.6519     -0.00000
     14      10.1479     -0.00000
     15      10.3272     -0.00000
     16      11.4759     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8294      2.00000
      2      -2.8294      2.00000
      3      -2.0598      2.00000
      4      -2.0598      2.00000
      5       3.3178      2.00000
      6       3.3178      2.00000
      7       3.6273      2.00000
      8       3.6273      2.00000
      9       5.5204      2.00000
     10       5.5204      2.00000
     11       7.8646     -0.00000
     12       7.8646     -0.00000
     13       9.4622     -0.00000
     14       9.4622     -0.00000
     15      11.0886     -0.00000
     16      11.0886     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8007      2.00000
      2      -4.0224      2.00000
      3      -0.0373      2.00000
      4       0.0275      2.00000
      5       3.6661      2.00000
      6       4.0988      2.00000
      7       4.1864      2.00000
      8       4.9026      2.00000
      9       5.0228      2.00000
     10       6.3761      2.00917
     11       8.0825     -0.00000
     12       8.6587     -0.00000
     13       9.3853     -0.00000
     14       9.7898     -0.00000
     15       9.8452     -0.00000
     16      10.3031     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6830      2.00000
      2      -3.9068      2.00000
      3      -0.3124      2.00000
      4      -0.1522      2.00000
      5       3.5810      2.00000
      6       3.8662      2.00000
      7       4.0590      2.00000
      8       4.7759      2.00000
      9       6.0254      2.00000
     10       6.5306      2.06432
     11       7.7986     -0.00000
     12       8.4064     -0.00000
     13       8.6928     -0.00000
     14       9.3043     -0.00000
     15      10.0491     -0.00000
     16      10.7186     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3327      2.00000
      2      -3.5637      2.00000
      3      -1.0958      2.00000
      4      -0.6501      2.00000
      5       3.4718      2.00000
      6       3.7041      2.00000
      7       4.2706      2.00000
      8       5.3801      2.00000
      9       6.2585      2.00071
     10       6.8600      0.57900
     11       7.3778     -0.00043
     12       7.6597     -0.00000
     13       7.7789     -0.00000
     14       8.8071     -0.00000
     15       9.7943     -0.00000
     16      11.1157     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7598      2.00000
      2      -3.0074      2.00000
      3      -2.0625      2.00000
      4      -1.4305      2.00000
      5       3.6725      2.00000
      6       4.1436      2.00000
      7       4.8029      2.00000
      8       5.2992      2.00000
      9       5.6604      2.00000
     10       6.4411      2.02615
     11       6.8360      0.76918
     12       7.5314     -0.00000
     13       8.1673     -0.00000
     14       8.5769     -0.00000
     15       8.8378     -0.00000
     16      10.4790     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9869      2.00000
      2      -2.9869      2.00000
      3      -2.2705      2.00000
      4      -2.2705      2.00000
      5       4.3088      2.00000
      6       4.3088      2.00000
      7       4.8969      2.00000
      8       4.8969      2.00000
      9       5.6241      2.00000
     10       5.6241      2.00000
     11       7.3494     -0.00088
     12       7.3494     -0.00088
     13       8.1352     -0.00000
     14       8.1352     -0.00000
     15       9.4889     -0.00000
     16       9.4889     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.696 -67.180   0.026   0.005  -0.000   0.042   0.008  -0.000
-67.180 116.115  -0.044  -0.009   0.000  -0.070  -0.014   0.000
  0.026  -0.044   9.171   0.000  -0.000  14.606   0.000  -0.000
  0.005  -0.009   0.000   9.173   0.000   0.000  14.608   0.000
 -0.000   0.000  -0.000   0.000   9.172  -0.000   0.000  14.607
  0.042  -0.070  14.606   0.000  -0.000  23.269   0.000  -0.000
  0.008  -0.014   0.000  14.608   0.000   0.000  23.272   0.000
 -0.000   0.000  -0.000   0.000  14.607  -0.000   0.000  23.270
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.005
  0.000  -0.000   0.001   0.003   0.000   0.001   0.006   0.000
  0.001  -0.002  -0.002   0.001   0.000  -0.003   0.001   0.000
  0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000   0.001
  0.001  -0.001  -0.004   0.000  -0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.973   0.005  -0.098  -0.024  -0.000   0.018   0.005   0.000   0.000  -0.001  -0.004   0.000   0.001
  0.005   0.006   0.041   0.009   0.000  -0.010  -0.002   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.098   0.041   2.608   0.001   0.000  -0.650  -0.002   0.000   0.000   0.021  -0.043   0.000  -0.011
 -0.024   0.009   0.001   2.405   0.000  -0.003  -0.587   0.000   0.000   0.029  -0.002   0.000  -0.000
  0.000  -0.000   0.000   0.000   2.613   0.000  -0.000  -0.660   0.097   0.000   0.000   0.019   0.000
  0.018  -0.010  -0.650  -0.003   0.000   0.192   0.001  -0.000   0.000  -0.005   0.011   0.000   0.003
  0.005  -0.002  -0.002  -0.587   0.000   0.001   0.171   0.000  -0.000  -0.006   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.660   0.000   0.000   0.197  -0.023   0.000   0.000  -0.004   0.000
 -0.000   0.000   0.000   0.000   0.097   0.000   0.000  -0.023   0.020   0.000  -0.000  -0.000   0.000
 -0.001   0.000   0.021   0.029   0.000  -0.005  -0.006   0.000   0.000   0.006   0.001   0.000   0.000
 -0.004   0.000  -0.043  -0.002   0.000   0.011   0.001   0.000   0.000   0.001   0.019   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.019   0.000   0.000  -0.004  -0.000   0.000   0.000   0.006   0.000
  0.001  -0.000  -0.011  -0.000  -0.000   0.003   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1105: real time    0.1107
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.78300    -7.78300    -7.78300
  Ewald    -213.07400  -219.84244  -220.36473    -0.00000    -3.09166    -0.00000
  Hartree     8.13931     5.76286     7.61884    -0.00000    -0.79356    -0.00000
  E(xc)     -79.87787   -79.88741   -79.52357     0.00000    -0.08800     0.00000
  Local    -103.01336   -94.75005   -95.28056     0.00000     3.30453     0.00000
  n-local   331.32775   331.46519   328.48809    -0.27506     0.48862    -0.74074
  augment   -68.84971   -68.96660   -68.52329    -0.00000    -0.14812     0.00000
  Kinetic   132.85270   133.69912   134.87313     0.71675     0.34426    -0.19195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27817    -0.30232    -0.49509     0.00000     0.01607     0.00000
  in kB      -3.63752    -3.95336    -6.47408     0.00000     0.21012     0.00000
  external pressure =       -4.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      122.52
      direct lattice vectors                 reciprocal lattice vectors
     4.315691366  0.000000000  0.000000000     0.231712584  0.000000000  0.000000000
     0.000000000  4.431357295 -0.809753060     0.000000000  0.224580067 -0.005934504
     0.000000000  0.168481495  6.375863259     0.000000000  0.028522318  0.156087808

  length of vectors
     4.315691366  4.504733898  6.378088923     0.231712584  0.224658462  0.158672387


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.314E-13 0.568E+01 -.150E+01   -.643E-14 -.951E+01 0.681E+00   -.139E-16 0.399E+01 0.934E+00   0.162E-14 0.236E-02 -.142E-02
   -.210E-13 -.619E+01 -.385E+01   0.665E-14 0.929E+01 0.434E+01   0.694E-17 -.325E+01 -.607E+00   -.226E-14 -.207E-02 -.142E-02
   -.365E-13 0.619E+01 0.385E+01   -.639E-15 -.929E+01 -.434E+01   -.694E-17 0.325E+01 0.607E+00   0.179E-14 0.207E-02 0.142E-02
   -.222E-13 -.568E+01 0.150E+01   -.161E-15 0.951E+01 -.681E+00   0.139E-16 -.399E+01 -.934E+00   -.214E-14 -.236E-02 0.142E-02
 -----------------------------------------------------------------------------------------------
   -.111E-12 0.118E-06 0.169E-04   -.575E-15 -.178E-14 0.000E+00   0.000E+00 -.444E-15 0.000E+00   -.996E-15 0.148E-08 0.285E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23677      3.35008      3.91186         0.000000      0.170581      0.118221
      1.07892      0.95597      4.85960         0.000000     -0.142168     -0.125429
      3.23677      3.64387      0.70651         0.000000      0.142168      0.125429
      1.07892      1.24976      1.65425         0.000000     -0.170581     -0.118221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.20549362 eV

  energy  without entropy=      -16.20530682  energy(sigma->0) =      -16.20543135
 
 d Force = 0.1361016E-02[-0.251E-02, 0.523E-02]  d Energy = 0.4627358E-02-0.327E-02
 d Force = 0.2884773E+01[ 0.167E+01, 0.410E+01]  d Ewald  = 0.5664058E+01-0.278E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0164: real time    0.0165
     LOOP+:  cpu time    5.8617: real time    6.0033


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0134
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8404: real time    0.8456
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8551: real time    0.8707

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2206745E-02  (-0.1550754E+00)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2008618 magnetization 

 Broyden mixing:
  rms(total) = 0.32915E-01    rms(broyden)= 0.32912E-01
  rms(prec ) = 0.60798E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87740155
  Ewald energy   TEWEN  =      -656.19663928
  -Hartree energ DENC   =       -21.37317672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73766086
  PAW double counting   =      1105.81520579     -890.16529706
  entropy T*S    EENTRO =         0.00139283
  eigenvalues    EBANDS =        37.52309689
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20769640 eV

  energy without entropy =      -16.20908923  energy(sigma->0) =      -16.20816068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9911: real time    0.9936
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0056: real time    1.0185

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.3699595E-02  (-0.6999874E-02)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.1957647 magnetization 

 Broyden mixing:
  rms(total) = 0.21975E-01    rms(broyden)= 0.21975E-01
  rms(prec ) = 0.38956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2616
  1.2616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87740155
  Ewald energy   TEWEN  =      -656.19663928
  -Hartree energ DENC   =       -21.15039806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.71541713
  PAW double counting   =      1110.80959185     -895.16198754
  entropy T*S    EENTRO =         0.00123917
  eigenvalues    EBANDS =        37.27683299
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21139600 eV

  energy without entropy =      -16.21263516  energy(sigma->0) =      -16.21180905


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8966: real time    0.9011
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9106: real time    0.9257

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1658465E-02  (-0.2836354E-03)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2013391 magnetization 

 Broyden mixing:
  rms(total) = 0.64845E-02    rms(broyden)= 0.64845E-02
  rms(prec ) = 0.11929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5245
  0.9883  2.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87740155
  Ewald energy   TEWEN  =      -656.19663928
  -Hartree energ DENC   =       -20.91848359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68491857
  PAW double counting   =      1122.70846923     -907.06104305
  entropy T*S    EENTRO =         0.00111934
  eigenvalues    EBANDS =        37.01637637
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20973753 eV

  energy without entropy =      -16.21085687  energy(sigma->0) =      -16.21011064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0103
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0183: real time    1.0235
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.0456

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1475707E-03  (-0.3917230E-04)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2036194 magnetization 

 Broyden mixing:
  rms(total) = 0.39674E-02    rms(broyden)= 0.39674E-02
  rms(prec ) = 0.45908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  1.9743  1.2102  1.4045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87740155
  Ewald energy   TEWEN  =      -656.19663928
  -Hartree energ DENC   =       -20.83329462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67222263
  PAW double counting   =      1125.33064230     -909.68703689
  entropy T*S    EENTRO =         0.00106684
  eigenvalues    EBANDS =        36.92251231
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958996 eV

  energy without entropy =      -16.21065680  energy(sigma->0) =      -16.20994557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0124: real time    0.0129
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6876: real time    0.6887
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7026: real time    0.7042

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.3794271E-05  (-0.1538532E-05)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2036194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87740155
  Ewald energy   TEWEN  =      -656.19663928
  -Hartree energ DENC   =       -20.82482754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67028885
  PAW double counting   =      1123.06467799     -907.42425706
  entropy T*S    EENTRO =         0.00106547
  eigenvalues    EBANDS =        36.91530110
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958617 eV

  energy without entropy =      -16.21065163  energy(sigma->0) =      -16.20994132


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9313       2 -85.9817       3 -85.9817       4 -85.9313
 
 
 
 E-fermi :   6.9407     XC(G=0):  -9.5776     alpha+bet :-11.8291


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3142      2.00000
      2      -3.0270      2.00000
      3      -0.1335      2.00000
      4       0.8137      2.00000
      5       2.7196      2.00000
      6       3.6903      2.00000
      7       3.7101      2.00000
      8       4.7238      2.00000
      9       5.6154      2.00000
     10       6.3277      2.00013
     11       8.9910     -0.00000
     12       9.7968     -0.00000
     13      10.1183     -0.00000
     14      10.4834     -0.00000
     15      10.6622     -0.00000
     16      10.9253     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1952      2.00000
      2      -2.9089      2.00000
      3      -0.5424      2.00000
      4       0.8022      2.00000
      5       2.4413      2.00000
      6       3.7915      2.00000
      7       3.9114      2.00000
      8       4.7687      2.00000
      9       5.7851      2.00000
     10       6.1366      2.00000
     11       9.2323     -0.00000
     12       9.7509     -0.00000
     13      10.1128     -0.00000
     14      10.1422     -0.00000
     15      10.3919     -0.00000
     16      10.6308     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      2.00000
      2      -2.5573      2.00000
      3      -1.4671      2.00000
      4       0.4946      2.00000
      5       2.1478      2.00000
      6       4.1677      2.00000
      7       4.3774      2.00000
      8       4.6194      2.00000
      9       5.9405      2.00000
     10       6.1602      2.00000
     11       8.4103     -0.00000
     12       8.5179     -0.00000
     13       9.9744     -0.00000
     14      10.0822     -0.00000
     15      10.4873     -0.00000
     16      11.2535     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2586      2.00000
      2      -2.5087      2.00000
      3      -1.9829      2.00000
      4      -0.3150      2.00000
      5       2.4491      2.00000
      6       3.9114      2.00000
      7       4.7991      2.00000
      8       5.0300      2.00000
      9       6.2288      2.00001
     10       6.5457      2.01733
     11       7.2342     -0.05813
     12       7.3560     -0.01239
     13       9.0897     -0.00000
     14       9.2468     -0.00000
     15      10.8648     -0.00000
     16      11.4171     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4681      2.00000
      2      -3.4681      2.00000
      3      -1.2125      2.00000
      4      -1.2125      2.00000
      5       3.1068      2.00000
      6       3.1068      2.00000
      7       5.4416      2.00000
      8       5.4416      2.00000
      9       6.2974      2.00005
     10       6.2974      2.00005
     11       6.9261      1.12280
     12       6.9261      1.12280
     13       8.6995     -0.00000
     14       8.6995     -0.00000
     15      11.2397     -0.00000
     16      11.2397     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2073      2.00000
      2      -2.9397      2.00000
      3      -0.5674      2.00000
      4       0.8262      2.00000
      5       2.3191      2.00000
      6       3.8390      2.00000
      7       3.9687      2.00000
      8       5.0693      2.00000
      9       5.7242      2.00000
     10       6.2664      2.00002
     11       9.1357     -0.00000
     12       9.7226     -0.00000
     13       9.8240     -0.00000
     14      10.1887     -0.00000
     15      10.4972     -0.00000
     16      10.5654     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0893      2.00000
      2      -2.8223      2.00000
      3      -0.8243      2.00000
      4       0.7794      2.00000
      5       2.2454      2.00000
      6       3.2265      2.00000
      7       4.6110      2.00000
      8       4.8371      2.00000
      9       5.7428      2.00000
     10       6.5997      2.03667
     11       8.2393     -0.00000
     12       9.7901     -0.00000
     13       9.9628     -0.00000
     14      10.0745     -0.00000
     15      10.2880     -0.00000
     16      11.0326     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7382      2.00000
      2      -2.4734      2.00000
      3      -1.5414      2.00000
      4       0.4519      2.00000
      5       2.2148      2.00000
      6       3.0812      2.00000
      7       4.2864      2.00000
      8       5.3204      2.00000
      9       5.6768      2.00000
     10       6.7758      1.99218
     11       7.2243     -0.06217
     12       9.0494     -0.00000
     13       9.8999     -0.00000
     14      10.1814     -0.00000
     15      10.5502     -0.00000
     16      11.5253     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1647      2.00000
      2      -2.4777      2.00000
      3      -1.9058      2.00000
      4      -0.2937      2.00000
      5       2.5437      2.00000
      6       3.4610      2.00000
      7       3.8726      2.00000
      8       5.2283      2.00000
      9       5.3227      2.00000
     10       6.6032      2.03819
     11       7.1210     -0.02329
     12       8.9556     -0.00000
     13       9.0300     -0.00000
     14      10.1127     -0.00000
     15      10.7288     -0.00000
     16      11.3252     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3931      2.00000
      2      -3.3931      2.00000
      3      -1.1519      2.00000
      4      -1.1519      2.00000
      5       3.1625      2.00000
      6       3.1625      2.00000
      7       4.2304      2.00000
      8       4.2304      2.00000
      9       5.9162      2.00000
     10       5.9162      2.00000
     11       7.9375     -0.00000
     12       7.9375     -0.00000
     13       9.5994     -0.00000
     14       9.5994     -0.00000
     15      11.0251     -0.00000
     16      11.0251     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8935      2.00000
      2      -2.6920      2.00000
      3      -1.4733      2.00000
      4       0.5365      2.00000
      5       2.0114      2.00000
      6       4.2172      2.00000
      7       4.6283      2.00000
      8       4.8680      2.00000
      9       6.0319      2.00000
     10       6.7327      2.05756
     11       8.4454     -0.00000
     12       8.5301     -0.00000
     13       9.7608     -0.00000
     14       9.9712     -0.00000
     15      10.1725     -0.00000
     16      11.1026     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7789      2.00000
      2      -2.5771      2.00000
      3      -1.5387      2.00000
      4       0.4914      2.00000
      5       2.1132      2.00000
      6       3.1381      2.00000
      7       4.4985      2.00000
      8       5.4270      2.00000
      9       5.8490      2.00000
     10       6.8755      1.52081
     11       7.4719     -0.00112
     12       9.0267     -0.00000
     13       9.7678     -0.00000
     14      10.1065     -0.00000
     15      10.3288     -0.00000
     16      11.4758     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4402      2.00000
      2      -2.2385      2.00000
      3      -1.8276      2.00000
      4       0.2635      2.00000
      5       2.3743      2.00000
      6       2.4269      2.00000
      7       3.8342      2.00000
      8       4.9997      2.00000
      9       5.1678      2.00000
     10       6.8514      1.67857
     11       7.5226     -0.00031
     12       9.2148     -0.00000
     13       9.5552     -0.00000
     14      10.4905     -0.00000
     15      11.2127     -0.00000
     16      11.9460     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8960      2.00000
      2      -2.4358      2.00000
      3      -1.6904      2.00000
      4      -0.2683      2.00000
      5       2.3340      2.00000
      6       2.8375      2.00000
      7       3.5728      2.00000
      8       3.9015      2.00000
      9       4.6588      2.00000
     10       5.7521      2.00000
     11       8.7112     -0.00000
     12       9.3161     -0.00000
     13      10.0314     -0.00000
     14      10.7539     -0.00000
     15      10.9445     -0.00000
     16      11.5750     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1920      2.00000
      2      -3.1920      2.00000
      3      -0.9934      2.00000
      4      -0.9934      2.00000
      5       2.8677      2.00000
      6       2.8677      2.00000
      7       3.3435      2.00000
      8       3.3435      2.00000
      9       4.8822      2.00000
     10       4.8822      2.00000
     11       9.6234     -0.00000
     12       9.6234     -0.00000
     13       9.9350     -0.00000
     14       9.9350     -0.00000
     15      11.3828     -0.00000
     16      11.3828     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4110      2.00000
      2      -2.5071      2.00000
      3      -2.2424      2.00000
      4      -0.1187      2.00000
      5       2.3391      2.00000
      6       4.1065      2.00000
      7       4.7986      2.00000
      8       5.4280      2.00000
      9       6.4368      2.00212
     10       7.2683     -0.04264
     11       7.4101     -0.00446
     12       7.5905     -0.00004
     13       9.1680     -0.00000
     14       9.2973     -0.00000
     15      10.0570     -0.00000
     16      11.7562     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3033      2.00000
      2      -2.4478      2.00000
      3      -2.1610      2.00000
      4      -0.0934      2.00000
      5       2.4266      2.00000
      6       3.5015      2.00000
      7       4.0586      2.00000
      8       5.4030      2.00000
      9       5.6157      2.00000
     10       7.0150      0.41635
     11       7.3639     -0.01080
     12       9.0734     -0.00000
     13       9.2435     -0.00000
     14       9.8040     -0.00000
     15      10.3497     -0.00000
     16      11.6795     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9899      2.00000
      2      -2.3757      2.00000
      3      -1.8846      2.00000
      4      -0.0939      2.00000
      5       2.3226      2.00000
      6       2.6808      2.00000
      7       3.7167      2.00000
      8       4.0383      2.00000
      9       4.7171      2.00000
     10       5.9902      2.00000
     11       8.8185     -0.00000
     12       9.1946     -0.00000
     13      10.0963     -0.00000
     14      10.6388     -0.00000
     15      10.9754     -0.00000
     16      11.6703     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5081      2.00000
      2      -2.5154      2.00000
      3      -1.4035      2.00000
      4      -0.3144      2.00000
      5       1.7828      2.00000
      6       2.7570      2.00000
      7       3.0097      2.00000
      8       3.4563      2.00000
      9       4.4214      2.00000
     10       4.8435      2.00000
     11       8.7988     -0.00000
     12       9.5485     -0.00000
     13      10.3655     -0.00000
     14      11.1858     -0.00000
     15      11.9541     -0.00000
     16      12.0561     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9524      2.00000
      2      -2.9524      2.00000
      3      -0.8150      2.00000
      4      -0.8150      2.00000
      5       1.9730      2.00000
      6       1.9730      2.00000
      7       3.3345      2.00000
      8       3.3345      2.00000
      9       4.2914      2.00000
     10       4.2914      2.00000
     11       8.9477     -0.00000
     12       8.9477     -0.00000
     13      11.4064     -0.00000
     14      11.4064     -0.00000
     15      11.8283     -0.00000
     16      11.8283     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0357      2.00000
      2      -2.9886      2.00000
      3      -2.0788      2.00000
      4      -0.4792      2.00000
      5       2.7289      2.00000
      6       3.5684      2.00000
      7       5.2526      2.00000
      8       6.2317      2.00001
      9       6.4255      2.00164
     10       6.4866      2.00607
     11       6.8732      1.53685
     12       8.2802     -0.00000
     13       8.6605     -0.00000
     14       8.7529     -0.00000
     15      10.0347     -0.00000
     16      11.9927     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9348      2.00000
      2      -2.9226      2.00000
      3      -1.9774      2.00000
      4      -0.4271      2.00000
      5       2.7735      2.00000
      6       3.6145      2.00000
      7       3.9397      2.00000
      8       4.7891      2.00000
      9       5.8125      2.00000
     10       6.9157      1.20958
     11       7.7917     -0.00000
     12       8.3749     -0.00000
     13       9.6645     -0.00000
     14       9.7491     -0.00000
     15      10.2741     -0.00000
     16      11.5154     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6477      2.00000
      2      -2.7670      2.00000
      3      -1.6846      2.00000
      4      -0.3292      2.00000
      5       2.5612      2.00000
      6       2.8476      2.00000
      7       3.3540      2.00000
      8       3.7646      2.00000
      9       4.6935      2.00000
     10       5.4876      2.00000
     11       9.3432     -0.00000
     12       9.8059     -0.00000
     13       9.9104     -0.00000
     14      10.2242     -0.00000
     15      10.7548     -0.00000
     16      11.9480     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2337      2.00000
      2      -2.6714      2.00000
      3      -1.2394      2.00000
      4      -0.3784      2.00000
      5       1.7307      2.00000
      6       2.2374      2.00000
      7       2.9283      2.00000
      8       3.7489      2.00000
      9       4.2051      2.00000
     10       4.4585      2.00000
     11       8.7638     -0.00000
     12       9.0856     -0.00000
     13      11.0659     -0.00000
     14      11.6553     -0.00000
     15      11.7107     -0.00000
     16      12.2161     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8367      2.00000
      2      -2.8367      2.00000
      3      -0.7353      2.00000
      4      -0.7353      2.00000
      5       1.6393      2.00000
      6       1.6393      2.00000
      7       3.2314      2.00000
      8       3.2314      2.00000
      9       4.1993      2.00000
     10       4.1993      2.00000
     11       8.6320     -0.00000
     12       8.6320     -0.00000
     13      11.6113     -0.00000
     14      11.6113     -0.00000
     15      12.4532      0.00000
     16      12.4532      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1759      2.00000
      2      -3.4127      2.00000
      3      -0.0242      2.00000
      4       1.0630      2.00000
      5       2.7924      2.00000
      6       3.7220      2.00000
      7       3.8420      2.00000
      8       4.9415      2.00000
      9       5.3481      2.00000
     10       6.5779      2.02779
     11       8.4297     -0.00000
     12       9.0511     -0.00000
     13      10.0844     -0.00000
     14      10.5235     -0.00000
     15      10.8856     -0.00000
     16      10.9593     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0569      2.00000
      2      -3.2943      2.00000
      3      -0.4237      2.00000
      4       0.8944      2.00000
      5       2.6505      2.00000
      6       3.7786      2.00000
      7       4.1158      2.00000
      8       4.9354      2.00000
      9       5.6615      2.00000
     10       6.3553      2.00028
     11       8.5380     -0.00000
     12       9.3015     -0.00000
     13       9.8669     -0.00000
     14       9.9343     -0.00000
     15      10.5254     -0.00000
     16      10.8870     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7024      2.00000
      2      -2.9420      2.00000
      3      -1.3376      2.00000
      4       0.2619      2.00000
      5       2.6709      2.00000
      6       4.1213      2.00000
      7       4.6238      2.00000
      8       5.1065      2.00000
      9       5.7670      2.00000
     10       6.2315      2.00001
     11       8.3166     -0.00000
     12       8.7035     -0.00000
     13       8.9987     -0.00000
     14       9.3139     -0.00000
     15      10.4565     -0.00000
     16      10.9392     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1209      2.00000
      2      -2.3744      2.00000
      3      -2.3655      2.00000
      4      -0.6673      2.00000
      5       3.0919      2.00000
      6       4.5341      2.00000
      7       4.7856      2.00000
      8       5.3211      2.00000
      9       5.8675      2.00000
     10       6.6596      2.06315
     11       7.1493     -0.05812
     12       7.6487     -0.00001
     13       8.5137     -0.00000
     14       9.3608     -0.00000
     15       9.4344     -0.00000
     16      10.5571     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3314      2.00000
      2      -3.3314      2.00000
      3      -1.5892      2.00000
      4      -1.5892      2.00000
      5       3.7758      2.00000
      6       3.7758      2.00000
      7       5.4546      2.00000
      8       5.4546      2.00000
      9       6.3884      2.00067
     10       6.3884      2.00067
     11       6.8578      1.63931
     12       6.8578      1.63931
     13       8.5669     -0.00000
     14       8.5669     -0.00000
     15       9.9614     -0.00000
     16       9.9614     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0338      2.00000
      2      -3.4028      2.00000
      3      -0.5694      2.00000
      4       1.1958      2.00000
      5       2.7215      2.00000
      6       4.0101      2.00000
      7       4.1159      2.00000
      8       4.9996      2.00000
      9       5.3864      2.00000
     10       6.1760      2.00000
     11       8.2234     -0.00000
     12       9.1911     -0.00000
     13       9.6376     -0.00000
     14      10.3780     -0.00000
     15      10.5699     -0.00000
     16      10.9487     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9162      2.00000
      2      -3.2843      2.00000
      3      -0.7896      2.00000
      4       0.9673      2.00000
      5       2.7212      2.00000
      6       3.2740      2.00000
      7       4.6744      2.00000
      8       5.1049      2.00000
      9       5.7559      2.00000
     10       6.2417      2.00001
     11       8.1408     -0.00000
     12       8.3303     -0.00000
     13      10.0306     -0.00000
     14      10.2072     -0.00000
     15      10.3964     -0.00000
     16      11.1608     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5666      2.00000
      2      -2.9320      2.00000
      3      -1.4397      2.00000
      4       0.2745      2.00000
      5       2.8846      2.00000
      6       3.0369      2.00000
      7       4.7194      2.00000
      8       5.4745      2.00000
      9       5.9421      2.00000
     10       6.5878      2.03166
     11       7.0507      0.20704
     12       8.6168     -0.00000
     13       9.1412     -0.00000
     14       9.7707     -0.00000
     15      10.4394     -0.00000
     16      11.3544     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9966      2.00000
      2      -2.3615      2.00000
      3      -2.3296      2.00000
      4      -0.6606      2.00000
      5       3.2738      2.00000
      6       3.4120      2.00000
      7       4.6266      2.00000
      8       5.1205      2.00000
      9       5.4657      2.00000
     10       6.8091      1.88870
     11       7.3955     -0.00598
     12       8.4372     -0.00000
     13       9.1217     -0.00000
     14       9.3342     -0.00000
     15       9.5524     -0.00000
     16      10.5873     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2327      2.00000
      2      -3.2327      2.00000
      3      -1.5803      2.00000
      4      -1.5803      2.00000
      5       3.9141      2.00000
      6       3.9141      2.00000
      7       4.1525      2.00000
      8       4.1525      2.00000
      9       6.1480      2.00000
     10       6.1480      2.00000
     11       8.3186     -0.00000
     12       8.3186     -0.00000
     13       8.8529     -0.00000
     14       8.8529     -0.00000
     15       9.8252     -0.00000
     16       9.8252     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6885      2.00000
      2      -3.2049      2.00000
      3      -1.4963      2.00000
      4       0.6814      2.00000
      5       2.8200      2.00000
      6       4.4236      2.00000
      7       4.6289      2.00000
      8       5.0648      2.00000
      9       5.6446      2.00000
     10       6.2869      2.00004
     11       8.2003     -0.00000
     12       8.3662     -0.00000
     13       8.4647     -0.00000
     14      10.2359     -0.00000
     15      10.3291     -0.00000
     16      11.3964     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5748      2.00000
      2      -3.0884      2.00000
      3      -1.5413      2.00000
      4       0.5606      2.00000
      5       2.9281      2.00000
      6       3.2775      2.00000
      7       4.4625      2.00000
      8       5.2360      2.00000
      9       6.0801      2.00000
     10       6.8154      1.86296
     11       7.1495     -0.05821
     12       8.3005     -0.00000
     13       9.1016     -0.00000
     14      10.0594     -0.00000
     15      10.5368     -0.00000
     16      11.7155     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2395      2.00000
      2      -2.7433      2.00000
      3      -1.7680      2.00000
      4       0.1218      2.00000
      5       2.4473      2.00000
      6       3.2430      2.00000
      7       3.9957      2.00000
      8       5.0643      2.00000
      9       5.0960      2.00000
     10       7.0343      0.29595
     11       7.7880     -0.00000
     12       8.4979     -0.00000
     13       8.9377     -0.00000
     14       9.7730     -0.00000
     15      11.2117     -0.00000
     16      11.5104     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7033      2.00000
      2      -2.3120      2.00000
      3      -2.1723      2.00000
      4      -0.6186      2.00000
      5       2.3159      2.00000
      6       3.6644      2.00000
      7       3.8355      2.00000
      8       4.1013      2.00000
      9       4.8453      2.00000
     10       5.9211      2.00000
     11       8.7951     -0.00000
     12       9.0548     -0.00000
     13       9.3971     -0.00000
     14       9.6544     -0.00000
     15      10.5734     -0.00000
     16      11.3053     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0180      2.00000
      2      -3.0180      2.00000
      3      -1.4453      2.00000
      4      -1.4453      2.00000
      5       2.8241      2.00000
      6       2.8241      2.00000
      7       4.1862      2.00000
      8       4.1862      2.00000
      9       4.9665      2.00000
     10       4.9665      2.00000
     11       9.1801     -0.00000
     12       9.1801     -0.00000
     13       9.8439     -0.00000
     14       9.8439     -0.00000
     15      10.5337     -0.00000
     16      10.5337     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1917      2.00000
      2      -2.8765      2.00000
      3      -2.3691      2.00000
      4      -0.1732      2.00000
      5       3.2741      2.00000
      6       4.2006      2.00000
      7       5.0214      2.00000
      8       5.7066      2.00000
      9       6.0620      2.00000
     10       6.9949      0.55917
     11       7.2364     -0.05720
     12       7.3611     -0.01133
     13       8.3650     -0.00000
     14       9.2180     -0.00000
     15       9.6061     -0.00000
     16      11.7805     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0855      2.00000
      2      -2.7677      2.00000
      3      -2.3271      2.00000
      4      -0.1729      2.00000
      5       3.3144      2.00000
      6       3.6817      2.00000
      7       4.2787      2.00000
      8       5.0849      2.00000
      9       5.4992      2.00000
     10       7.2653     -0.04398
     11       7.3972     -0.00578
     12       8.3308     -0.00000
     13       8.7288     -0.00000
     14       9.1596     -0.00000
     15      10.6109     -0.00000
     16      11.6012     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7778      2.00000
      2      -2.4720      2.00000
      3      -2.2363      2.00000
      4      -0.2613      2.00000
      5       2.4662      2.00000
      6       3.3401      2.00000
      7       3.9728      2.00000
      8       4.1414      2.00000
      9       4.5772      2.00000
     10       6.0538      2.00000
     11       8.5658     -0.00000
     12       9.1741     -0.00000
     13       9.6778     -0.00000
     14      10.1107     -0.00000
     15      10.9575     -0.00000
     16      11.1984     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3102      2.00000
      2      -2.4174      2.00000
      3      -1.8701      2.00000
      4      -0.6252      2.00000
      5       1.8481      2.00000
      6       2.7436      2.00000
      7       3.3694      2.00000
      8       4.1882      2.00000
      9       4.5891      2.00000
     10       4.8302      2.00000
     11       8.8566     -0.00000
     12       9.3849     -0.00000
     13       9.7378     -0.00000
     14      10.5686     -0.00000
     15      11.1449     -0.00000
     16      12.1520     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.7879      2.00000
      2      -2.7879      2.00000
      3      -1.2380      2.00000
      4      -1.2380      2.00000
      5       1.9842      2.00000
      6       1.9842      2.00000
      7       3.8123      2.00000
      8       3.8123      2.00000
      9       4.5090      2.00000
     10       4.5090      2.00000
     11       8.9705     -0.00000
     12       8.9705     -0.00000
     13      10.1491     -0.00000
     14      10.1491     -0.00000
     15      12.0313     -0.00000
     16      12.0313     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9265      2.00000
      2      -2.8396      2.00000
      3      -2.3863      2.00000
      4      -0.8524      2.00000
      5       3.1263      2.00000
      6       4.4613      2.00000
      7       5.3457      2.00000
      8       6.2771      2.00003
      9       6.4243      2.00159
     10       6.6754      2.06816
     11       6.8330      1.78070
     12       7.7844     -0.00000
     13       8.4661     -0.00000
     14       8.4738     -0.00000
     15       8.8814     -0.00000
     16      11.1752     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8252      2.00000
      2      -2.7715      2.00000
      3      -2.2889      2.00000
      4      -0.8024      2.00000
      5       3.1768      2.00000
      6       4.0450      2.00000
      7       4.4400      2.00000
      8       4.9851      2.00000
      9       5.5367      2.00000
     10       6.7177      2.06664
     11       7.8382     -0.00000
     12       8.4752     -0.00000
     13       8.7351     -0.00000
     14       9.3143     -0.00000
     15      10.0865     -0.00000
     16      11.0737     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5363      2.00000
      2      -2.6144      2.00000
      3      -2.0042      2.00000
      4      -0.7070      2.00000
      5       2.6337      2.00000
      6       3.3319      2.00000
      7       3.4534      2.00000
      8       4.2804      2.00000
      9       4.7534      2.00000
     10       5.2541      2.00000
     11       8.8792     -0.00000
     12       9.7622     -0.00000
     13       9.9433     -0.00000
     14      10.2746     -0.00000
     15      10.6224     -0.00000
     16      11.2879     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1176      2.00000
      2      -2.5279      2.00000
      3      -1.5646      2.00000
      4      -0.7434      2.00000
      5       1.8284      2.00000
      6       2.3604      2.00000
      7       3.1363      2.00000
      8       4.0172      2.00000
      9       4.2106      2.00000
     10       4.6779      2.00000
     11       8.9740     -0.00000
     12       9.6849     -0.00000
     13       9.9503     -0.00000
     14      10.8272     -0.00000
     15      11.6065     -0.00000
     16      12.0826     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7099      2.00000
      2      -2.7099      2.00000
      3      -1.0726      2.00000
      4      -1.0726      2.00000
      5       1.7466      2.00000
      6       1.7466      2.00000
      7       3.2898      2.00000
      8       3.2898      2.00000
      9       4.4673      2.00000
     10       4.4673      2.00000
     11       9.1489     -0.00000
     12       9.1489     -0.00000
     13      10.3541     -0.00000
     14      10.3541     -0.00000
     15      12.4796      0.00000
     16      12.4796      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3682      2.00000
      2      -2.4780      2.00000
      3      -2.1333      2.00000
      4      -0.7946      2.00000
      5       2.6489      2.00000
      6       4.8190      2.00000
      7       5.2409      2.00000
      8       5.4808      2.00000
      9       6.4127      2.00121
     10       7.5414     -0.00018
     11       7.5748     -0.00007
     12       7.7028     -0.00000
     13       8.5583     -0.00000
     14       8.6044     -0.00000
     15       9.2760     -0.00000
     16      10.4863     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2590      2.00000
      2      -2.3722      2.00000
      3      -2.1119      2.00000
      4      -0.7514      2.00000
      5       2.7416      2.00000
      6       3.5407      2.00000
      7       5.0860      2.00000
      8       5.4701      2.00000
      9       5.8020      2.00000
     10       6.8302      1.79500
     11       7.0774      0.09205
     12       8.9647     -0.00000
     13       9.2218     -0.00000
     14       9.4756     -0.00000
     15       9.8698     -0.00000
     16      10.5908     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9402      2.00000
      2      -2.1404      2.00000
      3      -2.0455      2.00000
      4      -0.6771      2.00000
      5       2.3840      2.00000
      6       3.0547      2.00000
      7       3.9605      2.00000
      8       4.3142      2.00000
      9       5.0582      2.00000
     10       5.6211      2.00000
     11       8.6818     -0.00000
     12       9.2920     -0.00000
     13       9.9363     -0.00000
     14      10.4513     -0.00000
     15      10.6660     -0.00000
     16      11.4235     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4450      2.00000
      2      -2.3554      2.00000
      3      -1.5910      2.00000
      4      -0.7387      2.00000
      5       1.9217      2.00000
      6       2.9893      2.00000
      7       3.2322      2.00000
      8       3.5618      2.00000
      9       4.2744      2.00000
     10       4.9285      2.00000
     11       9.3803     -0.00000
     12       9.9153     -0.00000
     13      10.2894     -0.00000
     14      10.4945     -0.00000
     15      11.0374     -0.00000
     16      12.0277     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8574      2.00000
      2      -2.8574      2.00000
      3      -1.0820      2.00000
      4      -1.0820      2.00000
      5       2.1819      2.00000
      6       2.1819      2.00000
      7       3.3118      2.00000
      8       3.3118      2.00000
      9       4.3517      2.00000
     10       4.3517      2.00000
     11       9.7485     -0.00000
     12       9.7485     -0.00000
     13      10.5866     -0.00000
     14      10.5866     -0.00000
     15      11.4443     -0.00000
     16      11.4443     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8256      2.00000
      2      -2.8817      2.00000
      3      -1.1846      2.00000
      4      -0.1142      2.00000
      5       2.3824      2.00000
      6       4.2688      2.00000
      7       4.5956      2.00000
      8       5.9351      2.00000
      9       6.1559      2.00000
     10       6.6219      2.04669
     11       8.7083     -0.00000
     12       8.7698     -0.00000
     13       9.1319     -0.00000
     14       9.4245     -0.00000
     15       9.5638     -0.00000
     16      10.3183     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7102      2.00000
      2      -2.7691      2.00000
      3      -1.2741      2.00000
      4      -0.1267      2.00000
      5       2.4860      2.00000
      6       3.2240      2.00000
      7       4.8187      2.00000
      8       5.7901      2.00000
      9       5.9879      2.00000
     10       7.1960     -0.07014
     11       7.4481     -0.00196
     12       8.4651     -0.00000
     13       9.4252     -0.00000
     14       9.7923     -0.00000
     15      10.3085     -0.00000
     16      10.6503     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3686      2.00000
      2      -2.4380      2.00000
      3      -1.6326      2.00000
      4      -0.2435      2.00000
      5       2.5217      2.00000
      6       2.8348      2.00000
      7       3.8502      2.00000
      8       5.3127      2.00000
      9       5.5894      2.00000
     10       6.4167      2.00133
     11       7.3901     -0.00664
     12       9.4952     -0.00000
     13       9.6807     -0.00000
     14       9.9547     -0.00000
     15      10.7223     -0.00000
     16      11.2579     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8177      2.00000
      2      -2.3057      2.00000
      3      -1.9137      2.00000
      4      -0.6309      2.00000
      5       2.5628      2.00000
      6       3.2022      2.00000
      7       3.6405      2.00000
      8       4.1744      2.00000
      9       4.7070      2.00000
     10       5.3386      2.00000
     11       8.4983     -0.00000
     12       9.9834     -0.00000
     13      10.0910     -0.00000
     14      10.5748     -0.00000
     15      10.6248     -0.00000
     16      10.9972     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0983      2.00000
      2      -3.0983      2.00000
      3      -1.2611      2.00000
      4      -1.2611      2.00000
      5       3.1251      2.00000
      6       3.1251      2.00000
      7       3.6883      2.00000
      8       3.6883      2.00000
      9       4.5149      2.00000
     10       4.5149      2.00000
     11       9.5796     -0.00000
     12       9.5796     -0.00000
     13      10.1954     -0.00000
     14      10.1954     -0.00000
     15      11.0603     -0.00000
     16      11.0603     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1049      2.00000
      2      -3.2314      2.00000
      3      -0.3158      2.00000
      4       0.5990      2.00000
      5       2.4674      2.00000
      6       3.9305      2.00000
      7       3.9489      2.00000
      8       5.5392      2.00000
      9       5.6590      2.00000
     10       6.6385      2.05433
     11       8.7660     -0.00000
     12       9.2246     -0.00000
     13       9.8227     -0.00000
     14      10.0321     -0.00000
     15      10.2989     -0.00000
     16      10.5454     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9865      2.00000
      2      -3.1148      2.00000
      3      -0.6107      2.00000
      4       0.5037      2.00000
      5       2.5046      2.00000
      6       3.3800      2.00000
      7       4.6084      2.00000
      8       4.8171      2.00000
      9       6.3429      2.00020
     10       6.6518      2.06010
     11       8.5199     -0.00000
     12       8.9834     -0.00000
     13       9.2271     -0.00000
     14       9.9507     -0.00000
     15      10.5009     -0.00000
     16      10.9505     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6344      2.00000
      2      -2.7691      2.00000
      3      -1.3858      2.00000
      4       0.1057      2.00000
      5       2.6442      2.00000
      6       3.3502      2.00000
      7       4.2716      2.00000
      8       5.5514      2.00000
      9       5.6211      2.00000
     10       7.0199      0.38440
     11       7.3458     -0.01471
     12       8.5711     -0.00000
     13       9.2837     -0.00000
     14       9.9400     -0.00000
     15      10.6127     -0.00000
     16      11.1623     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0583      2.00000
      2      -2.3531      2.00000
      3      -2.2082      2.00000
      4      -0.6319      2.00000
      5       3.0249      2.00000
      6       3.7716      2.00000
      7       4.3651      2.00000
      8       4.9180      2.00000
      9       5.5581      2.00000
     10       6.2354      2.00001
     11       6.9516      0.90757
     12       8.8321     -0.00000
     13       9.1118     -0.00000
     14       9.6902     -0.00000
     15      10.5042     -0.00000
     16      10.8559     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2812      2.00000
      2      -3.2812      2.00000
      3      -1.4676      2.00000
      4      -1.4676      2.00000
      5       3.6585      2.00000
      6       3.6585      2.00000
      7       4.6235      2.00000
      8       4.6235      2.00000
      9       5.3895      2.00000
     10       5.3895      2.00000
     11       7.7433     -0.00000
     12       7.7433     -0.00000
     13       9.9882     -0.00000
     14       9.9882     -0.00000
     15      10.1559     -0.00000
     16      10.1559     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7709      2.00000
      2      -4.1337      2.00000
      3       0.2715      2.00000
      4       0.8714      2.00000
      5       3.9201      2.00000
      6       4.0489      2.00000
      7       4.2196      2.00000
      8       4.6705      2.00000
      9       4.7766      2.00000
     10       6.0973      2.00000
     11       7.8272     -0.00000
     12       9.2081     -0.00000
     13       9.9580     -0.00000
     14      10.1228     -0.00000
     15      10.6298     -0.00000
     16      11.0877     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6521      2.00000
      2      -4.0149      2.00000
      3      -0.0937      2.00000
      4       0.5146      2.00000
      5       3.8868      2.00000
      6       3.9695      2.00000
      7       4.5246      2.00000
      8       4.7301      2.00000
      9       5.2166      2.00000
     10       6.2263      2.00001
     11       7.6525     -0.00001
     12       9.3330     -0.00000
     13       9.6586     -0.00000
     14       9.8931     -0.00000
     15      10.3630     -0.00000
     16      10.7534     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2983      2.00000
      2      -3.6613      2.00000
      3      -0.9663      2.00000
      4      -0.3433      2.00000
      5       4.0397      2.00000
      6       4.2368      2.00000
      7       4.9234      2.00000
      8       5.1972      2.00000
      9       5.8422      2.00000
     10       6.5875      2.03154
     11       7.1006      0.02014
     12       8.3961     -0.00000
     13       8.6912     -0.00000
     14       9.1090     -0.00000
     15       9.6576     -0.00000
     16      10.1767     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7184      2.00000
      2      -3.0819      2.00000
      3      -1.9833      2.00000
      4      -1.3517      2.00000
      5       4.5189      2.00000
      6       4.8054      2.00000
      7       5.4436      2.00000
      8       5.7591      2.00000
      9       6.1245      2.00000
     10       6.5593      2.02133
     11       7.0736      0.10637
     12       7.3689     -0.00988
     13       7.7955     -0.00000
     14       8.1579     -0.00000
     15       8.7130     -0.00000
     16       9.0378     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9325      2.00000
      2      -2.9325      2.00000
      3      -2.2973      2.00000
      4      -2.2973      2.00000
      5       5.2250      2.00000
      6       5.2250      2.00000
      7       5.5289      2.00000
      8       5.5289      2.00000
      9       6.3033      2.00006
     10       6.3033      2.00006
     11       7.1842     -0.07090
     12       7.1842     -0.07090
     13       7.8339     -0.00000
     14       7.8339     -0.00000
     15       8.1151     -0.00000
     16       8.1151     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5981      2.00000
      2      -4.1226      2.00000
      3      -0.3319      2.00000
      4       0.8200      2.00000
      5       3.9577      2.00000
      6       4.4202      2.00000
      7       4.4826      2.00000
      8       4.8049      2.00000
      9       5.0477      2.00000
     10       5.8726      2.00000
     11       7.1544     -0.06170
     12       9.3389     -0.00000
     13       9.7566     -0.00000
     14      10.2065     -0.00000
     15      10.3654     -0.00000
     16      10.9454     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4811      2.00000
      2      -4.0038      2.00000
      3      -0.5175      2.00000
      4       0.4857      2.00000
      5       3.5694      2.00000
      6       4.0817      2.00000
      7       4.4553      2.00000
      8       5.4270      2.00000
      9       5.7240      2.00000
     10       6.0188      2.00000
     11       7.0963      0.03167
     12       8.2815     -0.00000
     13       9.8566     -0.00000
     14       9.9150     -0.00000
     15      10.5266     -0.00000
     16      10.8573     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1336      2.00000
      2      -3.6502      2.00000
      3      -1.0962      2.00000
      4      -0.3469      2.00000
      5       3.2355      2.00000
      6       4.4388      2.00000
      7       4.4962      2.00000
      8       5.9785      2.00000
      9       6.3114      2.00008
     10       6.4978      2.00753
     11       6.7336      2.05681
     12       7.4107     -0.00441
     13       8.6529     -0.00000
     14       9.2848     -0.00000
     15      10.0798     -0.00000
     16      10.9777     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5683      2.00000
      2      -3.0710      2.00000
      3      -1.9411      2.00000
      4      -1.3453      2.00000
      5       3.5044      2.00000
      6       4.9023      2.00000
      7       5.0053      2.00000
      8       5.2556      2.00000
      9       6.2443      2.00001
     10       6.6159      2.04392
     11       6.7962      1.93499
     12       7.8468     -0.00000
     13       8.0342     -0.00000
     14       8.4595     -0.00000
     15       9.1798     -0.00000
     16      10.1050     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8149      2.00000
      2      -2.8149      2.00000
      3      -2.2873      2.00000
      4      -2.2873      2.00000
      5       4.2123      2.00000
      6       4.2123      2.00000
      7       5.4901      2.00000
      8       5.4901      2.00000
      9       5.9334      2.00000
     10       5.9334      2.00000
     11       7.5177     -0.00035
     12       7.5177     -0.00035
     13       8.3408     -0.00000
     14       8.3408     -0.00000
     15       9.0605     -0.00000
     16       9.0605     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2310      2.00000
      2      -3.9052      2.00000
      3      -1.2599      2.00000
      4       0.0776      2.00000
      5       4.3199      2.00000
      6       4.8572      2.00000
      7       5.0729      2.00000
      8       5.1559      2.00000
      9       5.7368      2.00000
     10       5.8336      2.00000
     11       6.4870      2.00612
     12       8.5266     -0.00000
     13       8.5871     -0.00000
     14       9.9113     -0.00000
     15      10.0915     -0.00000
     16      10.3398     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1184      2.00000
      2      -3.7884      2.00000
      3      -1.2882      2.00000
      4      -0.0553      2.00000
      5       3.6580      2.00000
      6       3.9920      2.00000
      7       4.7712      2.00000
      8       5.8860      2.00000
      9       6.0755      2.00000
     10       6.5710      2.02528
     11       6.7071      2.06984
     12       7.2691     -0.04226
     13       8.5853     -0.00000
     14      10.0587     -0.00000
     15      10.1896     -0.00000
     16      11.1147     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7871      2.00000
      2      -3.4420      2.00000
      3      -1.4617      2.00000
      4      -0.5239      2.00000
      5       2.7580      2.00000
      6       3.5703      2.00000
      7       4.9569      2.00000
      8       5.2554      2.00000
      9       6.1720      2.00000
     10       6.2755      2.00003
     11       6.8216      1.83609
     12       8.1598     -0.00000
     13       8.4094     -0.00000
     14       9.4373     -0.00000
     15      10.8235     -0.00000
     16      11.4878     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2602      2.00000
      2      -2.8804      2.00000
      3      -1.9249      2.00000
      4      -1.2942      2.00000
      5       2.5577      2.00000
      6       3.7381      2.00000
      7       3.9705      2.00000
      8       5.2658      2.00000
      9       5.5782      2.00000
     10       6.2483      2.00001
     11       6.8658      1.58691
     12       8.3935     -0.00000
     13       8.9855     -0.00000
     14       9.8182     -0.00000
     15      10.1610     -0.00000
     16      11.6058     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.5960      2.00000
      2      -2.5960      2.00000
      3      -2.1371      2.00000
      4      -2.1371      2.00000
      5       3.0249      2.00000
      6       3.0249      2.00000
      7       4.4111      2.00000
      8       4.4111      2.00000
      9       5.9107      2.00000
     10       5.9107      2.00000
     11       7.5761     -0.00007
     12       7.5761     -0.00007
     13       9.6436     -0.00000
     14       9.6436     -0.00000
     15      10.8368     -0.00000
     16      10.8368     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -3.4927      2.00000
      3      -2.1161      2.00000
      4      -0.8657      2.00000
      5       4.7689      2.00000
      6       5.4234      2.00000
      7       5.5372      2.00000
      8       5.5661      2.00000
      9       5.8188      2.00000
     10       6.4616      2.00365
     11       6.6451      2.05724
     12       7.4625     -0.00140
     13       7.5173     -0.00035
     14       8.7194     -0.00000
     15       9.1691     -0.00000
     16       9.8135     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6487      2.00000
      2      -3.3811      2.00000
      3      -2.0717      2.00000
      4      -0.8665      2.00000
      5       4.0528      2.00000
      6       4.2529      2.00000
      7       5.1942      2.00000
      8       5.5812      2.00000
      9       5.7964      2.00000
     10       6.1693      2.00000
     11       7.0578      0.17308
     12       7.8297     -0.00000
     13       7.9569     -0.00000
     14       9.2189     -0.00000
     15       9.7493     -0.00000
     16      10.6444     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3446      2.00000
      2      -3.0536      2.00000
      3      -1.9930      2.00000
      4      -0.9524      2.00000
      5       2.8529      2.00000
      6       3.2624      2.00000
      7       4.1932      2.00000
      8       5.3418      2.00000
      9       5.4144      2.00000
     10       6.0796      2.00000
     11       6.5705      2.02509
     12       8.9640     -0.00000
     13       9.2612     -0.00000
     14       9.9451     -0.00000
     15      10.9705     -0.00000
     16      11.3511     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8867      2.00000
      2      -2.5383      2.00000
      3      -2.0484      2.00000
      4      -1.3022      2.00000
      5       2.1817      2.00000
      6       2.9058      2.00000
      7       3.0457      2.00000
      8       4.2230      2.00000
      9       5.7169      2.00000
     10       6.0957      2.00000
     11       7.0632      0.14871
     12       8.4614     -0.00000
     13      10.0089     -0.00000
     14      10.7361     -0.00000
     15      11.3121     -0.00000
     16      12.1014     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3877      2.00000
      2      -2.3877      2.00000
      3      -1.9010      2.00000
      4      -1.9010      2.00000
      5       2.2653      2.00000
      6       2.2653      2.00000
      7       3.3345      2.00000
      8       3.3345      2.00000
      9       6.0014      2.00000
     10       6.0014      2.00000
     11       7.7309     -0.00000
     12       7.7309     -0.00000
     13      10.2645     -0.00000
     14      10.2645     -0.00000
     15      12.1651     -0.00000
     16      12.1651     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6188      2.00000
      2      -3.0090      2.00000
      3      -2.3328      2.00000
      4      -1.6288      2.00000
      5       4.4639      2.00000
      6       5.5973      2.00000
      7       6.0627      2.00000
      8       6.1120      2.00000
      9       6.2185      2.00000
     10       6.6625      2.06419
     11       7.1828     -0.07085
     12       7.1876     -0.07089
     13       7.4062     -0.00484
     14       7.8256     -0.00000
     15       8.1681     -0.00000
     16       9.0883     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5158      2.00000
      2      -2.9053      2.00000
      3      -2.2761      2.00000
      4      -1.5759      2.00000
      5       4.1855      2.00000
      6       4.5853      2.00000
      7       4.9125      2.00000
      8       5.4159      2.00000
      9       5.8526      2.00000
     10       6.6129      2.04255
     11       6.6819      2.06957
     12       8.1294     -0.00000
     13       8.4847     -0.00000
     14       8.7059     -0.00000
     15       9.4093     -0.00000
     16       9.7977     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2209      2.00000
      2      -2.6076      2.00000
      3      -2.1518      2.00000
      4      -1.4657      2.00000
      5       2.9441      2.00000
      6       3.4914      2.00000
      7       3.9051      2.00000
      8       4.5583      2.00000
      9       4.9997      2.00000
     10       6.4964      2.00733
     11       6.9477      0.94086
     12       8.6640     -0.00000
     13      10.0043     -0.00000
     14      10.0694     -0.00000
     15      10.9624     -0.00000
     16      11.3017     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7874      2.00000
      2      -2.1691      2.00000
      3      -2.1132      2.00000
      4      -1.4556      2.00000
      5       2.1695      2.00000
      6       2.7159      2.00000
      7       2.8001      2.00000
      8       3.4226      2.00000
      9       5.4100      2.00000
     10       6.3046      2.00007
     11       7.4106     -0.00441
     12       8.4255     -0.00000
     13      10.4694     -0.00000
     14      11.3670     -0.00000
     15      11.4429     -0.00000
     16      12.1759     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3470      2.00000
      2      -2.3470      2.00000
      3      -1.7147      2.00000
      4      -1.7147      2.00000
      5       2.1279      2.00000
      6       2.1279      2.00000
      7       2.7366      2.00000
      8       2.7366      2.00000
      9       5.9026      2.00000
     10       5.9026      2.00000
     11       7.9509     -0.00000
     12       7.9509     -0.00000
     13      10.8007     -0.00000
     14      10.8007     -0.00000
     15      12.1402     -0.00000
     16      12.1402     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0664      2.00000
      2      -3.0770      2.00000
      3      -1.6064      2.00000
      4      -1.5572      2.00000
      5       4.0372      2.00000
      6       5.0780      2.00000
      7       5.5189      2.00000
      8       5.9925      2.00000
      9       6.5748      2.02667
     10       7.1847     -0.07091
     11       7.4260     -0.00319
     12       7.6792     -0.00000
     13       7.9286     -0.00000
     14       8.0865     -0.00000
     15       8.2654     -0.00000
     16       8.8702     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9559      2.00000
      2      -2.9721      2.00000
      3      -1.5991      2.00000
      4      -1.5077      2.00000
      5       3.7719      2.00000
      6       4.1647      2.00000
      7       4.7762      2.00000
      8       6.0277      2.00000
      9       6.2133      2.00000
     10       6.8775      1.50652
     11       7.2697     -0.04199
     12       7.6413     -0.00001
     13       8.1244     -0.00000
     14       8.6199     -0.00000
     15       9.6282     -0.00000
     16      10.1586     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6325      2.00000
      2      -2.6700      2.00000
      3      -1.6550      2.00000
      4      -1.4108      2.00000
      5       2.7238      2.00000
      6       3.4564      2.00000
      7       4.4140      2.00000
      8       4.6514      2.00000
      9       4.9151      2.00000
     10       6.9532      0.89456
     11       7.4196     -0.00366
     12       8.1160     -0.00000
     13       9.0154     -0.00000
     14      10.3998     -0.00000
     15      10.6706     -0.00000
     16      11.6004     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1261      2.00000
      2      -2.2191      2.00000
      3      -1.9522      2.00000
      4      -1.4320      2.00000
      5       2.3283      2.00000
      6       2.7438      2.00000
      7       3.4935      2.00000
      8       3.5290      2.00000
      9       5.0790      2.00000
     10       6.4127      2.00121
     11       7.7764     -0.00000
     12       8.2235     -0.00000
     13      10.2437     -0.00000
     14      11.0773     -0.00000
     15      11.6693     -0.00000
     16      11.8138     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5121      2.00000
      2      -2.5121      2.00000
      3      -1.7344      2.00000
      4      -1.7344      2.00000
      5       2.6541      2.00000
      6       2.6541      2.00000
      7       2.7956      2.00000
      8       2.7956      2.00000
      9       5.7214      2.00000
     10       5.7214      2.00000
     11       8.1014     -0.00000
     12       8.1014     -0.00000
     13      11.1245     -0.00000
     14      11.1245     -0.00000
     15      11.5890     -0.00000
     16      11.5890     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4899      2.00000
      2      -3.5557      2.00000
      3      -0.7897      2.00000
      4      -0.6234      2.00000
      5       3.7962      2.00000
      6       4.5699      2.00000
      7       4.7580      2.00000
      8       5.4340      2.00000
      9       5.9730      2.00000
     10       7.0692      0.12340
     11       7.9177     -0.00000
     12       8.1424     -0.00000
     13       8.8966     -0.00000
     14       9.0233     -0.00000
     15       9.3150     -0.00000
     16       9.6377     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3739      2.00000
      2      -3.4435      2.00000
      3      -0.8385      2.00000
      4      -0.7033      2.00000
      5       3.5209      2.00000
      6       3.9476      2.00000
      7       4.2762      2.00000
      8       5.8476      2.00000
      9       6.7247      2.06310
     10       7.2329     -0.05869
     11       7.5869     -0.00005
     12       7.8166     -0.00000
     13       8.0820     -0.00000
     14       8.4211     -0.00000
     15      10.2752     -0.00000
     16      10.8142     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0303      2.00000
      2      -3.1137      2.00000
      3      -1.2083      2.00000
      4      -0.8828      2.00000
      5       2.9627      2.00000
      6       3.3074      2.00000
      7       4.2646      2.00000
      8       5.5761      2.00000
      9       5.9387      2.00000
     10       7.0358      0.28723
     11       7.2826     -0.03628
     12       7.9301     -0.00000
     13       8.3506     -0.00000
     14       9.1517     -0.00000
     15      11.1407     -0.00000
     16      11.4518     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4746      2.00000
      2      -2.5911      2.00000
      3      -1.9270      2.00000
      4      -1.2983      2.00000
      5       3.0249      2.00000
      6       3.0797      2.00000
      7       4.3376      2.00000
      8       4.5995      2.00000
      9       5.0102      2.00000
     10       6.4419      2.00238
     11       7.5635     -0.00010
     12       8.2798     -0.00000
     13       8.8011     -0.00000
     14      10.3821     -0.00000
     15      10.5426     -0.00000
     16      11.7527     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7444      2.00000
      2      -2.7444      2.00000
      3      -1.9383      2.00000
      4      -1.9383      2.00000
      5       3.4356      2.00000
      6       3.4356      2.00000
      7       3.7253      2.00000
      8       3.7253      2.00000
      9       5.6083      2.00000
     10       5.6083      2.00000
     11       8.0335     -0.00000
     12       8.0335     -0.00000
     13       9.6489     -0.00000
     14       9.6489     -0.00000
     15      11.3493     -0.00000
     16      11.3493     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7339      2.00000
      2      -3.9386      2.00000
      3       0.0377      2.00000
      4       0.2683      2.00000
      5       3.7760      2.00000
      6       4.1805      2.00000
      7       4.2715      2.00000
      8       4.9929      2.00000
      9       5.1775      2.00000
     10       6.5220      2.01170
     11       8.1782     -0.00000
     12       8.8958     -0.00000
     13       9.5246     -0.00000
     14       9.9951     -0.00000
     15      10.0204     -0.00000
     16      10.5093     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6154      2.00000
      2      -3.8219      2.00000
      3      -0.2201      2.00000
      4       0.0527      2.00000
      5       3.7101      2.00000
      6       3.9064      2.00000
      7       4.1749      2.00000
      8       4.8987      2.00000
      9       6.1913      2.00000
     10       6.6788      2.06895
     11       7.9179     -0.00000
     12       8.5528     -0.00000
     13       8.8956     -0.00000
     14       9.4360     -0.00000
     15      10.2076     -0.00000
     16      10.9393     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2627      2.00000
      2      -3.4754      2.00000
      3      -0.9954      2.00000
      4      -0.4963      2.00000
      5       3.5980      2.00000
      6       3.7951      2.00000
      7       4.3612      2.00000
      8       5.5467      2.00000
      9       6.4426      2.00242
     10       7.0612      0.15756
     11       7.4449     -0.00211
     12       7.7915     -0.00000
     13       7.9375     -0.00000
     14       8.9351     -0.00000
     15       9.9830     -0.00000
     16      11.3634     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6855      2.00000
      2      -2.9125      2.00000
      3      -1.9726      2.00000
      4      -1.3068      2.00000
      5       3.8026      2.00000
      6       4.2689      2.00000
      7       4.8986      2.00000
      8       5.4583      2.00000
      9       5.8509      2.00000
     10       6.5729      2.02595
     11       6.9771      0.69722
     12       7.6129     -0.00002
     13       8.3650     -0.00000
     14       8.7410     -0.00000
     15       8.9820     -0.00000
     16      10.7118     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9060      2.00000
      2      -2.9060      2.00000
      3      -2.1652      2.00000
      4      -2.1652      2.00000
      5       4.4541      2.00000
      6       4.4541      2.00000
      7       5.0420      2.00000
      8       5.0420      2.00000
      9       5.7334      2.00000
     10       5.7334      2.00000
     11       7.5179     -0.00035
     12       7.5179     -0.00035
     13       8.2542     -0.00000
     14       8.2542     -0.00000
     15       9.7002     -0.00000
     16       9.7002     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.654 -67.109   0.026   0.008  -0.000   0.042   0.014  -0.000
-67.109 115.991  -0.043  -0.014   0.000  -0.069  -0.022   0.000
  0.026  -0.043   9.164  -0.000  -0.000  14.594  -0.000  -0.000
  0.008  -0.014  -0.000   9.165  -0.000  -0.000  14.596  -0.000
 -0.000   0.000  -0.000  -0.000   9.165  -0.000  -0.000  14.595
  0.042  -0.069  14.594  -0.000  -0.000  23.250  -0.000  -0.000
  0.014  -0.022  -0.000  14.596  -0.000  -0.000  23.253  -0.000
 -0.000   0.000  -0.000  -0.000  14.595  -0.000  -0.000  23.252
 -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.005
 -0.000   0.000   0.001   0.003  -0.000   0.002   0.006  -0.000
  0.001  -0.001  -0.002   0.001   0.000  -0.003   0.002   0.000
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
  0.001  -0.001  -0.004  -0.000  -0.000  -0.006  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.974   0.005  -0.091  -0.036   0.000   0.016   0.007   0.000   0.000  -0.001  -0.003   0.000   0.001
  0.005   0.006   0.039   0.014   0.000  -0.009  -0.004   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.091   0.039   2.633  -0.001   0.000  -0.662   0.004   0.000   0.000   0.023  -0.042   0.000  -0.011
 -0.036   0.014  -0.001   2.448   0.000   0.003  -0.602   0.000  -0.000   0.027   0.012   0.000  -0.000
  0.000   0.000   0.000   0.000   2.641  -0.000   0.000  -0.673   0.095   0.000   0.000   0.020   0.000
  0.016  -0.009  -0.662   0.003   0.000   0.197  -0.002   0.000   0.000  -0.006   0.011   0.000   0.003
  0.007  -0.004   0.004  -0.602   0.000  -0.002   0.176   0.000  -0.000  -0.006  -0.003   0.000   0.001
  0.000   0.000  -0.000   0.000  -0.673   0.000   0.000   0.202  -0.023   0.000   0.000  -0.005   0.000
  0.000   0.000   0.000  -0.000   0.095   0.000  -0.000  -0.023   0.021  -0.000   0.000  -0.001   0.000
 -0.001   0.000   0.023   0.027   0.000  -0.006  -0.006   0.000   0.000   0.006   0.001   0.000   0.000
 -0.003   0.000  -0.042   0.012   0.000   0.011  -0.003   0.000   0.000   0.001   0.019   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.020   0.000   0.000  -0.005  -0.001   0.000   0.000   0.006   0.000
  0.001  -0.000  -0.011  -0.000  -0.000   0.003   0.001   0.000  -0.000   0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0345
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.87740    -7.87740    -7.87740
  Ewald    -214.22942  -220.23428  -221.73316     0.00000    -4.26318     0.00000
  Hartree     7.75340     5.76793     7.30058    -0.00000    -0.96295    -0.00000
  E(xc)     -80.01586   -80.01991   -79.67312     0.00000    -0.09743     0.00000
  Local    -101.71231   -94.45936   -93.72560     0.00000     4.50651    -0.00000
  n-local   331.76355   331.80776   328.90640    -0.33447     0.49547    -0.79315
  augment   -68.81546   -68.90446   -68.47720     0.00000    -0.18890     0.00000
  Kinetic   133.26298   134.11650   135.09464     0.74132     0.61377    -0.21365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12948     0.19678    -0.18486     0.00000     0.10329     0.00000
  in kB       1.71373     2.60442    -2.44666     0.00000     1.36711     0.00000
  external pressure =        0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.05
      direct lattice vectors                 reciprocal lattice vectors
     4.308009404  0.000000000  0.000000000     0.232125770  0.000000000  0.000000000
     0.000000000  4.396612528 -0.825845280     0.000000000  0.226498957 -0.005051612
     0.000000000  0.141949993  6.364606862     0.000000000  0.029389576  0.156463419

  length of vectors
     4.308009404  4.473502224  6.366189622     0.232125770  0.226555283  0.159199713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.329E-13 0.557E+01 0.126E+01   0.191E-14 -.927E+01 -.252E+01   0.139E-16 0.380E+01 0.134E+01   0.862E-15 -.168E-02 0.277E-02
   -.167E-13 -.533E+01 -.971E+00   -.154E-14 0.823E+01 0.106E+01   0.000E+00 -.300E+01 -.210E+00   -.133E-14 0.318E-02 0.196E-02
   -.363E-13 0.533E+01 0.971E+00   -.144E-15 -.823E+01 -.106E+01   0.000E+00 0.300E+01 0.210E+00   0.119E-14 -.318E-02 -.196E-02
   -.166E-13 -.557E+01 -.126E+01   -.210E-15 0.927E+01 0.252E+01   -.139E-16 -.380E+01 -.134E+01   -.111E-14 0.168E-02 -.277E-02
 -----------------------------------------------------------------------------------------------
   -.103E-12 0.337E-07 0.166E-04   0.140E-16 0.000E+00 -.888E-15   0.000E+00 -.888E-15 0.000E+00   -.385E-15 -.375E-09 -.493E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23101      3.32130      3.92729         0.000000      0.102242      0.083261
      1.07700      0.96219      4.84891         0.000000     -0.090708     -0.123927
      3.23101      3.57637      0.68985         0.000000      0.090708      0.123927
      1.07700      1.21726      1.61147         0.000000     -0.102242     -0.083261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.20958617 eV

  energy  without entropy=      -16.21065163  energy(sigma->0) =      -16.20994132
 
 d Force = 0.3153016E-02[ 0.261E-02, 0.370E-02]  d Energy = 0.4092546E-02-0.940E-03
 d Force = 0.2420563E+00[ 0.940E-01, 0.390E+00]  d Ewald  = 0.2915835E+01-0.267E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004093  1 .order   -0.003828   -0.007481   -0.000175
  (g-gl).g = 0.168E-01      g.g   = 0.126E-01  gl.gl    = 0.148E-01
 g(Force)  = 0.762E-02   g(Stress)= 0.500E-02 ortho     =-0.488E-03
 gamma     =   1.13885
 trial     =   0.61999
 opt step  =   0.63216  (harmonic =   0.63485) maximal distance =0.03592245
 next E    =   -16.209588   (d E  =  -0.00409)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.7022: real time    4.7719


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0073
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8488: real time    0.8512
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8636: real time    0.8703

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.5330778E-05  (-0.6086704E-04)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2038765 magnetization 

 Broyden mixing:
  rms(total) = 0.65352E-03    rms(broyden)= 0.65346E-03
  rms(prec ) = 0.11951E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87927522
  Ewald energy   TEWEN  =      -656.25130059
  -Hartree energ DENC   =       -20.82090841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66859483
  PAW double counting   =      1120.66917742     -905.03159770
  entropy T*S    EENTRO =         0.00110156
  eigenvalues    EBANDS =        36.96902959
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958463 eV

  energy without entropy =      -16.21068619  energy(sigma->0) =      -16.20995182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9449: real time    0.9481
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9585: real time    0.9708

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.2056904E-05  (-0.3180185E-05)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2037359 magnetization 

 Broyden mixing:
  rms(total) = 0.40768E-03    rms(broyden)= 0.40768E-03
  rms(prec ) = 0.76021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9835
  0.9835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87927522
  Ewald energy   TEWEN  =      -656.25130059
  -Hartree energ DENC   =       -20.81681077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66825723
  PAW double counting   =      1120.51966954     -904.88229778
  entropy T*S    EENTRO =         0.00109854
  eigenvalues    EBANDS =        36.96480328
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958669 eV

  energy without entropy =      -16.21068522  energy(sigma->0) =      -16.20995286


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5907: real time    0.5944
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6044: real time    0.6165

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4175216E-06  (-0.9005489E-07)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2038187 magnetization 

 Broyden mixing:
  rms(total) = 0.18543E-03    rms(broyden)= 0.18543E-03
  rms(prec ) = 0.32867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7022
  0.9835  2.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87927522
  Ewald energy   TEWEN  =      -656.25130059
  -Hartree energ DENC   =       -20.81292173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66782960
  PAW double counting   =      1120.57751006     -904.94024235
  entropy T*S    EENTRO =         0.00109661
  eigenvalues    EBANDS =        36.96059301
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958627 eV

  energy without entropy =      -16.21068288  energy(sigma->0) =      -16.20995180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5811: real time    0.5821
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5950: real time    0.6045

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1227897E-07  (-0.3783151E-07)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2038877 magnetization 

 Broyden mixing:
  rms(total) = 0.69717E-04    rms(broyden)= 0.69717E-04
  rms(prec ) = 0.87501E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5511
  2.5121  1.0705  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87927522
  Ewald energy   TEWEN  =      -656.25130059
  -Hartree energ DENC   =       -20.81026970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66752278
  PAW double counting   =      1120.60306278     -904.96594056
  entropy T*S    EENTRO =         0.00109526
  eigenvalues    EBANDS =        36.95778101
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958626 eV

  energy without entropy =      -16.21068152  energy(sigma->0) =      -16.20995134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0101: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5818: real time    0.5827
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5945: real time    0.5957

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3046239E-08  (-0.4731231E-08)
 number of electron      19.9999992 magnetization 
 augmentation part       -3.2038877 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.87927522
  Ewald energy   TEWEN  =      -656.25130059
  -Hartree energ DENC   =       -20.81009838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66750058
  PAW double counting   =      1120.56072018     -904.92367175
  entropy T*S    EENTRO =         0.00109526
  eigenvalues    EBANDS =        36.95766128
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20958625 eV

  energy without entropy =      -16.21068151  energy(sigma->0) =      -16.20995134


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9289       2 -85.9791       3 -85.9791       4 -85.9289
 
 
 
 E-fermi :   6.9432     XC(G=0):  -9.5789     alpha+bet :-11.8319


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3131      2.00000
      2      -3.0254      2.00000
      3      -0.1308      2.00000
      4       0.8173      2.00000
      5       2.7219      2.00000
      6       3.6915      2.00000
      7       3.7116      2.00000
      8       4.7252      2.00000
      9       5.6171      2.00000
     10       6.3316      2.00013
     11       8.9939     -0.00000
     12       9.8025     -0.00000
     13      10.1211     -0.00000
     14      10.4870     -0.00000
     15      10.6672     -0.00000
     16      10.9276     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1941      2.00000
      2      -2.9072      2.00000
      3      -0.5400      2.00000
      4       0.8059      2.00000
      5       2.4429      2.00000
      6       3.7930      2.00000
      7       3.9135      2.00000
      8       4.7701      2.00000
      9       5.7874      2.00000
     10       6.1401      2.00000
     11       9.2360     -0.00000
     12       9.7553     -0.00000
     13      10.1178     -0.00000
     14      10.1446     -0.00000
     15      10.3950     -0.00000
     16      10.6342     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8394      2.00000
      2      -2.5555      2.00000
      3      -1.4652      2.00000
      4       0.4980      2.00000
      5       2.1491      2.00000
      6       4.1697      2.00000
      7       4.3802      2.00000
      8       4.6217      2.00000
      9       5.9430      2.00000
     10       6.1632      2.00000
     11       8.4133     -0.00000
     12       8.5216     -0.00000
     13       9.9770     -0.00000
     14      10.0856     -0.00000
     15      10.4908     -0.00000
     16      11.2513     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2574      2.00000
      2      -2.5071      2.00000
      3      -1.9810      2.00000
      4      -0.3124      2.00000
      5       2.4509      2.00000
      6       3.9135      2.00000
      7       4.8015      2.00000
      8       5.0339      2.00000
      9       6.2315      2.00001
     10       6.5498      2.01776
     11       7.2359     -0.05850
     12       7.3587     -0.01235
     13       9.0910     -0.00000
     14       9.2494     -0.00000
     15      10.8688     -0.00000
     16      11.4238     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4668      2.00000
      2      -3.4668      2.00000
      3      -1.2104      2.00000
      4      -1.2104      2.00000
      5       3.1089      2.00000
      6       3.1089      2.00000
      7       5.4451      2.00000
      8       5.4451      2.00000
      9       6.3018      2.00006
     10       6.3018      2.00006
     11       6.9272      1.13533
     12       6.9272      1.13533
     13       8.7011     -0.00000
     14       8.7011     -0.00000
     15      11.2447     -0.00000
     16      11.2447     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2062      2.00000
      2      -2.9380      2.00000
      3      -0.5648      2.00000
      4       0.8297      2.00000
      5       2.3206      2.00000
      6       3.8407      2.00000
      7       3.9704      2.00000
      8       5.0712      2.00000
      9       5.7260      2.00000
     10       6.2702      2.00002
     11       9.1394     -0.00000
     12       9.7263     -0.00000
     13       9.8296     -0.00000
     14      10.1917     -0.00000
     15      10.4991     -0.00000
     16      10.5695     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0881      2.00000
      2      -2.8206      2.00000
      3      -0.8220      2.00000
      4       0.7830      2.00000
      5       2.2468      2.00000
      6       3.2278      2.00000
      7       4.6125      2.00000
      8       4.8396      2.00000
      9       5.7458      2.00000
     10       6.6028      2.03690
     11       8.2425     -0.00000
     12       9.7943     -0.00000
     13       9.9657     -0.00000
     14      10.0788     -0.00000
     15      10.2912     -0.00000
     16      11.0351     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7370      2.00000
      2      -2.4716      2.00000
      3      -1.5394      2.00000
      4       0.4553      2.00000
      5       2.2162      2.00000
      6       3.0828      2.00000
      7       4.2879      2.00000
      8       5.3232      2.00000
      9       5.6803      2.00000
     10       6.7798      1.98850
     11       7.2259     -0.06253
     12       9.0511     -0.00000
     13       9.9058     -0.00000
     14      10.1850     -0.00000
     15      10.5536     -0.00000
     16      11.5273     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1634      2.00000
      2      -2.4761      2.00000
      3      -1.9039      2.00000
      4      -0.2910      2.00000
      5       2.5456      2.00000
      6       3.4630      2.00000
      7       3.8748      2.00000
      8       5.2313      2.00000
      9       5.3250      2.00000
     10       6.6074      2.03893
     11       7.1225     -0.02151
     12       8.9579     -0.00000
     13       9.0337     -0.00000
     14      10.1170     -0.00000
     15      10.7331     -0.00000
     16      11.3296     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3916      2.00000
      2      -3.3916      2.00000
      3      -1.1497      2.00000
      4      -1.1497      2.00000
      5       3.1646      2.00000
      6       3.1646      2.00000
      7       4.2329      2.00000
      8       4.2329      2.00000
      9       5.9186      2.00000
     10       5.9186      2.00000
     11       7.9408     -0.00000
     12       7.9408     -0.00000
     13       9.6022     -0.00000
     14       9.6022     -0.00000
     15      11.0307     -0.00000
     16      11.0307     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8922      2.00000
      2      -2.6900      2.00000
      3      -1.4713      2.00000
      4       0.5391      2.00000
      5       2.0130      2.00000
      6       4.2191      2.00000
      7       4.6303      2.00000
      8       4.8709      2.00000
      9       6.0340      2.00000
     10       6.7357      2.05719
     11       8.4482     -0.00000
     12       8.5337     -0.00000
     13       9.7655     -0.00000
     14       9.9741     -0.00000
     15      10.1756     -0.00000
     16      11.1053     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7776      2.00000
      2      -2.5751      2.00000
      3      -1.5367      2.00000
      4       0.4942      2.00000
      5       2.1148      2.00000
      6       3.1395      2.00000
      7       4.5005      2.00000
      8       5.4298      2.00000
      9       5.8519      2.00000
     10       6.8782      1.51930
     11       7.4747     -0.00111
     12       9.0285     -0.00000
     13       9.7731     -0.00000
     14      10.1102     -0.00000
     15      10.3319     -0.00000
     16      11.4785     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4388      2.00000
      2      -2.2365      2.00000
      3      -1.8257      2.00000
      4       0.2666      2.00000
      5       2.3758      2.00000
      6       2.4283      2.00000
      7       3.8356      2.00000
      8       5.0027      2.00000
      9       5.1702      2.00000
     10       6.8543      1.67643
     11       7.5252     -0.00031
     12       9.2191     -0.00000
     13       9.5588     -0.00000
     14      10.4937     -0.00000
     15      11.2169     -0.00000
     16      11.9507     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8945      2.00000
      2      -2.4341      2.00000
      3      -1.6882      2.00000
      4      -0.2655      2.00000
      5       2.3355      2.00000
      6       2.8392      2.00000
      7       3.5746      2.00000
      8       3.9033      2.00000
      9       4.6613      2.00000
     10       5.7541      2.00000
     11       8.7151     -0.00000
     12       9.3215     -0.00000
     13      10.0356     -0.00000
     14      10.7574     -0.00000
     15      10.9488     -0.00000
     16      11.5781     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1904      2.00000
      2      -3.1904      2.00000
      3      -0.9910      2.00000
      4      -0.9910      2.00000
      5       2.8696      2.00000
      6       2.8696      2.00000
      7       3.3451      2.00000
      8       3.3451      2.00000
      9       4.8840      2.00000
     10       4.8840      2.00000
     11       9.6292     -0.00000
     12       9.6292     -0.00000
     13       9.9389     -0.00000
     14       9.9389     -0.00000
     15      11.3861     -0.00000
     16      11.3861     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4093      2.00000
      2      -2.5048      2.00000
      3      -2.2409      2.00000
      4      -0.1174      2.00000
      5       2.3417      2.00000
      6       4.1091      2.00000
      7       4.8010      2.00000
      8       5.4302      2.00000
      9       6.4399      2.00215
     10       7.2700     -0.04303
     11       7.4130     -0.00443
     12       7.5932     -0.00004
     13       9.1696     -0.00000
     14       9.3007     -0.00000
     15      10.0605     -0.00000
     16      11.7601     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3015      2.00000
      2      -2.4458      2.00000
      3      -2.1591      2.00000
      4      -0.0919      2.00000
      5       2.4292      2.00000
      6       3.5034      2.00000
      7       4.0610      2.00000
      8       5.4058      2.00000
      9       5.6176      2.00000
     10       7.0180      0.41383
     11       7.3657     -0.01093
     12       9.0764     -0.00000
     13       9.2463     -0.00000
     14       9.8088     -0.00000
     15      10.3525     -0.00000
     16      11.6827     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9881      2.00000
      2      -2.3740      2.00000
      3      -1.8822      2.00000
      4      -0.0919      2.00000
      5       2.3241      2.00000
      6       2.6831      2.00000
      7       3.7186      2.00000
      8       4.0397      2.00000
      9       4.7198      2.00000
     10       5.9917      2.00000
     11       8.8219     -0.00000
     12       9.1998     -0.00000
     13      10.1006     -0.00000
     14      10.6413     -0.00000
     15      10.9792     -0.00000
     16      11.6733     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5063      2.00000
      2      -2.5137      2.00000
      3      -1.4008      2.00000
      4      -0.3117      2.00000
      5       1.7838      2.00000
      6       2.7585      2.00000
      7       3.0112      2.00000
      8       3.4575      2.00000
      9       4.4241      2.00000
     10       4.8450      2.00000
     11       8.8037     -0.00000
     12       9.5535     -0.00000
     13      10.3697     -0.00000
     14      11.1879     -0.00000
     15      11.9570     -0.00000
     16      12.0606     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9506      2.00000
      2      -2.9506      2.00000
      3      -0.8122      2.00000
      4      -0.8122      2.00000
      5       1.9740      2.00000
      6       1.9740      2.00000
      7       3.3356      2.00000
      8       3.3356      2.00000
      9       4.2937      2.00000
     10       4.2937      2.00000
     11       8.9525     -0.00000
     12       8.9525     -0.00000
     13      11.4103     -0.00000
     14      11.4103     -0.00000
     15      11.8314     -0.00000
     16      11.8314     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0333      2.00000
      2      -2.9877      2.00000
      3      -2.0763      2.00000
      4      -0.4785      2.00000
      5       2.7324      2.00000
      6       3.5703      2.00000
      7       5.2557      2.00000
      8       6.2344      2.00001
      9       6.4283      2.00165
     10       6.4889      2.00604
     11       6.8747      1.54377
     12       8.2830     -0.00000
     13       8.6634     -0.00000
     14       8.7538     -0.00000
     15      10.0383     -0.00000
     16      11.9963     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9324      2.00000
      2      -2.9216      2.00000
      3      -1.9748      2.00000
      4      -0.4262      2.00000
      5       2.7770      2.00000
      6       3.6164      2.00000
      7       3.9423      2.00000
      8       4.7906      2.00000
      9       5.8152      2.00000
     10       6.9170      1.21960
     11       7.7949     -0.00000
     12       8.3773     -0.00000
     13       9.6688     -0.00000
     14       9.7526     -0.00000
     15      10.2769     -0.00000
     16      11.5189     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6453      2.00000
      2      -2.7659      2.00000
      3      -1.6818      2.00000
      4      -0.3278      2.00000
      5       2.5633      2.00000
      6       2.8506      2.00000
      7       3.3547      2.00000
      8       3.7664      2.00000
      9       4.6962      2.00000
     10       5.4885      2.00000
     11       9.3488     -0.00000
     12       9.8097     -0.00000
     13       9.9148     -0.00000
     14      10.2273     -0.00000
     15      10.7568     -0.00000
     16      11.9513     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2315      2.00000
      2      -2.6699      2.00000
      3      -1.2363      2.00000
      4      -0.3761      2.00000
      5       1.7320      2.00000
      6       2.2381      2.00000
      7       2.9296      2.00000
      8       3.7501      2.00000
      9       4.2080      2.00000
     10       4.4602      2.00000
     11       8.7689     -0.00000
     12       9.0898     -0.00000
     13      11.0687     -0.00000
     14      11.6589     -0.00000
     15      11.7142     -0.00000
     16      12.2193     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8348      2.00000
      2      -2.8348      2.00000
      3      -0.7322      2.00000
      4      -0.7322      2.00000
      5       1.6400      2.00000
      6       1.6400      2.00000
      7       3.2320      2.00000
      8       3.2320      2.00000
      9       4.2021      2.00000
     10       4.2021      2.00000
     11       8.6366     -0.00000
     12       8.6366     -0.00000
     13      11.6137     -0.00000
     14      11.6137     -0.00000
     15      12.4577      0.00000
     16      12.4577      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1748      2.00000
      2      -3.4111      2.00000
      3      -0.0216      2.00000
      4       1.0671      2.00000
      5       2.7939      2.00000
      6       3.7237      2.00000
      7       3.8436      2.00000
      8       4.9435      2.00000
      9       5.3499      2.00000
     10       6.5809      2.02799
     11       8.4327     -0.00000
     12       9.0546     -0.00000
     13      10.0896     -0.00000
     14      10.5272     -0.00000
     15      10.8908     -0.00000
     16      10.9616     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0558      2.00000
      2      -3.2927      2.00000
      3      -0.4214      2.00000
      4       0.8984      2.00000
      5       2.6518      2.00000
      6       3.7804      2.00000
      7       4.1180      2.00000
      8       4.9371      2.00000
      9       5.6638      2.00000
     10       6.3584      2.00028
     11       8.5411     -0.00000
     12       9.3053     -0.00000
     13       9.8702     -0.00000
     14       9.9398     -0.00000
     15      10.5270     -0.00000
     16      10.8917     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7013      2.00000
      2      -2.9403      2.00000
      3      -1.3357      2.00000
      4       0.2650      2.00000
      5       2.6726      2.00000
      6       4.1236      2.00000
      7       4.6267      2.00000
      8       5.1084      2.00000
      9       5.7698      2.00000
     10       6.2347      2.00001
     11       8.3195     -0.00000
     12       8.7070     -0.00000
     13       9.0026     -0.00000
     14       9.3166     -0.00000
     15      10.4601     -0.00000
     16      10.9434     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1197      2.00000
      2      -2.3729      2.00000
      3      -2.3637      2.00000
      4      -0.6649      2.00000
      5       3.0940      2.00000
      6       4.5369      2.00000
      7       4.7878      2.00000
      8       5.3248      2.00000
      9       5.8704      2.00000
     10       6.6635      2.06366
     11       7.1512     -0.05758
     12       7.6517     -0.00001
     13       8.5157     -0.00000
     14       9.3644     -0.00000
     15       9.4371     -0.00000
     16      10.5611     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3300      2.00000
      2      -3.3300      2.00000
      3      -1.5872      2.00000
      4      -1.5872      2.00000
      5       3.7782      2.00000
      6       3.7782      2.00000
      7       5.4579      2.00000
      8       5.4579      2.00000
      9       6.3930      2.00070
     10       6.3930      2.00070
     11       6.8587      1.64951
     12       6.8587      1.64951
     13       8.5693     -0.00000
     14       8.5693     -0.00000
     15       9.9650     -0.00000
     16       9.9650     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0326      2.00000
      2      -3.4012      2.00000
      3      -0.5670      2.00000
      4       1.1999      2.00000
      5       2.7233      2.00000
      6       4.0118      2.00000
      7       4.1177      2.00000
      8       5.0012      2.00000
      9       5.3882      2.00000
     10       6.1793      2.00000
     11       8.2261     -0.00000
     12       9.1953     -0.00000
     13       9.6410     -0.00000
     14      10.3829     -0.00000
     15      10.5720     -0.00000
     16      10.9532     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9150      2.00000
      2      -3.2828      2.00000
      3      -0.7873      2.00000
      4       0.9712      2.00000
      5       2.7229      2.00000
      6       3.2754      2.00000
      7       4.6759      2.00000
      8       5.1075      2.00000
      9       5.7583      2.00000
     10       6.2448      2.00001
     11       8.1437     -0.00000
     12       8.3331     -0.00000
     13      10.0347     -0.00000
     14      10.2108     -0.00000
     15      10.4010     -0.00000
     16      11.1636     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5654      2.00000
      2      -2.9304      2.00000
      3      -1.4377      2.00000
      4       0.2776      2.00000
      5       2.8867      2.00000
      6       3.0385      2.00000
      7       4.7210      2.00000
      8       5.4775      2.00000
      9       5.9455      2.00000
     10       6.5922      2.03242
     11       7.0518      0.21433
     12       8.6199     -0.00000
     13       9.1435     -0.00000
     14       9.7756     -0.00000
     15      10.4435     -0.00000
     16      11.3577     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9952      2.00000
      2      -2.3599      2.00000
      3      -2.3277      2.00000
      4      -0.6582      2.00000
      5       3.2764      2.00000
      6       3.4138      2.00000
      7       4.6288      2.00000
      8       5.1233      2.00000
      9       5.4685      2.00000
     10       6.8132      1.88260
     11       7.3980     -0.00598
     12       8.4396     -0.00000
     13       9.1243     -0.00000
     14       9.3397     -0.00000
     15       9.5553     -0.00000
     16      10.5905     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2312      2.00000
      2      -3.2312      2.00000
      3      -1.5783      2.00000
      4      -1.5783      2.00000
      5       3.9172      2.00000
      6       3.9172      2.00000
      7       4.1542      2.00000
      8       4.1542      2.00000
      9       6.1510      2.00000
     10       6.1510      2.00000
     11       8.3225     -0.00000
     12       8.3225     -0.00000
     13       8.8557     -0.00000
     14       8.8557     -0.00000
     15       9.8285     -0.00000
     16       9.8285     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6870      2.00000
      2      -3.2032      2.00000
      3      -1.4945      2.00000
      4       0.6844      2.00000
      5       2.8226      2.00000
      6       4.4256      2.00000
      7       4.6308      2.00000
      8       5.0668      2.00000
      9       5.6467      2.00000
     10       6.2898      2.00004
     11       8.2027     -0.00000
     12       8.3687     -0.00000
     13       8.4682     -0.00000
     14      10.2392     -0.00000
     15      10.3337     -0.00000
     16      11.4002     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5734      2.00000
      2      -3.0867      2.00000
      3      -1.5395      2.00000
      4       0.5637      2.00000
      5       2.9307      2.00000
      6       3.2790      2.00000
      7       4.4638      2.00000
      8       5.2385      2.00000
      9       6.0831      2.00000
     10       6.8185      1.86085
     11       7.1517     -0.05798
     12       8.3031     -0.00000
     13       9.1039     -0.00000
     14      10.0633     -0.00000
     15      10.5418     -0.00000
     16      11.7196     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2380      2.00000
      2      -2.7415      2.00000
      3      -1.7662      2.00000
      4       0.1248      2.00000
      5       2.4486      2.00000
      6       3.2455      2.00000
      7       3.9971      2.00000
      8       5.0666      2.00000
      9       5.0986      2.00000
     10       7.0375      0.29176
     11       7.7910     -0.00000
     12       8.5017     -0.00000
     13       8.9393     -0.00000
     14       9.7773     -0.00000
     15      11.2161     -0.00000
     16      11.5143     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7017      2.00000
      2      -2.3103      2.00000
      3      -2.1703      2.00000
      4      -0.6160      2.00000
      5       2.3173      2.00000
      6       3.6674      2.00000
      7       3.8370      2.00000
      8       4.1027      2.00000
      9       4.8481      2.00000
     10       5.9236      2.00000
     11       8.7987     -0.00000
     12       9.0599     -0.00000
     13       9.4014     -0.00000
     14       9.6560     -0.00000
     15      10.5772     -0.00000
     16      11.3090     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0163      2.00000
      2      -3.0163      2.00000
      3      -1.4431      2.00000
      4      -1.4431      2.00000
      5       2.8258      2.00000
      6       2.8258      2.00000
      7       4.1883      2.00000
      8       4.1883      2.00000
      9       4.9690      2.00000
     10       4.9690      2.00000
     11       9.1846     -0.00000
     12       9.1846     -0.00000
     13       9.8479     -0.00000
     14       9.8479     -0.00000
     15      10.5364     -0.00000
     16      10.5364     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1898      2.00000
      2      -2.8742      2.00000
      3      -2.3682      2.00000
      4      -0.1712      2.00000
      5       3.2775      2.00000
      6       4.2022      2.00000
      7       5.0240      2.00000
      8       5.7090      2.00000
      9       6.0648      2.00000
     10       6.9975      0.55875
     11       7.2378     -0.05768
     12       7.3639     -0.01130
     13       8.3673     -0.00000
     14       9.2202     -0.00000
     15       9.6097     -0.00000
     16      11.7856     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0836      2.00000
      2      -2.7653      2.00000
      3      -2.3262      2.00000
      4      -0.1707      2.00000
      5       3.3176      2.00000
      6       3.6838      2.00000
      7       4.2802      2.00000
      8       5.0874      2.00000
      9       5.5008      2.00000
     10       7.2685     -0.04369
     11       7.3996     -0.00580
     12       8.3340     -0.00000
     13       8.7303     -0.00000
     14       9.1624     -0.00000
     15      10.6158     -0.00000
     16      11.6057     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7759      2.00000
      2      -2.4698      2.00000
      3      -2.2350      2.00000
      4      -0.2588      2.00000
      5       2.4677      2.00000
      6       3.3427      2.00000
      7       3.9741      2.00000
      8       4.1434      2.00000
      9       4.5794      2.00000
     10       6.0559      2.00000
     11       8.5689     -0.00000
     12       9.1786     -0.00000
     13       9.6798     -0.00000
     14      10.1154     -0.00000
     15      10.9613     -0.00000
     16      11.2020     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3082      2.00000
      2      -2.4157      2.00000
      3      -1.8678      2.00000
      4      -0.6225      2.00000
      5       1.8493      2.00000
      6       2.7450      2.00000
      7       3.3706      2.00000
      8       4.1907      2.00000
      9       4.5915      2.00000
     10       4.8322      2.00000
     11       8.8612     -0.00000
     12       9.3888     -0.00000
     13       9.7408     -0.00000
     14      10.5714     -0.00000
     15      11.1482     -0.00000
     16      12.1560     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.7860      2.00000
      2      -2.7860      2.00000
      3      -1.2354      2.00000
      4      -1.2354      2.00000
      5       1.9853      2.00000
      6       1.9853      2.00000
      7       3.8135      2.00000
      8       3.8135      2.00000
      9       4.5117      2.00000
     10       4.5117      2.00000
     11       8.9752     -0.00000
     12       8.9752     -0.00000
     13      10.1511     -0.00000
     14      10.1511     -0.00000
     15      12.0356     -0.00000
     16      12.0356     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9242      2.00000
      2      -2.8382      2.00000
      3      -2.3843      2.00000
      4      -0.8514      2.00000
      5       3.1287      2.00000
      6       4.4643      2.00000
      7       5.3487      2.00000
      8       6.2796      2.00003
      9       6.4281      2.00164
     10       6.6780      2.06816
     11       6.8337      1.79001
     12       7.7872     -0.00000
     13       8.4672     -0.00000
     14       8.4774     -0.00000
     15       8.8833     -0.00000
     16      11.1796     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8229      2.00000
      2      -2.7702      2.00000
      3      -2.2867      2.00000
      4      -0.8012      2.00000
      5       3.1793      2.00000
      6       4.0474      2.00000
      7       4.4431      2.00000
      8       4.9865      2.00000
      9       5.5392      2.00000
     10       6.7192      2.06703
     11       7.8413     -0.00000
     12       8.4776     -0.00000
     13       8.7389     -0.00000
     14       9.3161     -0.00000
     15      10.0902     -0.00000
     16      11.0781     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5340      2.00000
      2      -2.6131      2.00000
      3      -2.0016      2.00000
      4      -0.7054      2.00000
      5       2.6359      2.00000
      6       3.3341      2.00000
      7       3.4547      2.00000
      8       4.2822      2.00000
      9       4.7563      2.00000
     10       5.2552      2.00000
     11       8.8829     -0.00000
     12       9.7663     -0.00000
     13       9.9462     -0.00000
     14      10.2783     -0.00000
     15      10.6272     -0.00000
     16      11.2911     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1154      2.00000
      2      -2.5265      2.00000
      3      -1.5617      2.00000
      4      -0.7411      2.00000
      5       1.8298      2.00000
      6       2.3613      2.00000
      7       3.1376      2.00000
      8       4.0184      2.00000
      9       4.2127      2.00000
     10       4.6804      2.00000
     11       8.9789     -0.00000
     12       9.6897     -0.00000
     13       9.9526     -0.00000
     14      10.8295     -0.00000
     15      11.6107     -0.00000
     16      12.0867     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7079      2.00000
      2      -2.7079      2.00000
      3      -1.0697      2.00000
      4      -1.0697      2.00000
      5       1.7475      2.00000
      6       1.7475      2.00000
      7       3.2908      2.00000
      8       3.2908      2.00000
      9       4.4697      2.00000
     10       4.4697      2.00000
     11       9.1540     -0.00000
     12       9.1540     -0.00000
     13      10.3559     -0.00000
     14      10.3559     -0.00000
     15      12.4844      0.00000
     16      12.4844      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3666      2.00000
      2      -2.4751      2.00000
      3      -2.1318      2.00000
      4      -0.7936      2.00000
      5       2.6507      2.00000
      6       4.8213      2.00000
      7       5.2449      2.00000
      8       5.4826      2.00000
      9       6.4159      2.00123
     10       7.5437     -0.00018
     11       7.5780     -0.00007
     12       7.7059     -0.00000
     13       8.5618     -0.00000
     14       8.6056     -0.00000
     15       9.2780     -0.00000
     16      10.4900     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2574      2.00000
      2      -2.3693      2.00000
      3      -2.1103      2.00000
      4      -0.7502      2.00000
      5       2.7435      2.00000
      6       3.5425      2.00000
      7       5.0892      2.00000
      8       5.4731      2.00000
      9       5.8042      2.00000
     10       6.8329      1.79420
     11       7.0789      0.09584
     12       8.9686     -0.00000
     13       9.2246     -0.00000
     14       9.4792     -0.00000
     15       9.8730     -0.00000
     16      10.5942     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9385      2.00000
      2      -2.1384      2.00000
      3      -2.0429      2.00000
      4      -0.6754      2.00000
      5       2.3856      2.00000
      6       3.0562      2.00000
      7       3.9631      2.00000
      8       4.3161      2.00000
      9       5.0604      2.00000
     10       5.6228      2.00000
     11       8.6852     -0.00000
     12       9.2965     -0.00000
     13       9.9396     -0.00000
     14      10.4551     -0.00000
     15      10.6698     -0.00000
     16      11.4271     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4433      2.00000
      2      -2.3536      2.00000
      3      -1.5881      2.00000
      4      -0.7363      2.00000
      5       1.9229      2.00000
      6       2.9912      2.00000
      7       3.2336      2.00000
      8       3.5633      2.00000
      9       4.2758      2.00000
     10       4.9307      2.00000
     11       9.3858     -0.00000
     12       9.9197     -0.00000
     13      10.2942     -0.00000
     14      10.4970     -0.00000
     15      11.0402     -0.00000
     16      12.0323     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8556      2.00000
      2      -2.8556      2.00000
      3      -1.0792      2.00000
      4      -1.0792      2.00000
      5       2.1833      2.00000
      6       2.1833      2.00000
      7       3.3128      2.00000
      8       3.3128      2.00000
      9       4.3537      2.00000
     10       4.3537      2.00000
     11       9.7544     -0.00000
     12       9.7544     -0.00000
     13      10.5889     -0.00000
     14      10.5889     -0.00000
     15      11.4485     -0.00000
     16      11.4485     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8243      2.00000
      2      -2.8795      2.00000
      3      -1.1823      2.00000
      4      -0.1121      2.00000
      5       2.3838      2.00000
      6       4.2707      2.00000
      7       4.5979      2.00000
      8       5.9374      2.00000
      9       6.1593      2.00000
     10       6.6249      2.04691
     11       8.7119     -0.00000
     12       8.7732     -0.00000
     13       9.1366     -0.00000
     14       9.4267     -0.00000
     15       9.5674     -0.00000
     16      10.3208     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7089      2.00000
      2      -2.7669      2.00000
      3      -1.2719      2.00000
      4      -0.1244      2.00000
      5       2.4874      2.00000
      6       3.2255      2.00000
      7       4.8208      2.00000
      8       5.7933      2.00000
      9       5.9909      2.00000
     10       7.1993     -0.07003
     11       7.4506     -0.00196
     12       8.4672     -0.00000
     13       9.4288     -0.00000
     14       9.7969     -0.00000
     15      10.3129     -0.00000
     16      10.6529     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3673      2.00000
      2      -2.4358      2.00000
      3      -1.6306      2.00000
      4      -0.2409      2.00000
      5       2.5234      2.00000
      6       2.8360      2.00000
      7       3.8519      2.00000
      8       5.3164      2.00000
      9       5.5913      2.00000
     10       6.4191      2.00133
     11       7.3927     -0.00664
     12       9.4986     -0.00000
     13       9.6846     -0.00000
     14       9.9602     -0.00000
     15      10.7243     -0.00000
     16      11.2622     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8163      2.00000
      2      -2.3039      2.00000
      3      -1.9114      2.00000
      4      -0.6282      2.00000
      5       2.5648      2.00000
      6       3.2036      2.00000
      7       3.6419      2.00000
      8       4.1774      2.00000
      9       4.7086      2.00000
     10       5.3404      2.00000
     11       8.5020     -0.00000
     12       9.9879     -0.00000
     13      10.0964     -0.00000
     14      10.5789     -0.00000
     15      10.6289     -0.00000
     16      10.9997     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0968      2.00000
      2      -3.0968      2.00000
      3      -1.2586      2.00000
      4      -1.2586      2.00000
      5       3.1275      2.00000
      6       3.1275      2.00000
      7       3.6896      2.00000
      8       3.6896      2.00000
      9       4.5165      2.00000
     10       4.5165      2.00000
     11       9.5838     -0.00000
     12       9.5838     -0.00000
     13      10.2003     -0.00000
     14      10.2003     -0.00000
     15      11.0641     -0.00000
     16      11.0641     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1038      2.00000
      2      -3.2296      2.00000
      3      -0.3132      2.00000
      4       0.6023      2.00000
      5       2.4686      2.00000
      6       3.9321      2.00000
      7       3.9509      2.00000
      8       5.5411      2.00000
      9       5.6616      2.00000
     10       6.6418      2.05465
     11       8.7693     -0.00000
     12       9.2290     -0.00000
     13       9.8278     -0.00000
     14      10.0363     -0.00000
     15      10.3024     -0.00000
     16      10.5475     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9854      2.00000
      2      -3.1130      2.00000
      3      -0.6083      2.00000
      4       0.5071      2.00000
      5       2.5058      2.00000
      6       3.3816      2.00000
      7       4.6106      2.00000
      8       4.8192      2.00000
      9       6.3458      2.00020
     10       6.6550      2.06036
     11       8.5235     -0.00000
     12       8.9869     -0.00000
     13       9.2302     -0.00000
     14       9.9541     -0.00000
     15      10.5056     -0.00000
     16      10.9532     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6332      2.00000
      2      -2.7672      2.00000
      3      -1.3838      2.00000
      4       0.1087      2.00000
      5       2.6458      2.00000
      6       3.3520      2.00000
      7       4.2733      2.00000
      8       5.5548      2.00000
      9       5.6237      2.00000
     10       7.0243      0.37243
     11       7.3474     -0.01494
     12       8.5733     -0.00000
     13       9.2871     -0.00000
     14       9.9441     -0.00000
     15      10.6181     -0.00000
     16      11.1658     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0571      2.00000
      2      -2.3515      2.00000
      3      -2.2062      2.00000
      4      -0.6294      2.00000
      5       3.0271      2.00000
      6       3.7736      2.00000
      7       4.3673      2.00000
      8       4.9203      2.00000
      9       5.5612      2.00000
     10       6.2389      2.00001
     11       6.9532      0.91551
     12       8.8357     -0.00000
     13       9.1147     -0.00000
     14       9.6938     -0.00000
     15      10.5087     -0.00000
     16      10.8598     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2798      2.00000
      2      -3.2798      2.00000
      3      -1.4654      2.00000
      4      -1.4654      2.00000
      5       3.6609      2.00000
      6       3.6609      2.00000
      7       4.6261      2.00000
      8       4.6261      2.00000
      9       5.3916      2.00000
     10       5.3916      2.00000
     11       7.7463     -0.00000
     12       7.7463     -0.00000
     13       9.9914     -0.00000
     14       9.9914     -0.00000
     15      10.1600     -0.00000
     16      10.1600     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7699      2.00000
      2      -4.1321      2.00000
      3       0.2738      2.00000
      4       0.8757      2.00000
      5       3.9226      2.00000
      6       4.0502      2.00000
      7       4.2212      2.00000
      8       4.6734      2.00000
      9       4.7783      2.00000
     10       6.0996      2.00000
     11       7.8296     -0.00000
     12       9.2122     -0.00000
     13       9.9607     -0.00000
     14      10.1270     -0.00000
     15      10.6334     -0.00000
     16      11.0927     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6511      2.00000
      2      -4.0133      2.00000
      3      -0.0917      2.00000
      4       0.5184      2.00000
      5       3.8892      2.00000
      6       3.9712      2.00000
      7       4.5260      2.00000
      8       4.7331      2.00000
      9       5.2194      2.00000
     10       6.2285      2.00001
     11       7.6548     -0.00001
     12       9.3371     -0.00000
     13       9.6624     -0.00000
     14       9.8964     -0.00000
     15      10.3662     -0.00000
     16      10.7574     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2972      2.00000
      2      -3.6597      2.00000
      3      -0.9646      2.00000
      4      -0.3404      2.00000
      5       4.0424      2.00000
      6       4.2390      2.00000
      7       4.9249      2.00000
      8       5.2009      2.00000
      9       5.8458      2.00000
     10       6.5896      2.03139
     11       7.1034      0.01955
     12       8.3989     -0.00000
     13       8.6938     -0.00000
     14       9.1128     -0.00000
     15       9.6609     -0.00000
     16      10.1809     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7173      2.00000
      2      -3.0801      2.00000
      3      -1.9819      2.00000
      4      -1.3494      2.00000
      5       4.5218      2.00000
      6       4.8082      2.00000
      7       5.4457      2.00000
      8       5.7631      2.00000
      9       6.1277      2.00000
     10       6.5635      2.02187
     11       7.0755      0.10878
     12       7.3712     -0.00991
     13       7.7969     -0.00000
     14       8.1620     -0.00000
     15       8.7156     -0.00000
     16       9.0415     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9312      2.00000
      2      -2.9312      2.00000
      3      -2.2953      2.00000
      4      -2.2953      2.00000
      5       5.2282      2.00000
      6       5.2282      2.00000
      7       5.5322      2.00000
      8       5.5322      2.00000
      9       6.3064      2.00006
     10       6.3064      2.00006
     11       7.1865     -0.07089
     12       7.1865     -0.07089
     13       7.8373     -0.00000
     14       7.8373     -0.00000
     15       8.1174     -0.00000
     16       8.1174     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5969      2.00000
      2      -4.1210      2.00000
      3      -0.3297      2.00000
      4       0.8238      2.00000
      5       3.9604      2.00000
      6       4.4219      2.00000
      7       4.4845      2.00000
      8       4.8067      2.00000
      9       5.0503      2.00000
     10       5.8745      2.00000
     11       7.1566     -0.06151
     12       9.3431     -0.00000
     13       9.7597     -0.00000
     14      10.2101     -0.00000
     15      10.3700     -0.00000
     16      10.9499     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4799      2.00000
      2      -4.0022      2.00000
      3      -0.5154      2.00000
      4       0.4892      2.00000
      5       3.5709      2.00000
      6       4.0845      2.00000
      7       4.4576      2.00000
      8       5.4286      2.00000
      9       5.7276      2.00000
     10       6.0206      2.00000
     11       7.0986      0.03214
     12       8.2840     -0.00000
     13       9.8611     -0.00000
     14       9.9187     -0.00000
     15      10.5298     -0.00000
     16      10.8620     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1324      2.00000
      2      -3.6485      2.00000
      3      -1.0944      2.00000
      4      -0.3440      2.00000
      5       3.2372      2.00000
      6       4.4416      2.00000
      7       4.4989      2.00000
      8       5.9813      2.00000
      9       6.3136      2.00008
     10       6.5014      2.00768
     11       6.7363      2.05670
     12       7.4126     -0.00446
     13       8.6558     -0.00000
     14       9.2885     -0.00000
     15      10.0836     -0.00000
     16      10.9821     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5670      2.00000
      2      -3.0692      2.00000
      3      -1.9396      2.00000
      4      -1.3429      2.00000
      5       3.5064      2.00000
      6       4.9054      2.00000
      7       5.0086      2.00000
      8       5.2579      2.00000
      9       6.2470      2.00001
     10       6.6197      2.04452
     11       6.7984      1.93611
     12       7.8497     -0.00000
     13       8.0364     -0.00000
     14       8.4630     -0.00000
     15       9.1830     -0.00000
     16      10.1092     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8136      2.00000
      2      -2.8136      2.00000
      3      -2.2853      2.00000
      4      -2.2853      2.00000
      5       4.2147      2.00000
      6       4.2147      2.00000
      7       5.4931      2.00000
      8       5.4931      2.00000
      9       5.9364      2.00000
     10       5.9364      2.00000
     11       7.5204     -0.00035
     12       7.5204     -0.00035
     13       8.3432     -0.00000
     14       8.3432     -0.00000
     15       9.0646     -0.00000
     16       9.0646     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2297      2.00000
      2      -3.9033      2.00000
      3      -1.2584      2.00000
      4       0.0806      2.00000
      5       4.3232      2.00000
      6       4.8591      2.00000
      7       5.0750      2.00000
      8       5.1581      2.00000
      9       5.7396      2.00000
     10       5.8351      2.00000
     11       6.4889      2.00605
     12       8.5289     -0.00000
     13       8.5905     -0.00000
     14       9.9148     -0.00000
     15      10.0963     -0.00000
     16      10.3438     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1172      2.00000
      2      -3.7865      2.00000
      3      -1.2866      2.00000
      4      -0.0523      2.00000
      5       3.6595      2.00000
      6       3.9946      2.00000
      7       4.7739      2.00000
      8       5.8880      2.00000
      9       6.0773      2.00000
     10       6.5737      2.02532
     11       6.7108      2.06961
     12       7.2707     -0.04271
     13       8.5881     -0.00000
     14      10.0628     -0.00000
     15      10.1936     -0.00000
     16      11.1196     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7858      2.00000
      2      -3.4400      2.00000
      3      -1.4601      2.00000
      4      -0.5211      2.00000
      5       2.7594      2.00000
      6       3.5725      2.00000
      7       4.9603      2.00000
      8       5.2573      2.00000
      9       6.1734      2.00000
     10       6.2788      2.00003
     11       6.8244      1.83486
     12       8.1629     -0.00000
     13       8.4119     -0.00000
     14       9.4412     -0.00000
     15      10.8279     -0.00000
     16      11.4923     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2589      2.00000
      2      -2.8783      2.00000
      3      -1.9234      2.00000
      4      -1.2916      2.00000
      5       2.5591      2.00000
      6       3.7406      2.00000
      7       3.9724      2.00000
      8       5.2686      2.00000
      9       5.5812      2.00000
     10       6.2500      2.00001
     11       6.8684      1.58689
     12       8.3968     -0.00000
     13       8.9884     -0.00000
     14       9.8227     -0.00000
     15      10.1651     -0.00000
     16      11.6098     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.5946      2.00000
      2      -2.5946      2.00000
      3      -2.1347      2.00000
      4      -2.1347      2.00000
      5       3.0265      2.00000
      6       3.0265      2.00000
      7       4.4138      2.00000
      8       4.4138      2.00000
      9       5.9131      2.00000
     10       5.9131      2.00000
     11       7.5788     -0.00007
     12       7.5788     -0.00007
     13       9.6475     -0.00000
     14       9.6475     -0.00000
     15      10.8411     -0.00000
     16      10.8411     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7525      2.00000
      2      -3.4900      2.00000
      3      -2.1153      2.00000
      4      -0.8635      2.00000
      5       4.7721      2.00000
      6       5.4253      2.00000
      7       5.5397      2.00000
      8       5.5694      2.00000
      9       5.8208      2.00000
     10       6.4649      2.00370
     11       6.6464      2.05672
     12       7.4639     -0.00144
     13       7.5201     -0.00035
     14       8.7219     -0.00000
     15       9.1730     -0.00000
     16       9.8173     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6473      2.00000
      2      -3.3783      2.00000
      3      -2.0709      2.00000
      4      -0.8642      2.00000
      5       4.0546      2.00000
      6       4.2562      2.00000
      7       5.1965      2.00000
      8       5.5837      2.00000
      9       5.7979      2.00000
     10       6.1717      2.00000
     11       7.0606      0.17182
     12       7.8339     -0.00000
     13       7.9577     -0.00000
     14       9.2223     -0.00000
     15       9.7530     -0.00000
     16      10.6485     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3432      2.00000
      2      -3.0508      2.00000
      3      -1.9919      2.00000
      4      -0.9500      2.00000
      5       2.8545      2.00000
      6       3.2647      2.00000
      7       4.1945      2.00000
      8       5.3444      2.00000
      9       5.4167      2.00000
     10       6.0819      2.00000
     11       6.5726      2.02494
     12       8.9680     -0.00000
     13       9.2637     -0.00000
     14       9.9492     -0.00000
     15      10.9747     -0.00000
     16      11.3561     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8852      2.00000
      2      -2.5355      2.00000
      3      -2.0470      2.00000
      4      -1.2996      2.00000
      5       2.1830      2.00000
      6       2.9079      2.00000
      7       3.0467      2.00000
      8       4.2252      2.00000
      9       5.7192      2.00000
     10       6.0976      2.00000
     11       7.0659      0.14821
     12       8.4646     -0.00000
     13      10.0131     -0.00000
     14      10.7403     -0.00000
     15      11.3162     -0.00000
     16      12.1063     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3862      2.00000
      2      -2.3862      2.00000
      3      -1.8983      2.00000
      4      -1.8983      2.00000
      5       2.2664      2.00000
      6       2.2664      2.00000
      7       3.3364      2.00000
      8       3.3364      2.00000
      9       6.0036      2.00000
     10       6.0036      2.00000
     11       7.7338     -0.00000
     12       7.7338     -0.00000
     13      10.2684     -0.00000
     14      10.2684     -0.00000
     15      12.1696     -0.00000
     16      12.1696     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6168      2.00000
      2      -3.0058      2.00000
      3      -2.3321      2.00000
      4      -1.6276      2.00000
      5       4.4659      2.00000
      6       5.6001      2.00000
      7       6.0671      2.00000
      8       6.1157      2.00000
      9       6.2203      2.00000
     10       6.6649      2.06415
     11       7.1841     -0.07078
     12       7.1918     -0.07081
     13       7.4072     -0.00498
     14       7.8267     -0.00000
     15       8.1714     -0.00000
     16       9.0912     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5139      2.00000
      2      -2.9021      2.00000
      3      -2.2754      2.00000
      4      -1.5747      2.00000
      5       4.1883      2.00000
      6       4.5871      2.00000
      7       4.9156      2.00000
      8       5.4174      2.00000
      9       5.8544      2.00000
     10       6.6166      2.04307
     11       6.6837      2.06943
     12       8.1322     -0.00000
     13       8.4891     -0.00000
     14       8.7077     -0.00000
     15       9.4123     -0.00000
     16       9.8009     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2190      2.00000
      2      -2.6045      2.00000
      3      -2.1508      2.00000
      4      -1.4640      2.00000
      5       2.9462      2.00000
      6       3.4942      2.00000
      7       3.9063      2.00000
      8       4.5597      2.00000
      9       5.0013      2.00000
     10       6.4988      2.00732
     11       6.9505      0.93810
     12       8.6677     -0.00000
     13      10.0075     -0.00000
     14      10.0737     -0.00000
     15      10.9662     -0.00000
     16      11.3064     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7856      2.00000
      2      -2.1661      2.00000
      3      -2.1117      2.00000
      4      -1.4533      2.00000
      5       2.1709      2.00000
      6       2.7185      2.00000
      7       2.8006      2.00000
      8       3.4238      2.00000
      9       5.4116      2.00000
     10       6.3068      2.00007
     11       7.4135     -0.00438
     12       8.4289     -0.00000
     13      10.4737     -0.00000
     14      11.3719     -0.00000
     15      11.4475     -0.00000
     16      12.1805     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3454      2.00000
      2      -2.3454      2.00000
      3      -1.7118      2.00000
      4      -1.7118      2.00000
      5       2.1290      2.00000
      6       2.1290      2.00000
      7       2.7379      2.00000
      8       2.7379      2.00000
      9       5.9044      2.00000
     10       5.9044      2.00000
     11       7.9540     -0.00000
     12       7.9540     -0.00000
     13      10.8051     -0.00000
     14      10.8051     -0.00000
     15      12.1455     -0.00000
     16      12.1455     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0649      2.00000
      2      -3.0742      2.00000
      3      -1.6058      2.00000
      4      -1.5549      2.00000
      5       4.0389      2.00000
      6       5.0802      2.00000
      7       5.5216      2.00000
      8       5.9957      2.00000
      9       6.5778      2.02682
     10       7.1886     -0.07091
     11       7.4287     -0.00318
     12       7.6833     -0.00000
     13       7.9312     -0.00000
     14       8.0876     -0.00000
     15       8.2672     -0.00000
     16       8.8727     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9545      2.00000
      2      -2.9693      2.00000
      3      -1.5983      2.00000
      4      -1.5056      2.00000
      5       3.7741      2.00000
      6       4.1661      2.00000
      7       4.7789      2.00000
      8       6.0305      2.00000
      9       6.2154      2.00000
     10       6.8802      1.50505
     11       7.2731     -0.04162
     12       7.6442     -0.00001
     13       8.1268     -0.00000
     14       8.6229     -0.00000
     15       9.6312     -0.00000
     16      10.1623     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6310      2.00000
      2      -2.6672      2.00000
      3      -1.6538      2.00000
      4      -1.4085      2.00000
      5       2.7254      2.00000
      6       3.4588      2.00000
      7       4.4152      2.00000
      8       4.6543      2.00000
      9       4.9162      2.00000
     10       6.9555      0.89662
     11       7.4233     -0.00357
     12       8.1192     -0.00000
     13       9.0181     -0.00000
     14      10.4040     -0.00000
     15      10.6753     -0.00000
     16      11.6048     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1245      2.00000
      2      -2.2163      2.00000
      3      -1.9508      2.00000
      4      -1.4294      2.00000
      5       2.3296      2.00000
      6       2.7458      2.00000
      7       3.4953      2.00000
      8       3.5303      2.00000
      9       5.0805      2.00000
     10       6.4147      2.00120
     11       7.7797     -0.00000
     12       8.2268     -0.00000
     13      10.2477     -0.00000
     14      11.0824     -0.00000
     15      11.6745     -0.00000
     16      11.8188     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5106      2.00000
      2      -2.5106      2.00000
      3      -1.7317      2.00000
      4      -1.7317      2.00000
      5       2.6558      2.00000
      6       2.6558      2.00000
      7       2.7969      2.00000
      8       2.7969      2.00000
      9       5.7231      2.00000
     10       5.7231      2.00000
     11       8.1047     -0.00000
     12       8.1047     -0.00000
     13      11.1294     -0.00000
     14      11.1294     -0.00000
     15      11.5941     -0.00000
     16      11.5941     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4887      2.00000
      2      -3.5536      2.00000
      3      -0.7890      2.00000
      4      -0.6197      2.00000
      5       3.7979      2.00000
      6       4.5717      2.00000
      7       4.7603      2.00000
      8       5.4363      2.00000
      9       5.9761      2.00000
     10       7.0729      0.11875
     11       7.9184     -0.00000
     12       8.1476     -0.00000
     13       8.8992     -0.00000
     14       9.0263     -0.00000
     15       9.3181     -0.00000
     16       9.6415     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3728      2.00000
      2      -3.4414      2.00000
      3      -0.8382      2.00000
      4      -0.6992      2.00000
      5       3.5229      2.00000
      6       3.9490      2.00000
      7       4.2784      2.00000
      8       5.8507      2.00000
      9       6.7281      2.06260
     10       7.2371     -0.05800
     11       7.5880     -0.00005
     12       7.8199     -0.00000
     13       8.0847     -0.00000
     14       8.4232     -0.00000
     15      10.2793     -0.00000
     16      10.8187     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0291      2.00000
      2      -3.1115      2.00000
      3      -1.2071      2.00000
      4      -0.8797      2.00000
      5       2.9643      2.00000
      6       3.3094      2.00000
      7       4.2660      2.00000
      8       5.5788      2.00000
      9       5.9418      2.00000
     10       7.0394      0.28104
     11       7.2850     -0.03634
     12       7.9318     -0.00000
     13       8.3538     -0.00000
     14       9.1553     -0.00000
     15      11.1455     -0.00000
     16      11.4570     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4733      2.00000
      2      -2.5888      2.00000
      3      -1.9256      2.00000
      4      -1.2956      2.00000
      5       3.0258      2.00000
      6       3.0826      2.00000
      7       4.3392      2.00000
      8       4.6025      2.00000
      9       5.0117      2.00000
     10       6.4438      2.00235
     11       7.5673     -0.00009
     12       8.2828     -0.00000
     13       8.8040     -0.00000
     14      10.3868     -0.00000
     15      10.5468     -0.00000
     16      11.7582     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7430      2.00000
      2      -2.7430      2.00000
      3      -1.9359      2.00000
      4      -1.9359      2.00000
      5       3.4374      2.00000
      6       3.4374      2.00000
      7       3.7276      2.00000
      8       3.7276      2.00000
      9       5.6100      2.00000
     10       5.6100      2.00000
     11       8.0370     -0.00000
     12       8.0370     -0.00000
     13       9.6525     -0.00000
     14       9.6525     -0.00000
     15      11.3545     -0.00000
     16      11.3545     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7328      2.00000
      2      -3.9369      2.00000
      3       0.0389      2.00000
      4       0.2729      2.00000
      5       3.7780      2.00000
      6       4.1822      2.00000
      7       4.2731      2.00000
      8       4.9949      2.00000
      9       5.1806      2.00000
     10       6.5250      2.01177
     11       8.1801     -0.00000
     12       8.9006     -0.00000
     13       9.5274     -0.00000
     14       9.9993     -0.00000
     15      10.0237     -0.00000
     16      10.5136     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6143      2.00000
      2      -3.8202      2.00000
      3      -0.2188      2.00000
      4       0.0568      2.00000
      5       3.7125      2.00000
      6       3.9072      2.00000
      7       4.1772      2.00000
      8       4.9011      2.00000
      9       6.1947      2.00000
     10       6.6817      2.06903
     11       7.9201     -0.00000
     12       8.5556     -0.00000
     13       8.8996     -0.00000
     14       9.4389     -0.00000
     15      10.2107     -0.00000
     16      10.9435     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2616      2.00000
      2      -3.4736      2.00000
      3      -0.9938      2.00000
      4      -0.4933      2.00000
      5       3.6001      2.00000
      6       3.7973      2.00000
      7       4.3629      2.00000
      8       5.5500      2.00000
      9       6.4462      2.00248
     10       7.0651      0.15146
     11       7.4459     -0.00218
     12       7.7939     -0.00000
     13       7.9410     -0.00000
     14       8.9378     -0.00000
     15       9.9867     -0.00000
     16      11.3683     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6843      2.00000
      2      -2.9106      2.00000
      3      -1.9712      2.00000
      4      -1.3043      2.00000
      5       3.8049      2.00000
      6       4.2715      2.00000
      7       4.9004      2.00000
      8       5.4613      2.00000
      9       5.8548      2.00000
     10       6.5752      2.02589
     11       6.9798      0.69593
     12       7.6148     -0.00002
     13       8.3690     -0.00000
     14       8.7444     -0.00000
     15       8.9848     -0.00000
     16      10.7164     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9047      2.00000
      2      -2.9047      2.00000
      3      -2.1631      2.00000
      4      -2.1631      2.00000
      5       4.4568      2.00000
      6       4.4568      2.00000
      7       5.0451      2.00000
      8       5.0451      2.00000
      9       5.7355      2.00000
     10       5.7355      2.00000
     11       7.5213     -0.00034
     12       7.5213     -0.00034
     13       8.2565     -0.00000
     14       8.2565     -0.00000
     15       9.7044     -0.00000
     16       9.7044     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.654 -67.108   0.026   0.009  -0.000   0.042   0.014  -0.000
-67.108 115.991  -0.043  -0.014   0.000  -0.069  -0.023   0.000
  0.026  -0.043   9.164  -0.000  -0.000  14.594  -0.000  -0.000
  0.009  -0.014  -0.000   9.165   0.000  -0.000  14.596   0.000
 -0.000   0.000  -0.000   0.000   9.165  -0.000   0.000  14.595
  0.042  -0.069  14.594  -0.000  -0.000  23.250  -0.000  -0.000
  0.014  -0.023  -0.000  14.596   0.000  -0.000  23.253   0.000
 -0.000   0.000  -0.000   0.000  14.595  -0.000   0.000  23.252
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.005
 -0.000   0.000   0.001   0.003   0.000   0.002   0.006   0.000
  0.001  -0.001  -0.002   0.001   0.000  -0.003   0.002   0.000
  0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000   0.002
  0.001  -0.001  -0.004  -0.000  -0.000  -0.006  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.974   0.005  -0.091  -0.037   0.000   0.016   0.008   0.000   0.000  -0.001  -0.003  -0.000   0.001
  0.005   0.006   0.039   0.014  -0.000  -0.009  -0.004   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.091   0.039   2.634  -0.000   0.000  -0.662   0.003   0.000   0.000   0.023  -0.042   0.000  -0.011
 -0.037   0.014  -0.000   2.448   0.000   0.003  -0.603  -0.000   0.000   0.027   0.012   0.000  -0.000
  0.000   0.000   0.000   0.000   2.641   0.000   0.000  -0.673   0.094   0.000   0.000   0.020  -0.000
  0.016  -0.009  -0.662   0.003   0.000   0.197  -0.002   0.000   0.000  -0.006   0.011   0.000   0.003
  0.008  -0.004   0.003  -0.603   0.000  -0.002   0.176   0.000   0.000  -0.006  -0.003   0.000   0.001
  0.000   0.000  -0.000   0.000  -0.673   0.000   0.000   0.202  -0.023   0.000   0.000  -0.005   0.000
  0.000   0.000   0.000   0.000   0.094   0.000   0.000  -0.023   0.021   0.000   0.000  -0.001   0.000
 -0.001   0.000   0.023   0.027  -0.000  -0.006  -0.006   0.000   0.000   0.006   0.001   0.000   0.000
 -0.003   0.000  -0.042   0.012   0.000   0.011  -0.003   0.000   0.000   0.001   0.019   0.000  -0.000
  0.000   0.000   0.000   0.000   0.020   0.000  -0.000  -0.005  -0.001   0.000   0.000   0.006  -0.000
  0.001  -0.000  -0.011  -0.000   0.000   0.003   0.001   0.000   0.000   0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0101: real time    0.0101
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.87928    -7.87928    -7.87928
  Ewald    -214.24869  -220.24049  -221.76234     0.00000    -4.28857    -0.00000
  Hartree     7.74780     5.77064     7.29163    -0.00000    -0.96714    -0.00000
  E(xc)     -80.01697   -80.01957   -79.67441     0.00000    -0.09680    -0.00000
  Local    -101.69125   -94.45548   -93.68973     0.00000     4.53607    -0.00000
  n-local   331.77716   331.81644   328.92113    -0.33598     0.49284    -0.79379
  augment   -68.81786   -68.90673   -68.48012     0.00000    -0.18965    -0.00000
  Kinetic   133.27314   134.12586   135.10028     0.74145     0.61914    -0.21363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14406     0.21140    -0.17284     0.00000     0.10590     0.00000
  in kB       1.90707     2.79853    -2.28808     0.00000     1.40188     0.00000
  external pressure =        0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.03
      direct lattice vectors                 reciprocal lattice vectors
     4.307858584  0.000000000  0.000000000     0.232133897  0.000000000  0.000000000
     0.000000000  4.395930384 -0.826161218     0.000000000  0.226537033 -0.005034096
     0.000000000  0.141429100  6.364385865     0.000000000  0.029406783  0.156470875

  length of vectors
     4.307858584  4.472890150  6.365957086     0.232133897  0.226592960  0.159210218


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.361E-13 0.556E+01 0.132E+01   -.101E-14 -.927E+01 -.258E+01   0.000E+00 0.380E+01 0.135E+01   -.965E-15 -.495E-04 0.626E-04
   -.187E-13 -.530E+01 -.909E+00   0.125E-14 0.821E+01 0.990E+00   0.000E+00 -.300E+01 -.206E+00   0.981E-15 0.717E-04 0.507E-04
   -.404E-13 0.530E+01 0.909E+00   0.127E-14 -.821E+01 -.990E+00   0.000E+00 0.300E+01 0.206E+00   -.116E-14 -.717E-04 -.507E-04
   -.161E-13 -.556E+01 -.132E+01   -.158E-14 0.927E+01 0.258E+01   0.000E+00 -.380E+01 -.135E+01   0.801E-15 0.495E-04 -.626E-04
 -----------------------------------------------------------------------------------------------
   -.111E-12 0.323E-07 0.166E-04   -.767E-16 0.000E+00 0.888E-15   0.000E+00 0.000E+00 0.000E+00   -.345E-15 0.772E-11 -.989E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23089      3.32074      3.92759         0.000000      0.101042      0.082148
      1.07696      0.96231      4.84870         0.000000     -0.090151     -0.123975
      3.23089      3.57505      0.68952         0.000000      0.090151      0.123975
      1.07696      1.21662      1.61063         0.000000     -0.101042     -0.082148
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.20958625 eV

  energy  without entropy=      -16.21068151  energy(sigma->0) =      -16.20995134
 
 d Force = 0.5020141E-04[ 0.494E-04, 0.510E-04]  d Energy = 0.8755114E-07 0.501E-04
 d Force = 0.1775754E-02[ 0.172E-02, 0.183E-02]  d Ewald  = 0.5466131E-01-0.529E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    3.8177: real time    3.8637


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0040: real time    0.0055
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.8961: real time    0.8986
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9119: real time    0.9159

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.3361785E-02  (-0.3281178E-02)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2042420 magnetization 

 Broyden mixing:
  rms(total) = 0.67889E-02    rms(broyden)= 0.67885E-02
  rms(prec ) = 0.14102E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86976251
  Ewald energy   TEWEN  =      -655.86617070
  -Hartree energ DENC   =       -20.88137642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66496875
  PAW double counting   =      1120.49965795     -904.86265894
  entropy T*S    EENTRO =         0.00093354
  eigenvalues    EBANDS =        36.62861423
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21294804 eV

  energy without entropy =      -16.21388158  energy(sigma->0) =      -16.21325922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9985: real time    1.0125
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0121: real time    1.0351

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.7994078E-04  (-0.1211909E-03)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2045956 magnetization 

 Broyden mixing:
  rms(total) = 0.41078E-02    rms(broyden)= 0.41078E-02
  rms(prec ) = 0.85551E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
  1.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86976251
  Ewald energy   TEWEN  =      -655.86617070
  -Hartree energ DENC   =       -20.90732613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66735903
  PAW double counting   =      1121.22877460     -905.59224512
  entropy T*S    EENTRO =         0.00100645
  eigenvalues    EBANDS =        36.65743078
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21286810 eV

  energy without entropy =      -16.21387455  energy(sigma->0) =      -16.21320358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9513: real time    0.9560
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9783

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.1006452E-03  (-0.1836811E-04)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2038671 magnetization 

 Broyden mixing:
  rms(total) = 0.70919E-03    rms(broyden)= 0.70918E-03
  rms(prec ) = 0.11191E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5861
  0.9475  2.2247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86976251
  Ewald energy   TEWEN  =      -655.86617070
  -Hartree energ DENC   =       -20.94207164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67132876
  PAW double counting   =      1120.18458066     -904.54873340
  entropy T*S    EENTRO =         0.00110352
  eigenvalues    EBANDS =        36.69683181
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21276745 eV

  energy without entropy =      -16.21387097  energy(sigma->0) =      -16.21313529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6781: real time    0.6813
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6918: real time    0.7047

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2952904E-06  (-0.1228922E-05)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2037066 magnetization 

 Broyden mixing:
  rms(total) = 0.45831E-03    rms(broyden)= 0.45831E-03
  rms(prec ) = 0.58321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5139
  2.2811  1.1303  1.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86976251
  Ewald energy   TEWEN  =      -655.86617070
  -Hartree energ DENC   =       -20.94627799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67184220
  PAW double counting   =      1120.31009250     -904.67393760
  entropy T*S    EENTRO =         0.00111012
  eigenvalues    EBANDS =        36.70123708
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21276775 eV

  energy without entropy =      -16.21387787  energy(sigma->0) =      -16.21313779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5917: real time    0.5950
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5963: real time    0.6085

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1648162E-06  (-0.1258724E-06)
 number of electron      19.9999994 magnetization 
 augmentation part       -3.2037066 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86976251
  Ewald energy   TEWEN  =      -655.86617070
  -Hartree energ DENC   =       -20.94708074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67189957
  PAW double counting   =      1120.57430716     -904.93775104
  entropy T*S    EENTRO =         0.00110802
  eigenvalues    EBANDS =        36.70169790
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.21276791 eV

  energy without entropy =      -16.21387593  energy(sigma->0) =      -16.21313725


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9407       2 -85.9931       3 -85.9931       4 -85.9407
 
 
 
 E-fermi :   6.9316     XC(G=0):  -9.5724     alpha+bet :-11.8176


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3227      2.00000
      2      -3.0268      2.00000
      3      -0.1646      2.00000
      4       0.8256      2.00000
      5       2.6887      2.00000
      6       3.6770      2.00000
      7       3.6926      2.00000
      8       4.7201      2.00000
      9       5.6021      2.00000
     10       6.2987      2.00007
     11       8.9602     -0.00000
     12       9.7976     -0.00000
     13      10.1257     -0.00000
     14      10.4500     -0.00000
     15      10.6729     -0.00000
     16      10.9107     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2040      2.00000
      2      -2.9089      2.00000
      3      -0.5703      2.00000
      4       0.8131      2.00000
      5       2.4133      2.00000
      6       3.7778      2.00000
      7       3.8918      2.00000
      8       4.7619      2.00000
      9       5.7724      2.00000
     10       6.1145      2.00000
     11       9.1985     -0.00000
     12       9.7223     -0.00000
     13      10.1088     -0.00000
     14      10.1448     -0.00000
     15      10.3884     -0.00000
     16      10.6322     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8504      2.00000
      2      -2.5581      2.00000
      3      -1.4895      2.00000
      4       0.4976      2.00000
      5       2.1311      2.00000
      6       4.1521      2.00000
      7       4.3549      2.00000
      8       4.6038      2.00000
      9       5.9340      2.00000
     10       6.1483      2.00000
     11       8.3874     -0.00000
     12       8.4899     -0.00000
     13       9.9694     -0.00000
     14      10.0772     -0.00000
     15      10.4942     -0.00000
     16      11.2268     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2702      2.00000
      2      -2.5264      2.00000
      3      -1.9848      2.00000
      4      -0.3178      2.00000
      5       2.4400      2.00000
      6       3.8981      2.00000
      7       4.7797      2.00000
      8       5.0027      2.00000
      9       6.2249      2.00001
     10       6.5333      2.01644
     11       7.2187     -0.06081
     12       7.3340     -0.01536
     13       9.0857     -0.00000
     14       9.2379     -0.00000
     15      10.8742     -0.00000
     16      11.4348     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4823      2.00000
      2      -3.4823      2.00000
      3      -1.2155      2.00000
      4      -1.2155      2.00000
      5       3.0974      2.00000
      6       3.0974      2.00000
      7       5.4122      2.00000
      8       5.4122      2.00000
      9       6.2853      2.00005
     10       6.2853      2.00005
     11       6.9180      1.11482
     12       6.9180      1.11482
     13       8.6931     -0.00000
     14       8.6931     -0.00000
     15      11.2535     -0.00000
     16      11.2535     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2164      2.00000
      2      -2.9397      2.00000
      3      -0.5934      2.00000
      4       0.8370      2.00000
      5       2.2950      2.00000
      6       3.8209      2.00000
      7       3.9526      2.00000
      8       5.0537      2.00000
      9       5.7108      2.00000
     10       6.2450      2.00001
     11       9.0986     -0.00000
     12       9.6959     -0.00000
     13       9.8236     -0.00000
     14      10.1959     -0.00000
     15      10.4902     -0.00000
     16      10.5709     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0987      2.00000
      2      -2.8225      2.00000
      3      -0.8497      2.00000
      4       0.7888      2.00000
      5       2.2216      2.00000
      6       3.2130      2.00000
      7       4.6033      2.00000
      8       4.8149      2.00000
      9       5.7181      2.00000
     10       6.5877      2.03541
     11       8.2126     -0.00000
     12       9.7836     -0.00000
     13       9.9341     -0.00000
     14      10.0803     -0.00000
     15      10.2961     -0.00000
     16      11.0150     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7487      2.00000
      2      -2.4744      2.00000
      3      -1.5637      2.00000
      4       0.4542      2.00000
      5       2.1982      2.00000
      6       3.0680      2.00000
      7       4.2787      2.00000
      8       5.3049      2.00000
      9       5.6477      2.00000
     10       6.7600      2.00685
     11       7.2124     -0.06323
     12       9.0407     -0.00000
     13       9.8926     -0.00000
     14      10.1667     -0.00000
     15      10.5549     -0.00000
     16      11.5047     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1769      2.00000
      2      -2.4960      2.00000
      3      -1.9079      2.00000
      4      -0.2965      2.00000
      5       2.5336      2.00000
      6       3.4457      2.00000
      7       3.8601      2.00000
      8       5.2057      2.00000
      9       5.3158      2.00000
     10       6.5903      2.03652
     11       7.1058     -0.01216
     12       8.9452     -0.00000
     13       9.0068     -0.00000
     14      10.1132     -0.00000
     15      10.7364     -0.00000
     16      11.3216     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4079      2.00000
      2      -3.4079      2.00000
      3      -1.1550      2.00000
      4      -1.1550      2.00000
      5       3.1525      2.00000
      6       3.1525      2.00000
      7       4.2113      2.00000
      8       4.2113      2.00000
      9       5.9107      2.00000
     10       5.9107      2.00000
     11       7.9135     -0.00000
     12       7.9135     -0.00000
     13       9.5945     -0.00000
     14       9.5945     -0.00000
     15      11.0290     -0.00000
     16      11.0290     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9046      2.00000
      2      -2.6926      2.00000
      3      -1.4918      2.00000
      4       0.5423      2.00000
      5       1.9966      2.00000
      6       4.1969      2.00000
      7       4.6078      2.00000
      8       4.8465      2.00000
      9       6.0180      2.00000
     10       6.7185      2.06133
     11       8.4232     -0.00000
     12       8.4965     -0.00000
     13       9.7571     -0.00000
     14       9.9703     -0.00000
     15      10.1828     -0.00000
     16      11.0884     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7904      2.00000
      2      -2.5779      2.00000
      3      -1.5580      2.00000
      4       0.4958      2.00000
      5       2.0980      2.00000
      6       3.1235      2.00000
      7       4.4858      2.00000
      8       5.4077      2.00000
      9       5.8213      2.00000
     10       6.8565      1.58867
     11       7.4585     -0.00124
     12       9.0147     -0.00000
     13       9.7754     -0.00000
     14      10.0733     -0.00000
     15      10.3430     -0.00000
     16      11.4619     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4527      2.00000
      2      -2.2402      2.00000
      3      -1.8480      2.00000
      4       0.2641      2.00000
      5       2.3614      2.00000
      6       2.4136      2.00000
      7       3.8308      2.00000
      8       4.9810      2.00000
      9       5.1461      2.00000
     10       6.8409      1.68702
     11       7.4986     -0.00046
     12       9.2147     -0.00000
     13       9.5518     -0.00000
     14      10.5052     -0.00000
     15      11.1757     -0.00000
     16      11.9587     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9102      2.00000
      2      -2.4551      2.00000
      3      -1.6930      2.00000
      4      -0.2711      2.00000
      5       2.3245      2.00000
      6       2.8226      2.00000
      7       3.5676      2.00000
      8       3.8866      2.00000
      9       4.6459      2.00000
     10       5.7456      2.00000
     11       8.6834     -0.00000
     12       9.3214     -0.00000
     13      10.0324     -0.00000
     14      10.7429     -0.00000
     15      10.9252     -0.00000
     16      11.5781     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2087      2.00000
      2      -3.2087      2.00000
      3      -0.9968      2.00000
      4      -0.9968      2.00000
      5       2.8571      2.00000
      6       2.8571      2.00000
      7       3.3299      2.00000
      8       3.3299      2.00000
      9       4.8770      2.00000
     10       4.8770      2.00000
     11       9.6172     -0.00000
     12       9.6172     -0.00000
     13       9.9157     -0.00000
     14       9.9157     -0.00000
     15      11.3860     -0.00000
     16      11.3860     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4266      2.00000
      2      -2.5141      2.00000
      3      -2.2478      2.00000
      4      -0.1155      2.00000
      5       2.3262      2.00000
      6       4.0931      2.00000
      7       4.7735      2.00000
      8       5.4044      2.00000
      9       6.4223      2.00188
     10       7.2526     -0.04568
     11       7.3828     -0.00642
     12       7.5745     -0.00005
     13       9.1633     -0.00000
     14       9.2802     -0.00000
     15      10.0817     -0.00000
     16      11.7536     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3192      2.00000
      2      -2.4569      2.00000
      3      -2.1656      2.00000
      4      -0.0909      2.00000
      5       2.4133      2.00000
      6       3.4825      2.00000
      7       4.0460      2.00000
      8       5.3860      2.00000
      9       5.6000      2.00000
     10       6.9894      0.53275
     11       7.3546     -0.01082
     12       9.0531     -0.00000
     13       9.2206     -0.00000
     14       9.8105     -0.00000
     15      10.3664     -0.00000
     16      11.6663     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0067      2.00000
      2      -2.3898      2.00000
      3      -1.8879      2.00000
      4      -0.0937      2.00000
      5       2.3097      2.00000
      6       2.6665      2.00000
      7       3.7096      2.00000
      8       4.0250      2.00000
      9       4.6993      2.00000
     10       5.9845      2.00000
     11       8.7886     -0.00000
     12       9.2007     -0.00000
     13      10.1002     -0.00000
     14      10.6511     -0.00000
     15      10.9441     -0.00000
     16      11.6544     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5263      2.00000
      2      -2.5337      2.00000
      3      -1.4070      2.00000
      4      -0.3169      2.00000
      5       1.7744      2.00000
      6       2.7488      2.00000
      7       2.9973      2.00000
      8       3.4492      2.00000
      9       4.4026      2.00000
     10       4.8390      2.00000
     11       8.8072     -0.00000
     12       9.5547     -0.00000
     13      10.3391     -0.00000
     14      11.1998     -0.00000
     15      11.9561     -0.00000
     16      12.0255     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9717      2.00000
      2      -2.9717      2.00000
      3      -0.8188      2.00000
      4      -0.8188      2.00000
      5       1.9661      2.00000
      6       1.9661      2.00000
      7       3.3255      2.00000
      8       3.3255      2.00000
      9       4.2799      2.00000
     10       4.2799      2.00000
     11       8.9555     -0.00000
     12       8.9555     -0.00000
     13      11.4025     -0.00000
     14      11.4025     -0.00000
     15      11.8153     -0.00000
     16      11.8153     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0583      2.00000
      2      -2.9908      2.00000
      3      -2.0823      2.00000
      4      -0.4752      2.00000
      5       2.7099      2.00000
      6       3.5640      2.00000
      7       5.2193      2.00000
      8       6.2009      2.00000
      9       6.4172      2.00167
     10       6.4665      2.00488
     11       6.8590      1.57192
     12       8.2695     -0.00000
     13       8.6360     -0.00000
     14       8.7479     -0.00000
     15      10.0629     -0.00000
     16      11.9954     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9577      2.00000
      2      -2.9259      2.00000
      3      -1.9811      2.00000
      4      -0.4238      2.00000
      5       2.7555      2.00000
      6       3.6079      2.00000
      7       3.9133      2.00000
      8       4.7804      2.00000
      9       5.7959      2.00000
     10       6.9103      1.17862
     11       7.7561     -0.00000
     12       8.3558     -0.00000
     13       9.6669     -0.00000
     14       9.7311     -0.00000
     15      10.2927     -0.00000
     16      11.5120     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6709      2.00000
      2      -2.7742      2.00000
      3      -1.6887      2.00000
      4      -0.3282      2.00000
      5       2.5415      2.00000
      6       2.8345      2.00000
      7       3.3482      2.00000
      8       3.7533      2.00000
      9       4.6758      2.00000
     10       5.4868      2.00000
     11       9.3451     -0.00000
     12       9.7704     -0.00000
     13       9.9187     -0.00000
     14      10.2012     -0.00000
     15      10.7741     -0.00000
     16      11.9280     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2569      2.00000
      2      -2.6855      2.00000
      3      -1.2437      2.00000
      4      -0.3805      2.00000
      5       1.7191      2.00000
      6       2.2345      2.00000
      7       2.9216      2.00000
      8       3.7339      2.00000
      9       4.1843      2.00000
     10       4.4573      2.00000
     11       8.7687     -0.00000
     12       9.0979     -0.00000
     13      11.0880     -0.00000
     14      11.6355     -0.00000
     15      11.6722     -0.00000
     16      12.2165     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8575      2.00000
      2      -2.8575      2.00000
      3      -0.7391      2.00000
      4      -0.7391      2.00000
      5       1.6343      2.00000
      6       1.6343      2.00000
      7       3.2264      2.00000
      8       3.2264      2.00000
      9       4.1822      2.00000
     10       4.1822      2.00000
     11       8.6425     -0.00000
     12       8.6425     -0.00000
     13      11.6314     -0.00000
     14      11.6314     -0.00000
     15      12.4177      0.00000
     16      12.4177      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1839      2.00000
      2      -3.4143      2.00000
      3      -0.0535      2.00000
      4       1.0695      2.00000
      5       2.7647      2.00000
      6       3.7094      2.00000
      7       3.8248      2.00000
      8       4.9388      2.00000
      9       5.3344      2.00000
     10       6.5544      2.02270
     11       8.4398     -0.00000
     12       9.0245     -0.00000
     13      10.0728     -0.00000
     14      10.4967     -0.00000
     15      10.8872     -0.00000
     16      10.9470     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0653      2.00000
      2      -3.2962      2.00000
      3      -0.4504      2.00000
      4       0.8965      2.00000
      5       2.6304      2.00000
      6       3.7659      2.00000
      7       4.0961      2.00000
      8       4.9315      2.00000
      9       5.6478      2.00000
     10       6.3334      2.00020
     11       8.5480     -0.00000
     12       9.2699     -0.00000
     13       9.8426     -0.00000
     14       9.9309     -0.00000
     15      10.5133     -0.00000
     16      10.8769     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7118      2.00000
      2      -2.9448      2.00000
      3      -1.3593      2.00000
      4       0.2564      2.00000
      5       2.6630      2.00000
      6       4.1072      2.00000
      7       4.6008      2.00000
      8       5.0983      2.00000
      9       5.7563      2.00000
     10       6.2141      2.00000
     11       8.2959     -0.00000
     12       8.6928     -0.00000
     13       8.9914     -0.00000
     14       9.3112     -0.00000
     15      10.4420     -0.00000
     16      10.9424     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1321      2.00000
      2      -2.3914      2.00000
      3      -2.3698      2.00000
      4      -0.6742      2.00000
      5       3.0879      2.00000
      6       4.5221      2.00000
      7       4.7703      2.00000
      8       5.2940      2.00000
      9       5.8612      2.00000
     10       6.6435      2.06041
     11       7.1351     -0.05372
     12       7.6260     -0.00001
     13       8.5069     -0.00000
     14       9.3654     -0.00000
     15       9.4257     -0.00000
     16      10.5669     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3451      2.00000
      2      -3.3451      2.00000
      3      -1.5949      2.00000
      4      -1.5949      2.00000
      5       3.7703      2.00000
      6       3.7703      2.00000
      7       5.4301      2.00000
      8       5.4301      2.00000
      9       6.3741      2.00058
     10       6.3741      2.00058
     11       6.8458      1.65692
     12       6.8458      1.65692
     13       8.5552     -0.00000
     14       8.5552     -0.00000
     15       9.9713     -0.00000
     16       9.9713     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0430      2.00000
      2      -3.4036      2.00000
      3      -0.5920      2.00000
      4       1.1954      2.00000
      5       2.7009      2.00000
      6       3.9917      2.00000
      7       4.0987      2.00000
      8       4.9921      2.00000
      9       5.3736      2.00000
     10       6.1609      2.00000
     11       8.2384     -0.00000
     12       9.1551     -0.00000
     13       9.6142     -0.00000
     14      10.3589     -0.00000
     15      10.5642     -0.00000
     16      10.9466     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9258      2.00000
      2      -3.2854      2.00000
      3      -0.8123      2.00000
      4       0.9638      2.00000
      5       2.7048      2.00000
      6       3.2612      2.00000
      7       4.6704      2.00000
      8       5.0813      2.00000
      9       5.7357      2.00000
     10       6.2305      2.00001
     11       8.1179     -0.00000
     12       8.3450     -0.00000
     13      10.0111     -0.00000
     14      10.1848     -0.00000
     15      10.3965     -0.00000
     16      11.1450     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5772      2.00000
      2      -2.9339      2.00000
      3      -1.4609      2.00000
      4       0.2674      2.00000
      5       2.8758      2.00000
      6       3.0255      2.00000
      7       4.7163      2.00000
      8       5.4530      2.00000
      9       5.9142      2.00000
     10       6.5731      2.02945
     11       7.0379      0.22620
     12       8.6296     -0.00000
     13       9.1282     -0.00000
     14       9.7804     -0.00000
     15      10.4089     -0.00000
     16      11.3528     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0089      2.00000
      2      -2.3682      2.00000
      3      -2.3441      2.00000
      4      -0.6675      2.00000
      5       3.2681      2.00000
      6       3.3985      2.00000
      7       4.6182      2.00000
      8       5.1008      2.00000
      9       5.4533      2.00000
     10       6.7923      1.91724
     11       7.3747     -0.00749
     12       8.4306     -0.00000
     13       9.1251     -0.00000
     14       9.3328     -0.00000
     15       9.5378     -0.00000
     16      10.5894     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2475      2.00000
      2      -3.2475      2.00000
      3      -1.5854      2.00000
      4      -1.5854      2.00000
      5       3.9060      2.00000
      6       3.9060      2.00000
      7       4.1377      2.00000
      8       4.1377      2.00000
      9       6.1354      2.00000
     10       6.1354      2.00000
     11       8.2938     -0.00000
     12       8.2938     -0.00000
     13       8.8482     -0.00000
     14       8.8482     -0.00000
     15       9.8335     -0.00000
     16       9.8335     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7003      2.00000
      2      -3.2057      2.00000
      3      -1.5116      2.00000
      4       0.6739      2.00000
      5       2.8100      2.00000
      6       4.4024      2.00000
      7       4.6143      2.00000
      8       5.0505      2.00000
      9       5.6321      2.00000
     10       6.2732      2.00003
     11       8.2182     -0.00000
     12       8.3475     -0.00000
     13       8.4347     -0.00000
     14      10.2254     -0.00000
     15      10.3068     -0.00000
     16      11.3795     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5870      2.00000
      2      -3.0894      2.00000
      3      -1.5576      2.00000
      4       0.5526      2.00000
      5       2.9174      2.00000
      6       3.2623      2.00000
      7       4.4578      2.00000
      8       5.2218      2.00000
      9       6.0536      2.00000
     10       6.7989      1.89290
     11       7.1340     -0.05271
     12       8.3169     -0.00000
     13       9.0856     -0.00000
     14      10.0290     -0.00000
     15      10.5375     -0.00000
     16      11.6987     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2527      2.00000
      2      -2.7452      2.00000
      3      -1.7865      2.00000
      4       0.1134      2.00000
      5       2.4374      2.00000
      6       3.2306      2.00000
      7       3.9947      2.00000
      8       5.0457      2.00000
      9       5.0828      2.00000
     10       7.0175      0.34174
     11       7.7670     -0.00000
     12       8.5030     -0.00000
     13       8.9319     -0.00000
     14       9.7832     -0.00000
     15      11.1919     -0.00000
     16      11.5013     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7181      2.00000
      2      -2.3295      2.00000
      3      -2.1769      2.00000
      4      -0.6258      2.00000
      5       2.3083      2.00000
      6       3.6505      2.00000
      7       3.8251      2.00000
      8       4.0994      2.00000
      9       4.8280      2.00000
     10       5.9077      2.00000
     11       8.8070     -0.00000
     12       9.0369     -0.00000
     13       9.4068     -0.00000
     14       9.6460     -0.00000
     15      10.5799     -0.00000
     16      11.2748     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0349      2.00000
      2      -3.0349      2.00000
      3      -1.4505      2.00000
      4      -1.4505      2.00000
      5       2.8154      2.00000
      6       2.8154      2.00000
      7       4.1760      2.00000
      8       4.1760      2.00000
      9       4.9542      2.00000
     10       4.9542      2.00000
     11       9.1939     -0.00000
     12       9.1939     -0.00000
     13       9.8434     -0.00000
     14       9.8434     -0.00000
     15      10.5103     -0.00000
     16      10.5103     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2088      2.00000
      2      -2.8781      2.00000
      3      -2.3772      2.00000
      4      -0.1788      2.00000
      5       3.2603      2.00000
      6       4.2015      2.00000
      7       4.9945      2.00000
      8       5.6834      2.00000
      9       6.0488      2.00000
     10       6.9779      0.61954
     11       7.2237     -0.05875
     12       7.3361     -0.01484
     13       8.3848     -0.00000
     14       9.2065     -0.00000
     15       9.5823     -0.00000
     16      11.7785     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1028      2.00000
      2      -2.7697      2.00000
      3      -2.3363      2.00000
      4      -0.1790      2.00000
      5       3.3012      2.00000
      6       3.6630      2.00000
      7       4.2772      2.00000
      8       5.0717      2.00000
      9       5.4849      2.00000
     10       7.2408     -0.05111
     11       7.3812     -0.00662
     12       8.3352     -0.00000
     13       8.7259     -0.00000
     14       9.1348     -0.00000
     15      10.6033     -0.00000
     16      11.5993     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7959      2.00000
      2      -2.4766      2.00000
      3      -2.2472      2.00000
      4      -0.2687      2.00000
      5       2.4521      2.00000
      6       3.3340      2.00000
      7       3.9624      2.00000
      8       4.1298      2.00000
      9       4.5687      2.00000
     10       6.0418      2.00000
     11       8.5826     -0.00000
     12       9.1465     -0.00000
     13       9.6702     -0.00000
     14      10.1177     -0.00000
     15      10.9276     -0.00000
     16      11.1930     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3293      2.00000
      2      -2.4338      2.00000
      3      -1.8753      2.00000
      4      -0.6328      2.00000
      5       1.8402      2.00000
      6       2.7375      2.00000
      7       3.3672      2.00000
      8       4.1731      2.00000
      9       4.5769      2.00000
     10       4.8188      2.00000
     11       8.8712     -0.00000
     12       9.3986     -0.00000
     13       9.7512     -0.00000
     14      10.5580     -0.00000
     15      11.1275     -0.00000
     16      12.1190     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8072      2.00000
      2      -2.8072      2.00000
      3      -1.2442      2.00000
      4      -1.2442      2.00000
      5       1.9790      2.00000
      6       1.9790      2.00000
      7       3.8099      2.00000
      8       3.8099      2.00000
      9       4.4899      2.00000
     10       4.4899      2.00000
     11       8.9856     -0.00000
     12       8.9856     -0.00000
     13      10.1634     -0.00000
     14      10.1634     -0.00000
     15      11.9953     -0.00000
     16      11.9953     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9475      2.00000
      2      -2.8423      2.00000
      3      -2.3933      2.00000
      4      -0.8521      2.00000
      5       3.1183      2.00000
      6       4.4556      2.00000
      7       5.3143      2.00000
      8       6.2509      2.00002
      9       6.4099      2.00141
     10       6.6544      2.06455
     11       6.8218      1.79139
     12       7.7670     -0.00000
     13       8.4594     -0.00000
     14       8.4657     -0.00000
     15       8.8854     -0.00000
     16      11.1752     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8464      2.00000
      2      -2.7753      2.00000
      3      -2.2962      2.00000
      4      -0.8028      2.00000
      5       3.1685      2.00000
      6       4.0203      2.00000
      7       4.4351      2.00000
      8       4.9754      2.00000
      9       5.5179      2.00000
     10       6.7087      2.06659
     11       7.8082     -0.00000
     12       8.4651     -0.00000
     13       8.7377     -0.00000
     14       9.3056     -0.00000
     15      10.0701     -0.00000
     16      11.0740     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5580      2.00000
      2      -2.6219      2.00000
      3      -2.0120      2.00000
      4      -0.7098      2.00000
      5       2.6161      2.00000
      6       3.3250      2.00000
      7       3.4481      2.00000
      8       4.2738      2.00000
      9       4.7334      2.00000
     10       5.2495      2.00000
     11       8.8971     -0.00000
     12       9.7557     -0.00000
     13       9.9265     -0.00000
     14      10.2572     -0.00000
     15      10.6170     -0.00000
     16      11.2779     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1395      2.00000
      2      -2.5420      2.00000
      3      -1.5727      2.00000
      4      -0.7495      2.00000
      5       1.8177      2.00000
      6       2.3570      2.00000
      7       3.1352      2.00000
      8       4.0092      2.00000
      9       4.2032      2.00000
     10       4.6599      2.00000
     11       8.9867     -0.00000
     12       9.6983     -0.00000
     13       9.9612     -0.00000
     14      10.8343     -0.00000
     15      11.5751     -0.00000
     16      12.0481     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7298      2.00000
      2      -2.7298      2.00000
      3      -1.0805      2.00000
      4      -1.0805      2.00000
      5       1.7418      2.00000
      6       1.7418      2.00000
      7       3.2898      2.00000
      8       3.2898      2.00000
      9       4.4508      2.00000
     10       4.4508      2.00000
     11       9.1598     -0.00000
     12       9.1598     -0.00000
     13      10.3681     -0.00000
     14      10.3681     -0.00000
     15      12.4485      0.00000
     16      12.4485      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3814      2.00000
      2      -2.4869      2.00000
      3      -2.1459      2.00000
      4      -0.7905      2.00000
      5       2.6449      2.00000
      6       4.7965      2.00000
      7       5.2231      2.00000
      8       5.4622      2.00000
      9       6.3926      2.00093
     10       7.5238     -0.00023
     11       7.5523     -0.00010
     12       7.6793     -0.00000
     13       8.5443     -0.00000
     14       8.6016     -0.00000
     15       9.2862     -0.00000
     16      10.4932     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2725      2.00000
      2      -2.3814      2.00000
      3      -2.1254      2.00000
      4      -0.7483      2.00000
      5       2.7370      2.00000
      6       3.5243      2.00000
      7       5.0746      2.00000
      8       5.4492      2.00000
      9       5.7819      2.00000
     10       6.8170      1.81507
     11       7.0592      0.12722
     12       8.9571     -0.00000
     13       9.2184     -0.00000
     14       9.4540     -0.00000
     15       9.8711     -0.00000
     16      10.5908     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9547      2.00000
      2      -2.1562      2.00000
      3      -2.0554      2.00000
      4      -0.6770      2.00000
      5       2.3728      2.00000
      6       3.0485      2.00000
      7       3.9516      2.00000
      8       4.3003      2.00000
      9       5.0511      2.00000
     10       5.6048      2.00000
     11       8.6583     -0.00000
     12       9.3043     -0.00000
     13       9.9468     -0.00000
     14      10.4522     -0.00000
     15      10.6502     -0.00000
     16      11.3923     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4611      2.00000
      2      -2.3738      2.00000
      3      -1.6008      2.00000
      4      -0.7436      2.00000
      5       1.9136      2.00000
      6       2.9791      2.00000
      7       3.2303      2.00000
      8       3.5542      2.00000
      9       4.2756      2.00000
     10       4.9085      2.00000
     11       9.3891     -0.00000
     12       9.9194     -0.00000
     13      10.2708     -0.00000
     14      10.5035     -0.00000
     15      11.0372     -0.00000
     16      11.9965     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8752      2.00000
      2      -2.8752      2.00000
      3      -1.0909      2.00000
      4      -1.0909      2.00000
      5       2.1737      2.00000
      6       2.1737      2.00000
      7       3.3133      2.00000
      8       3.3133      2.00000
      9       4.3388      2.00000
     10       4.3388      2.00000
     11       9.7543     -0.00000
     12       9.7543     -0.00000
     13      10.5958     -0.00000
     14      10.5958     -0.00000
     15      11.4164     -0.00000
     16      11.4164     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8351      2.00000
      2      -2.8874      2.00000
      3      -1.2052      2.00000
      4      -0.1106      2.00000
      5       2.3761      2.00000
      6       4.2502      2.00000
      7       4.5778      2.00000
      8       5.9177      2.00000
      9       6.1328      2.00000
     10       6.6044      2.04285
     11       8.6801     -0.00000
     12       8.7461     -0.00000
     13       9.1255     -0.00000
     14       9.4227     -0.00000
     15       9.5596     -0.00000
     16      10.3341     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7201      2.00000
      2      -2.7751      2.00000
      3      -1.2952      2.00000
      4      -0.1245      2.00000
      5       2.4792      2.00000
      6       3.2107      2.00000
      7       4.8077      2.00000
      8       5.7653      2.00000
      9       5.9676      2.00000
     10       7.1745     -0.07088
     11       7.4313     -0.00233
     12       8.4512     -0.00000
     13       9.4234     -0.00000
     14       9.8013     -0.00000
     15      10.2976     -0.00000
     16      10.6452     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3796      2.00000
      2      -2.4447      2.00000
      3      -1.6536      2.00000
      4      -0.2455      2.00000
      5       2.5116      2.00000
      6       2.8267      2.00000
      7       3.8463      2.00000
      8       5.2984      2.00000
      9       5.5695      2.00000
     10       6.4019      2.00116
     11       7.3709     -0.00805
     12       9.4788     -0.00000
     13       9.6794     -0.00000
     14       9.9653     -0.00000
     15      10.7379     -0.00000
     16      11.2244     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8305      2.00000
      2      -2.3242      2.00000
      3      -1.9213      2.00000
      4      -0.6376      2.00000
      5       2.5521      2.00000
      6       3.1982      2.00000
      7       3.6362      2.00000
      8       4.1598      2.00000
      9       4.7027      2.00000
     10       5.3240      2.00000
     11       8.4773     -0.00000
     12       9.9839     -0.00000
     13      10.0976     -0.00000
     14      10.5691     -0.00000
     15      10.6050     -0.00000
     16      10.9946     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1136      2.00000
      2      -3.1136      2.00000
      3      -1.2693      2.00000
      4      -1.2693      2.00000
      5       3.1134      2.00000
      6       3.1134      2.00000
      7       3.6859      2.00000
      8       3.6859      2.00000
      9       4.5056      2.00000
     10       4.5056      2.00000
     11       9.5584     -0.00000
     12       9.5584     -0.00000
     13      10.2001     -0.00000
     14      10.2001     -0.00000
     15      11.0579     -0.00000
     16      11.0579     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1130      2.00000
      2      -3.2347      2.00000
      3      -0.3436      2.00000
      4       0.6048      2.00000
      5       2.4518      2.00000
      6       3.9133      2.00000
      7       3.9348      2.00000
      8       5.5239      2.00000
      9       5.6486      2.00000
     10       6.6108      2.04575
     11       8.7652     -0.00000
     12       9.2013     -0.00000
     13       9.8121     -0.00000
     14      10.0042     -0.00000
     15      10.3000     -0.00000
     16      10.5501     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9950      2.00000
      2      -3.1184      2.00000
      3      -0.6368      2.00000
      4       0.5065      2.00000
      5       2.4904      2.00000
      6       3.3663      2.00000
      7       4.5996      2.00000
      8       4.8002      2.00000
      9       6.3204      2.00014
     10       6.6346      2.05662
     11       8.4956     -0.00000
     12       8.9803     -0.00000
     13       9.2230     -0.00000
     14       9.9293     -0.00000
     15      10.5004     -0.00000
     16      10.9486     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6439      2.00000
      2      -2.7734      2.00000
      3      -1.4077      2.00000
      4       0.1018      2.00000
      5       2.6362      2.00000
      6       3.3355      2.00000
      7       4.2679      2.00000
      8       5.5272      2.00000
      9       5.6082      2.00000
     10       7.0019      0.44376
     11       7.3284     -0.01682
     12       8.5595     -0.00000
     13       9.2882     -0.00000
     14       9.9139     -0.00000
     15      10.6247     -0.00000
     16      11.1646     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0696      2.00000
      2      -2.3705      2.00000
      3      -2.2137      2.00000
      4      -0.6390      2.00000
      5       3.0219      2.00000
      6       3.7551      2.00000
      7       4.3568      2.00000
      8       4.9137      2.00000
      9       5.5308      2.00000
     10       6.2236      2.00001
     11       6.9388      0.93894
     12       8.8103     -0.00000
     13       9.0976     -0.00000
     14       9.6954     -0.00000
     15      10.5163     -0.00000
     16      10.8470     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2951      2.00000
      2      -3.2951      2.00000
      3      -1.4744      2.00000
      4      -1.4744      2.00000
      5       3.6548      2.00000
      6       3.6548      2.00000
      7       4.6027      2.00000
      8       4.6027      2.00000
      9       5.3820      2.00000
     10       5.3820      2.00000
     11       7.7249     -0.00000
     12       7.7249     -0.00000
     13       9.9763     -0.00000
     14       9.9763     -0.00000
     15      10.1619     -0.00000
     16      10.1619     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7778      2.00000
      2      -4.1381      2.00000
      3       0.2482      2.00000
      4       0.8544      2.00000
      5       3.9138      2.00000
      6       4.0377      2.00000
      7       4.2033      2.00000
      8       4.6614      2.00000
      9       4.7617      2.00000
     10       6.1017      2.00000
     11       7.8211     -0.00000
     12       9.1882     -0.00000
     13       9.9526     -0.00000
     14      10.0997     -0.00000
     15      10.6119     -0.00000
     16      11.0707     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6593      2.00000
      2      -4.0197      2.00000
      3      -0.1161      2.00000
      4       0.4980      2.00000
      5       3.8860      2.00000
      6       3.9607      2.00000
      7       4.5094      2.00000
      8       4.7167      2.00000
      9       5.1971      2.00000
     10       6.2293      2.00001
     11       7.6460     -0.00001
     12       9.3188     -0.00000
     13       9.6488     -0.00000
     14       9.8815     -0.00000
     15      10.3399     -0.00000
     16      10.7295     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3065      2.00000
      2      -3.6670      2.00000
      3      -0.9855      2.00000
      4      -0.3581      2.00000
      5       4.0442      2.00000
      6       4.2283      2.00000
      7       4.9111      2.00000
      8       5.1767      2.00000
      9       5.8179      2.00000
     10       6.5873      2.03526
     11       7.0966      0.00767
     12       8.3844     -0.00000
     13       8.6852     -0.00000
     14       9.1010     -0.00000
     15       9.6339     -0.00000
     16      10.1507     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7283      2.00000
      2      -3.0892      2.00000
      3      -1.9988      2.00000
      4      -1.3639      2.00000
      5       4.5239      2.00000
      6       4.7947      2.00000
      7       5.4278      2.00000
      8       5.7397      2.00000
      9       6.1113      2.00000
     10       6.5463      2.02013
     11       7.0685      0.09104
     12       7.3615     -0.00957
     13       7.7883     -0.00000
     14       8.1427     -0.00000
     15       8.7016     -0.00000
     16       9.0137     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9448      2.00000
      2      -2.9448      2.00000
      3      -2.3067      2.00000
      4      -2.3067      2.00000
      5       5.2250      2.00000
      6       5.2250      2.00000
      7       5.5143      2.00000
      8       5.5143      2.00000
      9       6.2874      2.00005
     10       6.2874      2.00005
     11       7.1722     -0.07077
     12       7.1722     -0.07077
     13       7.8249     -0.00000
     14       7.8249     -0.00000
     15       8.0985     -0.00000
     16       8.0985     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6066      2.00000
      2      -4.1262      2.00000
      3      -0.3492      2.00000
      4       0.7993      2.00000
      5       3.9569      2.00000
      6       4.4022      2.00000
      7       4.4684      2.00000
      8       4.7910      2.00000
      9       5.0312      2.00000
     10       5.8820      2.00000
     11       7.1545     -0.06659
     12       9.3093     -0.00000
     13       9.7390     -0.00000
     14      10.1791     -0.00000
     15      10.3595     -0.00000
     16      10.9263     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4899      2.00000
      2      -4.0077      2.00000
      3      -0.5356      2.00000
      4       0.4665      2.00000
      5       3.5585      2.00000
      6       4.0795      2.00000
      7       4.4459      2.00000
      8       5.4113      2.00000
      9       5.7025      2.00000
     10       6.0231      2.00000
     11       7.0947      0.01206
     12       8.2645     -0.00000
     13       9.8337     -0.00000
     14       9.9037     -0.00000
     15      10.5068     -0.00000
     16      10.8326     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1434      2.00000
      2      -3.6551      2.00000
      3      -1.1144      2.00000
      4      -0.3626      2.00000
      5       3.2286      2.00000
      6       4.4315      2.00000
      7       4.4904      2.00000
      8       5.9637      2.00000
      9       6.3126      2.00011
     10       6.4735      2.00561
     11       6.7309      2.05092
     12       7.3957     -0.00497
     13       8.6317     -0.00000
     14       9.2856     -0.00000
     15      10.0779     -0.00000
     16      10.9472     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5797      2.00000
      2      -3.0775      2.00000
      3      -1.9574      2.00000
      4      -1.3572      2.00000
      5       3.4978      2.00000
      6       4.8985      2.00000
      7       4.9898      2.00000
      8       5.2440      2.00000
      9       6.2415      2.00001
     10       6.5921      2.03732
     11       6.8035      1.87469
     12       7.8337     -0.00000
     13       8.0092     -0.00000
     14       8.4623     -0.00000
     15       9.1726     -0.00000
     16      10.0750     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8286      2.00000
      2      -2.8286      2.00000
      3      -2.2962      2.00000
      4      -2.2962      2.00000
      5       4.2034      2.00000
      6       4.2034      2.00000
      7       5.4814      2.00000
      8       5.4814      2.00000
      9       5.9199      2.00000
     10       5.9199      2.00000
     11       7.5228     -0.00024
     12       7.5228     -0.00024
     13       8.3301     -0.00000
     14       8.3301     -0.00000
     15       9.0316     -0.00000
     16       9.0316     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2426      2.00000
      2      -3.9090      2.00000
      3      -1.2706      2.00000
      4       0.0595      2.00000
      5       4.3192      2.00000
      6       4.8358      2.00000
      7       5.0590      2.00000
      8       5.1433      2.00000
      9       5.7161      2.00000
     10       5.8451      2.00000
     11       6.4870      2.00729
     12       8.5129     -0.00000
     13       8.5628     -0.00000
     14       9.8904     -0.00000
     15      10.0578     -0.00000
     16      10.3276     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1304      2.00000
      2      -3.7926      2.00000
      3      -1.3001      2.00000
      4      -0.0732      2.00000
      5       3.6434      2.00000
      6       3.9860      2.00000
      7       4.7628      2.00000
      8       5.9011      2.00000
      9       6.0694      2.00000
     10       6.5596      2.02447
     11       6.6818      2.07074
     12       7.2526     -0.04565
     13       8.5629     -0.00000
     14      10.0483     -0.00000
     15      10.1674     -0.00000
     16      11.0927     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7999      2.00000
      2      -3.4472      2.00000
      3      -1.4765      2.00000
      4      -0.5401      2.00000
      5       2.7496      2.00000
      6       3.5621      2.00000
      7       4.9491      2.00000
      8       5.2444      2.00000
      9       6.1809      2.00000
     10       6.2812      2.00004
     11       6.7994      1.89091
     12       8.1441     -0.00000
     13       8.3799     -0.00000
     14       9.4346     -0.00000
     15      10.8307     -0.00000
     16      11.4613     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2745      2.00000
      2      -2.8873      2.00000
      3      -1.9416      2.00000
      4      -1.3069      2.00000
      5       2.5530      2.00000
      6       3.7279      2.00000
      7       3.9626      2.00000
      8       5.2512      2.00000
      9       5.5714      2.00000
     10       6.2432      2.00001
     11       6.8752      1.45667
     12       8.3939     -0.00000
     13       8.9755     -0.00000
     14       9.7879     -0.00000
     15      10.1719     -0.00000
     16      11.5789     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6118      2.00000
      2      -2.6118      2.00000
      3      -2.1466      2.00000
      4      -2.1466      2.00000
      5       3.0199      2.00000
      6       3.0199      2.00000
      7       4.3976      2.00000
      8       4.3976      2.00000
      9       5.9039      2.00000
     10       5.9039      2.00000
     11       7.5836     -0.00004
     12       7.5836     -0.00004
     13       9.6450     -0.00000
     14       9.6450     -0.00000
     15      10.8074     -0.00000
     16      10.8074     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7701      2.00000
      2      -3.4993      2.00000
      3      -2.1202      2.00000
      4      -0.8778      2.00000
      5       4.7629      2.00000
      6       5.3979      2.00000
      7       5.5476      2.00000
      8       5.5488      2.00000
      9       5.8301      2.00000
     10       6.4359      2.00255
     11       6.6268      2.05313
     12       7.4541     -0.00138
     13       7.4989     -0.00045
     14       8.7023     -0.00000
     15       9.1387     -0.00000
     16       9.8000     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6652      2.00000
      2      -3.3880      2.00000
      3      -2.0770      2.00000
      4      -0.8791      2.00000
      5       4.0365      2.00000
      6       4.2420      2.00000
      7       5.1842      2.00000
      8       5.5758      2.00000
      9       5.8004      2.00000
     10       6.1818      2.00000
     11       7.0358      0.23711
     12       7.8035     -0.00000
     13       7.9343     -0.00000
     14       9.2033     -0.00000
     15       9.7350     -0.00000
     16      10.6191     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3618      2.00000
      2      -3.0614      2.00000
      3      -2.0019      2.00000
      4      -0.9662      2.00000
      5       2.8393      2.00000
      6       3.2563      2.00000
      7       4.1867      2.00000
      8       5.3242      2.00000
      9       5.4138      2.00000
     10       6.0806      2.00000
     11       6.5809      2.03256
     12       8.9510     -0.00000
     13       9.2473     -0.00000
     14       9.9181     -0.00000
     15      10.9509     -0.00000
     16      11.3504     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9047      2.00000
      2      -2.5476      2.00000
      3      -2.0627      2.00000
      4      -1.3157      2.00000
      5       2.1749      2.00000
      6       2.9018      2.00000
      7       3.0408      2.00000
      8       4.2120      2.00000
      9       5.7081      2.00000
     10       6.0939      2.00000
     11       7.0737      0.07305
     12       8.4625     -0.00000
     13      10.0145     -0.00000
     14      10.7481     -0.00000
     15      11.2814     -0.00000
     16      12.0851     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4053      2.00000
      2      -2.4053      2.00000
      3      -1.9126      2.00000
      4      -1.9126      2.00000
      5       2.2625      2.00000
      6       2.2625      2.00000
      7       3.3267      2.00000
      8       3.3267      2.00000
      9       5.9944      2.00000
     10       5.9944      2.00000
     11       7.7380     -0.00000
     12       7.7380     -0.00000
     13      10.2803     -0.00000
     14      10.2803     -0.00000
     15      12.1409     -0.00000
     16      12.1409     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6350      2.00000
      2      -3.0225      2.00000
      3      -2.3366      2.00000
      4      -1.6319      2.00000
      5       4.4685      2.00000
      6       5.5715      2.00000
      7       6.0607      2.00000
      8       6.0878      2.00000
      9       6.2211      2.00001
     10       6.6604      2.06650
     11       7.1576     -0.06780
     12       7.1743     -0.07088
     13       7.3798     -0.00680
     14       7.8168     -0.00000
     15       8.1431     -0.00000
     16       9.0776     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5323      2.00000
      2      -2.9190      2.00000
      3      -2.2810      2.00000
      4      -1.5799      2.00000
      5       4.1712      2.00000
      6       4.5791      2.00000
      7       4.9025      2.00000
      8       5.4061      2.00000
      9       5.8433      2.00000
     10       6.6197      2.04991
     11       6.6749      2.06993
     12       8.1130     -0.00000
     13       8.4619     -0.00000
     14       8.6860     -0.00000
     15       9.3879     -0.00000
     16       9.7756     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2381      2.00000
      2      -2.6219      2.00000
      3      -2.1599      2.00000
      4      -1.4723      2.00000
      5       2.9304      2.00000
      6       3.4799      2.00000
      7       3.8993      2.00000
      8       4.5517      2.00000
      9       5.0012      2.00000
     10       6.4873      2.00734
     11       6.9584      0.77533
     12       8.6606     -0.00000
     13       9.9826     -0.00000
     14      10.0614     -0.00000
     15      10.9323     -0.00000
     16      11.2826     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8053      2.00000
      2      -2.1839      2.00000
      3      -2.1266      2.00000
      4      -1.4664      2.00000
      5       2.1615      2.00000
      6       2.7106      2.00000
      7       2.7959      2.00000
      8       3.4188      2.00000
      9       5.4096      2.00000
     10       6.2965      2.00007
     11       7.4192     -0.00304
     12       8.4255     -0.00000
     13      10.4811     -0.00000
     14      11.3621     -0.00000
     15      11.4440     -0.00000
     16      12.1527     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3644      2.00000
      2      -2.3644      2.00000
      3      -1.7288      2.00000
      4      -1.7288      2.00000
      5       2.1240      2.00000
      6       2.1240      2.00000
      7       2.7339      2.00000
      8       2.7339      2.00000
      9       5.8982      2.00000
     10       5.8982      2.00000
     11       7.9557     -0.00000
     12       7.9557     -0.00000
     13      10.8117     -0.00000
     14      10.8117     -0.00000
     15      12.1354     -0.00000
     16      12.1354     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0763      2.00000
      2      -3.0917      2.00000
      3      -1.6198      2.00000
      4      -1.5568      2.00000
      5       4.0443      2.00000
      6       5.0588      2.00000
      7       5.5049      2.00000
      8       5.9675      2.00000
      9       6.5611      2.02500
     10       7.1868     -0.07016
     11       7.4150     -0.00333
     12       7.6662     -0.00000
     13       7.9238     -0.00000
     14       8.0680     -0.00000
     15       8.2385     -0.00000
     16       8.8501     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9662      2.00000
      2      -2.9871      2.00000
      3      -1.6134      2.00000
      4      -1.5084      2.00000
      5       3.7600      2.00000
      6       4.1697      2.00000
      7       4.7562      2.00000
      8       6.0225      2.00000
      9       6.1938      2.00000
     10       6.8766      1.44614
     11       7.2519     -0.04599
     12       7.6379     -0.00001
     13       8.1165     -0.00000
     14       8.5934     -0.00000
     15       9.6158     -0.00000
     16      10.1281     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6438      2.00000
      2      -2.6855      2.00000
      3      -1.6710      2.00000
      4      -1.4150      2.00000
      5       2.7147      2.00000
      6       3.4441      2.00000
      7       4.4125      2.00000
      8       4.6492      2.00000
      9       4.9057      2.00000
     10       6.9413      0.91748
     11       7.4190     -0.00305
     12       8.1266     -0.00000
     13       8.9892     -0.00000
     14      10.3712     -0.00000
     15      10.6726     -0.00000
     16      11.5725     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1391      2.00000
      2      -2.2350      2.00000
      3      -1.9689      2.00000
      4      -1.4421      2.00000
      5       2.3212      2.00000
      6       2.7387      2.00000
      7       3.4934      2.00000
      8       3.5176      2.00000
      9       5.0810      2.00000
     10       6.4047      2.00124
     11       7.7780     -0.00000
     12       8.2281     -0.00000
     13      10.2265     -0.00000
     14      11.0821     -0.00000
     15      11.6586     -0.00000
     16      11.8038     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5273      2.00000
      2      -2.5273      2.00000
      3      -1.7492      2.00000
      4      -1.7492      2.00000
      5       2.6461      2.00000
      6       2.6461      2.00000
      7       2.7948      2.00000
      8       2.7948      2.00000
      9       5.7192      2.00000
     10       5.7192      2.00000
     11       8.1032     -0.00000
     12       8.1032     -0.00000
     13      11.1186     -0.00000
     14      11.1186     -0.00000
     15      11.5909     -0.00000
     16      11.5909     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4971      2.00000
      2      -3.5654      2.00000
      3      -0.7966      2.00000
      4      -0.6417      2.00000
      5       3.8018      2.00000
      6       4.5535      2.00000
      7       4.7466      2.00000
      8       5.4139      2.00000
      9       5.9512      2.00000
     10       7.0590      0.12789
     11       7.9210     -0.00000
     12       8.1424     -0.00000
     13       8.8896     -0.00000
     14       9.0011     -0.00000
     15       9.2900     -0.00000
     16       9.6025     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3815      2.00000
      2      -3.4535      2.00000
      3      -0.8513      2.00000
      4      -0.7171      2.00000
      5       3.5108      2.00000
      6       3.9515      2.00000
      7       4.2620      2.00000
      8       5.8333      2.00000
      9       6.7088      2.06655
     10       7.2179     -0.06110
     11       7.5791     -0.00005
     12       7.8023     -0.00000
     13       8.0618     -0.00000
     14       8.4247     -0.00000
     15      10.2608     -0.00000
     16      10.7819     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0389      2.00000
      2      -3.1244      2.00000
      3      -1.2272      2.00000
      4      -0.8930      2.00000
      5       2.9529      2.00000
      6       3.3007      2.00000
      7       4.2674      2.00000
      8       5.5713      2.00000
      9       5.9167      2.00000
     10       7.0348      0.24225
     11       7.2678     -0.03875
     12       7.9100     -0.00000
     13       8.3610     -0.00000
     14       9.1266     -0.00000
     15      11.1251     -0.00000
     16      11.4420     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4850      2.00000
      2      -2.6030      2.00000
      3      -1.9433      2.00000
      4      -1.3111      2.00000
      5       3.0224      2.00000
      6       3.0694      2.00000
      7       4.3344      2.00000
      8       4.5887      2.00000
      9       5.0048      2.00000
     10       6.4337      2.00243
     11       7.5642     -0.00007
     12       8.2844     -0.00000
     13       8.7817     -0.00000
     14      10.3563     -0.00000
     15      10.5300     -0.00000
     16      11.7458     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7574      2.00000
      2      -2.7574      2.00000
      3      -1.9514      2.00000
      4      -1.9514      2.00000
      5       3.4350      2.00000
      6       3.4350      2.00000
      7       3.7110      2.00000
      8       3.7110      2.00000
      9       5.6056      2.00000
     10       5.6056      2.00000
     11       8.0348     -0.00000
     12       8.0348     -0.00000
     13       9.6327     -0.00000
     14       9.6327     -0.00000
     15      11.3296     -0.00000
     16      11.3296     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7403      2.00000
      2      -3.9451      2.00000
      3       0.0210      2.00000
      4       0.2495      2.00000
      5       3.7767      2.00000
      6       4.1709      2.00000
      7       4.2558      2.00000
      8       4.9760      2.00000
      9       5.1612      2.00000
     10       6.5197      2.01313
     11       8.1685     -0.00000
     12       8.8965     -0.00000
     13       9.5098     -0.00000
     14       9.9661     -0.00000
     15      10.0118     -0.00000
     16      10.4815     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6221      2.00000
      2      -3.8286      2.00000
      3      -0.2412      2.00000
      4       0.0386      2.00000
      5       3.7021      2.00000
      6       3.9009      2.00000
      7       4.1674      2.00000
      8       4.8863      2.00000
      9       6.1689      2.00000
     10       6.6730      2.06961
     11       7.9098     -0.00000
     12       8.5476     -0.00000
     13       8.8859     -0.00000
     14       9.4175     -0.00000
     15      10.1861     -0.00000
     16      10.9168     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2705      2.00000
      2      -3.4831      2.00000
      3      -1.0149      2.00000
      4      -0.5098      2.00000
      5       3.5976      2.00000
      6       3.7816      2.00000
      7       4.3572      2.00000
      8       5.5344      2.00000
      9       6.4299      2.00223
     10       7.0519      0.15865
     11       7.4329     -0.00225
     12       7.7751     -0.00000
     13       7.9210     -0.00000
     14       8.9380     -0.00000
     15       9.9650     -0.00000
     16      11.3444     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6950      2.00000
      2      -2.9216      2.00000
      3      -1.9880      2.00000
      4      -1.3197      2.00000
      5       3.8043      2.00000
      6       4.2523      2.00000
      7       4.8917      2.00000
      8       5.4559      2.00000
      9       5.8297      2.00000
     10       6.5611      2.02499
     11       6.9742      0.64780
     12       7.6011     -0.00002
     13       8.3666     -0.00000
     14       8.7204     -0.00000
     15       8.9651     -0.00000
     16      10.6876     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9180      2.00000
      2      -2.9180      2.00000
      3      -2.1762      2.00000
      4      -2.1762      2.00000
      5       4.4540      2.00000
      6       4.4540      2.00000
      7       5.0230      2.00000
      8       5.0230      2.00000
      9       5.7239      2.00000
     10       5.7239      2.00000
     11       7.5188     -0.00027
     12       7.5188     -0.00027
     13       8.2405     -0.00000
     14       8.2405     -0.00000
     15       9.6752     -0.00000
     16       9.6752     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.658 -67.115   0.026   0.008  -0.000   0.042   0.013  -0.000
-67.115 116.002  -0.043  -0.014   0.000  -0.070  -0.022   0.000
  0.026  -0.043   9.165  -0.000   0.000  14.595  -0.000   0.000
  0.008  -0.014  -0.000   9.166   0.000  -0.000  14.597   0.000
 -0.000   0.000   0.000   0.000   9.166   0.000   0.000  14.596
  0.042  -0.070  14.595  -0.000   0.000  23.252  -0.000   0.000
  0.013  -0.022  -0.000  14.597   0.000  -0.000  23.255   0.000
 -0.000   0.000   0.000   0.000  14.596   0.000   0.000  23.254
  0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.005
 -0.000   0.000   0.001   0.003  -0.000   0.002   0.006  -0.000
  0.001  -0.001  -0.002   0.001   0.000  -0.003   0.002   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
  0.001  -0.001  -0.004  -0.000  -0.000  -0.006  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.973   0.005  -0.092  -0.036   0.000   0.016   0.007   0.000   0.000  -0.001  -0.003   0.000   0.001
  0.005   0.006   0.040   0.014   0.000  -0.009  -0.004   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.092   0.040   2.632  -0.000  -0.000  -0.661   0.003   0.000   0.000   0.023  -0.042  -0.000  -0.010
 -0.036   0.014  -0.000   2.451   0.000   0.003  -0.604   0.000  -0.000   0.028   0.012   0.000  -0.000
  0.000   0.000   0.000   0.000   2.641   0.000   0.000  -0.673   0.095   0.000   0.000   0.019   0.000
  0.016  -0.009  -0.661   0.003   0.000   0.197  -0.002  -0.000   0.000  -0.006   0.011   0.000   0.003
  0.007  -0.004   0.003  -0.604   0.000  -0.002   0.177   0.000   0.000  -0.006  -0.003   0.000   0.001
  0.000   0.000  -0.000   0.000  -0.673   0.000   0.000   0.202  -0.023   0.000   0.000  -0.005   0.000
  0.000   0.000   0.000   0.000   0.095   0.000   0.000  -0.023   0.021   0.000  -0.000  -0.001  -0.000
 -0.001   0.000   0.023   0.028   0.000  -0.006  -0.006   0.000   0.000   0.006   0.001   0.000   0.000
 -0.003   0.000  -0.042   0.012   0.000   0.011  -0.003   0.000  -0.000   0.001   0.019  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.019  -0.000   0.000  -0.005  -0.001   0.000   0.000   0.006   0.000
  0.001  -0.000  -0.010  -0.000   0.000   0.003   0.001   0.000  -0.000   0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0115: real time    0.0116
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1102: real time    0.1104
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.86976    -7.86976    -7.86976
  Ewald    -214.28276  -220.58534  -220.99829    -0.00000    -4.22197    -0.00000
  Hartree     7.77329     5.69400     7.48069    -0.00000    -0.94926    -0.00000
  E(xc)     -80.01486   -80.01687   -79.67705    -0.00000    -0.09615    -0.00000
  Local    -101.69978   -94.07742   -94.62912     0.00000     4.46437    -0.00000
  n-local   331.75443   331.78859   328.97613    -0.32158     0.48771    -0.79973
  augment   -68.80960   -68.90421   -68.47913     0.00000    -0.18795     0.00000
  Kinetic   133.24004   134.14273   135.09242     0.76845     0.62092    -0.18522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09100     0.17172    -0.10412     0.00000     0.11767     0.00000
  in kB       1.20327     2.27055    -1.37677     0.00000     1.55581     0.00000
  external pressure =        0.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.17
      direct lattice vectors                 reciprocal lattice vectors
     4.312415053  0.000000000  0.000000000     0.231888626  0.000000000  0.000000000
     0.000000000  4.401791991 -0.821806807     0.000000000  0.226207703 -0.005208941
     0.000000000  0.146363337  6.356092577     0.000000000  0.029247376  0.156655877

  length of vectors
     4.312415053  4.477849836  6.357777526     0.231888626  0.226267669  0.159362708


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.341E-13 0.572E+01 0.125E+01   -.181E-14 -.945E+01 -.248E+01   0.000E+00 0.383E+01 0.131E+01   -.394E-15 0.577E-04 -.557E-04
   -.210E-13 -.542E+01 -.908E+00   0.254E-15 0.835E+01 0.975E+00   -.694E-17 -.301E+01 -.194E+00   0.905E-16 -.102E-03 -.439E-04
   -.381E-13 0.542E+01 0.908E+00   -.121E-14 -.835E+01 -.975E+00   0.694E-17 0.301E+01 0.194E+00   -.528E-15 0.102E-03 0.439E-04
   -.209E-13 -.572E+01 -.125E+01   0.188E-14 0.945E+01 0.248E+01   0.000E+00 -.383E+01 -.131E+01   0.913E-16 -.577E-04 0.557E-04
 -----------------------------------------------------------------------------------------------
   -.114E-12 0.527E-07 0.165E-04   -.883E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.740E-15 0.253E-10 0.203E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23431      3.33180      3.92781         0.000000      0.091882      0.079358
      1.07810      0.96507      4.83932         0.000000     -0.085812     -0.126588
      3.23431      3.58309      0.69497         0.000000      0.085812      0.126588
      1.07810      1.21636      1.60648         0.000000     -0.091882     -0.079358
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.21276791 eV

  energy  without entropy=      -16.21387593  energy(sigma->0) =      -16.21313725
 
 d Force = 0.2426382E-02[ 0.239E-02, 0.246E-02]  d Energy = 0.3181662E-02-0.755E-03
 d Force =-0.1204310E+00[-0.121E+00,-0.120E+00]  d Ewald  =-0.3851299E+00 0.265E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003182  1 .order   -0.003180   -0.003312   -0.003048
  (g-gl).g = 0.167E-03      g.g   = 0.532E-02  gl.gl    = 0.126E-01
 g(Force)  = 0.390E-02   g(Stress)= 0.142E-02 ortho     =-0.152E-03
 gamma     =   0.01326
 trial     =   0.62242
 opt step  =   2.48968  (harmonic =   7.81681) maximal distance =0.01482215
 next E    =   -16.230384   (d E  =  -0.02080)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0040
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.3752: real time    4.4504


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0072
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8942: real time    0.8981
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9092: real time    0.9174

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.9575324E-02  (-0.2953559E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2045510 magnetization 

 Broyden mixing:
  rms(total) = 0.20498E-01    rms(broyden)= 0.20497E-01
  rms(prec ) = 0.42510E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84158138
  Ewald energy   TEWEN  =      -654.70228763
  -Hartree energ DENC   =       -21.17024957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66408357
  PAW double counting   =      1120.77807329     -905.14125563
  entropy T*S    EENTRO =         0.00080116
  eigenvalues    EBANDS =        35.71545670
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22234307 eV

  energy without entropy =      -16.22314423  energy(sigma->0) =      -16.22261013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9862: real time    0.9885
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0109

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.7264322E-03  (-0.1096796E-02)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2058447 magnetization 

 Broyden mixing:
  rms(total) = 0.12347E-01    rms(broyden)= 0.12347E-01
  rms(prec ) = 0.25778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  1.4115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84158138
  Ewald energy   TEWEN  =      -654.70228763
  -Hartree energ DENC   =       -21.24916926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67098580
  PAW double counting   =      1123.43268944     -907.79729155
  entropy T*S    EENTRO =         0.00100450
  eigenvalues    EBANDS =        35.80322148
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22161664 eV

  energy without entropy =      -16.22262114  energy(sigma->0) =      -16.22195148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9482: real time    0.9531
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9762

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.9070311E-03  (-0.1616183E-03)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2036703 magnetization 

 Broyden mixing:
  rms(total) = 0.21751E-02    rms(broyden)= 0.21750E-02
  rms(prec ) = 0.36391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  0.9522  2.2257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84158138
  Ewald energy   TEWEN  =      -654.70228763
  -Hartree energ DENC   =       -21.35508275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68236948
  PAW double counting   =      1120.26627008     -904.63304550
  entropy T*S    EENTRO =         0.00127044
  eigenvalues    EBANDS =        35.92333305
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22070961 eV

  energy without entropy =      -16.22198005  energy(sigma->0) =      -16.22113309


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9754: real time    0.9771
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    0.9996

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.1306698E-05  (-0.1254240E-04)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2030897 magnetization 

 Broyden mixing:
  rms(total) = 0.15319E-02    rms(broyden)= 0.15319E-02
  rms(prec ) = 0.18881E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4143
  2.2752  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84158138
  Ewald energy   TEWEN  =      -654.70228763
  -Hartree energ DENC   =       -21.37002971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68407230
  PAW double counting   =      1120.52958205     -904.89546232
  entropy T*S    EENTRO =         0.00129288
  eigenvalues    EBANDS =        35.93906393
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22071092 eV

  energy without entropy =      -16.22200380  energy(sigma->0) =      -16.22114188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6536: real time    0.6550
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6582: real time    0.6687

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.4549418E-06  (-0.2096204E-06)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.2030897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.84158138
  Ewald energy   TEWEN  =      -654.70228763
  -Hartree energ DENC   =       -21.37218137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68415618
  PAW double counting   =      1121.23952984     -905.60442387
  entropy T*S    EENTRO =         0.00128869
  eigenvalues    EBANDS =        35.94031696
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22071137 eV

  energy without entropy =      -16.22200006  energy(sigma->0) =      -16.22114093


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9757       2 -86.0346       3 -86.0346       4 -85.9757
 
 
 
 E-fermi :   6.8969     XC(G=0):  -9.5529     alpha+bet :-11.7753


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3516      2.00000
      2      -3.0303      2.00000
      3      -0.2651      2.00000
      4       0.8495      2.00000
      5       2.5909      2.00000
      6       3.6348      2.00000
      7       3.6356      2.00000
      8       4.7048      2.00000
      9       5.5584      2.00000
     10       6.2023      2.00001
     11       8.8578     -0.00000
     12       9.7829     -0.00000
     13      10.1422     -0.00000
     14      10.3398     -0.00000
     15      10.6898     -0.00000
     16      10.8622     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2340      2.00000
      2      -2.9131      2.00000
      3      -0.6606      2.00000
      4       0.8340      2.00000
      5       2.3256      2.00000
      6       3.7333      2.00000
      7       3.8267      2.00000
      8       4.7367      2.00000
      9       5.7287      2.00000
     10       6.0395      2.00000
     11       9.0858     -0.00000
     12       9.6227     -0.00000
     13      10.0835     -0.00000
     14      10.1446     -0.00000
     15      10.3729     -0.00000
     16      10.6280     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8835      2.00000
      2      -2.5646      2.00000
      3      -1.5622      2.00000
      4       0.4963      2.00000
      5       2.0772      2.00000
      6       4.1002      2.00000
      7       4.2789      2.00000
      8       4.5497      2.00000
      9       5.9080      2.00000
     10       6.1048      2.00000
     11       8.3106     -0.00000
     12       8.3961     -0.00000
     13       9.9479     -0.00000
     14      10.0535     -0.00000
     15      10.5068     -0.00000
     16      11.1542     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3089      2.00000
      2      -2.5844      2.00000
      3      -1.9950      2.00000
      4      -0.3332      2.00000
      5       2.4062      2.00000
      6       3.8506      2.00000
      7       4.7151      2.00000
      8       4.9097      2.00000
      9       6.2055      2.00001
     10       6.4844      2.01300
     11       7.1688     -0.06629
     12       7.2620     -0.02692
     13       9.0714     -0.00000
     14       9.2058     -0.00000
     15      10.8919     -0.00000
     16      11.4655     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5291      2.00000
      2      -3.5291      2.00000
      3      -1.2298      2.00000
      4      -1.2298      2.00000
      5       3.0612      2.00000
      6       3.0612      2.00000
      7       5.3139      2.00000
      8       5.3139      2.00000
      9       6.2374      2.00003
     10       6.2374      2.00003
     11       6.8911      1.04851
     12       6.8911      1.04851
     13       8.6715     -0.00000
     14       8.6715     -0.00000
     15      11.2802     -0.00000
     16      11.2802     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2474      2.00000
      2      -2.9439      2.00000
      3      -0.6786      2.00000
      4       0.8585      2.00000
      5       2.2188      2.00000
      6       3.7617      2.00000
      7       3.9004      2.00000
      8       5.0014      2.00000
      9       5.6663      2.00000
     10       6.1723      2.00000
     11       8.9760     -0.00000
     12       9.6050     -0.00000
     13       9.8044     -0.00000
     14      10.2120     -0.00000
     15      10.4647     -0.00000
     16      10.5758     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1308      2.00000
      2      -2.8275      2.00000
      3      -0.9323      2.00000
      4       0.8058      2.00000
      5       2.1468      2.00000
      6       3.1693      2.00000
      7       4.5757      2.00000
      8       4.7418      2.00000
      9       5.6365      2.00000
     10       6.5439      2.03162
     11       8.1233     -0.00000
     12       9.7488     -0.00000
     13       9.8401     -0.00000
     14      10.0861     -0.00000
     15      10.3139     -0.00000
     16      10.9572     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7839      2.00000
      2      -2.4817      2.00000
      3      -1.6361      2.00000
      4       0.4506      2.00000
      5       2.1442      2.00000
      6       3.0243      2.00000
      7       4.2501      2.00000
      8       5.2509      2.00000
      9       5.5508      2.00000
     10       6.7018      2.04471
     11       7.1729     -0.06494
     12       9.0115     -0.00000
     13       9.8422     -0.00000
     14      10.1190     -0.00000
     15      10.5659     -0.00000
     16      11.4362     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2177      2.00000
      2      -2.5556      2.00000
      3      -1.9189      2.00000
      4      -0.3124      2.00000
      5       2.4966      2.00000
      6       3.3943      2.00000
      7       3.8151      2.00000
      8       5.1264      2.00000
      9       5.2924      2.00000
     10       6.5392      2.02977
     11       7.0583      0.01626
     12       8.8881     -0.00000
     13       8.9480     -0.00000
     14      10.1035     -0.00000
     15      10.7448     -0.00000
     16      11.2946     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4567      2.00000
      2      -3.4567      2.00000
      3      -1.1699      2.00000
      4      -1.1699      2.00000
      5       3.1146      2.00000
      6       3.1146      2.00000
      7       4.1474      2.00000
      8       4.1474      2.00000
      9       5.8879      2.00000
     10       5.8879      2.00000
     11       7.8329     -0.00000
     12       7.8329     -0.00000
     13       9.5734     -0.00000
     14       9.5734     -0.00000
     15      11.0214     -0.00000
     16      11.0214     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9424      2.00000
      2      -2.6996      2.00000
      3      -1.5526      2.00000
      4       0.5520      2.00000
      5       1.9471      2.00000
      6       4.1303      2.00000
      7       4.5415      2.00000
      8       4.7741      2.00000
      9       5.9709      2.00000
     10       6.6689      2.06844
     11       8.3495     -0.00000
     12       8.3850     -0.00000
     13       9.7271     -0.00000
     14       9.9596     -0.00000
     15      10.2098     -0.00000
     16      11.0401     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8293      2.00000
      2      -2.5857      2.00000
      3      -1.6214      2.00000
      4       0.5008      2.00000
      5       2.0474      2.00000
      6       3.0758      2.00000
      7       4.4413      2.00000
      8       5.3434      2.00000
      9       5.7302      2.00000
     10       6.7922      1.76506
     11       7.4111     -0.00168
     12       8.9746     -0.00000
     13       9.7779     -0.00000
     14       9.9654     -0.00000
     15      10.3790     -0.00000
     16      11.4128     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4948      2.00000
      2      -2.2506      2.00000
      3      -1.9142      2.00000
      4       0.2571      2.00000
      5       2.3163      2.00000
      6       2.3716      2.00000
      7       3.8161      2.00000
      8       4.9162      2.00000
      9       5.0748      2.00000
     10       6.8016      1.71382
     11       7.4210     -0.00133
     12       9.2002     -0.00000
     13       9.5335     -0.00000
     14      10.5389     -0.00000
     15      11.0533     -0.00000
     16      11.9804     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9577      2.00000
      2      -2.5180      2.00000
      3      -1.7064      2.00000
      4      -0.2875      2.00000
      5       2.2921      2.00000
      6       2.7720      2.00000
      7       3.5460      2.00000
      8       3.8371      2.00000
      9       4.6012      2.00000
     10       5.7224      2.00000
     11       8.5893     -0.00000
     12       9.3219     -0.00000
     13      10.0234     -0.00000
     14      10.6793     -0.00000
     15      10.8712     -0.00000
     16      11.5786     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2636      2.00000
      2      -3.2636      2.00000
      3      -1.0136      2.00000
      4      -1.0136      2.00000
      5       2.8200      2.00000
      6       2.8200      2.00000
      7       3.2830      2.00000
      8       3.2830      2.00000
      9       4.8578      2.00000
     10       4.8578      2.00000
     11       9.5724     -0.00000
     12       9.5724     -0.00000
     13       9.8562     -0.00000
     14       9.8562     -0.00000
     15      11.3818     -0.00000
     16      11.3818     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4792      2.00000
      2      -2.5421      2.00000
      3      -2.2676      2.00000
      4      -0.1087      2.00000
      5       2.2790      2.00000
      6       4.0450      2.00000
      7       4.6906      2.00000
      8       5.3273      2.00000
      9       6.3699      2.00124
     10       7.2018     -0.05307
     11       7.2920     -0.01729
     12       7.5206     -0.00009
     13       9.1457     -0.00000
     14       9.2199     -0.00000
     15      10.1449     -0.00000
     16      11.7334     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3727      2.00000
      2      -2.4904      2.00000
      3      -2.1840      2.00000
      4      -0.0870      2.00000
      5       2.3651      2.00000
      6       3.4200      2.00000
      7       4.0011      2.00000
      8       5.3275      2.00000
      9       5.5483      2.00000
     10       6.9040      0.94011
     11       7.3230     -0.01025
     12       8.9804     -0.00000
     13       9.1477     -0.00000
     14       9.8135     -0.00000
     15      10.4109     -0.00000
     16      11.6142     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0629      2.00000
      2      -2.4370      2.00000
      3      -1.9045      2.00000
      4      -0.0984      2.00000
      5       2.2670      2.00000
      6       2.6161      2.00000
      7       3.6825      2.00000
      8       3.9816      2.00000
      9       4.6393      2.00000
     10       5.9651      2.00000
     11       8.6885     -0.00000
     12       9.2035     -0.00000
     13      10.0977     -0.00000
     14      10.6767     -0.00000
     15      10.8413     -0.00000
     16      11.5998     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5865      2.00000
      2      -2.5935      2.00000
      3      -1.4249      2.00000
      4      -0.3318      2.00000
      5       1.7467      2.00000
      6       2.7206      2.00000
      7       2.9538      2.00000
      8       3.4253      2.00000
      9       4.3377      2.00000
     10       4.8246      2.00000
     11       8.8174     -0.00000
     12       9.5592     -0.00000
     13      10.2435     -0.00000
     14      11.2394     -0.00000
     15      11.8853     -0.00000
     16      11.9854     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0350      2.00000
      2      -3.0350      2.00000
      3      -0.8379      2.00000
      4      -0.8379      2.00000
      5       1.9429      2.00000
      6       1.9429      2.00000
      7       3.2933      2.00000
      8       3.2933      2.00000
      9       4.2418      2.00000
     10       4.2418      2.00000
     11       8.9647     -0.00000
     12       8.9647     -0.00000
     13      11.3562     -0.00000
     14      11.3562     -0.00000
     15      11.7908     -0.00000
     16      11.7908     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1330      2.00000
      2      -3.0002      2.00000
      3      -2.1003      2.00000
      4      -0.4638      2.00000
      5       2.6421      2.00000
      6       3.5445      2.00000
      7       5.1108      2.00000
      8       6.1013      2.00000
      9       6.3832      2.00170
     10       6.3994      2.00245
     11       6.8127      1.64692
     12       8.2308     -0.00000
     13       8.5560     -0.00000
     14       8.7323     -0.00000
     15      10.1355     -0.00000
     16      11.9941     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0329      2.00000
      2      -2.9390      2.00000
      3      -1.9999      2.00000
      4      -0.4151      2.00000
      5       2.6907      2.00000
      6       3.5812      2.00000
      7       3.8278      2.00000
      8       4.7501      2.00000
      9       5.7391      2.00000
     10       6.8919      1.04209
     11       7.6404     -0.00000
     12       8.2913     -0.00000
     13       9.6604     -0.00000
     14       9.6665     -0.00000
     15      10.3418     -0.00000
     16      11.4929     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7473      2.00000
      2      -2.7995      2.00000
      3      -1.7093      2.00000
      4      -0.3281      2.00000
      5       2.4772      2.00000
      6       2.7850      2.00000
      7       3.3290      2.00000
      8       3.7133      2.00000
      9       4.6171      2.00000
     10       5.4832      2.00000
     11       9.3343     -0.00000
     12       9.6500     -0.00000
     13       9.9270     -0.00000
     14      10.1259     -0.00000
     15      10.8302     -0.00000
     16      11.8545     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3329      2.00000
      2      -2.7327      2.00000
      3      -1.2655      2.00000
      4      -0.3929      2.00000
      5       1.6816      2.00000
      6       2.2241      2.00000
      7       2.8964      2.00000
      8       3.6843      2.00000
      9       4.1162      2.00000
     10       4.4509      2.00000
     11       8.7686     -0.00000
     12       9.1219     -0.00000
     13      11.1404     -0.00000
     14      11.5523     -0.00000
     15      11.5566     -0.00000
     16      12.2174     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9255      2.00000
      2      -2.9255      2.00000
      3      -0.7593      2.00000
      4      -0.7593      2.00000
      5       1.6179      2.00000
      6       1.6179      2.00000
      7       3.2083      2.00000
      8       3.2083      2.00000
      9       4.1258      2.00000
     10       4.1258      2.00000
     11       8.6604     -0.00000
     12       8.6604     -0.00000
     13      11.6851     -0.00000
     14      11.6851     -0.00000
     15      12.2966     -0.00000
     16      12.2966     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2116      2.00000
      2      -3.4235      2.00000
      3      -0.1490      2.00000
      4       1.0754      2.00000
      5       2.6792      2.00000
      6       3.6677      2.00000
      7       3.7688      2.00000
      8       4.9261      2.00000
      9       5.2889      2.00000
     10       6.4755      2.01115
     11       8.4613     -0.00000
     12       8.9333     -0.00000
     13      10.0231     -0.00000
     14      10.4023     -0.00000
     15      10.8798     -0.00000
     16      10.9044     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0941      2.00000
      2      -3.3063      2.00000
      3      -0.5370      2.00000
      4       0.8896      2.00000
      5       2.5679      2.00000
      6       3.7230      2.00000
      7       4.0313      2.00000
      8       4.9158      2.00000
      9       5.6007      2.00000
     10       6.2596      2.00006
     11       8.5697     -0.00000
     12       9.1641     -0.00000
     13       9.7521     -0.00000
     14       9.9112     -0.00000
     15      10.4733     -0.00000
     16      10.8345     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7438      2.00000
      2      -2.9575      2.00000
      3      -1.4298      2.00000
      4       0.2305      2.00000
      5       2.6343      2.00000
      6       4.0589      2.00000
      7       4.5236      2.00000
      8       5.0681      2.00000
      9       5.7165      2.00000
     10       6.1538      2.00000
     11       8.2259     -0.00000
     12       8.6381     -0.00000
     13       8.9718     -0.00000
     14       9.2968     -0.00000
     15      10.3884     -0.00000
     16      10.9358     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1695      2.00000
      2      -2.4476      2.00000
      3      -2.3868      2.00000
      4      -0.7017      2.00000
      5       3.0687      2.00000
      6       4.4765      2.00000
      7       4.7182      2.00000
      8       5.2029      2.00000
      9       5.8346      2.00000
     10       6.5838      2.04934
     11       7.0878     -0.03957
     12       7.5506     -0.00004
     13       8.4826     -0.00000
     14       9.3438     -0.00000
     15       9.4188     -0.00000
     16      10.5853     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3905      2.00000
      2      -3.3905      2.00000
      3      -1.6173      2.00000
      4      -1.6173      2.00000
      5       3.7456      2.00000
      6       3.7456      2.00000
      7       5.3466      2.00000
      8       5.3466      2.00000
      9       6.3185      2.00034
     10       6.3185      2.00034
     11       6.8088      1.67137
     12       6.8088      1.67137
     13       8.5148     -0.00000
     14       8.5148     -0.00000
     15       9.9917     -0.00000
     16       9.9917     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0746      2.00000
      2      -3.4101      2.00000
      3      -0.6668      2.00000
      4       1.1803      2.00000
      5       2.6355      2.00000
      6       3.9315      2.00000
      7       4.0429      2.00000
      8       4.9668      2.00000
      9       5.3307      2.00000
     10       6.1070      2.00000
     11       8.2765     -0.00000
     12       9.0350     -0.00000
     13       9.5342     -0.00000
     14      10.2876     -0.00000
     15      10.5418     -0.00000
     16      10.9267     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9583      2.00000
      2      -3.2929      2.00000
      3      -0.8869      2.00000
      4       0.9406      2.00000
      5       2.6516      2.00000
      6       3.2191      2.00000
      7       4.6542      2.00000
      8       5.0036      2.00000
      9       5.6691      2.00000
     10       6.1889      2.00001
     11       8.0412     -0.00000
     12       8.3820     -0.00000
     13       9.9336     -0.00000
     14      10.1093     -0.00000
     15      10.3872     -0.00000
     16      11.0911     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6129      2.00000
      2      -2.9441      2.00000
      3      -1.5299      2.00000
      4       0.2369      2.00000
      5       2.8429      2.00000
      6       2.9872      2.00000
      7       4.7026      2.00000
      8       5.3795      2.00000
      9       5.8209      2.00000
     10       6.5181      2.02218
     11       6.9967      0.26069
     12       8.6591     -0.00000
     13       9.0848     -0.00000
     14       9.7946     -0.00000
     15      10.3045     -0.00000
     16      11.3355     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0500      2.00000
      2      -2.4142      2.00000
      3      -2.3715      2.00000
      4      -0.6947      2.00000
      5       3.2430      2.00000
      6       3.3527      2.00000
      7       4.5856      2.00000
      8       5.0340      2.00000
      9       5.4090      2.00000
     10       6.7298      1.99712
     11       7.3068     -0.01358
     12       8.4051     -0.00000
     13       9.1160     -0.00000
     14       9.3145     -0.00000
     15       9.4976     -0.00000
     16      10.5867     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2963      2.00000
      2      -3.2963      2.00000
      3      -1.6062      2.00000
      4      -1.6062      2.00000
      5       3.8711      2.00000
      6       3.8711      2.00000
      7       4.0894      2.00000
      8       4.0894      2.00000
      9       6.0894      2.00000
     10       6.0894      2.00000
     11       8.2080     -0.00000
     12       8.2080     -0.00000
     13       8.8278     -0.00000
     14       8.8278     -0.00000
     15       9.8507     -0.00000
     16       9.8507     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7406      2.00000
      2      -3.2127      2.00000
      3      -1.5623      2.00000
      4       0.6423      2.00000
      5       2.7722      2.00000
      6       4.3328      2.00000
      7       4.5642      2.00000
      8       5.0036      2.00000
      9       5.5888      2.00000
     10       6.2256      2.00002
     11       8.2621     -0.00000
     12       8.2848     -0.00000
     13       8.3380     -0.00000
     14      10.1845     -0.00000
     15      10.2263     -0.00000
     16      11.3195     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6282      2.00000
      2      -3.0974      2.00000
      3      -1.6116      2.00000
      4       0.5194      2.00000
      5       2.8775      2.00000
      6       3.2124      2.00000
      7       4.4404      2.00000
      8       5.1724      2.00000
      9       5.9653      2.00000
     10       6.7413      1.96832
     11       7.0822     -0.03155
     12       8.3590     -0.00000
     13       9.0324     -0.00000
     14       9.9254     -0.00000
     15      10.5263     -0.00000
     16      11.6338     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2969      2.00000
      2      -2.7559      2.00000
      3      -1.8471      2.00000
      4       0.0798      2.00000
      5       2.4041      2.00000
      6       3.1858      2.00000
      7       3.9880      2.00000
      8       4.9829      2.00000
      9       5.0365      2.00000
     10       6.9583      0.50601
     11       7.6921     -0.00000
     12       8.5088     -0.00000
     13       8.9156     -0.00000
     14       9.8009     -0.00000
     15      11.1040     -0.00000
     16      11.4785     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7674      2.00000
      2      -2.3882      2.00000
      3      -2.1951      2.00000
      4      -0.6546      2.00000
      5       2.2819      2.00000
      6       3.6002      2.00000
      7       3.7887      2.00000
      8       4.0908      2.00000
      9       4.7681      2.00000
     10       5.8618      2.00000
     11       8.8204     -0.00000
     12       8.9747     -0.00000
     13       9.4256     -0.00000
     14       9.6212     -0.00000
     15      10.5865     -0.00000
     16      11.1735     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0906      2.00000
      2      -3.0906      2.00000
      3      -1.4724      2.00000
      4      -1.4724      2.00000
      5       2.7847      2.00000
      6       2.7847      2.00000
      7       4.1380      2.00000
      8       4.1380      2.00000
      9       4.9122      2.00000
     10       4.9122      2.00000
     11       9.2222     -0.00000
     12       9.2222     -0.00000
     13       9.8224     -0.00000
     14       9.8224     -0.00000
     15      10.4410     -0.00000
     16      10.4410     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2660      2.00000
      2      -2.8899      2.00000
      3      -2.4038      2.00000
      4      -0.2005      2.00000
      5       3.2085      2.00000
      6       4.1990      2.00000
      7       4.9061      2.00000
      8       5.6067      2.00000
      9       6.0012      2.00000
     10       6.9212      0.79591
     11       7.1825     -0.06140
     12       7.2535     -0.03019
     13       8.4377     -0.00000
     14       9.1670     -0.00000
     15       9.5017     -0.00000
     16      11.7588     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1608      2.00000
      2      -2.7826      2.00000
      3      -2.3663      2.00000
      4      -0.2030      2.00000
      5       3.2515      2.00000
      6       3.6005      2.00000
      7       4.2681      2.00000
      8       5.0256      2.00000
      9       5.4381      2.00000
     10       7.1560     -0.06952
     11       7.3273     -0.00949
     12       8.3328     -0.00000
     13       8.7228     -0.00000
     14       9.0531     -0.00000
     15      10.5661     -0.00000
     16      11.5803     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8562      2.00000
      2      -2.4976      2.00000
      3      -2.2830      2.00000
      4      -0.2976      2.00000
      5       2.4055      2.00000
      6       3.3073      2.00000
      7       3.9281      2.00000
      8       4.0888      2.00000
      9       4.5380      2.00000
     10       6.0015      2.00000
     11       8.6199     -0.00000
     12       9.0529     -0.00000
     13       9.6447     -0.00000
     14      10.1239     -0.00000
     15      10.8256     -0.00000
     16      11.1677     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3925      2.00000
      2      -2.4880      2.00000
      3      -1.8973      2.00000
      4      -0.6630      2.00000
      5       1.8134      2.00000
      6       2.7156      2.00000
      7       3.3577      2.00000
      8       4.1198      2.00000
      9       4.5320      2.00000
     10       4.7832      2.00000
     11       8.9013     -0.00000
     12       9.4284     -0.00000
     13       9.7826     -0.00000
     14      10.5075     -0.00000
     15      11.0774     -0.00000
     16      12.0073     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8708      2.00000
      2      -2.8708      2.00000
      3      -1.2703      2.00000
      4      -1.2703      2.00000
      5       1.9609      2.00000
      6       1.9609      2.00000
      7       3.7995      2.00000
      8       3.7995      2.00000
      9       4.4258      2.00000
     10       4.4258      2.00000
     11       9.0170     -0.00000
     12       9.0170     -0.00000
     13      10.2002     -0.00000
     14      10.2002     -0.00000
     15      11.8749     -0.00000
     16      11.8749     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0174      2.00000
      2      -2.8546      2.00000
      3      -2.4205      2.00000
      4      -0.8531      2.00000
      5       3.0859      2.00000
      6       4.4302      2.00000
      7       5.2114      2.00000
      8       6.1646      2.00000
      9       6.3548      2.00086
     10       6.5835      2.04921
     11       6.7876      1.78910
     12       7.7080     -0.00000
     13       8.4209     -0.00000
     14       8.4379     -0.00000
     15       8.9049     -0.00000
     16      11.1647     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9169      2.00000
      2      -2.7906      2.00000
      3      -2.3246      2.00000
      4      -0.8065      2.00000
      5       3.1350      2.00000
      6       3.9393      2.00000
      7       4.4112      2.00000
      8       4.9422      2.00000
      9       5.4555      2.00000
     10       6.6785      2.06442
     11       7.7071     -0.00000
     12       8.4166     -0.00000
     13       8.7432     -0.00000
     14       9.2784     -0.00000
     15      10.0118     -0.00000
     16      11.0641     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6298      2.00000
      2      -2.6482      2.00000
      3      -2.0432      2.00000
      4      -0.7221      2.00000
      5       2.5570      2.00000
      6       3.2977      2.00000
      7       3.4287      2.00000
      8       4.2467      2.00000
      9       4.6680      2.00000
     10       5.2342      2.00000
     11       8.9386     -0.00000
     12       9.6915     -0.00000
     13       9.8982     -0.00000
     14      10.1924     -0.00000
     15      10.5916     -0.00000
     16      11.2385     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2116      2.00000
      2      -2.5888      2.00000
      3      -1.6056      2.00000
      4      -0.7740      2.00000
      5       1.7822      2.00000
      6       2.3447      2.00000
      7       3.1287      2.00000
      8       3.9782      2.00000
      9       4.1789      2.00000
     10       4.6003      2.00000
     11       9.0100     -0.00000
     12       9.7219     -0.00000
     13       9.9900     -0.00000
     14      10.8482     -0.00000
     15      11.4676     -0.00000
     16      11.9334     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7953      2.00000
      2      -2.7953      2.00000
      3      -1.1125      2.00000
      4      -1.1125      2.00000
      5       1.7254      2.00000
      6       1.7254      2.00000
      7       3.2877      2.00000
      8       3.2877      2.00000
      9       4.3948      2.00000
     10       4.3948      2.00000
     11       9.1777     -0.00000
     12       9.1777     -0.00000
     13      10.4049     -0.00000
     14      10.4049     -0.00000
     15      12.3396     -0.00000
     16      12.3396     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4263      2.00000
      2      -2.5219      2.00000
      3      -2.1874      2.00000
      4      -0.7809      2.00000
      5       2.6271      2.00000
      6       4.7220      2.00000
      7       5.1580      2.00000
      8       5.4019      2.00000
      9       6.3236      2.00039
     10       7.4659     -0.00043
     11       7.4747     -0.00034
     12       7.5992     -0.00001
     13       8.4924     -0.00000
     14       8.5907     -0.00000
     15       9.3132     -0.00000
     16      10.5066     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3184      2.00000
      2      -2.4173      2.00000
      3      -2.1696      2.00000
      4      -0.7420      2.00000
      5       2.7168      2.00000
      6       3.4700      2.00000
      7       5.0311      2.00000
      8       5.3783      2.00000
      9       5.7161      2.00000
     10       6.7682      1.87710
     11       7.0034      0.22504
     12       8.9079     -0.00000
     13       9.2033     -0.00000
     14       9.3880     -0.00000
     15       9.8666     -0.00000
     16      10.5851     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0036      2.00000
      2      -2.2090      2.00000
      3      -2.0922      2.00000
      4      -0.6816      2.00000
      5       2.3346      2.00000
      6       3.0251      2.00000
      7       3.9177      2.00000
      8       4.2540      2.00000
      9       5.0206      2.00000
     10       5.5559      2.00000
     11       8.5763     -0.00000
     12       9.3272     -0.00000
     13       9.9676     -0.00000
     14      10.4445     -0.00000
     15      10.5921     -0.00000
     16      11.2914     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5147      2.00000
      2      -2.4339      2.00000
      3      -1.6382      2.00000
      4      -0.7653      2.00000
      5       1.8861      2.00000
      6       2.9437      2.00000
      7       3.2213      2.00000
      8       3.5270      2.00000
      9       4.2759      2.00000
     10       4.8431      2.00000
     11       9.3992     -0.00000
     12       9.9106     -0.00000
     13      10.2073     -0.00000
     14      10.5244     -0.00000
     15      11.0315     -0.00000
     16      11.8883     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9341      2.00000
      2      -2.9341      2.00000
      3      -1.1254      2.00000
      4      -1.1254      2.00000
      5       2.1458      2.00000
      6       2.1458      2.00000
      7       3.3153      2.00000
      8       3.3153      2.00000
      9       4.2947      2.00000
     10       4.2947      2.00000
     11       9.7544     -0.00000
     12       9.7544     -0.00000
     13      10.6167     -0.00000
     14      10.6167     -0.00000
     15      11.3199     -0.00000
     16      11.3199     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8680      2.00000
      2      -2.9104      2.00000
      3      -1.2732      2.00000
      4      -0.1065      2.00000
      5       2.3533      2.00000
      6       4.1888      2.00000
      7       4.5180      2.00000
      8       5.8593      2.00000
      9       6.0540      2.00000
     10       6.5452      2.03218
     11       8.5815     -0.00000
     12       8.6656     -0.00000
     13       9.0909     -0.00000
     14       9.4110     -0.00000
     15       9.5389     -0.00000
     16      10.3782     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7540      2.00000
      2      -2.7988      2.00000
      3      -1.3644      2.00000
      4      -0.1250      2.00000
      5       2.4547      2.00000
      6       3.1664      2.00000
      7       4.7695      2.00000
      8       5.6813      2.00000
      9       5.8982      2.00000
     10       7.1012     -0.05450
     11       7.3742     -0.00379
     12       8.4053     -0.00000
     13       9.4084     -0.00000
     14       9.8068     -0.00000
     15      10.2400     -0.00000
     16      10.6432     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4168      2.00000
      2      -2.4707      2.00000
      3      -1.7219      2.00000
      4      -0.2595      2.00000
      5       2.4766      2.00000
      6       2.7991      2.00000
      7       3.8304      2.00000
      8       5.2422      2.00000
      9       5.5051      2.00000
     10       6.3533      2.00083
     11       7.3068     -0.01358
     12       9.4197     -0.00000
     13       9.6656     -0.00000
     14       9.9803     -0.00000
     15      10.7786     -0.00000
     16      11.1136     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8733      2.00000
      2      -2.3847      2.00000
      3      -1.9503      2.00000
      4      -0.6653      2.00000
      5       2.5148      2.00000
      6       3.1806      2.00000
      7       3.6207      2.00000
      8       4.1070      2.00000
      9       4.6842      2.00000
     10       5.2778      2.00000
     11       8.4034     -0.00000
     12       9.9726     -0.00000
     13      10.1014     -0.00000
     14      10.5207     -0.00000
     15      10.5471     -0.00000
     16      10.9878     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1644      2.00000
      2      -3.1644      2.00000
      3      -1.3006      2.00000
      4      -1.3006      2.00000
      5       3.0712      2.00000
      6       3.0712      2.00000
      7       3.6743      2.00000
      8       3.6743      2.00000
      9       4.4747      2.00000
     10       4.4747      2.00000
     11       9.4812     -0.00000
     12       9.4812     -0.00000
     13      10.2019     -0.00000
     14      10.2019     -0.00000
     15      11.0409     -0.00000
     16      11.0409     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1410      2.00000
      2      -3.2492      2.00000
      3      -0.4341      2.00000
      4       0.6112      2.00000
      5       2.4024      2.00000
      6       3.8570      2.00000
      7       3.8878      2.00000
      8       5.4735      2.00000
      9       5.6117      2.00000
     10       6.5189      2.02245
     11       8.7486     -0.00000
     12       9.1209     -0.00000
     13       9.7672     -0.00000
     14       9.9069     -0.00000
     15      10.2946     -0.00000
     16      10.5542     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0240      2.00000
      2      -3.1338      2.00000
      3      -0.7218      2.00000
      4       0.5038      2.00000
      5       2.4456      2.00000
      6       3.3211      2.00000
      7       4.5659      2.00000
      8       4.7458      2.00000
      9       6.2442      2.00004
     10       6.5750      2.04525
     11       8.4099     -0.00000
     12       8.9630     -0.00000
     13       9.2034     -0.00000
     14       9.8522     -0.00000
     15      10.4846     -0.00000
     16      10.9205     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6762      2.00000
      2      -2.7913      2.00000
      3      -1.4789      2.00000
      4       0.0805      2.00000
      5       2.6077      2.00000
      6       3.2866      2.00000
      7       4.2526      2.00000
      8       5.4444      2.00000
      9       5.5614      2.00000
     10       6.9352      0.68193
     11       7.2730     -0.02307
     12       8.5208     -0.00000
     13       9.2934     -0.00000
     14       9.8234     -0.00000
     15      10.6416     -0.00000
     16      11.1639     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1075      2.00000
      2      -2.4277      2.00000
      3      -2.2355      2.00000
      4      -0.6677      2.00000
      5       3.0056      2.00000
      6       3.6998      2.00000
      7       4.3260      2.00000
      8       4.8934      2.00000
      9       5.4405      2.00000
     10       6.1792      2.00000
     11       6.8968      1.00061
     12       8.7349     -0.00000
     13       9.0478     -0.00000
     14       9.7020     -0.00000
     15      10.5391     -0.00000
     16      10.8096     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3411      2.00000
      2      -3.3411      2.00000
      3      -1.5008      2.00000
      4      -1.5008      2.00000
      5       3.6352      2.00000
      6       3.6352      2.00000
      7       4.5331      2.00000
      8       4.5331      2.00000
      9       5.3550      2.00000
     10       5.3550      2.00000
     11       7.6617     -0.00000
     12       7.6617     -0.00000
     13       9.9296     -0.00000
     14       9.9296     -0.00000
     15      10.1714     -0.00000
     16      10.1714     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8017      2.00000
      2      -4.1562      2.00000
      3       0.1710      2.00000
      4       0.7902      2.00000
      5       3.8889      2.00000
      6       4.0020      2.00000
      7       4.1500      2.00000
      8       4.6273      2.00000
      9       4.7123      2.00000
     10       6.1091      2.00000
     11       7.7965     -0.00000
     12       9.1137     -0.00000
     13       9.9151     -0.00000
     14      10.0327     -0.00000
     15      10.5460     -0.00000
     16      11.0053     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6843      2.00000
      2      -4.0387      2.00000
      3      -0.1893      2.00000
      4       0.4366      2.00000
      5       3.8771      2.00000
      6       3.9299      2.00000
      7       4.4586      2.00000
      8       4.6704      2.00000
      9       5.1315      2.00000
     10       6.2330      2.00003
     11       7.6206     -0.00000
     12       9.2574     -0.00000
     13       9.6127     -0.00000
     14       9.8354     -0.00000
     15      10.2606     -0.00000
     16      10.6471     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3345      2.00000
      2      -3.6890      2.00000
      3      -1.0480      2.00000
      4      -0.4114      2.00000
      5       4.0495      2.00000
      6       4.1966      2.00000
      7       4.8691      2.00000
      8       5.1064      2.00000
      9       5.7350      2.00000
     10       6.5822      2.04861
     11       7.0772     -0.02333
     12       8.3401     -0.00000
     13       8.6604     -0.00000
     14       9.0634     -0.00000
     15       9.5578     -0.00000
     16      10.0610     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7616      2.00000
      2      -3.1162      2.00000
      3      -2.0495      2.00000
      4      -1.4070      2.00000
      5       4.5294      2.00000
      6       4.7548      2.00000
      7       5.3730      2.00000
      8       5.6704      2.00000
      9       6.0584      2.00000
     10       6.4992      2.01659
     11       7.0503      0.03780
     12       7.3335     -0.00847
     13       7.7637     -0.00000
     14       8.0839     -0.00000
     15       8.6646     -0.00000
     16       8.9322     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9855      2.00000
      2      -2.9855      2.00000
      3      -2.3409      2.00000
      4      -2.3409      2.00000
      5       5.2123      2.00000
      6       5.2123      2.00000
      7       5.4628      2.00000
      8       5.4628      2.00000
      9       6.2301      2.00003
     10       6.2301      2.00003
     11       7.1300     -0.06974
     12       7.1300     -0.06974
     13       7.7888     -0.00000
     14       7.7888     -0.00000
     15       8.0470     -0.00000
     16       8.0470     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6357      2.00000
      2      -4.1417      2.00000
      3      -0.4076      2.00000
      4       0.7258      2.00000
      5       3.9471      2.00000
      6       4.3432      2.00000
      7       4.4206      2.00000
      8       4.7444      2.00000
      9       4.9764      2.00000
     10       5.9052      2.00000
     11       7.1494     -0.07049
     12       9.2079     -0.00000
     13       9.6772     -0.00000
     14      10.0808     -0.00000
     15      10.3333     -0.00000
     16      10.8552     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5201      2.00000
      2      -4.0242      2.00000
      3      -0.5958      2.00000
      4       0.3983      2.00000
      5       3.5219      2.00000
      6       4.0646      2.00000
      7       4.4119      2.00000
      8       5.3575      2.00000
      9       5.6276      2.00000
     10       6.0348      2.00000
     11       7.0845     -0.03498
     12       8.2062     -0.00000
     13       9.7445     -0.00000
     14       9.8653     -0.00000
     15      10.4386     -0.00000
     16      10.7449     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1766      2.00000
      2      -3.6747      2.00000
      3      -1.1742      2.00000
      4      -0.4182      2.00000
      5       3.2034      2.00000
      6       4.3947      2.00000
      7       4.4722      2.00000
      8       5.9057      2.00000
      9       6.3074      2.00025
     10       6.3983      2.00239
     11       6.7163      2.02378
     12       7.3469     -0.00657
     13       8.5610     -0.00000
     14       9.2777     -0.00000
     15      10.0594     -0.00000
     16      10.8424     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6179      2.00000
      2      -3.1024      2.00000
      3      -2.0106      2.00000
      4      -1.4001      2.00000
      5       3.4722      2.00000
      6       4.8734      2.00000
      7       4.9375      2.00000
      8       5.2028      2.00000
      9       6.2258      2.00002
     10       6.5085      2.01921
     11       6.8213      1.59166
     12       7.7862     -0.00000
     13       7.9299     -0.00000
     14       8.4627     -0.00000
     15       9.1417     -0.00000
     16       9.9732     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8737      2.00000
      2      -2.8737      2.00000
      3      -2.3288      2.00000
      4      -2.3288      2.00000
      5       4.1698      2.00000
      6       4.1698      2.00000
      7       5.4436      2.00000
      8       5.4436      2.00000
      9       5.8734      2.00000
     10       5.8734      2.00000
     11       7.5303     -0.00007
     12       7.5303     -0.00007
     13       8.2927     -0.00000
     14       8.2927     -0.00000
     15       8.9344     -0.00000
     16       8.9344     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2814      2.00000
      2      -3.9264      2.00000
      3      -1.3069      2.00000
      4      -0.0030      2.00000
      5       4.3072      2.00000
      6       4.7661      2.00000
      7       5.0111      2.00000
      8       5.0966      2.00000
      9       5.6442      2.00000
     10       5.8797      2.00000
     11       6.4844      2.01300
     12       8.4657     -0.00000
     13       8.4801     -0.00000
     14       9.8185     -0.00000
     15       9.9423     -0.00000
     16      10.2810     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1701      2.00000
      2      -3.8110      2.00000
      3      -1.3402      2.00000
      4      -0.1351      2.00000
      5       3.5957      2.00000
      6       3.9605      2.00000
      7       4.7295      2.00000
      8       5.9373      2.00000
      9       6.0437      2.00000
     10       6.5238      2.02408
     11       6.5960      2.05493
     12       7.2002     -0.05382
     13       8.4890     -0.00000
     14      10.0009     -0.00000
     15      10.0944     -0.00000
     16      11.0093     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8424      2.00000
      2      -3.4688      2.00000
      3      -1.5257      2.00000
      4      -0.5965      2.00000
      5       2.7208      2.00000
      6       3.5319      2.00000
      7       4.9155      2.00000
      8       5.2061      2.00000
      9       6.1978      2.00001
     10       6.2930      2.00017
     11       6.7275      2.00219
     12       8.0886     -0.00000
     13       8.2868     -0.00000
     14       9.4158     -0.00000
     15      10.8382     -0.00000
     16      11.3683     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3213      2.00000
      2      -2.9144      2.00000
      3      -1.9959      2.00000
      4      -1.3527      2.00000
      5       2.5351      2.00000
      6       3.6906      2.00000
      7       3.9338      2.00000
      8       5.1988      2.00000
      9       5.5426      2.00000
     10       6.2233      2.00002
     11       6.8972      0.99693
     12       8.3851     -0.00000
     13       8.9379     -0.00000
     14       9.6851     -0.00000
     15      10.1916     -0.00000
     16      11.4858     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6635      2.00000
      2      -2.6635      2.00000
      3      -2.1820      2.00000
      4      -2.1820      2.00000
      5       3.0005      2.00000
      6       3.0005      2.00000
      7       4.3497      2.00000
      8       4.3497      2.00000
      9       5.8768      2.00000
     10       5.8768      2.00000
     11       7.5986     -0.00001
     12       7.5986     -0.00001
     13       9.6364     -0.00000
     14       9.6364     -0.00000
     15      10.7060     -0.00000
     16      10.7060     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8234      2.00000
      2      -3.5271      2.00000
      3      -2.1344      2.00000
      4      -0.9193      2.00000
      5       4.7355      2.00000
      6       5.3144      2.00000
      7       5.4883      2.00000
      8       5.5667      2.00000
      9       5.8577      2.00000
     10       6.3507      2.00078
     11       6.5734      2.04453
     12       7.4255     -0.00119
     13       7.4363     -0.00092
     14       8.6453     -0.00000
     15       9.0366     -0.00000
     16       9.7504     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7192      2.00000
      2      -3.4167      2.00000
      3      -2.0950      2.00000
      4      -0.9226      2.00000
      5       3.9809      2.00000
      6       4.2013      2.00000
      7       5.1445      2.00000
      8       5.5504      2.00000
      9       5.8133      2.00000
     10       6.2130      2.00001
     11       6.9621      0.47904
     12       7.7110     -0.00000
     13       7.8688     -0.00000
     14       9.1469     -0.00000
     15       9.6829     -0.00000
     16      10.5310     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4181      2.00000
      2      -3.0929      2.00000
      3      -2.0316      2.00000
      4      -1.0138      2.00000
      5       2.7942      2.00000
      6       3.2314      2.00000
      7       4.1639      2.00000
      8       5.2641      2.00000
      9       5.4044      2.00000
     10       6.0780      2.00000
     11       6.6072      2.05977
     12       8.8995     -0.00000
     13       9.1982     -0.00000
     14       9.8279     -0.00000
     15      10.8786     -0.00000
     16      11.3329     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9634      2.00000
      2      -2.5836      2.00000
      3      -2.1097      2.00000
      4      -1.3636      2.00000
      5       2.1514      2.00000
      6       2.8837      2.00000
      7       3.0244      2.00000
      8       4.1735      2.00000
      9       5.6748      2.00000
     10       6.0834      2.00000
     11       7.0977     -0.05111
     12       8.4567     -0.00000
     13      10.0180     -0.00000
     14      10.7715     -0.00000
     15      11.1768     -0.00000
     16      12.0198     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4627      2.00000
      2      -2.4627      2.00000
      3      -1.9553      2.00000
      4      -1.9553      2.00000
      5       2.2515      2.00000
      6       2.2515      2.00000
      7       3.2985      2.00000
      8       3.2985      2.00000
      9       5.9672      2.00000
     10       5.9672      2.00000
     11       7.7509     -0.00000
     12       7.7509     -0.00000
     13      10.3162     -0.00000
     14      10.3162     -0.00000
     15      12.0542     -0.00000
     16      12.0542     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6899      2.00000
      2      -3.0725      2.00000
      3      -2.3495      2.00000
      4      -1.6434      2.00000
      5       4.4752      2.00000
      6       5.4852      2.00000
      7       6.0044      2.00000
      8       6.0416      2.00000
      9       6.2180      2.00002
     10       6.6507      2.07090
     11       7.0578      0.01761
     12       7.1462     -0.07077
     13       7.3007     -0.01502
     14       7.7890     -0.00000
     15       8.0596     -0.00000
     16       9.0394     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5880      2.00000
      2      -2.9697      2.00000
      3      -2.2973      2.00000
      4      -1.5944      2.00000
      5       4.1178      2.00000
      6       4.5532      2.00000
      7       4.8656      2.00000
      8       5.3715      2.00000
      9       5.8133      2.00000
     10       6.6109      2.06125
     11       6.6686      2.06852
     12       8.0494     -0.00000
     13       8.3870     -0.00000
     14       8.6233     -0.00000
     15       9.3166     -0.00000
     16       9.7017     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2958      2.00000
      2      -2.6743      2.00000
      3      -2.1869      2.00000
      4      -1.4964      2.00000
      5       2.8833      2.00000
      6       3.4376      2.00000
      7       3.8792      2.00000
      8       4.5280      2.00000
      9       5.0014      2.00000
     10       6.4539      2.00752
     11       6.9825      0.34404
     12       8.6408     -0.00000
     13       9.9011     -0.00000
     14      10.0287     -0.00000
     15      10.8316     -0.00000
     16      11.2107     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8648      2.00000
      2      -2.2372      2.00000
      3      -2.1710      2.00000
      4      -1.5054      2.00000
      5       2.1335      2.00000
      6       2.6879      2.00000
      7       2.7826      2.00000
      8       3.4050      2.00000
      9       5.4029      2.00000
     10       6.2667      2.00008
     11       7.4365     -0.00091
     12       8.4165     -0.00000
     13      10.5040     -0.00000
     14      11.3253     -0.00000
     15      11.4392     -0.00000
     16      12.0675     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4213      2.00000
      2      -2.4213      2.00000
      3      -1.7796      2.00000
      4      -1.7796      2.00000
      5       2.1095      2.00000
      6       2.1095      2.00000
      7       2.7228      2.00000
      8       2.7228      2.00000
      9       5.8796      2.00000
     10       5.8796      2.00000
     11       7.9611     -0.00000
     12       7.9611     -0.00000
     13      10.8327     -0.00000
     14      10.8327     -0.00000
     15      12.1030     -0.00000
     16      12.1030     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1110      2.00000
      2      -3.1441      2.00000
      3      -1.6634      2.00000
      4      -1.5597      2.00000
      5       4.0602      2.00000
      6       4.9943      2.00000
      7       5.4550      2.00000
      8       5.8835      2.00000
      9       6.5067      2.01868
     10       7.1772     -0.06341
     11       7.3786     -0.00345
     12       7.6196     -0.00000
     13       7.9005     -0.00000
     14       8.0131     -0.00000
     15       8.1543     -0.00000
     16       8.7865     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0019      2.00000
      2      -3.0401      2.00000
      3      -1.6591      2.00000
      4      -1.5153      2.00000
      5       3.7171      2.00000
      6       4.1805      2.00000
      7       4.6890      2.00000
      8       5.9971      2.00000
      9       6.1305      2.00000
     10       6.8650      1.26574
     11       7.1892     -0.05865
     12       7.6142     -0.00000
     13       8.0954     -0.00000
     14       8.5072     -0.00000
     15       9.5696     -0.00000
     16      10.0265     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6826      2.00000
      2      -2.7401      2.00000
      3      -1.7223      2.00000
      4      -1.4341      2.00000
      5       2.6830      2.00000
      6       3.4010      2.00000
      7       4.4031      2.00000
      8       4.6323      2.00000
      9       4.8784      2.00000
     10       6.8988      0.98339
     11       7.4068     -0.00185
     12       8.1510     -0.00000
     13       8.9032     -0.00000
     14      10.2731     -0.00000
     15      10.6643     -0.00000
     16      11.4745     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1829      2.00000
      2      -2.2907      2.00000
      3      -2.0230      2.00000
      4      -1.4800      2.00000
      5       2.2962      2.00000
      6       2.7186      2.00000
      7       3.4733      2.00000
      8       3.4955      2.00000
      9       5.0824      2.00000
     10       6.3752      2.00141
     11       7.7724     -0.00000
     12       8.2335     -0.00000
     13      10.1621     -0.00000
     14      11.0821     -0.00000
     15      11.6089     -0.00000
     16      11.7570     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5774      2.00000
      2      -2.5774      2.00000
      3      -1.8013      2.00000
      4      -1.8013      2.00000
      5       2.6177      2.00000
      6       2.6177      2.00000
      7       2.7900      2.00000
      8       2.7900      2.00000
      9       5.7075      2.00000
     10       5.7075      2.00000
     11       8.0991     -0.00000
     12       8.0991     -0.00000
     13      11.0835     -0.00000
     14      11.0835     -0.00000
     15      11.5825     -0.00000
     16      11.5825     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5226      2.00000
      2      -3.6006      2.00000
      3      -0.8217      2.00000
      4      -0.7045      2.00000
      5       3.8133      2.00000
      6       4.4988      2.00000
      7       4.7061      2.00000
      8       5.3471      2.00000
      9       5.8778      2.00000
     10       7.0192      0.14976
     11       7.9134     -0.00000
     12       8.1420     -0.00000
     13       8.8613     -0.00000
     14       8.9267     -0.00000
     15       9.2072     -0.00000
     16       9.4874     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4080      2.00000
      2      -3.4896      2.00000
      3      -0.8956      2.00000
      4      -0.7650      2.00000
      5       3.4746      2.00000
      6       3.9596      2.00000
      7       4.2137      2.00000
      8       5.7804      2.00000
      9       6.6500      2.07089
     10       7.1629     -0.06797
     11       7.5467     -0.00004
     12       7.7524     -0.00000
     13       7.9949     -0.00000
     14       8.4363     -0.00000
     15      10.2043     -0.00000
     16      10.6727     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0687      2.00000
      2      -3.1631      2.00000
      3      -1.2877      2.00000
      4      -0.9322      2.00000
      5       2.9191      2.00000
      6       3.2755      2.00000
      7       4.2715      2.00000
      8       5.5492      2.00000
      9       5.8418      2.00000
     10       7.0213      0.14054
     11       7.2173     -0.04594
     12       7.8452     -0.00000
     13       8.3847     -0.00000
     14       9.0428     -0.00000
     15      11.0614     -0.00000
     16      11.3966     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5203      2.00000
      2      -2.6456      2.00000
      3      -1.9964      2.00000
      4      -1.3573      2.00000
      5       3.0095      2.00000
      6       3.0341      2.00000
      7       4.3203      2.00000
      8       4.5451      2.00000
      9       4.9874      2.00000
     10       6.4041      2.00272
     11       7.5556     -0.00003
     12       8.2876     -0.00000
     13       8.7180     -0.00000
     14      10.2656     -0.00000
     15      10.4781     -0.00000
     16      11.7081     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8007      2.00000
      2      -2.8007      2.00000
      3      -1.9977      2.00000
      4      -1.9977      2.00000
      5       3.4277      2.00000
      6       3.4277      2.00000
      7       3.6626      2.00000
      8       3.6626      2.00000
      9       5.5928      2.00000
     10       5.5928      2.00000
     11       8.0289     -0.00000
     12       8.0289     -0.00000
     13       9.5733     -0.00000
     14       9.5733     -0.00000
     15      11.2540     -0.00000
     16      11.2540     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7628      2.00000
      2      -3.9694      2.00000
      3      -0.0365      2.00000
      4       0.1833      2.00000
      5       3.7734      2.00000
      6       4.1381      2.00000
      7       4.2040      2.00000
      8       4.9202      2.00000
      9       5.1050      2.00000
     10       6.5052      2.01825
     11       8.1326     -0.00000
     12       8.8811     -0.00000
     13       9.4614     -0.00000
     14       9.8662     -0.00000
     15       9.9760     -0.00000
     16      10.3861     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6457      2.00000
      2      -3.8539      2.00000
      3      -0.3097      2.00000
      4      -0.0143      2.00000
      5       3.6699      2.00000
      6       3.8835      2.00000
      7       4.1399      2.00000
      8       4.8420      2.00000
      9       6.0921      2.00000
     10       6.6492      2.07086
     11       7.8788     -0.00000
     12       8.5213     -0.00000
     13       8.8411     -0.00000
     14       9.3621     -0.00000
     15      10.1120     -0.00000
     16      10.8347     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2972      2.00000
      2      -3.5112      2.00000
      3      -1.0779      2.00000
      4      -0.5592      2.00000
      5       3.5903      2.00000
      6       3.7348      2.00000
      7       4.3417      2.00000
      8       5.4863      2.00000
      9       6.3796      2.00156
     10       7.0142      0.17216
     11       7.3949     -0.00242
     12       7.7182     -0.00000
     13       7.8652     -0.00000
     14       8.9404     -0.00000
     15       9.8996     -0.00000
     16      11.2715     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7272      2.00000
      2      -2.9545      2.00000
      3      -2.0386      2.00000
      4      -1.3654      2.00000
      5       3.8021      2.00000
      6       4.1951      2.00000
      7       4.8669      2.00000
      8       5.4393      2.00000
      9       5.7538      2.00000
     10       6.5195      2.02266
     11       6.9586      0.50387
     12       7.5628     -0.00003
     13       8.3571     -0.00000
     14       8.6532     -0.00000
     15       8.9069     -0.00000
     16      10.6014     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9581      2.00000
      2      -2.9581      2.00000
      3      -2.2153      2.00000
      4      -2.2153      2.00000
      5       4.4450      2.00000
      6       4.4450      2.00000
      7       4.9573      2.00000
      8       4.9573      2.00000
      9       5.6910      2.00000
     10       5.6910      2.00000
     11       7.5107     -0.00013
     12       7.5107     -0.00013
     13       8.1952     -0.00000
     14       8.1952     -0.00000
     15       9.5889     -0.00000
     16       9.5889     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.670 -67.135   0.027   0.008  -0.000   0.043   0.012  -0.000
-67.135 116.037  -0.044  -0.013   0.000  -0.071  -0.021   0.000
  0.027  -0.044   9.167  -0.000   0.000  14.599  -0.000   0.000
  0.008  -0.013  -0.000   9.168   0.000  -0.000  14.601   0.000
 -0.000   0.000   0.000   0.000   9.168   0.000   0.000  14.600
  0.043  -0.071  14.599  -0.000   0.000  23.258  -0.000   0.000
  0.012  -0.021  -0.000  14.601   0.000  -0.000  23.261   0.000
 -0.000   0.000   0.000   0.000  14.600   0.000   0.000  23.259
  0.000  -0.000  -0.000   0.000   0.003  -0.000   0.000   0.005
 -0.000   0.000   0.001   0.003   0.000   0.002   0.006   0.000
  0.001  -0.002  -0.002   0.001   0.000  -0.003   0.002   0.000
  0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000   0.002
  0.001  -0.001  -0.004  -0.000  -0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.972   0.005  -0.094  -0.033   0.000   0.017   0.007   0.000   0.000  -0.001  -0.003   0.000   0.001
  0.005   0.006   0.041   0.013   0.000  -0.010  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.094   0.041   2.628  -0.001   0.000  -0.658   0.003   0.000   0.000   0.021  -0.042   0.000  -0.010
 -0.033   0.013  -0.001   2.468   0.000   0.003  -0.611   0.000   0.000   0.029   0.011   0.000  -0.000
  0.000  -0.000   0.000   0.000   2.641   0.000   0.000  -0.672   0.098   0.000   0.000   0.018   0.000
  0.017  -0.010  -0.658   0.003   0.000   0.195  -0.002   0.000   0.000  -0.006   0.011   0.000   0.002
  0.007  -0.003   0.003  -0.611  -0.000  -0.002   0.179   0.000  -0.000  -0.006  -0.003  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.672   0.000   0.000   0.201  -0.024   0.000   0.000  -0.004  -0.000
  0.000   0.000   0.000   0.000   0.098   0.000   0.000  -0.024   0.020   0.000   0.000  -0.001   0.000
 -0.001   0.000   0.021   0.029   0.000  -0.006  -0.006   0.000  -0.000   0.006   0.001   0.000   0.000
 -0.003   0.000  -0.042   0.011   0.000   0.011  -0.003   0.000   0.000   0.001   0.020   0.000  -0.000
  0.000   0.000   0.000   0.000   0.018   0.000   0.000  -0.004  -0.001   0.000   0.000   0.006   0.000
  0.001  -0.000  -0.010  -0.000   0.000   0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.84158    -7.84158    -7.84158
  Ewald    -214.37485  -221.69197  -218.63576    -0.00000    -3.99836     0.00000
  Hartree     7.86076     5.44510     8.06878    -0.00000    -0.88965    -0.00000
  E(xc)     -80.00980   -80.01100   -79.68635    -0.00000    -0.09407    -0.00000
  Local    -101.74958   -92.86481   -97.53193     0.00000     4.21874    -0.00000
  n-local   331.69023   331.71343   329.14888    -0.28171     0.47421    -0.81660
  augment   -68.78408   -68.89752   -68.47542    -0.00000    -0.18316    -0.00000
  Kinetic   133.14659   134.19700   135.07024     0.84119     0.62392    -0.09892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06230     0.04864     0.11684     0.00000     0.15163     0.00000
  in kB      -0.82086     0.64087     1.53939     0.00000     1.99774     0.00000
  external pressure =        0.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.61
      direct lattice vectors                 reciprocal lattice vectors
     4.326084459  0.000000000  0.000000000     0.231155912  0.000000000  0.000000000
     0.000000000  4.419376811 -0.808743574     0.000000000  0.225227050 -0.005733333
     0.000000000  0.161166048  6.331212714     0.000000000  0.028770306  0.157215252

  length of vectors
     4.326084459  4.492767250  6.333263687     0.231155912  0.225300012  0.159826049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.309E-13 0.620E+01 0.104E+01   0.246E-15 -.100E+02 -.217E+01   0.000E+00 0.389E+01 0.121E+01   -.157E-14 0.869E-03 -.534E-03
   -.205E-13 -.580E+01 -.904E+00   -.232E-14 0.878E+01 0.933E+00   0.000E+00 -.306E+01 -.163E+00   0.129E-14 -.860E-03 -.405E-03
   -.362E-13 0.580E+01 0.904E+00   0.129E-14 -.878E+01 -.933E+00   0.000E+00 0.306E+01 0.163E+00   -.159E-14 0.860E-03 0.405E-03
   -.215E-13 -.620E+01 -.104E+01   -.133E-15 0.100E+02 0.217E+01   0.000E+00 -.389E+01 -.121E+01   0.134E-14 -.869E-03 0.534E-03
 -----------------------------------------------------------------------------------------------
   -.109E-12 0.114E-06 0.164E-04   -.915E-15 0.000E+00 -.178E-14   0.000E+00 0.000E+00 -.222E-15   -.528E-15 0.117E-09 0.669E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.24456      3.36503      3.92845         0.000000      0.063964      0.070165
      1.08152      0.97328      4.81119         0.000000     -0.073765     -0.134754
      3.24456      3.60726      0.71128         0.000000      0.073765      0.134754
      1.08152      1.21552      1.59402         0.000000     -0.063964     -0.070165
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.22071137 eV

  energy  without entropy=      -16.22200006  energy(sigma->0) =      -16.22114093
 
 d Force = 0.6826747E-02[ 0.648E-02, 0.717E-02]  d Energy = 0.7943457E-02-0.112E-02
 d Force =-0.3696580E+00[-0.375E+00,-0.364E+00]  d Ewald  =-0.1163883E+01 0.794E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.7209: real time    4.7791


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0100
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8940: real time    0.8950
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9090: real time    0.9168

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1520601E-01  (-0.1186750E+00)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2044197 magnetization 

 Broyden mixing:
  rms(total) = 0.41747E-01    rms(broyden)= 0.41745E-01
  rms(prec ) = 0.86462E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78680605
  Ewald energy   TEWEN  =      -652.33387168
  -Hartree energ DENC   =       -21.85717233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66757691
  PAW double counting   =      1121.98321385     -906.34706646
  entropy T*S    EENTRO =         0.00144182
  eigenvalues    EBANDS =        33.96913729
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23591692 eV

  energy without entropy =      -16.23735874  energy(sigma->0) =      -16.23639753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9922: real time    0.9938
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0061: real time    1.0163

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.3035695E-02  (-0.4449389E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2076078 magnetization 

 Broyden mixing:
  rms(total) = 0.24938E-01    rms(broyden)= 0.24938E-01
  rms(prec ) = 0.52368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3209
  1.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78680605
  Ewald energy   TEWEN  =      -652.33387168
  -Hartree energ DENC   =       -22.02287573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68038379
  PAW double counting   =      1128.68400262     -913.05094487
  entropy T*S    EENTRO =         0.00171549
  eigenvalues    EBANDS =        34.15349922
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23288123 eV

  energy without entropy =      -16.23459672  energy(sigma->0) =      -16.23345306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9554: real time    0.9563
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9694: real time    0.9790

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.3713947E-02  (-0.6383372E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2032794 magnetization 

 Broyden mixing:
  rms(total) = 0.45886E-02    rms(broyden)= 0.45886E-02
  rms(prec ) = 0.82796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5932
  0.9608  2.2256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78680605
  Ewald energy   TEWEN  =      -652.33387168
  -Hartree energ DENC   =       -22.24412541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70138344
  PAW double counting   =      1122.14329860     -906.51510266
  entropy T*S    EENTRO =         0.00199111
  eigenvalues    EBANDS =        34.40404870
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22916728 eV

  energy without entropy =      -16.23115839  energy(sigma->0) =      -16.22983099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9828: real time    0.9844
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9967: real time    1.0084

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1567551E-04  (-0.5424289E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2019714 magnetization 

 Broyden mixing:
  rms(total) = 0.30035E-02    rms(broyden)= 0.30035E-02
  rms(prec ) = 0.37466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4307
  2.2771  1.0076  1.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78680605
  Ewald energy   TEWEN  =      -652.33387168
  -Hartree energ DENC   =       -22.28170709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70516821
  PAW double counting   =      1122.28080715     -906.65091917
  entropy T*S    EENTRO =         0.00201594
  eigenvalues    EBANDS =        34.44371394
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22915160 eV

  energy without entropy =      -16.23116755  energy(sigma->0) =      -16.22982359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7445: real time    0.7456
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.7492: real time    0.7593

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.1548219E-05  (-0.1091265E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2019714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.78680605
  Ewald energy   TEWEN  =      -652.33387168
  -Hartree energ DENC   =       -22.28574928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70531473
  PAW double counting   =      1123.73275039     -908.10071667
  entropy T*S    EENTRO =         0.00201219
  eigenvalues    EBANDS =        34.44575912
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.22915315 eV

  energy without entropy =      -16.23116534  energy(sigma->0) =      -16.22982388


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.0439       2 -86.1142       3 -86.1142       4 -86.0439
 
 
 
 E-fermi :   6.8271     XC(G=0):  -9.5141     alpha+bet :-11.6930


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4109      2.00000
      2      -3.0329      2.00000
      3      -0.4628      2.00000
      4       0.8927      2.00000
      5       2.4028      2.00000
      6       3.5219      2.00000
      7       3.5561      2.00000
      8       4.6732      2.00000
      9       5.4768      2.00000
     10       6.0207      2.00000
     11       8.6478     -0.00000
     12       9.7545     -0.00000
     13      10.1241     -0.00000
     14      10.1871     -0.00000
     15      10.7228     -0.00000
     16      10.7753     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2954      2.00000
      2      -2.9173      2.00000
      3      -0.8390      2.00000
      4       0.8726      2.00000
      5       2.1548      2.00000
      6       3.6498      2.00000
      7       3.6979      2.00000
      8       4.6817      2.00000
      9       5.6474      2.00000
     10       5.9008      2.00000
     11       8.8596     -0.00000
     12       9.4240     -0.00000
     13      10.0388     -0.00000
     14      10.1341     -0.00000
     15      10.3663     -0.00000
     16      10.6261     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9512      2.00000
      2      -2.5735      2.00000
      3      -1.7069      2.00000
      4       0.4921      2.00000
      5       1.9702      2.00000
      6       4.0018      2.00000
      7       4.1273      2.00000
      8       4.4376      2.00000
      9       5.8624      2.00000
     10       6.0235      2.00000
     11       8.1616     -0.00000
     12       8.2136     -0.00000
     13       9.9100     -0.00000
     14      10.0115     -0.00000
     15      10.5415     -0.00000
     16      11.0131     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3873      2.00000
      2      -2.7004      2.00000
      3      -2.0112      2.00000
      4      -0.3613      2.00000
      5       2.3339      2.00000
      6       3.7504      2.00000
      7       4.5895      2.00000
      8       4.7253      2.00000
      9       6.1692      2.00003
     10       6.3891      2.00826
     11       7.0766     -0.07076
     12       7.1270     -0.05534
     13       9.0504     -0.00000
     14       9.1510     -0.00000
     15      10.9334     -0.00000
     16      11.5152     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6234      2.00000
      2      -3.6234      2.00000
      3      -1.2543      2.00000
      4      -1.2543      2.00000
      5       2.9829      2.00000
      6       2.9829      2.00000
      7       5.1204      2.00000
      8       5.1204      2.00000
      9       6.1479      2.00002
     10       6.1479      2.00002
     11       6.8406      0.88596
     12       6.8406      0.88596
     13       8.6387     -0.00000
     14       8.6387     -0.00000
     15      11.3341     -0.00000
     16      11.3341     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3109      2.00000
      2      -2.9483      2.00000
      3      -0.8469      2.00000
      4       0.8989      2.00000
      5       2.0686      2.00000
      6       3.6434      2.00000
      7       3.8021      2.00000
      8       4.8956      2.00000
      9       5.5828      2.00000
     10       6.0412      2.00000
     11       8.7299     -0.00000
     12       9.4250     -0.00000
     13       9.7627     -0.00000
     14      10.2578     -0.00000
     15      10.4187     -0.00000
     16      10.5879     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1964      2.00000
      2      -2.8335      2.00000
      3      -1.0953      2.00000
      4       0.8375      2.00000
      5       1.9996      2.00000
      6       3.0838      2.00000
      7       4.5194      2.00000
      8       4.5995      2.00000
      9       5.4814      2.00000
     10       6.4632      2.02739
     11       7.9476     -0.00000
     12       9.6162     -0.00000
     13       9.7112     -0.00000
     14      10.1010     -0.00000
     15      10.3612     -0.00000
     16      10.8516     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8558      2.00000
      2      -2.4923      2.00000
      3      -1.7799      2.00000
      4       0.4425      2.00000
      5       2.0371      2.00000
      6       2.9396      2.00000
      7       4.1879      2.00000
      8       5.1486      2.00000
      9       5.3622      2.00000
     10       6.5917      2.07017
     11       7.0983     -0.06649
     12       8.9619     -0.00000
     13       9.6945     -0.00000
     14      10.0622     -0.00000
     15      10.6086     -0.00000
     16      11.2990     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3004      2.00000
      2      -2.6749      2.00000
      3      -1.9367      2.00000
      4      -0.3413      2.00000
      5       2.4181      2.00000
      6       3.2944      2.00000
      7       3.7202      2.00000
      8       4.9655      2.00000
      9       5.2545      2.00000
     10       6.4393      2.01939
     11       6.9738      0.05786
     12       8.7218     -0.00000
     13       8.8964     -0.00000
     14      10.0913     -0.00000
     15      10.7505     -0.00000
     16      11.2374     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5551      2.00000
      2      -3.5551      2.00000
      3      -1.1959      2.00000
      4      -1.1959      2.00000
      5       3.0329      2.00000
      6       3.0329      2.00000
      7       4.0226      2.00000
      8       4.0226      2.00000
      9       5.8468      2.00000
     10       5.8468      2.00000
     11       7.6790     -0.00000
     12       7.6790     -0.00000
     13       9.5387     -0.00000
     14       9.5387     -0.00000
     15      10.9944     -0.00000
     16      10.9944     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0199      2.00000
      2      -2.7104      2.00000
      3      -1.6717      2.00000
      4       0.5717      2.00000
      5       1.8477      2.00000
      6       3.9968      2.00000
      7       4.4134      2.00000
      8       4.6308      2.00000
      9       5.8809      2.00000
     10       6.5796      2.07087
     11       8.1623     -0.00000
     12       8.2073     -0.00000
     13       9.6559     -0.00000
     14       9.9398     -0.00000
     15      10.2788     -0.00000
     16      10.9522     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9088      2.00000
      2      -2.5982      2.00000
      3      -1.7455      2.00000
      4       0.5111      2.00000
      5       1.9458      2.00000
      6       2.9818      2.00000
      7       4.3504      2.00000
      8       5.2236      2.00000
      9       5.5513      2.00000
     10       6.6681      1.97756
     11       7.3217     -0.00261
     12       8.9019     -0.00000
     13       9.6878     -0.00000
     14       9.8424     -0.00000
     15      10.4588     -0.00000
     16      11.3163     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5805      2.00000
      2      -2.2692      2.00000
      3      -2.0436      2.00000
      4       0.2441      2.00000
      5       2.2197      2.00000
      6       2.2954      2.00000
      7       3.7857      2.00000
      8       4.7886      2.00000
      9       4.9376      2.00000
     10       6.7261      1.74527
     11       7.2752     -0.00681
     12       9.1671     -0.00000
     13       9.5068     -0.00000
     14      10.5894     -0.00000
     15      10.8286     -0.00000
     16      12.0069     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0538      2.00000
      2      -2.6431      2.00000
      3      -1.7299      2.00000
      4      -0.3174      2.00000
      5       2.2298      2.00000
      6       2.6681      2.00000
      7       3.4977      2.00000
      8       3.7397      2.00000
      9       4.5193      2.00000
     10       5.6847      2.00000
     11       8.4055     -0.00000
     12       9.3250     -0.00000
     13      10.0090     -0.00000
     14      10.4951     -0.00000
     15      10.8074     -0.00000
     16      11.5856     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3738      2.00000
      2      -3.3738      2.00000
      3      -1.0437      2.00000
      4      -1.0437      2.00000
      5       2.7482      2.00000
      6       2.7482      2.00000
      7       3.1842      2.00000
      8       3.1842      2.00000
      9       4.8278      2.00000
     10       4.8278      2.00000
     11       9.4408     -0.00000
     12       9.4408     -0.00000
     13       9.7852     -0.00000
     14       9.7852     -0.00000
     15      11.3517     -0.00000
     16      11.3517     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5864      2.00000
      2      -2.5980      2.00000
      3      -2.3023      2.00000
      4      -0.0907      2.00000
      5       2.1813      2.00000
      6       3.9497      2.00000
      7       4.5239      2.00000
      8       5.1758      2.00000
      9       6.2675      2.00055
     10       7.1066     -0.06370
     11       7.1106     -0.06222
     12       7.4224     -0.00021
     13       9.1070     -0.00000
     14       9.1165     -0.00000
     15      10.2682     -0.00000
     16      11.6887     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4817      2.00000
      2      -2.5569      2.00000
      3      -2.2165      2.00000
      4      -0.0750      2.00000
      5       2.2657      2.00000
      6       3.2954      2.00000
      7       3.9106      2.00000
      8       5.2140      2.00000
      9       5.4500      2.00000
     10       6.7350      1.69487
     11       7.2669     -0.00798
     12       8.8238     -0.00000
     13       9.0211     -0.00000
     14       9.8134     -0.00000
     15      10.5069     -0.00000
     16      11.4971     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1770      2.00000
      2      -2.5300      2.00000
      3      -1.9349      2.00000
      4      -0.1042      2.00000
      5       2.1828      2.00000
      6       2.5125      2.00000
      7       3.6279      2.00000
      8       3.8969      2.00000
      9       4.5266      2.00000
     10       5.9354      2.00000
     11       8.4884     -0.00000
     12       9.2089     -0.00000
     13      10.0880     -0.00000
     14      10.5940     -0.00000
     15      10.7604     -0.00000
     16      11.5071     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7078      2.00000
      2      -2.7120      2.00000
      3      -1.4583      2.00000
      4      -0.3583      2.00000
      5       1.6933      2.00000
      6       2.6672      2.00000
      7       2.8594      2.00000
      8       3.3804      2.00000
      9       4.2118      2.00000
     10       4.8090      2.00000
     11       8.8366     -0.00000
     12       9.5700     -0.00000
     13      10.0420     -0.00000
     14      11.3269     -0.00000
     15      11.6513     -0.00000
     16      11.9744     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.1615      2.00000
      2      -3.1615      2.00000
      3      -0.8732      2.00000
      4      -0.8732      2.00000
      5       1.8994      2.00000
      6       1.8994      2.00000
      7       3.2195      2.00000
      8       3.2195      2.00000
      9       4.1808      2.00000
     10       4.1808      2.00000
     11       8.9841     -0.00000
     12       8.9841     -0.00000
     13      11.1864     -0.00000
     14      11.1864     -0.00000
     15      11.8236     -0.00000
     16      11.8236     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2806      2.00000
      2      -3.0201      2.00000
      3      -2.1350      2.00000
      4      -0.4349      2.00000
      5       2.5062      2.00000
      6       3.5022      2.00000
      7       4.8971      2.00000
      8       5.9057      2.00000
      9       6.2651      2.00052
     10       6.3129      2.00168
     11       6.7256      1.74808
     12       8.1621     -0.00000
     13       8.4053     -0.00000
     14       8.7095     -0.00000
     15      10.2751     -0.00000
     16      11.9987     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1815      2.00000
      2      -2.9664      2.00000
      3      -2.0360      2.00000
      4      -0.3919      2.00000
      5       2.5602      2.00000
      6       3.5200      2.00000
      7       3.6651      2.00000
      8       4.6898      2.00000
      9       5.6305      2.00000
     10       6.8617      0.71151
     11       7.4126     -0.00028
     12       8.1637     -0.00000
     13       9.5386     -0.00000
     14       9.6471     -0.00000
     15      10.4385     -0.00000
     16      11.4605     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8982      2.00000
      2      -2.8519      2.00000
      3      -1.7488      2.00000
      4      -0.3229      2.00000
      5       2.3532      2.00000
      6       2.6813      2.00000
      7       3.2922      2.00000
      8       3.6311      2.00000
      9       4.5102      2.00000
     10       5.4828      2.00000
     11       9.3102     -0.00000
     12       9.4066     -0.00000
     13       9.8857     -0.00000
     14      10.0326     -0.00000
     15      10.9535     -0.00000
     16      11.6929     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4830      2.00000
      2      -2.8285      2.00000
      3      -1.3069      2.00000
      4      -0.4141      2.00000
      5       1.6108      2.00000
      6       2.2044      2.00000
      7       2.8388      2.00000
      8       3.5816      2.00000
      9       3.9952      2.00000
     10       4.4473      2.00000
     11       8.7699     -0.00000
     12       9.1685     -0.00000
     13      11.1448     -0.00000
     14      11.3716     -0.00000
     15      11.4152     -0.00000
     16      12.2497     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0609      2.00000
      2      -3.0609      2.00000
      3      -0.7971      2.00000
      4      -0.7971      2.00000
      5       1.5876      2.00000
      6       1.5876      2.00000
      7       3.1636      2.00000
      8       3.1636      2.00000
      9       4.0293      2.00000
     10       4.0293      2.00000
     11       8.6952     -0.00000
     12       8.6952     -0.00000
     13      11.7942     -0.00000
     14      11.7942     -0.00000
     15      12.0525     -0.00000
     16      12.0525     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2684      2.00000
      2      -3.4395      2.00000
      3      -0.3377      2.00000
      4       1.0807      2.00000
      5       2.5182      2.00000
      6       3.5896      2.00000
      7       3.6573      2.00000
      8       4.9072      2.00000
      9       5.2027      2.00000
     10       6.3219      2.00206
     11       8.4997     -0.00000
     12       8.7546     -0.00000
     13       9.9267     -0.00000
     14      10.2085     -0.00000
     15      10.8259     -0.00000
     16      10.8713     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1528      2.00000
      2      -3.3240      2.00000
      3      -0.7086      2.00000
      4       0.8690      2.00000
      5       2.4509      2.00000
      6       3.6405      2.00000
      7       3.9049      2.00000
      8       4.8888      2.00000
      9       5.5121      2.00000
     10       6.1166      2.00001
     11       8.6145     -0.00000
     12       8.9559     -0.00000
     13       9.5647     -0.00000
     14       9.8765     -0.00000
     15      10.3966     -0.00000
     16      10.7578     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8088      2.00000
      2      -2.9804      2.00000
      3      -1.5700      2.00000
      4       0.1774      2.00000
      5       2.5771      2.00000
      6       3.9650      2.00000
      7       4.3721      2.00000
      8       5.0085      2.00000
      9       5.6394      2.00000
     10       6.0405      2.00000
     11       8.0891     -0.00000
     12       8.4939     -0.00000
     13       8.9751     -0.00000
     14       9.2762     -0.00000
     15      10.2832     -0.00000
     16      10.9012     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2452      2.00000
      2      -2.5603      2.00000
      3      -2.4181      2.00000
      4      -0.7549      2.00000
      5       3.0263      2.00000
      6       4.3810      2.00000
      7       4.6147      2.00000
      8       5.0262      2.00000
      9       5.7855      2.00000
     10       6.4668      2.02876
     11       6.9979     -0.00516
     12       7.4084     -0.00031
     13       8.4434     -0.00000
     14       9.2572     -0.00000
     15       9.4606     -0.00000
     16      10.6266     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4818      2.00000
      2      -3.4818      2.00000
      3      -1.6597      2.00000
      4      -1.6597      2.00000
      5       3.6912      2.00000
      6       3.6912      2.00000
      7       5.1801      2.00000
      8       5.1801      2.00000
      9       6.2132      2.00013
     10       6.2132      2.00013
     11       6.7403      1.66324
     12       6.7403      1.66324
     13       8.4435     -0.00000
     14       8.4435     -0.00000
     15      10.0385     -0.00000
     16      10.0385     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1389      2.00000
      2      -3.4213      2.00000
      3      -0.8152      2.00000
      4       1.1434      2.00000
      5       2.5123      2.00000
      6       3.8118      2.00000
      7       3.9366      2.00000
      8       4.9237      2.00000
      9       5.2489      2.00000
     10       6.0044      2.00000
     11       8.3573     -0.00000
     12       8.7967     -0.00000
     13       9.3772     -0.00000
     14      10.1479     -0.00000
     15      10.5003     -0.00000
     16      10.8846     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0247      2.00000
      2      -3.3059      2.00000
      3      -1.0345      2.00000
      4       0.8895      2.00000
      5       2.5507      2.00000
      6       3.1373      2.00000
      7       4.6220      2.00000
      8       4.8559      2.00000
      9       5.5409      2.00000
     10       6.1119      2.00001
     11       7.8901     -0.00000
     12       8.4613     -0.00000
     13       9.7556     -0.00000
     14       9.9718     -0.00000
     15      10.3796     -0.00000
     16      10.9899     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6855      2.00000
      2      -2.9625      2.00000
      3      -1.6668      2.00000
      4       0.1758      2.00000
      5       2.7757      2.00000
      6       2.9139      2.00000
      7       4.6779      2.00000
      8       5.2336      2.00000
      9       5.6376      2.00000
     10       6.4173      2.01362
     11       6.9176      0.31415
     12       8.7162     -0.00000
     13       9.0118     -0.00000
     14       9.8191     -0.00000
     15      10.1006     -0.00000
     16      11.2838     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1330      2.00000
      2      -2.5292      2.00000
      3      -2.4009      2.00000
      4      -0.7474      2.00000
      5       3.1915      2.00000
      6       3.2617      2.00000
      7       4.5155      2.00000
      8       4.9030      2.00000
      9       5.3261      2.00000
     10       6.6059      2.06584
     11       7.1797     -0.03177
     12       8.3615     -0.00000
     13       9.0249     -0.00000
     14       9.3197     -0.00000
     15       9.4633     -0.00000
     16      10.5818     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3942      2.00000
      2      -3.3942      2.00000
      3      -1.6455      2.00000
      4      -1.6455      2.00000
      5       3.7943      2.00000
      6       3.7943      2.00000
      7       3.9986      2.00000
      8       3.9986      2.00000
      9       6.0005      2.00000
     10       6.0005      2.00000
     11       8.0395     -0.00000
     12       8.0395     -0.00000
     13       8.7954     -0.00000
     14       8.7954     -0.00000
     15       9.8936     -0.00000
     16       9.8936     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8224      2.00000
      2      -3.2257      2.00000
      3      -1.6618      2.00000
      4       0.5797      2.00000
      5       2.6958      2.00000
      6       4.1939      2.00000
      7       4.4622      2.00000
      8       4.9179      2.00000
      9       5.5050      2.00000
     10       6.1411      2.00001
     11       8.1255     -0.00000
     12       8.1644     -0.00000
     13       8.3739     -0.00000
     14      10.0662     -0.00000
     15      10.1045     -0.00000
     16      11.2078     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7121      2.00000
      2      -3.1122      2.00000
      3      -1.7178      2.00000
      4       0.4539      2.00000
      5       2.7971      2.00000
      6       3.1149      2.00000
      7       4.4082      2.00000
      8       5.0766      2.00000
      9       5.7911      2.00000
     10       6.6311      2.04587
     11       6.9841      0.02782
     12       8.4449     -0.00000
     13       8.9367     -0.00000
     14       9.7169     -0.00000
     15      10.5085     -0.00000
     16      11.4961     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3866      2.00000
      2      -2.7762      2.00000
      3      -1.9666      2.00000
      4       0.0139      2.00000
      5       2.3394      2.00000
      6       3.0964      2.00000
      7       3.9763      2.00000
      8       4.8586      2.00000
      9       4.9480      2.00000
     10       6.8437      0.85973
     11       7.5360     -0.00001
     12       8.5172     -0.00000
     13       8.9129     -0.00000
     14       9.8365     -0.00000
     15      10.8907     -0.00000
     16      11.4736     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8666      2.00000
      2      -2.5072      2.00000
      3      -2.2273      2.00000
      4      -0.7105      2.00000
      5       2.2311      2.00000
      6       3.5006      2.00000
      7       3.7149      2.00000
      8       4.0784      2.00000
      9       4.6494      2.00000
     10       5.7776      2.00000
     11       8.7232     -0.00000
     12       8.9621     -0.00000
     13       9.4643     -0.00000
     14       9.5960     -0.00000
     15      10.5826     -0.00000
     16      10.9876     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2020      2.00000
      2      -3.2020      2.00000
      3      -1.5144      2.00000
      4      -1.5144      2.00000
      5       2.7257      2.00000
      6       2.7257      2.00000
      7       4.0567      2.00000
      8       4.0567      2.00000
      9       4.8388      2.00000
     10       4.8388      2.00000
     11       9.2791     -0.00000
     12       9.2791     -0.00000
     13       9.7433     -0.00000
     14       9.7433     -0.00000
     15      10.3477     -0.00000
     16      10.3477     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3813      2.00000
      2      -2.9134      2.00000
      3      -2.4550      2.00000
      4      -0.2396      2.00000
      5       3.1044      2.00000
      6       4.1924      2.00000
      7       4.7298      2.00000
      8       5.4542      2.00000
      9       5.9068      2.00000
     10       6.8177      1.07963
     11       7.0904     -0.06862
     12       7.1055     -0.06409
     13       8.5447     -0.00000
     14       9.0946     -0.00000
     15       9.3486     -0.00000
     16      11.7255     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2778      2.00000
      2      -2.8085      2.00000
      3      -2.4244      2.00000
      4      -0.2466      2.00000
      5       3.1506      2.00000
      6       3.4763      2.00000
      7       4.2490      2.00000
      8       4.9378      2.00000
      9       5.3482      2.00000
     10       6.9820      0.03340
     11       7.2252     -0.01648
     12       8.2999     -0.00000
     13       8.7565     -0.00000
     14       8.8981     -0.00000
     15      10.4927     -0.00000
     16      11.5390     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9774      2.00000
      2      -2.5430      2.00000
      3      -2.3497      2.00000
      4      -0.3517      2.00000
      5       2.3145      2.00000
      6       3.2505      2.00000
      7       3.8619      2.00000
      8       4.0094      2.00000
      9       4.4817      2.00000
     10       5.9286      2.00000
     11       8.6465     -0.00000
     12       8.9093     -0.00000
     13       9.6059     -0.00000
     14      10.1328     -0.00000
     15      10.6210     -0.00000
     16      11.1223     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5190      2.00000
      2      -2.5962      2.00000
      3      -1.9399      2.00000
      4      -0.7209      2.00000
      5       1.7621      2.00000
      6       2.6746      2.00000
      7       3.3400      2.00000
      8       4.0125      2.00000
      9       4.4385      2.00000
     10       4.7295      2.00000
     11       8.9615     -0.00000
     12       9.4894     -0.00000
     13       9.8418     -0.00000
     14      10.3702     -0.00000
     15      11.0232     -0.00000
     16      11.7807     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9974      2.00000
      2      -2.9974      2.00000
      3      -1.3210      2.00000
      4      -1.3210      2.00000
      5       1.9270      2.00000
      6       1.9270      2.00000
      7       3.7807      2.00000
      8       3.7807      2.00000
      9       4.3036      2.00000
     10       4.3036      2.00000
     11       9.0815     -0.00000
     12       9.0815     -0.00000
     13      10.2735     -0.00000
     14      10.2735     -0.00000
     15      11.6368     -0.00000
     16      11.6368     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1565      2.00000
      2      -2.8791      2.00000
      3      -2.4747      2.00000
      4      -0.8495      2.00000
      5       3.0168      2.00000
      6       4.3820      2.00000
      7       5.0075      2.00000
      8       5.9920      2.00000
      9       6.2422      2.00028
     10       6.4423      2.02030
     11       6.7254      1.74931
     12       7.5973     -0.00000
     13       8.3068     -0.00000
     14       8.4033     -0.00000
     15       8.9807     -0.00000
     16      11.1560     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0571      2.00000
      2      -2.8212      2.00000
      3      -2.3816      2.00000
      4      -0.8089      2.00000
      5       3.0640      2.00000
      6       3.7799      2.00000
      7       4.3639      2.00000
      8       4.8763      2.00000
      9       5.3380      2.00000
     10       6.6253      2.05207
     11       7.5011     -0.00002
     12       8.2974     -0.00000
     13       8.7574     -0.00000
     14       9.2516     -0.00000
     15       9.9053     -0.00000
     16      11.0557     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7726      2.00000
      2      -2.7015      2.00000
      3      -2.1052      2.00000
      4      -0.7425      2.00000
      5       2.4416      2.00000
      6       3.2424      2.00000
      7       3.3914      2.00000
      8       4.1846      2.00000
      9       4.5522      2.00000
     10       5.2111      2.00000
     11       9.0134     -0.00000
     12       9.4930     -0.00000
     13       9.8993     -0.00000
     14      10.0687     -0.00000
     15      10.5601     -0.00000
     16      11.1568     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3546      2.00000
      2      -2.6833      2.00000
      3      -1.6705      2.00000
      4      -0.8203      2.00000
      5       1.7149      2.00000
      6       2.3219      2.00000
      7       3.1184      2.00000
      8       3.9016      2.00000
      9       4.1480      2.00000
     10       4.4893      2.00000
     11       9.0562     -0.00000
     12       9.7627     -0.00000
     13      10.0588     -0.00000
     14      10.8707     -0.00000
     15      11.2519     -0.00000
     16      11.7126     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9259      2.00000
      2      -2.9259      2.00000
      3      -1.1750      2.00000
      4      -1.1750      2.00000
      5       1.6953      2.00000
      6       1.6953      2.00000
      7       3.2876      2.00000
      8       3.2876      2.00000
      9       4.2860      2.00000
     10       4.2860      2.00000
     11       9.2155     -0.00000
     12       9.2155     -0.00000
     13      10.4796     -0.00000
     14      10.4796     -0.00000
     15      12.1175     -0.00000
     16      12.1175     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5186      2.00000
      2      -2.5898      2.00000
      3      -2.2665      2.00000
      4      -0.7595      2.00000
      5       2.5888      2.00000
      6       4.5715      2.00000
      7       5.0284      2.00000
      8       5.2853      2.00000
      9       6.1886      2.00006
     10       7.3157     -0.00298
     11       7.3569     -0.00116
     12       7.4436     -0.00012
     13       8.3931     -0.00000
     14       8.5740     -0.00000
     15       9.3730     -0.00000
     16      10.5503     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4127      2.00000
      2      -2.4871      2.00000
      3      -2.2541      2.00000
      4      -0.7275      2.00000
      5       2.6740      2.00000
      6       3.3617      2.00000
      7       4.9450      2.00000
      8       5.2406      2.00000
      9       5.5885      2.00000
     10       6.6638      1.98814
     11       6.9084      0.37075
     12       8.7773     -0.00000
     13       9.1121     -0.00000
     14       9.3449     -0.00000
     15       9.8629     -0.00000
     16      10.5933     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1035      2.00000
      2      -2.3123      2.00000
      3      -2.1630      2.00000
      4      -0.6893      2.00000
      5       2.2589      2.00000
      6       2.9767      2.00000
      7       3.8534      2.00000
      8       4.1661      2.00000
      9       4.9481      2.00000
     10       5.4809      2.00000
     11       8.4099     -0.00000
     12       9.3698     -0.00000
     13      10.0056     -0.00000
     14      10.4143     -0.00000
     15      10.4869     -0.00000
     16      11.1146     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6235      2.00000
      2      -2.5528      2.00000
      3      -1.7108      2.00000
      4      -0.8073      2.00000
      5       1.8328      2.00000
      6       2.8768      2.00000
      7       3.2060      2.00000
      8       3.4727      2.00000
      9       4.2808      2.00000
     10       4.7167      2.00000
     11       9.4190     -0.00000
     12       9.8385     -0.00000
     13      10.1311     -0.00000
     14      10.5690     -0.00000
     15      11.0348     -0.00000
     16      11.6703     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0520      2.00000
      2      -3.0520      2.00000
      3      -1.1923      2.00000
      4      -1.1923      2.00000
      5       2.0933      2.00000
      6       2.0933      2.00000
      7       3.3213      2.00000
      8       3.3213      2.00000
      9       4.2095      2.00000
     10       4.2095      2.00000
     11       9.7572     -0.00000
     12       9.7572     -0.00000
     13      10.6578     -0.00000
     14      10.6578     -0.00000
     15      11.1296     -0.00000
     16      11.1296     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9355      2.00000
      2      -2.9539      2.00000
      3      -1.4060      2.00000
      4      -0.0988      2.00000
      5       2.3080      2.00000
      6       4.0657      2.00000
      7       4.4024      2.00000
      8       5.7467      2.00000
      9       5.8987      2.00000
     10       6.4362      2.01847
     11       8.3742     -0.00000
     12       8.5097     -0.00000
     13       9.0185     -0.00000
     14       9.3902     -0.00000
     15       9.5100     -0.00000
     16      10.4789     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8236      2.00000
      2      -2.8439      2.00000
      3      -1.4999      2.00000
      4      -0.1267      2.00000
      5       2.4060      2.00000
      6       3.0791      2.00000
      7       4.6983      2.00000
      8       5.5145      2.00000
      9       5.7614      2.00000
     10       6.9595      0.10812
     11       7.2634     -0.00851
     12       8.3226     -0.00000
     13       9.3835     -0.00000
     14       9.7672     -0.00000
     15      10.1274     -0.00000
     16      10.6941     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4928      2.00000
      2      -2.5201      2.00000
      3      -1.8564      2.00000
      4      -0.2877      2.00000
      5       2.4080      2.00000
      6       2.7447      2.00000
      7       3.8035      2.00000
      8       5.1214      2.00000
      9       5.3800      2.00000
     10       6.2686      2.00057
     11       7.1832     -0.03037
     12       9.3041     -0.00000
     13       9.6458     -0.00000
     14      10.0087     -0.00000
     15      10.8052     -0.00000
     16      10.9566     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9600      2.00000
      2      -2.5051      2.00000
      3      -2.0059      2.00000
      4      -0.7191      2.00000
      5       2.4428      2.00000
      6       3.1406      2.00000
      7       3.5973      2.00000
      8       4.0030      2.00000
      9       4.6405      2.00000
     10       5.1998      2.00000
     11       8.2575     -0.00000
     12       9.9531     -0.00000
     13      10.1068     -0.00000
     14      10.3638     -0.00000
     15      10.4784     -0.00000
     16      11.0040     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2665      2.00000
      2      -3.2665      2.00000
      3      -1.3607      2.00000
      4      -1.3607      2.00000
      5       2.9882      2.00000
      6       2.9882      2.00000
      7       3.6477      2.00000
      8       3.6477      2.00000
      9       4.4217      2.00000
     10       4.4217      2.00000
     11       9.3244     -0.00000
     12       9.3244     -0.00000
     13      10.2127     -0.00000
     14      10.2127     -0.00000
     15      11.0132     -0.00000
     16      11.0132     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1984      2.00000
      2      -3.2757      2.00000
      3      -0.6120      2.00000
      4       0.6187      2.00000
      5       2.3087      2.00000
      6       3.7448      2.00000
      7       3.7991      2.00000
      8       5.3772      2.00000
      9       5.5459      2.00000
     10       6.3406      2.00311
     11       8.6746     -0.00000
     12       8.9950     -0.00000
     13       9.6860     -0.00000
     14       9.7135     -0.00000
     15      10.2857     -0.00000
     16      10.5479     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0836      2.00000
      2      -3.1620      2.00000
      3      -0.8892      2.00000
      4       0.4936      2.00000
      5       2.3608      2.00000
      6       3.2332      2.00000
      7       4.4910      2.00000
      8       4.6525      2.00000
      9       6.0921      2.00000
     10       6.4632      2.02741
     11       8.2328     -0.00000
     12       8.9346     -0.00000
     13       9.1751     -0.00000
     14       9.6892     -0.00000
     15      10.4543     -0.00000
     16      10.8402     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7420      2.00000
      2      -2.8245      2.00000
      3      -1.6202      2.00000
      4       0.0366      2.00000
      5       2.5518      2.00000
      6       3.1918      2.00000
      7       4.2269      2.00000
      8       5.2801      2.00000
      9       5.4655      2.00000
     10       6.8051      1.18506
     11       7.1681     -0.03663
     12       8.4540     -0.00000
     13       9.3116     -0.00000
     14       9.6435     -0.00000
     15      10.6621     -0.00000
     16      11.1660     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1842      2.00000
      2      -2.5421      2.00000
      3      -2.2763      2.00000
      4      -0.7233      2.00000
      5       2.9689      2.00000
      6       3.5915      2.00000
      7       4.2661      2.00000
      8       4.8523      2.00000
      9       5.2641      2.00000
     10       6.0972      2.00000
     11       6.8183      1.07409
     12       8.5882     -0.00000
     13       8.9544     -0.00000
     14       9.7229     -0.00000
     15      10.5809     -0.00000
     16      10.7411     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4337      2.00000
      2      -3.4337      2.00000
      3      -1.5508      2.00000
      4      -1.5508      2.00000
      5       3.5901      2.00000
      6       3.5901      2.00000
      7       4.3970      2.00000
      8       4.3970      2.00000
      9       5.3085      2.00000
     10       5.3085      2.00000
     11       7.5405     -0.00001
     12       7.5405     -0.00001
     13       9.8353     -0.00000
     14       9.8353     -0.00000
     15      10.2004     -0.00000
     16      10.2004     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8502      2.00000
      2      -4.1919      2.00000
      3       0.0155      2.00000
      4       0.6601      2.00000
      5       3.8446      2.00000
      6       3.9384      2.00000
      7       4.0448      2.00000
      8       4.5667      2.00000
      9       4.6163      2.00000
     10       6.1284      2.00001
     11       7.7511     -0.00000
     12       8.9551     -0.00000
     13       9.7594     -0.00000
     14       9.9854     -0.00000
     15      10.4087     -0.00000
     16      10.8774     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7347      2.00000
      2      -4.0764      2.00000
      3      -0.3358      2.00000
      4       0.3132      2.00000
      5       3.8617      2.00000
      6       3.8716      2.00000
      7       4.3528      2.00000
      8       4.5901      2.00000
      9       5.0070      2.00000
     10       6.2461      2.00031
     11       7.5739     -0.00000
     12       9.1127     -0.00000
     13       9.5516     -0.00000
     14       9.7360     -0.00000
     15      10.1089     -0.00000
     16      10.4868     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3911      2.00000
      2      -3.7325      2.00000
      3      -1.1724      2.00000
      4      -0.5173      2.00000
      5       4.0584      2.00000
      6       4.1358      2.00000
      7       4.7794      2.00000
      8       4.9779      2.00000
      9       5.5745      2.00000
     10       6.5796      2.07087
     11       7.0423     -0.06268
     12       8.2492     -0.00000
     13       8.6133     -0.00000
     14       8.9744     -0.00000
     15       9.4335     -0.00000
     16       9.8856     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8284      2.00000
      2      -3.1696      2.00000
      3      -2.1505      2.00000
      4      -1.4924      2.00000
      5       4.5356      2.00000
      6       4.6773      2.00000
      7       5.2568      2.00000
      8       5.5392      2.00000
      9       5.9374      2.00000
     10       6.4237      2.01513
     11       7.0225     -0.04523
     12       7.2823     -0.00594
     13       7.7197     -0.00000
     14       7.9637     -0.00000
     15       8.6113     -0.00000
     16       8.7784     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0671      2.00000
      2      -3.0671      2.00000
      3      -2.4083      2.00000
      4      -2.4083      2.00000
      5       5.1655      2.00000
      6       5.1655      2.00000
      7       5.3760      2.00000
      8       5.3760      2.00000
      9       6.1150      2.00001
     10       6.1150      2.00001
     11       7.0492     -0.06626
     12       7.0492     -0.06626
     13       7.7170     -0.00000
     14       7.7170     -0.00000
     15       7.9701     -0.00000
     16       7.9701     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6946      2.00000
      2      -4.1727      2.00000
      3      -0.5242      2.00000
      4       0.5791      2.00000
      5       3.9311      2.00000
      6       4.2267      2.00000
      7       4.3279      2.00000
      8       4.6535      2.00000
      9       4.8771      2.00000
     10       5.9551      2.00000
     11       7.1450     -0.04709
     12       9.0055     -0.00000
     13       9.5558     -0.00000
     14       9.8738     -0.00000
     15      10.2917     -0.00000
     16      10.7122     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5809      2.00000
      2      -4.0573      2.00000
      3      -0.7157      2.00000
      4       0.2626      2.00000
      5       3.4515      2.00000
      6       4.0354      2.00000
      7       4.3482      2.00000
      8       5.2441      2.00000
      9       5.4849      2.00000
     10       6.0712      2.00000
     11       7.0704     -0.07090
     12       8.0907     -0.00000
     13       9.5614     -0.00000
     14       9.7883     -0.00000
     15      10.3095     -0.00000
     16      10.5727     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2432      2.00000
      2      -3.7138      2.00000
      3      -1.2927      2.00000
      4      -0.5287      2.00000
      5       3.1549      2.00000
      6       4.3109      2.00000
      7       4.4488      2.00000
      8       5.7769      2.00000
      9       6.1933      2.00007
     10       6.3719      2.00594
     11       6.6937      1.89557
     12       7.2576     -0.00947
     13       8.4270     -0.00000
     14       9.2649     -0.00000
     15      10.0155     -0.00000
     16      10.6327     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6943      2.00000
      2      -3.1519      2.00000
      3      -2.1163      2.00000
      4      -1.4851      2.00000
      5       3.4225      2.00000
      6       4.7882      2.00000
      7       4.8660      2.00000
      8       5.1241      2.00000
      9       6.1964      2.00008
     10       6.3431      2.00329
     11       6.8632      0.69988
     12       7.6852     -0.00000
     13       7.7925     -0.00000
     14       8.4707     -0.00000
     15       9.0816     -0.00000
     16       9.7736     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9636      2.00000
      2      -2.9636      2.00000
      3      -2.3934      2.00000
      4      -2.3934      2.00000
      5       4.1033      2.00000
      6       4.1033      2.00000
      7       5.3574      2.00000
      8       5.3574      2.00000
      9       5.7944      2.00000
     10       5.7944      2.00000
     11       7.5471     -0.00000
     12       7.5471     -0.00000
     13       8.2260     -0.00000
     14       8.2260     -0.00000
     15       8.7490     -0.00000
     16       8.7490     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3598      2.00000
      2      -3.9615      2.00000
      3      -1.3782      2.00000
      4      -0.1248      2.00000
      5       4.2836      2.00000
      6       4.6281      2.00000
      7       4.9166      2.00000
      8       4.9962      2.00000
      9       5.5071      2.00000
     10       5.9553      2.00000
     11       6.4922      2.03935
     12       8.3156     -0.00000
     13       8.3753     -0.00000
     14       9.6790     -0.00000
     15       9.7118     -0.00000
     16      10.1954     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2503      2.00000
      2      -3.8482      2.00000
      3      -1.4192      2.00000
      4      -0.2559      2.00000
      5       3.5024      2.00000
      6       3.9110      2.00000
      7       4.6647      2.00000
      8       5.9293      2.00000
      9       6.0493      2.00000
     10       6.4292      2.01654
     11       6.4830      2.03534
     12       7.1021     -0.06529
     13       8.3476     -0.00000
     14       9.8718     -0.00000
     15       9.9889     -0.00000
     16      10.8329     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9279      2.00000
      2      -3.5124      2.00000
      3      -1.6228      2.00000
      4      -0.7074      2.00000
      5       2.6657      2.00000
      6       3.4748      2.00000
      7       4.8481      2.00000
      8       5.1313      2.00000
      9       6.2051      2.00010
     10       6.3302      2.00248
     11       6.6051      2.06619
     12       7.9765     -0.00000
     13       8.1175     -0.00000
     14       9.3824     -0.00000
     15      10.8462     -0.00000
     16      11.1847     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4150      2.00000
      2      -2.9687      2.00000
      3      -2.1036      2.00000
      4      -1.4432      2.00000
      5       2.5016      2.00000
      6       3.6197      2.00000
      7       3.8787      2.00000
      8       5.0941      2.00000
      9       5.4875      2.00000
     10       6.1858      2.00006
     11       6.9469      0.16064
     12       8.3652     -0.00000
     13       8.8678     -0.00000
     14       9.4889     -0.00000
     15      10.2266     -0.00000
     16      11.2975     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7665      2.00000
      2      -2.7665      2.00000
      3      -2.2523      2.00000
      4      -2.2523      2.00000
      5       2.9642      2.00000
      6       2.9642      2.00000
      7       4.2578      2.00000
      8       4.2578      2.00000
      9       5.8256      2.00000
     10       5.8256      2.00000
     11       7.6308     -0.00000
     12       7.6308     -0.00000
     13       9.6136     -0.00000
     14       9.6136     -0.00000
     15      10.5027     -0.00000
     16      10.5027     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9316      2.00000
      2      -3.5826      2.00000
      3      -2.1617      2.00000
      4      -0.9974      2.00000
      5       4.6813      2.00000
      6       5.1453      2.00000
      7       5.3709      2.00000
      8       5.5792      2.00000
      9       5.9135      2.00000
     10       6.1889      2.00006
     11       6.4949      2.04057
     12       7.3150     -0.00302
     13       7.3729     -0.00078
     14       8.5389     -0.00000
     15       8.8365     -0.00000
     16       9.6609     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8289      2.00000
      2      -3.4741      2.00000
      3      -2.1299      2.00000
      4      -1.0050      2.00000
      5       3.8648      2.00000
      6       4.1267      2.00000
      7       5.0581      2.00000
      8       5.4927      2.00000
      9       5.8547      2.00000
     10       6.2788      2.00074
     11       6.8188      1.07022
     12       7.5241     -0.00001
     13       7.7536     -0.00000
     14       9.0361     -0.00000
     15       9.5878     -0.00000
     16      10.3553     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5316      2.00000
      2      -3.1560      2.00000
      3      -2.0905      2.00000
      4      -1.1056      2.00000
      5       2.7067      2.00000
      6       3.1839      2.00000
      7       4.1209      2.00000
      8       5.1481      2.00000
      9       5.3807      2.00000
     10       6.0778      2.00000
     11       6.6653      1.98450
     12       8.7927     -0.00000
     13       9.0985     -0.00000
     14       9.6635     -0.00000
     15      10.7312     -0.00000
     16      11.2945     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0809      2.00000
      2      -2.6558      2.00000
      3      -2.2032      2.00000
      4      -1.4575      2.00000
      5       2.1075      2.00000
      6       2.8497      2.00000
      7       2.9957      2.00000
      8       4.1011      2.00000
      9       5.6096      2.00000
     10       6.0646      2.00000
     11       7.1485     -0.04547
     12       8.4470     -0.00000
     13      10.0205     -0.00000
     14      10.8168     -0.00000
     15      10.9676     -0.00000
     16      11.8803     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5772      2.00000
      2      -2.5772      2.00000
      3      -2.0400      2.00000
      4      -2.0400      2.00000
      5       2.2321      2.00000
      6       2.2321      2.00000
      7       3.2470      2.00000
      8       3.2470      2.00000
      9       5.9149      2.00000
     10       5.9149      2.00000
     11       7.7791     -0.00000
     12       7.7791     -0.00000
     13      10.3892     -0.00000
     14      10.3892     -0.00000
     15      11.8775     -0.00000
     16      11.8775     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8016      2.00000
      2      -3.1724      2.00000
      3      -2.3732      2.00000
      4      -1.6620      2.00000
      5       4.4826      2.00000
      6       5.3118      2.00000
      7       5.8393      2.00000
      8       5.9994      2.00000
      9       6.1918      2.00007
     10       6.6373      2.03798
     11       6.8757      0.60178
     12       7.0958     -0.06722
     13       7.1609     -0.03982
     14       7.7411     -0.00000
     15       7.8990     -0.00000
     16       8.9747     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7010      2.00000
      2      -3.0709      2.00000
      3      -2.3280      2.00000
      4      -1.6194      2.00000
      5       4.0036      2.00000
      6       4.4900      2.00000
      7       4.8015      2.00000
      8       5.3007      2.00000
      9       5.7684      2.00000
     10       6.5493      2.06436
     11       6.7060      1.84493
     12       7.8950     -0.00000
     13       8.2643     -0.00000
     14       8.5102     -0.00000
     15       9.1831     -0.00000
     16       9.5623     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4124      2.00000
      2      -2.7786      2.00000
      3      -2.2398      2.00000
      4      -1.5416      2.00000
      5       2.7898      2.00000
      6       3.3556      2.00000
      7       3.8424      2.00000
      8       4.4827      2.00000
      9       5.0029      2.00000
     10       6.3926      2.00882
     11       7.0317     -0.05472
     12       8.6082     -0.00000
     13       9.7286     -0.00000
     14       9.9614     -0.00000
     15      10.6347     -0.00000
     16      11.0666     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9845      2.00000
      2      -2.3435      2.00000
      3      -2.2588      2.00000
      4      -1.5816      2.00000
      5       2.0801      2.00000
      6       2.6468      2.00000
      7       2.7591      2.00000
      8       3.3828      2.00000
      9       5.3878      2.00000
     10       6.2114      2.00012
     11       7.4715     -0.00005
     12       8.4032     -0.00000
     13      10.5517     -0.00000
     14      11.2290     -0.00000
     15      11.4424     -0.00000
     16      11.8901     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5352      2.00000
      2      -2.5352      2.00000
      3      -1.8800      2.00000
      4      -1.8800      2.00000
      5       2.0839      2.00000
      6       2.0839      2.00000
      7       2.7052      2.00000
      8       2.7052      2.00000
      9       5.8431      2.00000
     10       5.8431      2.00000
     11       7.9738     -0.00000
     12       7.9738     -0.00000
     13      10.8799     -0.00000
     14      10.8799     -0.00000
     15      12.0259     -0.00000
     16      12.0259     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1826      2.00000
      2      -3.2473      2.00000
      3      -1.7488      2.00000
      4      -1.5618      2.00000
      5       4.0895      2.00000
      6       4.8644      2.00000
      7       5.3566      2.00000
      8       5.7185      2.00000
      9       6.3852      2.00768
     10       7.1330     -0.05265
     11       7.3215     -0.00262
     12       7.5488     -0.00000
     13       7.8375     -0.00000
     14       7.9313     -0.00000
     15       7.9949     -0.00000
     16       8.6818     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0755      2.00000
      2      -3.1445      2.00000
      3      -1.7489      2.00000
      4      -1.5258      2.00000
      5       3.6300      2.00000
      6       4.2004      2.00000
      7       4.5592      2.00000
      8       5.9274      2.00000
      9       6.0254      2.00000
     10       6.8362      0.92245
     11       7.0694     -0.07086
     12       7.5442     -0.00000
     13       8.0882     -0.00000
     14       8.3509     -0.00000
     15       9.4778     -0.00000
     16       9.8286     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7621      2.00000
      2      -2.8476      2.00000
      3      -1.8231      2.00000
      4      -1.4705      2.00000
      5       2.6207      2.00000
      6       3.3187      2.00000
      7       4.3790      2.00000
      8       4.5902      2.00000
      9       4.8441      2.00000
     10       6.8149      1.10301
     11       7.3854     -0.00057
     12       8.2072     -0.00000
     13       8.7367     -0.00000
     14      10.0782     -0.00000
     15      10.6452     -0.00000
     16      11.2742     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2720      2.00000
      2      -2.4005      2.00000
      3      -2.1301      2.00000
      4      -1.5550      2.00000
      5       2.2486      2.00000
      6       2.6834      2.00000
      7       3.4015      2.00000
      8       3.4906      2.00000
      9       5.0850      2.00000
     10       6.3189      2.00192
     11       7.7601     -0.00000
     12       8.2506     -0.00000
     13      10.0307     -0.00000
     14      11.0829     -0.00000
     15      11.5008     -0.00000
     16      11.6537     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6779      2.00000
      2      -2.6779      2.00000
      3      -1.9042      2.00000
      4      -1.9042      2.00000
      5       2.5636      2.00000
      6       2.5636      2.00000
      7       2.7850      2.00000
      8       2.7850      2.00000
      9       5.6849      2.00000
     10       5.6849      2.00000
     11       8.0933     -0.00000
     12       8.0933     -0.00000
     13      11.0018     -0.00000
     14      11.0018     -0.00000
     15      11.5699     -0.00000
     16      11.5699     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5750      2.00000
      2      -3.6704      2.00000
      3      -0.8969      2.00000
      4      -0.8011      2.00000
      5       3.8362      2.00000
      6       4.3897      2.00000
      7       4.6271      2.00000
      8       5.2164      2.00000
      9       5.7369      2.00000
     10       6.9478      0.15668
     11       7.8496     -0.00000
     12       8.1851     -0.00000
     13       8.7848     -0.00000
     14       8.8072     -0.00000
     15       9.0478     -0.00000
     16       9.2704     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4625      2.00000
      2      -3.5611      2.00000
      3      -1.0042      2.00000
      4      -0.8372      2.00000
      5       3.4026      2.00000
      6       3.9775      2.00000
      7       4.1212      2.00000
      8       5.6713      2.00000
      9       6.5299      2.05657
     10       7.0629     -0.07024
     11       7.4629     -0.00007
     12       7.6642     -0.00000
     13       7.8691     -0.00000
     14       8.4853     -0.00000
     15      10.0850     -0.00000
     16      10.4616     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1294      2.00000
      2      -3.2396      2.00000
      3      -1.4086      2.00000
      4      -1.0080      2.00000
      5       2.8538      2.00000
      6       3.2293      2.00000
      7       4.2797      2.00000
      8       5.5050      2.00000
      9       5.6947      2.00000
     10       6.9933      0.00487
     11       7.1227     -0.05722
     12       7.7214     -0.00000
     13       8.4354     -0.00000
     14       8.8872     -0.00000
     15      10.9223     -0.00000
     16      11.3043     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5918      2.00000
      2      -2.7296      2.00000
      3      -2.1021      2.00000
      4      -1.4484      2.00000
      5       2.9461      2.00000
      6       3.0074      2.00000
      7       4.2927      2.00000
      8       4.4516      2.00000
      9       4.9646      2.00000
     10       6.3479      2.00364
     11       7.5422     -0.00001
     12       8.2814     -0.00000
     13       8.6106     -0.00000
     14      10.0872     -0.00000
     15      10.3691     -0.00000
     16      11.6284     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8877      2.00000
      2      -2.8877      2.00000
      3      -2.0889      2.00000
      4      -2.0889      2.00000
      5       3.4114      2.00000
      6       3.4114      2.00000
      7       3.5734      2.00000
      8       3.5734      2.00000
      9       5.5694      2.00000
     10       5.5694      2.00000
     11       8.0199     -0.00000
     12       8.0199     -0.00000
     13       9.4551     -0.00000
     14       9.4551     -0.00000
     15      11.0982     -0.00000
     16      11.0982     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8089      2.00000
      2      -4.0176      2.00000
      3      -0.1682      2.00000
      4       0.0682      2.00000
      5       3.7689      2.00000
      6       4.0768      2.00000
      7       4.1016      2.00000
      8       4.8115      2.00000
      9       5.0008      2.00000
     10       6.4827      2.03521
     11       8.0576     -0.00000
     12       8.8275     -0.00000
     13       9.3913     -0.00000
     14       9.6672     -0.00000
     15       9.9041     -0.00000
     16      10.1990     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6938      2.00000
      2      -3.9040      2.00000
      3      -0.4516      2.00000
      4      -0.1147      2.00000
      5       3.6020      2.00000
      6       3.8542      2.00000
      7       4.0928      2.00000
      8       4.7531      2.00000
      9       5.9427      2.00000
     10       6.6119      2.06264
     11       7.8155     -0.00000
     12       8.4609     -0.00000
     13       8.7289     -0.00000
     14       9.2936     -0.00000
     15       9.9629     -0.00000
     16      10.6662     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3515      2.00000
      2      -3.5668      2.00000
      3      -1.2037      2.00000
      4      -0.6571      2.00000
      5       3.5750      2.00000
      6       3.6441      2.00000
      7       4.3166      2.00000
      8       5.3856      2.00000
      9       6.2729      2.00064
     10       6.9483      0.15465
     11       7.3239     -0.00249
     12       7.6031     -0.00000
     13       7.7725     -0.00000
     14       8.9531     -0.00000
     15       9.7686     -0.00000
     16      11.1189     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7921      2.00000
      2      -3.0194      2.00000
      3      -2.1395      2.00000
      4      -1.4556      2.00000
      5       3.7965      2.00000
      6       4.0826      2.00000
      7       4.8216      2.00000
      8       5.4043      2.00000
      9       5.6010      2.00000
     10       6.4415      2.02005
     11       6.9304      0.24165
     12       7.4982     -0.00002
     13       8.3184     -0.00000
     14       8.5497     -0.00000
     15       8.7966     -0.00000
     16      10.4301     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0384      2.00000
      2      -3.0384      2.00000
      3      -2.2923      2.00000
      4      -2.2923      2.00000
      5       4.4229      2.00000
      6       4.4229      2.00000
      7       4.8280      2.00000
      8       4.8280      2.00000
      9       5.6334      2.00000
     10       5.6334      2.00000
     11       7.4909     -0.00003
     12       7.4909     -0.00003
     13       8.1177     -0.00000
     14       8.1177     -0.00000
     15       9.4215     -0.00000
     16       9.4215     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.693 -67.175   0.028   0.006  -0.000   0.045   0.010  -0.000
-67.175 116.106  -0.047  -0.011   0.000  -0.075  -0.017   0.000
  0.028  -0.047   9.171  -0.000  -0.000  14.605  -0.000  -0.000
  0.006  -0.011  -0.000   9.173  -0.000  -0.000  14.608  -0.000
 -0.000   0.000  -0.000  -0.000   9.172  -0.000  -0.000  14.607
  0.045  -0.075  14.605  -0.000  -0.000  23.268  -0.000  -0.000
  0.010  -0.017  -0.000  14.608  -0.000  -0.000  23.272  -0.000
 -0.000   0.000  -0.000  -0.000  14.607  -0.000  -0.000  23.270
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.006
 -0.000   0.000   0.001   0.004   0.000   0.001   0.006   0.000
  0.001  -0.002  -0.002   0.001   0.000  -0.003   0.002   0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000  -0.000   0.001
  0.001  -0.001  -0.004   0.000  -0.000  -0.007   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.971   0.006  -0.096  -0.027   0.000   0.017   0.006  -0.000   0.000  -0.001  -0.003   0.000   0.002
  0.006   0.006   0.043   0.011   0.000  -0.010  -0.003   0.000   0.000   0.000   0.001   0.000   0.000
 -0.096   0.043   2.620  -0.002   0.000  -0.651   0.003   0.000   0.000   0.018  -0.043   0.000  -0.010
 -0.027   0.011  -0.002   2.502   0.000   0.003  -0.625   0.000   0.000   0.032   0.009   0.000  -0.000
  0.000  -0.000   0.000   0.000   2.641   0.000  -0.000  -0.671   0.102   0.000   0.000   0.014   0.000
  0.017  -0.010  -0.651   0.003  -0.000   0.192  -0.001  -0.000   0.000  -0.005   0.011   0.000   0.002
  0.006  -0.003   0.003  -0.625   0.000  -0.001   0.185   0.000  -0.000  -0.007  -0.002   0.000   0.001
  0.000   0.000   0.000   0.000  -0.671   0.000   0.000   0.201  -0.025   0.000   0.000  -0.004   0.000
  0.000   0.000   0.000   0.000   0.102   0.000  -0.000  -0.025   0.020   0.000   0.000  -0.001   0.000
 -0.001   0.000   0.018   0.032  -0.000  -0.005  -0.007   0.000   0.000   0.006   0.001   0.000   0.000
 -0.003   0.001  -0.043   0.009   0.000   0.011  -0.002   0.000  -0.000   0.001   0.020   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.014  -0.000  -0.000  -0.004  -0.001   0.000   0.000   0.006   0.000
  0.002   0.000  -0.010  -0.000  -0.000   0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.78681    -7.78681    -7.78681
  Ewald    -214.50974  -224.22354  -213.60081    -0.00000    -3.45118     0.00000
  Hartree     8.08583     4.85814     9.34645    -0.00000    -0.74341    -0.00000
  E(xc)     -80.00357   -80.00619   -79.71631     0.00000    -0.08956     0.00000
  Local    -101.92945   -90.05425  -103.78393     0.00000     3.59939     0.00000
  n-local   331.56022   331.57986   329.57834    -0.21661     0.45242    -0.85034
  augment   -68.72778   -68.88660   -68.47670    -0.00000    -0.17441    -0.00000
  Kinetic   132.97100   134.31883   135.06367     0.94469     0.63408     0.05653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34029    -0.20056     0.62391     0.00000     0.22733     0.00000
  in kB      -4.45205    -2.62395     8.16255     0.00000     2.97415     0.00000
  external pressure =        0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      122.46
      direct lattice vectors                 reciprocal lattice vectors
     4.353423271  0.000000000  0.000000000     0.229704290  0.000000000  0.000000000
     0.000000000  4.454546451 -0.782617108     0.000000000  0.223298272 -0.006781702
     0.000000000  0.190771469  6.281452988     0.000000000  0.027821118  0.158353891

  length of vectors
     4.353423271  4.522772781  6.284349241     0.229704290  0.223401230  0.160779257


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.311E-13 0.721E+01 0.594E+00   0.158E-14 -.112E+02 -.153E+01   0.139E-16 0.399E+01 0.984E+00   0.108E-14 0.170E-02 -.938E-03
   -.166E-13 -.657E+01 -.896E+00   0.616E-15 0.965E+01 0.863E+00   0.000E+00 -.313E+01 -.118E+00   -.222E-14 -.169E-02 -.761E-03
   -.353E-13 0.657E+01 0.896E+00   0.316E-14 -.965E+01 -.863E+00   0.000E+00 0.313E+01 0.118E+00   0.155E-14 0.169E-02 0.761E-03
   -.184E-13 -.721E+01 -.594E+00   -.475E-14 0.112E+02 0.153E+01   -.139E-16 -.399E+01 -.984E+00   -.177E-14 -.170E-02 0.938E-03
 -----------------------------------------------------------------------------------------------
   -.101E-12 0.236E-06 0.162E-04   0.607E-15 0.178E-14 0.666E-15   0.000E+00 0.000E+00 0.000E+00   -.136E-14 0.315E-09 0.670E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.26507      3.43174      3.92967         0.000000      0.005210      0.048835
      1.08836      0.98948      4.75505         0.000000     -0.055219     -0.152130
      3.26507      3.65584      0.74379         0.000000      0.055219      0.152130
      1.08836      1.21358      1.56917         0.000000     -0.005210     -0.048835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.22915315 eV

  energy  without entropy=      -16.23116534  energy(sigma->0) =      -16.22982388
 
 d Force = 0.1157152E-01[ 0.102E-01, 0.130E-01]  d Energy = 0.8441781E-02 0.313E-02
 d Force =-0.7761786E+00[-0.798E+00,-0.754E+00]  d Ewald  =-0.2368416E+01 0.159E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.8262: real time    4.8854


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8606: real time    0.8621
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8756: real time    0.8823

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.3405346E-02  (-0.4122605E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2023988 magnetization 

 Broyden mixing:
  rms(total) = 0.60163E-02    rms(broyden)= 0.60158E-02
  rms(prec ) = 0.10941E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.77635354
  Ewald energy   TEWEN  =      -651.89270677
  -Hartree energ DENC   =       -22.37469945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70295123
  PAW double counting   =      1125.05694538     -909.42291184
  entropy T*S    EENTRO =         0.00143704
  eigenvalues    EBANDS =        34.07589990
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23255695 eV

  energy without entropy =      -16.23399399  energy(sigma->0) =      -16.23303596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0186: real time    1.0202
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0300: real time    0.0318
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0653

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.7187423E-04  (-0.1601962E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2027714 magnetization 

 Broyden mixing:
  rms(total) = 0.35953E-02    rms(broyden)= 0.35953E-02
  rms(prec ) = 0.69373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1152
  1.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.77635354
  Ewald energy   TEWEN  =      -651.89270677
  -Hartree energ DENC   =       -22.40681197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70515577
  PAW double counting   =      1126.16931975     -910.53594266
  entropy T*S    EENTRO =         0.00142245
  eigenvalues    EBANDS =        34.11081613
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23262883 eV

  energy without entropy =      -16.23405127  energy(sigma->0) =      -16.23310297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9294: real time    0.9305
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9431: real time    0.9529

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.4943167E-04  (-0.7679769E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2020286 magnetization 

 Broyden mixing:
  rms(total) = 0.11656E-02    rms(broyden)= 0.11656E-02
  rms(prec ) = 0.21951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
  0.9665  2.2474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.77635354
  Ewald energy   TEWEN  =      -651.89270677
  -Hartree energ DENC   =       -22.44032452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70819809
  PAW double counting   =      1125.22507523     -909.59241779
  entropy T*S    EENTRO =         0.00140640
  eigenvalues    EBANDS =        34.14815613
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23257939 eV

  energy without entropy =      -16.23398579  energy(sigma->0) =      -16.23304819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6842: real time    0.6850
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6979: real time    0.7074

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.3947997E-05  (-0.1302487E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2017203 magnetization 

 Broyden mixing:
  rms(total) = 0.45861E-03    rms(broyden)= 0.45861E-03
  rms(prec ) = 0.56069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7676
  1.0611  2.5347  1.7071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.77635354
  Ewald energy   TEWEN  =      -651.89270677
  -Hartree energ DENC   =       -22.45487596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70955887
  PAW double counting   =      1125.06184298     -909.42898242
  entropy T*S    EENTRO =         0.00139897
  eigenvalues    EBANDS =        34.16387661
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23257545 eV

  energy without entropy =      -16.23397441  energy(sigma->0) =      -16.23304177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5883: real time    0.5898
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5930: real time    0.6036

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1483992E-06  (-0.1857825E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.2017203 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.77635354
  Ewald energy   TEWEN  =      -651.89270677
  -Hartree energ DENC   =       -22.45562031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70965953
  PAW double counting   =      1125.43507924     -909.80161680
  entropy T*S    EENTRO =         0.00139896
  eigenvalues    EBANDS =        34.16411960
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.23257559 eV

  energy without entropy =      -16.23397456  energy(sigma->0) =      -16.23304192


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.0576       2 -86.1278       3 -86.1278       4 -86.0576
 
 
 
 E-fermi :   6.8141     XC(G=0):  -9.5065     alpha+bet :-11.6773


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4218      2.00000
      2      -3.0650      2.00000
      3      -0.4649      2.00000
      4       0.9004      2.00000
      5       2.3759      2.00000
      6       3.5112      2.00000
      7       3.5455      2.00000
      8       4.6745      2.00000
      9       5.4465      2.00000
     10       5.9963      2.00000
     11       8.6223     -0.00000
     12       9.7512     -0.00000
     13      10.1177     -0.00000
     14      10.1309     -0.00000
     15      10.7399     -0.00000
     16      10.7822     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3060      2.00000
      2      -2.9493      2.00000
      3      -0.8420      2.00000
      4       0.8779      2.00000
      5       2.1279      2.00000
      6       3.6390      2.00000
      7       3.6862      2.00000
      8       4.6854      2.00000
      9       5.6208      2.00000
     10       5.8758      2.00000
     11       8.8399     -0.00000
     12       9.4169     -0.00000
     13      10.0353     -0.00000
     14      10.1189     -0.00000
     15      10.3268     -0.00000
     16      10.6359     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9614      2.00000
      2      -2.6047      2.00000
      3      -1.7118      2.00000
      4       0.4811      2.00000
      5       1.9563      2.00000
      6       3.9904      2.00000
      7       4.1142      2.00000
      8       4.4409      2.00000
      9       5.8407      2.00000
     10       6.0022      2.00000
     11       8.1577     -0.00000
     12       8.2064     -0.00000
     13       9.9043     -0.00000
     14      10.0071     -0.00000
     15      10.4900     -0.00000
     16      11.0008     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3967      2.00000
      2      -2.7071      2.00000
      3      -2.0410      2.00000
      4      -0.3842      2.00000
      5       2.3296      2.00000
      6       3.7521      2.00000
      7       4.5763      2.00000
      8       4.7076      2.00000
      9       6.1539      2.00003
     10       6.3713      2.00755
     11       7.0757     -0.06901
     12       7.1223     -0.05158
     13       9.0406     -0.00000
     14       9.1399     -0.00000
     15      10.8843     -0.00000
     16      11.4884     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6316      2.00000
      2      -3.6316      2.00000
      3      -1.2818      2.00000
      4      -1.2818      2.00000
      5       2.9821      2.00000
      6       2.9821      2.00000
      7       5.1005      2.00000
      8       5.1005      2.00000
      9       6.1416      2.00002
     10       6.1416      2.00002
     11       6.8346      0.82756
     12       6.8346      0.82756
     13       8.6256     -0.00000
     14       8.6256     -0.00000
     15      11.2940     -0.00000
     16      11.2940     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3221      2.00000
      2      -2.9803      2.00000
      3      -0.8494      2.00000
      4       0.9041      2.00000
      5       2.0446      2.00000
      6       3.6323      2.00000
      7       3.7929      2.00000
      8       4.8981      2.00000
      9       5.5527      2.00000
     10       6.0142      2.00000
     11       8.7049     -0.00000
     12       9.4207     -0.00000
     13       9.7558     -0.00000
     14      10.2053     -0.00000
     15      10.4259     -0.00000
     16      10.5989     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2074      2.00000
      2      -2.8652      2.00000
      3      -1.0984      2.00000
      4       0.8391      2.00000
      5       1.9772      2.00000
      6       3.0725      2.00000
      7       4.5153      2.00000
      8       4.5892      2.00000
      9       5.4571      2.00000
     10       6.4418      2.02438
     11       7.9400     -0.00000
     12       9.5982     -0.00000
     13       9.7014     -0.00000
     14      10.0962     -0.00000
     15      10.3179     -0.00000
     16      10.8555     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8664      2.00000
      2      -2.5233      2.00000
      3      -1.7846      2.00000
      4       0.4303      2.00000
      5       2.0244      2.00000
      6       2.9277      2.00000
      7       4.1895      2.00000
      8       5.1246      2.00000
      9       5.3441      2.00000
     10       6.5844      2.06892
     11       7.0907     -0.06475
     12       8.9485     -0.00000
     13       9.6888     -0.00000
     14      10.0533     -0.00000
     15      10.5629     -0.00000
     16      11.2894     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3100      2.00000
      2      -2.6816      2.00000
      3      -1.9663      2.00000
      4      -0.3637      2.00000
      5       2.4134      2.00000
      6       3.2827      2.00000
      7       3.7220      2.00000
      8       4.9506      2.00000
      9       5.2319      2.00000
     10       6.4256      2.01918
     11       6.9702      0.03016
     12       8.7156     -0.00000
     13       8.8845     -0.00000
     14      10.0905     -0.00000
     15      10.7143     -0.00000
     16      11.2013     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5635      2.00000
      2      -3.5635      2.00000
      3      -1.2230      2.00000
      4      -1.2230      2.00000
      5       3.0321      2.00000
      6       3.0321      2.00000
      7       4.0100      2.00000
      8       4.0100      2.00000
      9       5.8285      2.00000
     10       5.8285      2.00000
     11       7.6734     -0.00000
     12       7.6734     -0.00000
     13       9.5325     -0.00000
     14       9.5325     -0.00000
     15      10.9639     -0.00000
     16      10.9639     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0324      2.00000
      2      -2.7416      2.00000
      3      -1.6740      2.00000
      4       0.5630      2.00000
      5       1.8357      2.00000
      6       3.9842      2.00000
      7       4.4064      2.00000
      8       4.6295      2.00000
      9       5.8516      2.00000
     10       6.5571      2.06989
     11       8.1499     -0.00000
     12       8.2054     -0.00000
     13       9.6469     -0.00000
     14       9.9370     -0.00000
     15      10.2341     -0.00000
     16      10.9447     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9211      2.00000
      2      -2.6291      2.00000
      3      -1.7481      2.00000
      4       0.5010      2.00000
      5       1.9343      2.00000
      6       2.9702      2.00000
      7       4.3486      2.00000
      8       5.1933      2.00000
      9       5.5392      2.00000
     10       6.6656      1.94761
     11       7.3072     -0.00270
     12       8.8854     -0.00000
     13       9.6758     -0.00000
     14       9.8382     -0.00000
     15      10.4204     -0.00000
     16      11.3104     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5921      2.00000
      2      -2.2987      2.00000
      3      -2.0482      2.00000
      4       0.2291      2.00000
      5       2.2099      2.00000
      6       2.2835      2.00000
      7       3.7816      2.00000
      8       4.7624      2.00000
      9       4.9279      2.00000
     10       6.7106      1.75918
     11       7.2721     -0.00562
     12       9.1585     -0.00000
     13       9.5010     -0.00000
     14      10.5529     -0.00000
     15      10.8122     -0.00000
     16      11.9907     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0643      2.00000
      2      -2.6494      2.00000
      3      -1.7586      2.00000
      4      -0.3388      2.00000
      5       2.2192      2.00000
      6       2.6615      2.00000
      7       3.4987      2.00000
      8       3.7309      2.00000
      9       4.4912      2.00000
     10       5.6656      2.00000
     11       8.3995     -0.00000
     12       9.3212     -0.00000
     13      10.0089     -0.00000
     14      10.4844     -0.00000
     15      10.7759     -0.00000
     16      11.5598     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3826      2.00000
      2      -3.3826      2.00000
      3      -1.0697      2.00000
      4      -1.0697      2.00000
      5       2.7398      2.00000
      6       2.7398      2.00000
      7       3.1815      2.00000
      8       3.1815      2.00000
      9       4.8039      2.00000
     10       4.8039      2.00000
     11       9.4367     -0.00000
     12       9.4367     -0.00000
     13       9.7776     -0.00000
     14       9.7776     -0.00000
     15      11.3323     -0.00000
     16      11.3323     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6021      2.00000
      2      -2.6051      2.00000
      3      -2.3254      2.00000
      4      -0.1071      2.00000
      5       2.1727      2.00000
      6       3.9491      2.00000
      7       4.5072      2.00000
      8       5.1695      2.00000
      9       6.2401      2.00038
     10       7.1038     -0.05972
     11       7.1084     -0.05777
     12       7.4050     -0.00024
     13       9.0932     -0.00000
     14       9.1056     -0.00000
     15      10.2322     -0.00000
     16      11.6659     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4971      2.00000
      2      -2.5610      2.00000
      3      -2.2426      2.00000
      4      -0.0916      2.00000
      5       2.2574      2.00000
      6       3.2815      2.00000
      7       3.9110      2.00000
      8       5.1978      2.00000
      9       5.4293      2.00000
     10       6.7289      1.65353
     11       7.2550     -0.00781
     12       8.8139     -0.00000
     13       9.0093     -0.00000
     14       9.8076     -0.00000
     15      10.4787     -0.00000
     16      11.4706     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1914      2.00000
      2      -2.5318      2.00000
      3      -1.9638      2.00000
      4      -0.1218      2.00000
      5       2.1692      2.00000
      6       2.5049      2.00000
      7       3.6261      2.00000
      8       3.8926      2.00000
      9       4.4938      2.00000
     10       5.9179      2.00000
     11       8.4836     -0.00000
     12       9.2056     -0.00000
     13      10.0893     -0.00000
     14      10.5826     -0.00000
     15      10.7339     -0.00000
     16      11.4829     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7203      2.00000
      2      -2.7169      2.00000
      3      -1.4859      2.00000
      4      -0.3789      2.00000
      5       1.6815      2.00000
      6       2.6619      2.00000
      7       2.8541      2.00000
      8       3.3749      2.00000
      9       4.1828      2.00000
     10       4.7867      2.00000
     11       8.8338     -0.00000
     12       9.5705     -0.00000
     13      10.0355     -0.00000
     14      11.2964     -0.00000
     15      11.6465     -0.00000
     16      11.9525     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.1708      2.00000
      2      -3.1708      2.00000
      3      -0.8978      2.00000
      4      -0.8978      2.00000
      5       1.8912      2.00000
      6       1.8912      2.00000
      7       3.2176      2.00000
      8       3.2176      2.00000
      9       4.1516      2.00000
     10       4.1516      2.00000
     11       8.9824     -0.00000
     12       8.9824     -0.00000
     13      11.1787     -0.00000
     14      11.1787     -0.00000
     15      11.7929     -0.00000
     16      11.7929     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      2.00000
      2      -3.0160      2.00000
      3      -2.1644      2.00000
      4      -0.4527      2.00000
      5       2.4941      2.00000
      6       3.5059      2.00000
      7       4.8743      2.00000
      8       5.8951      2.00000
      9       6.2649      2.00072
     10       6.3047      2.00187
     11       6.7149      1.73534
     12       8.1581     -0.00000
     13       8.3765     -0.00000
     14       8.6963     -0.00000
     15      10.2432     -0.00000
     16      11.9724     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2017      2.00000
      2      -2.9624      2.00000
      3      -2.0654      2.00000
      4      -0.4099      2.00000
      5       2.5495      2.00000
      6       3.5202      2.00000
      7       3.6482      2.00000
      8       4.6918      2.00000
      9       5.5988      2.00000
     10       6.8487      0.71161
     11       7.4005     -0.00027
     12       8.1676     -0.00000
     13       9.5201     -0.00000
     14       9.6443     -0.00000
     15      10.4091     -0.00000
     16      11.4482     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9168      2.00000
      2      -2.8493      2.00000
      3      -1.7777      2.00000
      4      -0.3415      2.00000
      5       2.3350      2.00000
      6       2.6747      2.00000
      7       3.2930      2.00000
      8       3.6319      2.00000
      9       4.4725      2.00000
     10       5.4658      2.00000
     11       9.3026     -0.00000
     12       9.3968     -0.00000
     13       9.8916     -0.00000
     14      10.0364     -0.00000
     15      10.9275     -0.00000
     16      11.6660     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4984      2.00000
      2      -2.8307      2.00000
      3      -1.3340      2.00000
      4      -0.4346      2.00000
      5       1.5964      2.00000
      6       2.2022      2.00000
      7       2.8346      2.00000
      8       3.5809      2.00000
      9       3.9580      2.00000
     10       4.4239      2.00000
     11       8.7645     -0.00000
     12       9.1734     -0.00000
     13      11.1339     -0.00000
     14      11.3681     -0.00000
     15      11.3905     -0.00000
     16      12.2165     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0704      2.00000
      2      -3.0704      2.00000
      3      -0.8209      2.00000
      4      -0.8209      2.00000
      5       1.5797      2.00000
      6       1.5797      2.00000
      7       3.1598      2.00000
      8       3.1598      2.00000
      9       3.9996      2.00000
     10       3.9996      2.00000
     11       8.6951     -0.00000
     12       8.6951     -0.00000
     13      11.7607     -0.00000
     14      11.7607     -0.00000
     15      12.0503     -0.00000
     16      12.0503     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2800      2.00000
      2      -3.4660      2.00000
      3      -0.3394      2.00000
      4       1.0826      2.00000
      5       2.4939      2.00000
      6       3.5799      2.00000
      7       3.6456      2.00000
      8       4.8909      2.00000
      9       5.1762      2.00000
     10       6.3138      2.00230
     11       8.4581     -0.00000
     12       8.7275     -0.00000
     13       9.9086     -0.00000
     14      10.2039     -0.00000
     15      10.8372     -0.00000
     16      10.8811     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1643      2.00000
      2      -3.3503      2.00000
      3      -0.7116      2.00000
      4       0.8658      2.00000
      5       2.4301      2.00000
      6       3.6317      2.00000
      7       3.8908      2.00000
      8       4.8759      2.00000
      9       5.4857      2.00000
     10       6.1066      2.00001
     11       8.5719     -0.00000
     12       8.9369     -0.00000
     13       9.5557     -0.00000
     14       9.8786     -0.00000
     15      10.3975     -0.00000
     16      10.7508     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8197      2.00000
      2      -3.0060      2.00000
      3      -1.5752      2.00000
      4       0.1643      2.00000
      5       2.5639      2.00000
      6       3.9565      2.00000
      7       4.3557      2.00000
      8       5.0011      2.00000
      9       5.6298      2.00000
     10       6.0102      2.00000
     11       8.0888     -0.00000
     12       8.4796     -0.00000
     13       8.9373     -0.00000
     14       9.2791     -0.00000
     15      10.2637     -0.00000
     16      10.8843     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2553      2.00000
      2      -2.5677      2.00000
      3      -2.4425      2.00000
      4      -0.7741      2.00000
      5       3.0175      2.00000
      6       4.3743      2.00000
      7       4.6071      2.00000
      8       5.0045      2.00000
      9       5.7752      2.00000
     10       6.4406      2.02395
     11       7.0001     -0.03250
     12       7.3998     -0.00028
     13       8.4393     -0.00000
     14       9.2343     -0.00000
     15       9.4217     -0.00000
     16      10.5968     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4907      2.00000
      2      -3.4907      2.00000
      3      -1.6822      2.00000
      4      -1.6822      2.00000
      5       3.6846      2.00000
      6       3.6846      2.00000
      7       5.1638      2.00000
      8       5.1638      2.00000
      9       6.1982      2.00012
     10       6.1982      2.00012
     11       6.7392      1.58714
     12       6.7392      1.58714
     13       8.4251     -0.00000
     14       8.4251     -0.00000
     15      10.0022     -0.00000
     16      10.0022     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1517      2.00000
      2      -3.4455      2.00000
      3      -0.8155      2.00000
      4       1.1346      2.00000
      5       2.4881      2.00000
      6       3.7987      2.00000
      7       3.9281      2.00000
      8       4.9181      2.00000
      9       5.2246      2.00000
     10       5.9952      2.00000
     11       8.3189     -0.00000
     12       8.7741     -0.00000
     13       9.3768     -0.00000
     14      10.1237     -0.00000
     15      10.5087     -0.00000
     16      10.8823     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0373      2.00000
      2      -3.3298      2.00000
      3      -1.0361      2.00000
      4       0.8783      2.00000
      5       2.5298      2.00000
      6       3.1268      2.00000
      7       4.6100      2.00000
      8       4.8387      2.00000
      9       5.5277      2.00000
     10       6.1009      2.00001
     11       7.8872     -0.00000
     12       8.4229     -0.00000
     13       9.7386     -0.00000
     14       9.9485     -0.00000
     15      10.3820     -0.00000
     16      10.9929     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6975      2.00000
      2      -2.9859      2.00000
      3      -1.6712      2.00000
      4       0.1604      2.00000
      5       2.7601      2.00000
      6       2.9043      2.00000
      7       4.6641      2.00000
      8       5.2156      2.00000
      9       5.6183      2.00000
     10       6.4069      2.01422
     11       6.9185      0.23607
     12       8.6825     -0.00000
     13       8.9880     -0.00000
     14       9.8272     -0.00000
     15      10.0882     -0.00000
     16      11.2649     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1440      2.00000
      2      -2.5365      2.00000
      3      -2.4233      2.00000
      4      -0.7661      2.00000
      5       3.1840      2.00000
      6       3.2485      2.00000
      7       4.5114      2.00000
      8       4.8934      2.00000
      9       5.2943      2.00000
     10       6.5819      2.06955
     11       7.1731     -0.02925
     12       8.3533     -0.00000
     13       9.0072     -0.00000
     14       9.2961     -0.00000
     15       9.4683     -0.00000
     16      10.5546     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4038      2.00000
      2      -3.4038      2.00000
      3      -1.6664      2.00000
      4      -1.6664      2.00000
      5       3.7854      2.00000
      6       3.7854      2.00000
      7       3.9905      2.00000
      8       3.9905      2.00000
      9       5.9714      2.00000
     10       5.9714      2.00000
     11       8.0276     -0.00000
     12       8.0276     -0.00000
     13       8.7983     -0.00000
     14       8.7983     -0.00000
     15       9.8630     -0.00000
     16       9.8630     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8373      2.00000
      2      -3.2480      2.00000
      3      -1.6614      2.00000
      4       0.5596      2.00000
      5       2.6766      2.00000
      6       4.1784      2.00000
      7       4.4632      2.00000
      8       4.9152      2.00000
      9       5.4828      2.00000
     10       6.1266      2.00001
     11       8.1176     -0.00000
     12       8.1664     -0.00000
     13       8.3409     -0.00000
     14      10.0416     -0.00000
     15      10.0892     -0.00000
     16      11.1961     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7266      2.00000
      2      -3.1343      2.00000
      3      -1.7181      2.00000
      4       0.4347      2.00000
      5       2.7780      2.00000
      6       3.1025      2.00000
      7       4.4005      2.00000
      8       5.0643      2.00000
      9       5.7771      2.00000
     10       6.6289      2.03128
     11       6.9752      0.01700
     12       8.4133     -0.00000
     13       8.9129     -0.00000
     14       9.7084     -0.00000
     15      10.5055     -0.00000
     16      11.4741     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4005      2.00000
      2      -2.7977      2.00000
      3      -1.9695      2.00000
      4      -0.0040      2.00000
      5       2.3280      2.00000
      6       3.0779      2.00000
      7       3.9576      2.00000
      8       4.8506      2.00000
      9       4.9417      2.00000
     10       6.8183      0.96411
     11       7.5286     -0.00001
     12       8.5060     -0.00000
     13       8.8876     -0.00000
     14       9.8367     -0.00000
     15      10.8791     -0.00000
     16      11.4534     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8791      2.00000
      2      -2.5138      2.00000
      3      -2.2481      2.00000
      4      -0.7287      2.00000
      5       2.2223      2.00000
      6       3.4863      2.00000
      7       3.7079      2.00000
      8       4.0607      2.00000
      9       4.6313      2.00000
     10       5.7489      2.00000
     11       8.7111     -0.00000
     12       8.9535     -0.00000
     13       9.4719     -0.00000
     14       9.5805     -0.00000
     15      10.5655     -0.00000
     16      10.9754     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2122      2.00000
      2      -3.2122      2.00000
      3      -1.5339      2.00000
      4      -1.5339      2.00000
      5       2.7193      2.00000
      6       2.7193      2.00000
      7       4.0464      2.00000
      8       4.0464      2.00000
      9       4.8074      2.00000
     10       4.8074      2.00000
     11       9.2807     -0.00000
     12       9.2807     -0.00000
     13       9.7310     -0.00000
     14       9.7310     -0.00000
     15      10.3331     -0.00000
     16      10.3331     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3999      2.00000
      2      -2.9333      2.00000
      3      -2.4546      2.00000
      4      -0.2610      2.00000
      5       3.0851      2.00000
      6       4.1998      2.00000
      7       4.7096      2.00000
      8       5.4442      2.00000
      9       5.8856      2.00000
     10       6.8063      1.06551
     11       7.0879     -0.06568
     12       7.1107     -0.05678
     13       8.5174     -0.00000
     14       9.0772     -0.00000
     15       9.3231     -0.00000
     16      11.6792     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2960      2.00000
      2      -2.8274      2.00000
      3      -2.4252      2.00000
      4      -0.2675      2.00000
      5       3.1331      2.00000
      6       3.4606      2.00000
      7       4.2520      2.00000
      8       4.9158      2.00000
      9       5.3458      2.00000
     10       6.9703      0.02983
     11       7.2082     -0.01755
     12       8.2867     -0.00000
     13       8.7338     -0.00000
     14       8.8954     -0.00000
     15      10.4826     -0.00000
     16      11.5008     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9944      2.00000
      2      -2.5531      2.00000
      3      -2.3608      2.00000
      4      -0.3710      2.00000
      5       2.2995      2.00000
      6       3.2362      2.00000
      7       3.8603      2.00000
      8       3.9855      2.00000
      9       4.4763      2.00000
     10       5.9038      2.00000
     11       8.6348     -0.00000
     12       8.8919     -0.00000
     13       9.6022     -0.00000
     14      10.1287     -0.00000
     15      10.6180     -0.00000
     16      11.1021     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5336      2.00000
      2      -2.6006      2.00000
      3      -1.9604      2.00000
      4      -0.7393      2.00000
      5       1.7506      2.00000
      6       2.6712      2.00000
      7       3.3207      2.00000
      8       3.9909      2.00000
      9       4.4301      2.00000
     10       4.7025      2.00000
     11       8.9497     -0.00000
     12       9.4855     -0.00000
     13       9.8398     -0.00000
     14      10.3546     -0.00000
     15      11.0054     -0.00000
     16      11.7746     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0078      2.00000
      2      -3.0078      2.00000
      3      -1.3401      2.00000
      4      -1.3401      2.00000
      5       1.9203      2.00000
      6       1.9203      2.00000
      7       3.7600      2.00000
      8       3.7600      2.00000
      9       4.2845      2.00000
     10       4.2845      2.00000
     11       9.0799     -0.00000
     12       9.0799     -0.00000
     13      10.2541     -0.00000
     14      10.2541     -0.00000
     15      11.6276     -0.00000
     16      11.6276     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1768      2.00000
      2      -2.8794      2.00000
      3      -2.4979      2.00000
      4      -0.8640      2.00000
      5       3.0093      2.00000
      6       4.3728      2.00000
      7       4.9851      2.00000
      8       5.9841      2.00000
      9       6.2200      2.00022
     10       6.4384      2.02320
     11       6.7281      1.65810
     12       7.5889     -0.00000
     13       8.2840     -0.00000
     14       8.3928     -0.00000
     15       8.9543     -0.00000
     16      11.1095     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0770      2.00000
      2      -2.8207      2.00000
      3      -2.4056      2.00000
      4      -0.8234      2.00000
      5       3.0570      2.00000
      6       3.7605      2.00000
      7       4.3570      2.00000
      8       4.8731      2.00000
      9       5.3120      2.00000
     10       6.6107      2.05354
     11       7.4903     -0.00002
     12       8.2984     -0.00000
     13       8.7436     -0.00000
     14       9.2337     -0.00000
     15       9.8920     -0.00000
     16      11.0174     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7910      2.00000
      2      -2.7008      2.00000
      3      -2.1303      2.00000
      4      -0.7574      2.00000
      5       2.4245      2.00000
      6       3.2332      2.00000
      7       3.3914      2.00000
      8       4.1630      2.00000
      9       4.5343      2.00000
     10       5.1949      2.00000
     11       8.9960     -0.00000
     12       9.4860     -0.00000
     13       9.9027     -0.00000
     14      10.0594     -0.00000
     15      10.5464     -0.00000
     16      11.1347     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3699      2.00000
      2      -2.6864      2.00000
      3      -1.6943      2.00000
      4      -0.8372      2.00000
      5       1.7007      2.00000
      6       2.3187      2.00000
      7       3.1015      2.00000
      8       3.8828      2.00000
      9       4.1313      2.00000
     10       4.4759      2.00000
     11       9.0448     -0.00000
     12       9.7511     -0.00000
     13      10.0434     -0.00000
     14      10.8480     -0.00000
     15      11.2509     -0.00000
     16      11.7050     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9358      2.00000
      2      -2.9358      2.00000
      3      -1.1954      2.00000
      4      -1.1954      2.00000
      5       1.6870      2.00000
      6       1.6870      2.00000
      7       3.2684      2.00000
      8       3.2684      2.00000
      9       4.2723      2.00000
     10       4.2723      2.00000
     11       9.2051     -0.00000
     12       9.2051     -0.00000
     13      10.4577     -0.00000
     14      10.4577     -0.00000
     15      12.1160     -0.00000
     16      12.1160     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5326      2.00000
      2      -2.6226      2.00000
      3      -2.2702      2.00000
      4      -0.7641      2.00000
      5       2.5838      2.00000
      6       4.5569      2.00000
      7       5.0159      2.00000
      8       5.2770      2.00000
      9       6.1568      2.00003
     10       7.2959     -0.00345
     11       7.3549     -0.00089
     12       7.4286     -0.00012
     13       8.3886     -0.00000
     14       8.5732     -0.00000
     15       9.3405     -0.00000
     16      10.5166     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4264      2.00000
      2      -2.5191      2.00000
      3      -2.2583      2.00000
      4      -0.7328      2.00000
      5       2.6689      2.00000
      6       3.3494      2.00000
      7       4.9275      2.00000
      8       5.2109      2.00000
      9       5.5794      2.00000
     10       6.6586      1.96791
     11       6.9044      0.31522
     12       8.7534     -0.00000
     13       9.1064     -0.00000
     14       9.3191     -0.00000
     15       9.8606     -0.00000
     16      10.5609     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1164      2.00000
      2      -2.3190      2.00000
      3      -2.1916      2.00000
      4      -0.6974      2.00000
      5       2.2461      2.00000
      6       2.9712      2.00000
      7       3.8301      2.00000
      8       4.1539      2.00000
      9       4.9354      2.00000
     10       5.4682      2.00000
     11       8.4076     -0.00000
     12       9.3523     -0.00000
     13       9.9848     -0.00000
     14      10.3965     -0.00000
     15      10.4737     -0.00000
     16      11.0970     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6348      2.00000
      2      -2.5589      2.00000
      3      -1.7392      2.00000
      4      -0.8220      2.00000
      5       1.8204      2.00000
      6       2.8686      2.00000
      7       3.1892      2.00000
      8       3.4624      2.00000
      9       4.2703      2.00000
     10       4.7012      2.00000
     11       9.4007     -0.00000
     12       9.8296     -0.00000
     13      10.1085     -0.00000
     14      10.5514     -0.00000
     15      11.0222     -0.00000
     16      11.6668     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0610      2.00000
      2      -3.0610      2.00000
      3      -1.2152      2.00000
      4      -1.2152      2.00000
      5       2.0828      2.00000
      6       2.0828      2.00000
      7       3.3097      2.00000
      8       3.3097      2.00000
      9       4.1966      2.00000
     10       4.1966      2.00000
     11       9.7342     -0.00000
     12       9.7342     -0.00000
     13      10.6384     -0.00000
     14      10.6384     -0.00000
     15      11.1274     -0.00000
     16      11.1274     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9471      2.00000
      2      -2.9856      2.00000
      3      -1.4119      2.00000
      4      -0.0992      2.00000
      5       2.2991      2.00000
      6       4.0540      2.00000
      7       4.3967      2.00000
      8       5.7159      2.00000
      9       5.8817      2.00000
     10       6.4131      2.01575
     11       8.3557     -0.00000
     12       8.5026     -0.00000
     13       9.0014     -0.00000
     14       9.3952     -0.00000
     15       9.4736     -0.00000
     16      10.4672     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8351      2.00000
      2      -2.8752      2.00000
      3      -1.5055      2.00000
      4      -0.1288      2.00000
      5       2.3974      2.00000
      6       3.0676      2.00000
      7       4.6719      2.00000
      8       5.5034      2.00000
      9       5.7476      2.00000
     10       6.9499      0.09505
     11       7.2491     -0.00871
     12       8.3110     -0.00000
     13       9.3326     -0.00000
     14       9.7602     -0.00000
     15      10.1188     -0.00000
     16      10.6849     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5036      2.00000
      2      -2.5503      2.00000
      3      -1.8621      2.00000
      4      -0.2958      2.00000
      5       2.3957      2.00000
      6       2.7359      2.00000
      7       3.7818      2.00000
      8       5.1091      2.00000
      9       5.3674      2.00000
     10       6.2583      2.00061
     11       7.1839     -0.02523
     12       9.2846     -0.00000
     13       9.5955     -0.00000
     14       9.9952     -0.00000
     15      10.7975     -0.00000
     16      10.9464     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9699      2.00000
      2      -2.5120      2.00000
      3      -2.0340      2.00000
      4      -0.7363      2.00000
      5       2.4296      2.00000
      6       3.1353      2.00000
      7       3.5831      2.00000
      8       3.9893      2.00000
      9       4.6330      2.00000
     10       5.1862      2.00000
     11       8.2563     -0.00000
     12       9.9111     -0.00000
     13      10.0848     -0.00000
     14      10.3591     -0.00000
     15      10.4578     -0.00000
     16      10.9929     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2750      2.00000
      2      -3.2750      2.00000
      3      -1.3849      2.00000
      4      -1.3849      2.00000
      5       2.9767      2.00000
      6       2.9767      2.00000
      7       3.6427      2.00000
      8       3.6427      2.00000
      9       4.4066      2.00000
     10       4.4066      2.00000
     11       9.3227     -0.00000
     12       9.3227     -0.00000
     13      10.1765     -0.00000
     14      10.1765     -0.00000
     15      11.0026     -0.00000
     16      11.0026     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2096      2.00000
      2      -3.3048      2.00000
      3      -0.6169      2.00000
      4       0.6220      2.00000
      5       2.2922      2.00000
      6       3.7337      2.00000
      7       3.7909      2.00000
      8       5.3485      2.00000
      9       5.5249      2.00000
     10       6.3271      2.00308
     11       8.6399     -0.00000
     12       8.9568     -0.00000
     13       9.6752     -0.00000
     14       9.7044     -0.00000
     15      10.2968     -0.00000
     16      10.5552     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0946      2.00000
      2      -3.1908      2.00000
      3      -0.8941      2.00000
      4       0.4929      2.00000
      5       2.3456      2.00000
      6       3.2204      2.00000
      7       4.4771      2.00000
      8       4.6367      2.00000
      9       6.0810      2.00000
     10       6.4373      2.02286
     11       8.2181     -0.00000
     12       8.9007     -0.00000
     13       9.1593     -0.00000
     14       9.6760     -0.00000
     15      10.4445     -0.00000
     16      10.8468     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7525      2.00000
      2      -2.8525      2.00000
      3      -1.6258      2.00000
      4       0.0261      2.00000
      5       2.5411      2.00000
      6       3.1769      2.00000
      7       4.2120      2.00000
      8       5.2672      2.00000
      9       5.4581      2.00000
     10       6.7863      1.23256
     11       7.1628     -0.03338
     12       8.4429     -0.00000
     13       9.2630     -0.00000
     14       9.6403     -0.00000
     15      10.6428     -0.00000
     16      11.1578     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1939      2.00000
      2      -2.5492      2.00000
      3      -2.3027      2.00000
      4      -0.7423      2.00000
      5       2.9627      2.00000
      6       3.5769      2.00000
      7       4.2578      2.00000
      8       4.8413      2.00000
      9       5.2445      2.00000
     10       6.0865      2.00000
     11       6.8207      0.94380
     12       8.5874     -0.00000
     13       8.9335     -0.00000
     14       9.6772     -0.00000
     15      10.5510     -0.00000
     16      10.7266     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4423      2.00000
      2      -3.4423      2.00000
      3      -1.5746      2.00000
      4      -1.5746      2.00000
      5       3.5866      2.00000
      6       3.5866      2.00000
      7       4.3788      2.00000
      8       4.3788      2.00000
      9       5.2975      2.00000
     10       5.2975      2.00000
     11       7.5405     -0.00000
     12       7.5405     -0.00000
     13       9.8149     -0.00000
     14       9.8149     -0.00000
     15      10.1610     -0.00000
     16      10.1610     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8641      2.00000
      2      -4.2113      2.00000
      3       0.0162      2.00000
      4       0.6536      2.00000
      5       3.8260      2.00000
      6       3.9211      2.00000
      7       4.0302      2.00000
      8       4.5458      2.00000
      9       4.5964      2.00000
     10       6.0939      2.00000
     11       7.7494     -0.00000
     12       8.9343     -0.00000
     13       9.7276     -0.00000
     14       9.9698     -0.00000
     15      10.4105     -0.00000
     16      10.8715     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7484      2.00000
      2      -4.0956      2.00000
      3      -0.3374      2.00000
      4       0.3048      2.00000
      5       3.8436      2.00000
      6       3.8615      2.00000
      7       4.3379      2.00000
      8       4.5688      2.00000
      9       4.9809      2.00000
     10       6.2118      2.00018
     11       7.5697     -0.00000
     12       9.0995     -0.00000
     13       9.5508     -0.00000
     14       9.7235     -0.00000
     15      10.0903     -0.00000
     16      10.4680     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4042      2.00000
      2      -3.7512      2.00000
      3      -1.1780      2.00000
      4      -0.5290      2.00000
      5       4.0440      2.00000
      6       4.1298      2.00000
      7       4.7664      2.00000
      8       4.9522      2.00000
      9       5.5431      2.00000
     10       6.5459      2.06739
     11       7.0338     -0.06515
     12       8.2530     -0.00000
     13       8.6199     -0.00000
     14       8.9562     -0.00000
     15       9.4128     -0.00000
     16       9.8613     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8406      2.00000
      2      -3.1874      2.00000
      3      -2.1591      2.00000
      4      -1.5069      2.00000
      5       4.5234      2.00000
      6       4.6713      2.00000
      7       5.2432      2.00000
      8       5.5143      2.00000
      9       5.9129      2.00000
     10       6.4041      2.01356
     11       7.0021     -0.03550
     12       7.2757     -0.00522
     13       7.7223     -0.00000
     14       7.9459     -0.00000
     15       8.5852     -0.00000
     16       8.7536     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0779      2.00000
      2      -3.0779      2.00000
      3      -2.4247      2.00000
      4      -2.4247      2.00000
      5       5.1503      2.00000
      6       5.1503      2.00000
      7       5.3693      2.00000
      8       5.3693      2.00000
      9       6.0939      2.00000
     10       6.0939      2.00000
     11       7.0409     -0.06806
     12       7.0409     -0.06806
     13       7.6954     -0.00000
     14       7.6954     -0.00000
     15       7.9441     -0.00000
     16       7.9441     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7103      2.00000
      2      -4.1902      2.00000
      3      -0.5224      2.00000
      4       0.5660      2.00000
      5       3.9101      2.00000
      6       4.2099      2.00000
      7       4.3172      2.00000
      8       4.6358      2.00000
      9       4.8537      2.00000
     10       5.9273      2.00000
     11       7.1471     -0.04019
     12       8.9883     -0.00000
     13       9.5590     -0.00000
     14       9.8402     -0.00000
     15      10.2684     -0.00000
     16      10.6981     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5963      2.00000
      2      -4.0747      2.00000
      3      -0.7156      2.00000
      4       0.2498      2.00000
      5       3.4396      2.00000
      6       4.0131      2.00000
      7       4.3242      2.00000
      8       5.2328      2.00000
      9       5.4632      2.00000
     10       6.0435      2.00000
     11       7.0700     -0.07005
     12       8.0914     -0.00000
     13       9.5356     -0.00000
     14       9.7711     -0.00000
     15      10.2893     -0.00000
     16      10.5506     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2580      2.00000
      2      -3.7307      2.00000
      3      -1.2970      2.00000
      4      -0.5417      2.00000
      5       3.1462      2.00000
      6       4.2837      2.00000
      7       4.4262      2.00000
      8       5.7662      2.00000
      9       6.1682      2.00005
     10       6.3470      2.00468
     11       6.6929      1.84527
     12       7.2527     -0.00816
     13       8.4065     -0.00000
     14       9.2445     -0.00000
     15      10.0221     -0.00000
     16      10.6145     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7079      2.00000
      2      -3.1681      2.00000
      3      -2.1250      2.00000
      4      -1.4991      2.00000
      5       3.4165      2.00000
      6       4.7592      2.00000
      7       4.8463      2.00000
      8       5.1166      2.00000
      9       6.1838      2.00008
     10       6.3142      2.00232
     11       6.8432      0.75661
     12       7.6721     -0.00000
     13       7.7794     -0.00000
     14       8.4513     -0.00000
     15       9.0858     -0.00000
     16       9.7542     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9752      2.00000
      2      -2.9752      2.00000
      3      -2.4086      2.00000
      4      -2.4086      2.00000
      5       4.0983      2.00000
      6       4.0983      2.00000
      7       5.3334      2.00000
      8       5.3334      2.00000
      9       5.7698      2.00000
     10       5.7698      2.00000
     11       7.5272     -0.00001
     12       7.5272     -0.00001
     13       8.2261     -0.00000
     14       8.2261     -0.00000
     15       8.7281     -0.00000
     16       8.7281     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3778      2.00000
      2      -3.9784      2.00000
      3      -1.3760      2.00000
      4      -0.1421      2.00000
      5       4.2630      2.00000
      6       4.6084      2.00000
      7       4.9001      2.00000
      8       4.9877      2.00000
      9       5.4851      2.00000
     10       5.9381      2.00000
     11       6.4892      2.04391
     12       8.3110     -0.00000
     13       8.3800     -0.00000
     14       9.6612     -0.00000
     15       9.6806     -0.00000
     16      10.1597     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2680      2.00000
      2      -3.8649      2.00000
      3      -1.4179      2.00000
      4      -0.2721      2.00000
      5       3.4873      2.00000
      6       3.8928      2.00000
      7       4.6356      2.00000
      8       5.9212      2.00000
      9       6.0341      2.00000
     10       6.4092      2.01477
     11       6.4812      2.04024
     12       7.0996     -0.06143
     13       8.3269     -0.00000
     14       9.8630     -0.00000
     15       9.9599     -0.00000
     16      10.8128     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9446      2.00000
      2      -3.5286      2.00000
      3      -1.6248      2.00000
      4      -0.7217      2.00000
      5       2.6527      2.00000
      6       3.4513      2.00000
      7       4.8223      2.00000
      8       5.1260      2.00000
      9       6.1987      2.00012
     10       6.3111      2.00217
     11       6.5816      2.06961
     12       7.9682     -0.00000
     13       8.1076     -0.00000
     14       9.3563     -0.00000
     15      10.8516     -0.00000
     16      11.1739     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4300      2.00000
      2      -2.9843      2.00000
      3      -2.1110      2.00000
      4      -1.4572      2.00000
      5       2.4929      2.00000
      6       3.5941      2.00000
      7       3.8744      2.00000
      8       5.0681      2.00000
      9       5.4621      2.00000
     10       6.1743      2.00006
     11       6.9251      0.20227
     12       8.3420     -0.00000
     13       8.8732     -0.00000
     14       9.4702     -0.00000
     15      10.2374     -0.00000
     16      11.2866     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7786      2.00000
      2      -2.7786      2.00000
      3      -2.2671      2.00000
      4      -2.2671      2.00000
      5       2.9589      2.00000
      6       2.9589      2.00000
      7       4.2307      2.00000
      8       4.2307      2.00000
      9       5.8057      2.00000
     10       5.8057      2.00000
     11       7.6085     -0.00000
     12       7.6085     -0.00000
     13       9.6253     -0.00000
     14       9.6253     -0.00000
     15      10.4860     -0.00000
     16      10.4860     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9522      2.00000
      2      -3.6016      2.00000
      3      -2.1581      2.00000
      4      -1.0131      2.00000
      5       4.6614      2.00000
      6       5.1227      2.00000
      7       5.3520      2.00000
      8       5.5766      2.00000
      9       5.9090      2.00000
     10       6.1662      2.00005
     11       6.4758      2.03786
     12       7.3148     -0.00228
     13       7.3796     -0.00047
     14       8.5244     -0.00000
     15       8.8104     -0.00000
     16       9.6190     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8490      2.00000
      2      -3.4929      2.00000
      3      -2.1269      2.00000
      4      -1.0202      2.00000
      5       3.8475      2.00000
      6       4.1088      2.00000
      7       5.0311      2.00000
      8       5.4914      2.00000
      9       5.8558      2.00000
     10       6.2609      2.00065
     11       6.7962      1.15061
     12       7.5068     -0.00001
     13       7.7476     -0.00000
     14       9.0346     -0.00000
     15       9.5531     -0.00000
     16      10.3372     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5504      2.00000
      2      -3.1741      2.00000
      3      -2.0898      2.00000
      4      -1.1198      2.00000
      5       2.6887      2.00000
      6       3.1641      2.00000
      7       4.1202      2.00000
      8       5.1216      2.00000
      9       5.3655      2.00000
     10       6.0664      2.00000
     11       6.6460      1.99930
     12       8.7669     -0.00000
     13       9.1015     -0.00000
     14       9.6420     -0.00000
     15      10.7335     -0.00000
     16      11.2885     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0971      2.00000
      2      -2.6727      2.00000
      3      -2.2080      2.00000
      4      -1.4715      2.00000
      5       2.0939      2.00000
      6       2.8313      2.00000
      7       2.9890      2.00000
      8       4.0791      2.00000
      9       5.5879      2.00000
     10       6.0525      2.00000
     11       7.1280     -0.04895
     12       8.4209     -0.00000
     13      10.0325     -0.00000
     14      10.8151     -0.00000
     15      10.9562     -0.00000
     16      11.8789     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5887      2.00000
      2      -2.5887      2.00000
      3      -2.0554      2.00000
      4      -2.0554      2.00000
      5       2.2246      2.00000
      6       2.2246      2.00000
      7       3.2243      2.00000
      8       3.2243      2.00000
      9       5.8973      2.00000
     10       5.8973      2.00000
     11       7.7568     -0.00000
     12       7.7568     -0.00000
     13      10.3962     -0.00000
     14      10.3962     -0.00000
     15      11.8723     -0.00000
     16      11.8723     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8203      2.00000
      2      -3.1985      2.00000
      3      -2.3731      2.00000
      4      -1.6687      2.00000
      5       4.4730      2.00000
      6       5.2914      2.00000
      7       5.8124      2.00000
      8       5.9876      2.00000
      9       6.1815      2.00007
     10       6.6331      2.02451
     11       6.8570      0.64556
     12       7.0984     -0.06191
     13       7.1436     -0.04178
     14       7.7374     -0.00000
     15       7.8747     -0.00000
     16       8.9360     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7194      2.00000
      2      -3.0965      2.00000
      3      -2.3282      2.00000
      4      -1.6264      2.00000
      5       3.9878      2.00000
      6       4.4713      2.00000
      7       4.7878      2.00000
      8       5.2938      2.00000
      9       5.7608      2.00000
     10       6.5238      2.05953
     11       6.6890      1.86193
     12       7.8865     -0.00000
     13       8.2480     -0.00000
     14       8.4982     -0.00000
     15       9.1615     -0.00000
     16       9.5478     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4294      2.00000
      2      -2.8029      2.00000
      3      -2.2413      2.00000
      4      -1.5497      2.00000
      5       2.7724      2.00000
      6       3.3323      2.00000
      7       3.8387      2.00000
      8       4.4706      2.00000
      9       4.9928      2.00000
     10       6.3697      2.00732
     11       7.0118     -0.04780
     12       8.5747     -0.00000
     13       9.7281     -0.00000
     14       9.9668     -0.00000
     15      10.6260     -0.00000
     16      11.0552     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9990      2.00000
      2      -2.3650      2.00000
      3      -2.2639      2.00000
      4      -1.5932      2.00000
      5       2.0645      2.00000
      6       2.6270      2.00000
      7       2.7509      2.00000
      8       3.3693      2.00000
      9       5.3760      2.00000
     10       6.1930      2.00010
     11       7.4500     -0.00007
     12       8.3744     -0.00000
     13      10.5527     -0.00000
     14      11.2351     -0.00000
     15      11.4342     -0.00000
     16      11.8862     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5454      2.00000
      2      -2.5454      2.00000
      3      -1.8970      2.00000
      4      -1.8970      2.00000
      5       2.0727      2.00000
      6       2.0727      2.00000
      7       2.6884      2.00000
      8       2.6884      2.00000
      9       5.8290      2.00000
     10       5.8290      2.00000
     11       7.9497     -0.00000
     12       7.9497     -0.00000
     13      10.8722     -0.00000
     14      10.8722     -0.00000
     15      12.0271     -0.00000
     16      12.0271     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1961      2.00000
      2      -3.2765      2.00000
      3      -1.7571      2.00000
      4      -1.5606      2.00000
      5       4.0799      2.00000
      6       4.8503      2.00000
      7       5.3524      2.00000
      8       5.6884      2.00000
      9       6.3669      2.00694
     10       7.1081     -0.05791
     11       7.2967     -0.00339
     12       7.5322     -0.00000
     13       7.8318     -0.00000
     14       7.9341     -0.00000
     15       7.9837     -0.00000
     16       8.6570     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0887      2.00000
      2      -3.1733      2.00000
      3      -1.7566      2.00000
      4      -1.5257      2.00000
      5       3.6178      2.00000
      6       4.1897      2.00000
      7       4.5327      2.00000
      8       5.9148      2.00000
      9       6.0222      2.00000
     10       6.8263      0.89654
     11       7.0447     -0.06917
     12       7.5220     -0.00001
     13       8.0645     -0.00000
     14       8.3310     -0.00000
     15       9.4828     -0.00000
     16       9.8121     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7746      2.00000
      2      -2.8749      2.00000
      3      -1.8300      2.00000
      4      -1.4739      2.00000
      5       2.6061      2.00000
      6       3.2937      2.00000
      7       4.3705      2.00000
      8       4.5807      2.00000
      9       4.8360      2.00000
     10       6.7925      1.18177
     11       7.3556     -0.00087
     12       8.1877     -0.00000
     13       8.7344     -0.00000
     14      10.0589     -0.00000
     15      10.6491     -0.00000
     16      11.2640     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2831      2.00000
      2      -2.4245      2.00000
      3      -2.1378      2.00000
      4      -1.5653      2.00000
      5       2.2330      2.00000
      6       2.6642      2.00000
      7       3.3866      2.00000
      8       3.4860      2.00000
      9       5.0737      2.00000
     10       6.3019      2.00176
     11       7.7305     -0.00000
     12       8.2259     -0.00000
     13      10.0366     -0.00000
     14      11.0728     -0.00000
     15      11.4923     -0.00000
     16      11.6534     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6872      2.00000
      2      -2.6872      2.00000
      3      -1.9228      2.00000
      4      -1.9228      2.00000
      5       2.5481      2.00000
      6       2.5481      2.00000
      7       2.7742      2.00000
      8       2.7742      2.00000
      9       5.6718      2.00000
     10       5.6718      2.00000
     11       8.0656     -0.00000
     12       8.0656     -0.00000
     13      11.0089     -0.00000
     14      11.0089     -0.00000
     15      11.5568     -0.00000
     16      11.5568     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5872      2.00000
      2      -3.6957      2.00000
      3      -0.8993      2.00000
      4      -0.8080      2.00000
      5       3.8229      2.00000
      6       4.3772      2.00000
      7       4.6215      2.00000
      8       5.1903      2.00000
      9       5.7176      2.00000
     10       6.9024      0.32748
     11       7.8301     -0.00000
     12       8.1810     -0.00000
     13       8.7783     -0.00000
     14       8.8123     -0.00000
     15       9.0357     -0.00000
     16       9.2445     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4745      2.00000
      2      -3.5861      2.00000
      3      -1.0094      2.00000
      4      -0.8419      2.00000
      5       3.3895      2.00000
      6       3.9635      2.00000
      7       4.0990      2.00000
      8       5.6625      2.00000
      9       6.5144      2.05546
     10       7.0220     -0.05752
     11       7.4567     -0.00005
     12       7.6547     -0.00000
     13       7.8434     -0.00000
     14       8.4787     -0.00000
     15      10.0823     -0.00000
     16      10.4415     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1409      2.00000
      2      -3.2636      2.00000
      3      -1.4152      2.00000
      4      -1.0150      2.00000
      5       2.8371      2.00000
      6       3.2110      2.00000
      7       4.2660      2.00000
      8       5.5012      2.00000
      9       5.6760      2.00000
     10       6.9715      0.02660
     11       7.1068     -0.05846
     12       7.6998     -0.00000
     13       8.4253     -0.00000
     14       8.8677     -0.00000
     15      10.9211     -0.00000
     16      11.2938     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6024      2.00000
      2      -2.7518      2.00000
      3      -2.1098      2.00000
      4      -1.4616      2.00000
      5       2.9277      2.00000
      6       2.9956      2.00000
      7       4.2887      2.00000
      8       4.4338      2.00000
      9       4.9497      2.00000
     10       6.3314      2.00338
     11       7.5117     -0.00001
     12       8.2615     -0.00000
     13       8.6072     -0.00000
     14      10.0651     -0.00000
     15      10.3747     -0.00000
     16      11.6171     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8969      2.00000
      2      -2.8969      2.00000
      3      -2.1076      2.00000
      4      -2.1076      2.00000
      5       3.4034      2.00000
      6       3.4034      2.00000
      7       3.5560      2.00000
      8       3.5560      2.00000
      9       5.5545      2.00000
     10       5.5545      2.00000
     11       7.9904     -0.00000
     12       7.9904     -0.00000
     13       9.4595     -0.00000
     14       9.4595     -0.00000
     15      11.0788     -0.00000
     16      11.0788     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8215      2.00000
      2      -4.0395      2.00000
      3      -0.1688      2.00000
      4       0.0613      2.00000
      5       3.7520      2.00000
      6       4.0657      2.00000
      7       4.0885      2.00000
      8       4.7889      2.00000
      9       4.9806      2.00000
     10       6.4419      2.02442
     11       8.0480     -0.00000
     12       8.8139     -0.00000
     13       9.3813     -0.00000
     14       9.6384     -0.00000
     15       9.9111     -0.00000
     16      10.1850     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7063      2.00000
      2      -3.9257      2.00000
      3      -0.4550      2.00000
      4      -0.1209      2.00000
      5       3.5861      2.00000
      6       3.8371      2.00000
      7       4.0734      2.00000
      8       4.7455      2.00000
      9       5.9174      2.00000
     10       6.5717      2.07087
     11       7.8052     -0.00000
     12       8.4639     -0.00000
     13       8.7116     -0.00000
     14       9.2808     -0.00000
     15       9.9515     -0.00000
     16      10.6425     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3635      2.00000
      2      -3.5879      2.00000
      3      -1.2099      2.00000
      4      -0.6670      2.00000
      5       3.5627      2.00000
      6       3.6266      2.00000
      7       4.2965      2.00000
      8       5.3769      2.00000
      9       6.2553      2.00057
     10       6.9107      0.27860
     11       7.3099     -0.00254
     12       7.5903     -0.00000
     13       7.7650     -0.00000
     14       8.9377     -0.00000
     15       9.7710     -0.00000
     16      11.1013     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8032      2.00000
      2      -3.0393      2.00000
      3      -2.1477      2.00000
      4      -1.4702      2.00000
      5       3.7904      2.00000
      6       4.0621      2.00000
      7       4.8020      2.00000
      8       5.4006      2.00000
      9       5.5798      2.00000
     10       6.4221      2.01817
     11       6.9274      0.19078
     12       7.4682     -0.00004
     13       8.2997     -0.00000
     14       8.5308     -0.00000
     15       8.7926     -0.00000
     16      10.4065     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0483      2.00000
      2      -3.0483      2.00000
      3      -2.3101      2.00000
      4      -2.3101      2.00000
      5       4.4182      2.00000
      6       4.4182      2.00000
      7       4.8075      2.00000
      8       4.8075      2.00000
      9       5.6138      2.00000
     10       5.6138      2.00000
     11       7.4858     -0.00002
     12       7.4858     -0.00002
     13       8.0965     -0.00000
     14       8.0965     -0.00000
     15       9.3959     -0.00000
     16       9.3959     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.697 -67.182   0.029   0.006  -0.000   0.046   0.010  -0.000
-67.182 116.119  -0.047  -0.010   0.000  -0.076  -0.016   0.000
  0.029  -0.047   9.172  -0.000  -0.000  14.606  -0.000  -0.000
  0.006  -0.010  -0.000   9.173  -0.000  -0.000  14.609  -0.000
 -0.000   0.000  -0.000  -0.000   9.173  -0.000  -0.000  14.608
  0.046  -0.076  14.606  -0.000  -0.000  23.270  -0.000  -0.000
  0.010  -0.016  -0.000  14.609  -0.000  -0.000  23.274  -0.000
 -0.000   0.000  -0.000  -0.000  14.608  -0.000  -0.000  23.272
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.006
 -0.000   0.000   0.001   0.004   0.000   0.001   0.006   0.000
  0.001  -0.002  -0.002   0.001   0.000  -0.004   0.002   0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000  -0.000   0.001
  0.001  -0.001  -0.004   0.000  -0.000  -0.007   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.971   0.006  -0.098  -0.025   0.000   0.018   0.005  -0.000  -0.000  -0.001  -0.003   0.000   0.002
  0.006   0.006   0.043   0.010   0.000  -0.010  -0.003   0.000   0.000   0.000   0.000   0.000   0.000
 -0.098   0.043   2.623  -0.003   0.000  -0.652   0.004  -0.000   0.000   0.017  -0.043  -0.000  -0.010
 -0.025   0.010  -0.003   2.497   0.000   0.004  -0.623  -0.000   0.000   0.032   0.008   0.000  -0.000
  0.000   0.000   0.000   0.000   2.646   0.000   0.000  -0.673   0.104   0.000   0.000   0.014  -0.000
  0.018  -0.010  -0.652   0.004   0.000   0.192  -0.002   0.000  -0.000  -0.005   0.011   0.000   0.002
  0.005  -0.003   0.004  -0.623  -0.000  -0.002   0.184   0.000   0.000  -0.008  -0.002  -0.000   0.001
  0.000   0.000  -0.000   0.000  -0.673   0.000   0.000   0.201  -0.026   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.104  -0.000   0.000  -0.026   0.020   0.000   0.000  -0.001   0.000
 -0.001   0.000   0.017   0.032  -0.000  -0.005  -0.008   0.000  -0.000   0.006   0.001   0.000   0.000
 -0.003   0.000  -0.043   0.008   0.000   0.011  -0.002   0.000  -0.000   0.001   0.020   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.014   0.000   0.000  -0.003  -0.001   0.000   0.000   0.006   0.000
  0.002   0.000  -0.010  -0.000  -0.000   0.002   0.001   0.000   0.000   0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0102: real time    0.0102
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0023: real time    0.0023
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.77635    -7.77635    -7.77635
  Ewald    -213.77594  -223.91016  -214.20682     0.00000    -3.53511    -0.00000
  Hartree     8.25358     4.88532     9.31680    -0.00000    -0.75394    -0.00000
  E(xc)     -80.01042   -80.01389   -79.71291     0.00000    -0.08976    -0.00000
  Local    -102.77598   -90.39341  -103.27878    -0.00000     3.67770    -0.00000
  n-local   331.60816   331.63384   329.50711    -0.20213     0.44595    -0.86075
  augment   -68.71608   -68.88461   -68.46806     0.00000    -0.17392     0.00000
  Kinetic   132.89695   134.31228   135.12834     0.95228     0.63779     0.02447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29607    -0.14699     0.50933     0.00000     0.20871     0.00000
  in kB      -3.86825    -1.92051     6.65455     0.00000     2.72687     0.00000
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      122.63
      direct lattice vectors                 reciprocal lattice vectors
     4.352107841  0.000000000  0.000000000     0.229773718  0.000000000  0.000000000
     0.000000000  4.455890448 -0.776981019     0.000000000  0.223184151 -0.007099107
     0.000000000  0.200029045  6.288581736     0.000000000  0.027575351  0.158141242

  length of vectors
     4.352107841  4.523124937  6.291762223     0.229773718  0.223297028  0.160527420


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.370E-13 0.736E+01 0.421E+00   0.436E-14 -.114E+02 -.131E+01   0.000E+00 0.402E+01 0.933E+00   -.124E-14 -.105E-03 0.220E-03
   -.218E-13 -.673E+01 -.104E+01   -.355E-14 0.985E+01 0.102E+01   0.000E+00 -.316E+01 -.125E+00   0.786E-15 0.932E-04 0.180E-03
   -.387E-13 0.673E+01 0.104E+01   0.334E-15 -.985E+01 -.102E+01   0.000E+00 0.316E+01 0.125E+00   -.118E-14 -.932E-04 -.180E-03
   -.199E-13 -.736E+01 -.420E+00   -.140E-14 0.114E+02 0.131E+01   0.000E+00 -.402E+01 -.933E+00   0.930E-15 0.105E-03 -.220E-03
 -----------------------------------------------------------------------------------------------
   -.117E-12 0.277E-06 0.163E-04   -.257E-15 0.000E+00 -.888E-15   0.000E+00 0.000E+00 0.000E+00   -.706E-15 0.664E-10 0.369E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.26408      3.44226      3.94220         0.000000     -0.004161      0.046205
      1.08803      0.99421      4.75628         0.000000     -0.044670     -0.144148
      3.26408      3.66171      0.75532         0.000000      0.044670      0.144148
      1.08803      1.21366      1.56940         0.000000      0.004161     -0.046205
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.23257559 eV

  energy  without entropy=      -16.23397456  energy(sigma->0) =      -16.23304192
 
 d Force = 0.2186095E-02[ 0.208E-02, 0.229E-02]  d Energy = 0.3422441E-02-0.124E-02
 d Force =-0.1382687E+00[-0.139E+00,-0.137E+00]  d Ewald  =-0.4411649E+00 0.303E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003422  1 .order   -0.003434   -0.003623   -0.003245
  (g-gl).g = 0.967E-02      g.g   = 0.106E-01  gl.gl    = 0.532E-02
 g(Force)  = 0.276E-02   g(Stress)= 0.782E-02 ortho     = 0.894E-03
 gamma     =   1.81608
 trial     =   0.29681
 opt step  =   1.18725  (harmonic =   2.84694) maximal distance =0.02154979
 next E    =   -16.246528   (d E  =  -0.01737)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.3592: real time    4.4204


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8593: real time    0.8643
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8741: real time    0.8879

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.8067765E-02  (-0.3695355E-01)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2027445 magnetization 

 Broyden mixing:
  rms(total) = 0.18219E-01    rms(broyden)= 0.18218E-01
  rms(prec ) = 0.32546E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74534955
  Ewald energy   TEWEN  =      -650.55562246
  -Hartree energ DENC   =       -22.72076990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70197375
  PAW double counting   =      1125.59812709     -909.96451508
  entropy T*S    EENTRO =        -0.00049802
  eigenvalues    EBANDS =        33.04717491
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24064321 eV

  energy without entropy =      -16.24014519  energy(sigma->0) =      -16.24047720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0133
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0116: real time    1.0174
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0260: real time    1.0430

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) :-0.6425696E-03  (-0.1429248E-02)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2042111 magnetization 

 Broyden mixing:
  rms(total) = 0.10690E-01    rms(broyden)= 0.10690E-01
  rms(prec ) = 0.20557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0890
  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74534955
  Ewald energy   TEWEN  =      -650.55562246
  -Hartree energ DENC   =       -22.81695983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70851384
  PAW double counting   =      1129.51937403     -913.88789966
  entropy T*S    EENTRO =        -0.00055096
  eigenvalues    EBANDS =        33.15145292
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24128578 eV

  energy without entropy =      -16.24073482  energy(sigma->0) =      -16.24110213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9443: real time    0.9491
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9583: real time    0.9737

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) : 0.4337606E-03  (-0.6472979E-04)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2020239 magnetization 

 Broyden mixing:
  rms(total) = 0.36428E-02    rms(broyden)= 0.36428E-02
  rms(prec ) = 0.69217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6068
  0.9625  2.2512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74534955
  Ewald energy   TEWEN  =      -650.55562246
  -Hartree energ DENC   =       -22.91572519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.71742089
  PAW double counting   =      1126.73782007     -911.10873290
  entropy T*S    EENTRO =        -0.00061269
  eigenvalues    EBANDS =        33.26200802
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24085202 eV

  energy without entropy =      -16.24023933  energy(sigma->0) =      -16.24064779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0026: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9980: real time    0.9990
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0130: real time    1.0225

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.4145767E-04  (-0.1360998E-04)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2008517 magnetization 

 Broyden mixing:
  rms(total) = 0.17685E-02    rms(broyden)= 0.17685E-02
  rms(prec ) = 0.20174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8167
  1.0979  2.5629  1.7893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74534955
  Ewald energy   TEWEN  =      -650.55562246
  -Hartree energ DENC   =       -22.96341322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.72183118
  PAW double counting   =      1126.11304475     -910.48353948
  entropy T*S    EENTRO =        -0.00064346
  eigenvalues    EBANDS =        33.31376049
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24081056 eV

  energy without entropy =      -16.24016710  energy(sigma->0) =      -16.24059608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6026: real time    0.6050
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6081: real time    0.6199

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.9721844E-06  (-0.7065203E-06)
 number of electron      20.0000005 magnetization 
 augmentation part       -3.2008517 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74534955
  Ewald energy   TEWEN  =      -650.55562246
  -Hartree energ DENC   =       -22.96539811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.72197085
  PAW double counting   =      1127.75279806     -912.12142078
  entropy T*S    EENTRO =        -0.00064256
  eigenvalues    EBANDS =        33.31401116
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24081153 eV

  energy without entropy =      -16.24016897  energy(sigma->0) =      -16.24059735


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.0997       2 -86.1687       3 -86.1687       4 -86.0997
 
 
 
 E-fermi :   6.7722     XC(G=0):  -9.4844     alpha+bet :-11.6308


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4554      2.00000
      2      -3.1613      2.00000
      3      -0.4713      2.00000
      4       0.9237      2.00000
      5       2.2951      2.00000
      6       3.4781      2.00000
      7       3.5137      2.00000
      8       4.6767      2.00000
      9       5.3558      2.00000
     10       5.9270      2.00000
     11       8.5450     -0.00000
     12       9.7405     -0.00000
     13       9.9612     -0.00000
     14      10.0992     -0.00000
     15      10.7905     -0.00000
     16      10.8064     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3392      2.00000
      2      -3.0449      2.00000
      3      -0.8513      2.00000
      4       0.8933      2.00000
      5       2.0479      2.00000
      6       3.6067      2.00000
      7       3.6499      2.00000
      8       4.6960      2.00000
      9       5.5405      2.00000
     10       5.8031      2.00000
     11       8.7805     -0.00000
     12       9.3959     -0.00000
     13      10.0213     -0.00000
     14      10.0250     -0.00000
     15      10.2610     -0.00000
     16      10.6655     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9931      2.00000
      2      -2.6982      2.00000
      3      -1.7269      2.00000
      4       0.4456      2.00000
      5       1.9173      2.00000
      6       3.9563      2.00000
      7       4.0732      2.00000
      8       4.4527      2.00000
      9       5.7748      2.00000
     10       5.9367      2.00000
     11       8.1465     -0.00000
     12       8.1850     -0.00000
     13       9.8868     -0.00000
     14       9.9912     -0.00000
     15      10.3356     -0.00000
     16      10.9649     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4260      2.00000
      2      -2.7280      2.00000
      3      -2.1306      2.00000
      4      -0.4534      2.00000
      5       2.3179      2.00000
      6       3.7579      2.00000
      7       4.5367      2.00000
      8       4.6543      2.00000
      9       6.1058      2.00003
     10       6.3157      2.00580
     11       7.0735     -0.05469
     12       7.1080     -0.03894
     13       9.0113     -0.00000
     14       9.1061     -0.00000
     15      10.7378     -0.00000
     16      11.4094     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6573      2.00000
      2      -3.6573      2.00000
      3      -1.3644      2.00000
      4      -1.3644      2.00000
      5       2.9806      2.00000
      6       2.9806      2.00000
      7       5.0410      2.00000
      8       5.0410      2.00000
      9       6.1207      2.00004
     10       6.1207      2.00004
     11       6.8153      0.64410
     12       6.8153      0.64410
     13       8.5869     -0.00000
     14       8.5869     -0.00000
     15      11.1743     -0.00000
     16      11.1743     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3568      2.00000
      2      -3.0760      2.00000
      3      -0.8569      2.00000
      4       0.9193      2.00000
      5       1.9729      2.00000
      6       3.5979      2.00000
      7       3.7652      2.00000
      8       4.9064      2.00000
      9       5.4627      2.00000
     10       5.9350      2.00000
     11       8.6294     -0.00000
     12       9.4081     -0.00000
     13       9.7306     -0.00000
     14      10.0497     -0.00000
     15      10.4501     -0.00000
     16      10.6305     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2416      2.00000
      2      -2.9602      2.00000
      3      -1.1077      2.00000
      4       0.8423      2.00000
      5       1.9113      2.00000
      6       3.0378      2.00000
      7       4.4993      2.00000
      8       4.5593      2.00000
      9       5.3886      2.00000
     10       6.3770      2.01728
     11       7.9171     -0.00000
     12       9.5436     -0.00000
     13       9.6705     -0.00000
     14      10.0441     -0.00000
     15      10.2264     -0.00000
     16      10.8680     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8990      2.00000
      2      -2.6161      2.00000
      3      -1.7991      2.00000
      4       0.3918      2.00000
      5       1.9888      2.00000
      6       2.8914      2.00000
      7       4.1934      2.00000
      8       5.0535      2.00000
      9       5.2906      2.00000
     10       6.5605      2.06036
     11       7.0676     -0.05730
     12       8.9085     -0.00000
     13       9.6713     -0.00000
     14      10.0206     -0.00000
     15      10.4329     -0.00000
     16      11.2588     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3400      2.00000
      2      -2.7023      2.00000
      3      -2.0550      2.00000
      4      -0.4318      2.00000
      5       2.4003      2.00000
      6       3.2468      2.00000
      7       3.7285      2.00000
      8       4.9055      2.00000
      9       5.1630      2.00000
     10       6.3827      2.01890
     11       6.9591     -0.03384
     12       8.6977     -0.00000
     13       8.8489     -0.00000
     14      10.0879     -0.00000
     15      10.6045     -0.00000
     16      11.0963     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5895      2.00000
      2      -3.5895      2.00000
      3      -1.3046      2.00000
      4      -1.3046      2.00000
      5       3.0302      2.00000
      6       3.0302      2.00000
      7       3.9719      2.00000
      8       3.9719      2.00000
      9       5.7720      2.00000
     10       5.7720      2.00000
     11       7.6573     -0.00000
     12       7.6573     -0.00000
     13       9.5133     -0.00000
     14       9.5133     -0.00000
     15      10.8724     -0.00000
     16      10.8724     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0710      2.00000
      2      -2.8357      2.00000
      3      -1.6809      2.00000
      4       0.5350      2.00000
      5       1.8017      2.00000
      6       3.9450      2.00000
      7       4.3849      2.00000
      8       4.6279      2.00000
      9       5.7634      2.00000
     10       6.4896      2.06259
     11       8.1119     -0.00000
     12       8.2003     -0.00000
     13       9.6182     -0.00000
     14       9.9270     -0.00000
     15      10.0997     -0.00000
     16      10.9219     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9590      2.00000
      2      -2.7223      2.00000
      3      -1.7559      2.00000
      4       0.4688      2.00000
      5       1.9019      2.00000
      6       2.9344      2.00000
      7       4.3430      2.00000
      8       5.1047      2.00000
      9       5.5031      2.00000
     10       6.6577      1.81426
     11       7.2623     -0.00288
     12       8.8363     -0.00000
     13       9.6373     -0.00000
     14       9.8196     -0.00000
     15      10.3127     -0.00000
     16      11.2898     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6281      2.00000
      2      -2.3883      2.00000
      3      -2.0615      2.00000
      4       0.1830      2.00000
      5       2.1817      2.00000
      6       2.2475      2.00000
      7       3.7664      2.00000
      8       4.6882      2.00000
      9       4.8988      2.00000
     10       6.6622      1.79235
     11       7.2628     -0.00285
     12       9.1322     -0.00000
     13       9.4818     -0.00000
     14      10.4403     -0.00000
     15      10.7670     -0.00000
     16      11.9419     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0968      2.00000
      2      -2.6691      2.00000
      3      -1.8451      2.00000
      4      -0.4037      2.00000
      5       2.1866      2.00000
      6       2.6429      2.00000
      7       3.5012      2.00000
      8       3.7048      2.00000
      9       4.4081      2.00000
     10       5.6074      2.00000
     11       8.3824     -0.00000
     12       9.3095     -0.00000
     13      10.0083     -0.00000
     14      10.4506     -0.00000
     15      10.6841     -0.00000
     16      11.4820     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4098      2.00000
      2      -3.4098      2.00000
      3      -1.1483      2.00000
      4      -1.1483      2.00000
      5       2.7136      2.00000
      6       2.7136      2.00000
      7       3.1746      2.00000
      8       3.1746      2.00000
      9       4.7321      2.00000
     10       4.7321      2.00000
     11       9.4247     -0.00000
     12       9.4247     -0.00000
     13       9.7548     -0.00000
     14       9.7548     -0.00000
     15      11.2745     -0.00000
     16      11.2745     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6504      2.00000
      2      -2.6364      2.00000
      3      -2.3857      2.00000
      4      -0.1564      2.00000
      5       2.1482      2.00000
      6       3.9498      2.00000
      7       4.4561      2.00000
      8       5.1501      2.00000
      9       6.1561      2.00012
     10       7.0825     -0.05059
     11       7.1146     -0.03605
     12       7.3521     -0.00032
     13       9.0518     -0.00000
     14       9.0729     -0.00000
     15      10.1233     -0.00000
     16      11.5952     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5444      2.00000
      2      -2.5794      2.00000
      3      -2.3159      2.00000
      4      -0.1415      2.00000
      5       2.2340      2.00000
      6       3.2385      2.00000
      7       3.9143      2.00000
      8       5.1388      2.00000
      9       5.3773      2.00000
     10       6.7099      1.49963
     11       7.2184     -0.00707
     12       8.7806     -0.00000
     13       8.9772     -0.00000
     14       9.7859     -0.00000
     15      10.3982     -0.00000
     16      11.3885     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2357      2.00000
      2      -2.5382      2.00000
      3      -2.0508      2.00000
      4      -0.1749      2.00000
      5       2.1272      2.00000
      6       2.4834      2.00000
      7       3.6194      2.00000
      8       3.8798      2.00000
      9       4.3990      2.00000
     10       5.8649      2.00000
     11       8.4692     -0.00000
     12       9.1944     -0.00000
     13      10.0925     -0.00000
     14      10.5354     -0.00000
     15      10.6681     -0.00000
     16      11.4107     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7588      2.00000
      2      -2.7321      2.00000
      3      -1.5697      2.00000
      4      -0.4411      2.00000
      5       1.6451      2.00000
      6       2.6455      2.00000
      7       2.8391      2.00000
      8       3.3562      2.00000
      9       4.1006      2.00000
     10       4.7202      2.00000
     11       8.8246     -0.00000
     12       9.5716     -0.00000
     13      10.0168     -0.00000
     14      11.2052     -0.00000
     15      11.6326     -0.00000
     16      11.8868     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.1995      2.00000
      2      -3.1995      2.00000
      3      -0.9723      2.00000
      4      -0.9723      2.00000
      5       1.8659      2.00000
      6       1.8659      2.00000
      7       3.2127      2.00000
      8       3.2127      2.00000
      9       4.0651      2.00000
     10       4.0651      2.00000
     11       8.9768     -0.00000
     12       8.9768     -0.00000
     13      11.1554     -0.00000
     14      11.1554     -0.00000
     15      11.7018     -0.00000
     16      11.7018     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3635      2.00000
      2      -3.0054      2.00000
      3      -2.2534      2.00000
      4      -0.5056      2.00000
      5       2.4592      2.00000
      6       3.5188      2.00000
      7       4.8057      2.00000
      8       5.8630      2.00000
      9       6.2634      2.00190
     10       6.2682      2.00212
     11       6.6920      1.62168
     12       8.1441     -0.00000
     13       8.2911     -0.00000
     14       8.6578     -0.00000
     15      10.1470     -0.00000
     16      11.8878     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2626      2.00000
      2      -2.9522      2.00000
      3      -2.1545      2.00000
      4      -0.4632      2.00000
      5       2.5187      2.00000
      6       3.5134      2.00000
      7       3.6064      2.00000
      8       4.6961      2.00000
      9       5.5034      2.00000
     10       6.8091      0.69302
     11       7.3643     -0.00023
     12       8.1787     -0.00000
     13       9.4632     -0.00000
     14       9.6353     -0.00000
     15      10.3217     -0.00000
     16      11.4090     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9730      2.00000
      2      -2.8429      2.00000
      3      -1.8656      2.00000
      4      -0.3969      2.00000
      5       2.2798      2.00000
      6       2.6560      2.00000
      7       3.2942      2.00000
      8       3.6363      2.00000
      9       4.3601      2.00000
     10       5.4148      2.00000
     11       9.2792     -0.00000
     12       9.3678     -0.00000
     13       9.9077     -0.00000
     14      10.0489     -0.00000
     15      10.8500     -0.00000
     16      11.5857     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5450      2.00000
      2      -2.8383      2.00000
      3      -1.4165      2.00000
      4      -0.4963      2.00000
      5       1.5528      2.00000
      6       2.1946      2.00000
      7       2.8219      2.00000
      8       3.5804      2.00000
      9       3.8487      2.00000
     10       4.3546      2.00000
     11       8.7479     -0.00000
     12       9.1870     -0.00000
     13      11.0958     -0.00000
     14      11.3223     -0.00000
     15      11.3574     -0.00000
     16      12.1181     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1000      2.00000
      2      -3.1000      2.00000
      3      -0.8932      2.00000
      4      -0.8932      2.00000
      5       1.5554      2.00000
      6       1.5554      2.00000
      7       3.1476      2.00000
      8       3.1476      2.00000
      9       3.9136      2.00000
     10       3.9136      2.00000
     11       8.6941     -0.00000
     12       8.6941     -0.00000
     13      11.6609     -0.00000
     14      11.6609     -0.00000
     15      12.0446     -0.00000
     16      12.0446     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3159      2.00000
      2      -3.5458      2.00000
      3      -0.3450      2.00000
      4       1.0882      2.00000
      5       2.4215      2.00000
      6       3.5506      2.00000
      7       3.6096      2.00000
      8       4.8415      2.00000
      9       5.0967      2.00000
     10       6.2920      2.00356
     11       8.3324     -0.00000
     12       8.6480     -0.00000
     13       9.8537     -0.00000
     14      10.1902     -0.00000
     15      10.8703     -0.00000
     16      10.9104     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1998      2.00000
      2      -3.4295      2.00000
      3      -0.7209      2.00000
      4       0.8555      2.00000
      5       2.3692      2.00000
      6       3.6049      2.00000
      7       3.8479      2.00000
      8       4.8366      2.00000
      9       5.4049      2.00000
     10       6.0802      2.00001
     11       8.4445     -0.00000
     12       8.8799     -0.00000
     13       9.5293     -0.00000
     14       9.8823     -0.00000
     15      10.3970     -0.00000
     16      10.7337     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8537      2.00000
      2      -3.0833      2.00000
      3      -1.5915      2.00000
      4       0.1239      2.00000
      5       2.5261      2.00000
      6       3.9305      2.00000
      7       4.3056      2.00000
      8       4.9795      2.00000
      9       5.6004      2.00000
     10       5.9195      2.00000
     11       8.0878     -0.00000
     12       8.4359     -0.00000
     13       8.8243     -0.00000
     14       9.2895     -0.00000
     15      10.2049     -0.00000
     16      10.8324     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2867      2.00000
      2      -2.5906      2.00000
      3      -2.5159      2.00000
      4      -0.8325      2.00000
      5       2.9924      2.00000
      6       4.3546      2.00000
      7       4.5842      2.00000
      8       4.9398      2.00000
      9       5.7427      2.00000
     10       6.3602      2.01311
     11       7.0065     -0.06998
     12       7.3747     -0.00017
     13       8.4276     -0.00000
     14       9.1649     -0.00000
     15       9.3075     -0.00000
     16      10.5083     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5184      2.00000
      2      -3.5184      2.00000
      3      -1.7502      2.00000
      4      -1.7502      2.00000
      5       3.6659      2.00000
      6       3.6659      2.00000
      7       5.1142      2.00000
      8       5.1142      2.00000
      9       6.1524      2.00011
     10       6.1524      2.00011
     11       6.7350      1.30852
     12       6.7350      1.30852
     13       8.3715     -0.00000
     14       8.3715     -0.00000
     15       9.8946     -0.00000
     16       9.8946     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1910      2.00000
      2      -3.5187      2.00000
      3      -0.8168      2.00000
      4       1.1078      2.00000
      5       2.4177      2.00000
      6       3.7586      2.00000
      7       3.9017      2.00000
      8       4.9008      2.00000
      9       5.1514      2.00000
     10       5.9703      2.00000
     11       8.2051     -0.00000
     12       8.7056     -0.00000
     13       9.3758     -0.00000
     14      10.0508     -0.00000
     15      10.5330     -0.00000
     16      10.8744     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0761      2.00000
      2      -3.4025      2.00000
      3      -1.0409      2.00000
      4       0.8441      2.00000
      5       2.4689      2.00000
      6       3.0944      2.00000
      7       4.5689      2.00000
      8       4.7889      2.00000
      9       5.4919      2.00000
     10       6.0684      2.00001
     11       7.8779     -0.00000
     12       8.3094     -0.00000
     13       9.6862     -0.00000
     14       9.8793     -0.00000
     15      10.3894     -0.00000
     16      10.9991     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7346      2.00000
      2      -3.0568      2.00000
      3      -1.6851      2.00000
      4       0.1136      2.00000
      5       2.7145      2.00000
      6       2.8749      2.00000
      7       4.6166      2.00000
      8       5.1690      2.00000
      9       5.5607      2.00000
     10       6.3746      2.01662
     11       6.9210      0.05132
     12       8.5813     -0.00000
     13       8.9190     -0.00000
     14       9.8486     -0.00000
     15      10.0536     -0.00000
     16      11.2065     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1781      2.00000
      2      -2.5593      2.00000
      3      -2.4914      2.00000
      4      -0.8227      2.00000
      5       3.1611      2.00000
      6       3.2101      2.00000
      7       4.4999      2.00000
      8       4.8638      2.00000
      9       5.1996      2.00000
     10       6.5085      2.06855
     11       7.1533     -0.02142
     12       8.3301     -0.00000
     13       8.9511     -0.00000
     14       9.2210     -0.00000
     15       9.4915     -0.00000
     16      10.4734     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4333      2.00000
      2      -3.4333      2.00000
      3      -1.7298      2.00000
      4      -1.7298      2.00000
      5       3.7590      2.00000
      6       3.7590      2.00000
      7       3.9665      2.00000
      8       3.9665      2.00000
      9       5.8838      2.00000
     10       5.8838      2.00000
     11       7.9925     -0.00000
     12       7.9925     -0.00000
     13       8.8067     -0.00000
     14       8.8067     -0.00000
     15       9.7718     -0.00000
     16       9.7718     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8827      2.00000
      2      -3.3161      2.00000
      3      -1.6606      2.00000
      4       0.4995      2.00000
      5       2.6212      2.00000
      6       4.1310      2.00000
      7       4.4639      2.00000
      8       4.9099      2.00000
      9       5.4150      2.00000
     10       6.0836      2.00001
     11       8.0926     -0.00000
     12       8.1724     -0.00000
     13       8.2430     -0.00000
     14       9.9665     -0.00000
     15      10.0433     -0.00000
     16      11.1610     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7714      2.00000
      2      -3.2018      2.00000
      3      -1.7193      2.00000
      4       0.3770      2.00000
      5       2.7227      2.00000
      6       3.0644      2.00000
      7       4.3722      2.00000
      8       5.0339      2.00000
      9       5.7349      2.00000
     10       6.6206      1.95702
     11       6.9491     -0.01740
     12       8.3192     -0.00000
     13       8.8430     -0.00000
     14       9.6820     -0.00000
     15      10.4961     -0.00000
     16      11.4016     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4429      2.00000
      2      -2.8634      2.00000
      3      -1.9786      2.00000
      4      -0.0580      2.00000
      5       2.2929      2.00000
      6       3.0242      2.00000
      7       3.8979      2.00000
      8       4.8277      2.00000
      9       4.9262      2.00000
     10       6.7413      1.25770
     11       7.5069     -0.00000
     12       8.4685     -0.00000
     13       8.8176     -0.00000
     14       9.8356     -0.00000
     15      10.8435     -0.00000
     16      11.3915     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9174      2.00000
      2      -2.5345      2.00000
      3      -2.3116      2.00000
      4      -0.7839      2.00000
      5       2.1952      2.00000
      6       3.4440      2.00000
      7       3.6872      2.00000
      8       4.0032      2.00000
      9       4.5838      2.00000
     10       5.6630      2.00000
     11       8.6759     -0.00000
     12       8.9215     -0.00000
     13       9.4927     -0.00000
     14       9.5408     -0.00000
     15      10.5144     -0.00000
     16      10.9385     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2436      2.00000
      2      -3.2436      2.00000
      3      -1.5932      2.00000
      4      -1.5932      2.00000
      5       2.6992      2.00000
      6       2.6992      2.00000
      7       4.0168      2.00000
      8       4.0168      2.00000
      9       4.7141      2.00000
     10       4.7141      2.00000
     11       9.2791     -0.00000
     12       9.2791     -0.00000
     13       9.6983     -0.00000
     14       9.6983     -0.00000
     15      10.2922     -0.00000
     16      10.2922     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4564      2.00000
      2      -2.9958      2.00000
      3      -2.4523      2.00000
      4      -0.3243      2.00000
      5       3.0287      2.00000
      6       4.2236      2.00000
      7       4.6485      2.00000
      8       5.4139      2.00000
      9       5.8200      2.00000
     10       6.7720      1.00145
     11       7.0795     -0.05198
     12       7.1264     -0.03114
     13       8.4361     -0.00000
     14       9.0263     -0.00000
     15       9.2469     -0.00000
     16      11.5401     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3514      2.00000
      2      -2.8880      2.00000
      3      -2.4258      2.00000
      4      -0.3292      2.00000
      5       3.0816      2.00000
      6       3.4125      2.00000
      7       4.2625      2.00000
      8       4.8485      2.00000
      9       5.3387      2.00000
     10       6.9336      0.01619
     11       7.1583     -0.01988
     12       8.2462     -0.00000
     13       8.6633     -0.00000
     14       8.8906     -0.00000
     15      10.4524     -0.00000
     16      11.3828     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0463      2.00000
      2      -2.5924      2.00000
      3      -2.3870      2.00000
      4      -0.4287      2.00000
      5       2.2535      2.00000
      6       3.1935      2.00000
      7       3.8539      2.00000
      8       3.9117      2.00000
      9       4.4651      2.00000
     10       5.8299      2.00000
     11       8.5986     -0.00000
     12       8.8389     -0.00000
     13       9.5931     -0.00000
     14      10.1147     -0.00000
     15      10.6085     -0.00000
     16      11.0409     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.5783      2.00000
      2      -2.6147      2.00000
      3      -2.0232      2.00000
      4      -0.7947      2.00000
      5       1.7150      2.00000
      6       2.6604      2.00000
      7       3.2614      2.00000
      8       3.9274      2.00000
      9       4.4081      2.00000
     10       4.6229      2.00000
     11       8.9118     -0.00000
     12       9.4690     -0.00000
     13       9.8398     -0.00000
     14      10.3082     -0.00000
     15      10.9536     -0.00000
     16      11.7526     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0399      2.00000
      2      -3.0399      2.00000
      3      -1.3983      2.00000
      4      -1.3983      2.00000
      5       1.8994      2.00000
      6       1.8994      2.00000
      7       3.6957      2.00000
      8       3.6957      2.00000
      9       4.2319      2.00000
     10       4.2319      2.00000
     11       9.0728     -0.00000
     12       9.0728     -0.00000
     13      10.1985     -0.00000
     14      10.1985     -0.00000
     15      11.6000     -0.00000
     16      11.6000     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2385      2.00000
      2      -2.8857      2.00000
      3      -2.5643      2.00000
      4      -0.9064      2.00000
      5       2.9865      2.00000
      6       4.3488      2.00000
      7       4.9175      2.00000
      8       5.9592      2.00000
      9       6.1490      2.00010
     10       6.4263      2.03456
     11       6.7387      1.27901
     12       7.5622     -0.00000
     13       8.2163     -0.00000
     14       8.3627     -0.00000
     15       8.8751     -0.00000
     16      10.9716     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1373      2.00000
      2      -2.8231      2.00000
      3      -2.4762      2.00000
      4      -0.8660      2.00000
      5       3.0355      2.00000
      6       3.7014      2.00000
      7       4.3389      2.00000
      8       4.8601      2.00000
      9       5.2363      2.00000
     10       6.5678      2.05453
     11       7.4576     -0.00001
     12       8.3007     -0.00000
     13       8.6998     -0.00000
     14       9.1800     -0.00000
     15       9.8546     -0.00000
     16      10.9012     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8468      2.00000
      2      -2.6999      2.00000
      3      -2.2063      2.00000
      4      -0.8016      2.00000
      5       2.3720      2.00000
      6       3.2054      2.00000
      7       3.3909      2.00000
      8       4.0918      2.00000
      9       4.4896      2.00000
     10       5.1468      2.00000
     11       8.9414     -0.00000
     12       9.4636     -0.00000
     13       9.9124     -0.00000
     14      10.0330     -0.00000
     15      10.5033     -0.00000
     16      11.0732     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4166      2.00000
      2      -2.6966      2.00000
      3      -1.7668      2.00000
      4      -0.8878      2.00000
      5       1.6571      2.00000
      6       2.3084      2.00000
      7       3.0492      2.00000
      8       3.8266      2.00000
      9       4.0820      2.00000
     10       4.4399      2.00000
     11       9.0083     -0.00000
     12       9.7154     -0.00000
     13       9.9980     -0.00000
     14      10.7826     -0.00000
     15      11.2485     -0.00000
     16      11.6831     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9664      2.00000
      2      -2.9664      2.00000
      3      -1.2577      2.00000
      4      -1.2577      2.00000
      5       1.6617      2.00000
      6       1.6617      2.00000
      7       3.2101      2.00000
      8       3.2101      2.00000
      9       4.2337      2.00000
     10       4.2337      2.00000
     11       9.1730     -0.00000
     12       9.1730     -0.00000
     13      10.3933     -0.00000
     14      10.3933     -0.00000
     15      12.1126     -0.00000
     16      12.1126     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5760      2.00000
      2      -2.7213      2.00000
      3      -2.2805      2.00000
      4      -0.7791      2.00000
      5       2.5693      2.00000
      6       4.5118      2.00000
      7       4.9782      2.00000
      8       5.2546      2.00000
      9       6.0608      2.00001
     10       7.2326     -0.00536
     11       7.3496     -0.00035
     12       7.3866     -0.00012
     13       8.3741     -0.00000
     14       8.5702     -0.00000
     15       9.2402     -0.00000
     16      10.4212     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4690      2.00000
      2      -2.6159      2.00000
      3      -2.2697      2.00000
      4      -0.7497      2.00000
      5       2.6544      2.00000
      6       3.3111      2.00000
      7       4.8726      2.00000
      8       5.1265      2.00000
      9       5.5521      2.00000
     10       6.6419      1.88337
     11       6.8918      0.16158
     12       8.6813     -0.00000
     13       9.0890     -0.00000
     14       9.2351     -0.00000
     15       9.8581     -0.00000
     16      10.4685     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1564      2.00000
      2      -2.3504      2.00000
      3      -2.2665      2.00000
      4      -0.7226      2.00000
      5       2.2065      2.00000
      6       2.9553      2.00000
      7       3.7578      2.00000
      8       4.1188      2.00000
      9       4.8995      2.00000
     10       5.4303      2.00000
     11       8.4005     -0.00000
     12       9.2939     -0.00000
     13       9.9218     -0.00000
     14      10.3469     -0.00000
     15      10.4365     -0.00000
     16      11.0465     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6701      2.00000
      2      -2.5778      2.00000
      3      -1.8245      2.00000
      4      -0.8670      2.00000
      5       1.7820      2.00000
      6       2.8432      2.00000
      7       3.1374      2.00000
      8       3.4338      2.00000
      9       4.2379      2.00000
     10       4.6569      2.00000
     11       9.3435     -0.00000
     12       9.7964     -0.00000
     13      10.0484     -0.00000
     14      10.4997     -0.00000
     15      10.9871     -0.00000
     16      11.6575     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0890      2.00000
      2      -3.0890      2.00000
      3      -1.2844      2.00000
      4      -1.2844      2.00000
      5       2.0508      2.00000
      6       2.0508      2.00000
      7       3.2740      2.00000
      8       3.2740      2.00000
      9       4.1597      2.00000
     10       4.1597      2.00000
     11       9.6641     -0.00000
     12       9.6641     -0.00000
     13      10.5821     -0.00000
     14      10.5821     -0.00000
     15      11.1217     -0.00000
     16      11.1217     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9833      2.00000
      2      -3.0803      2.00000
      3      -1.4295      2.00000
      4      -0.1019      2.00000
      5       2.2736      2.00000
      6       4.0178      2.00000
      7       4.3794      2.00000
      8       5.6238      2.00000
      9       5.8325      2.00000
     10       6.3444      2.00996
     11       8.2983     -0.00000
     12       8.4822     -0.00000
     13       8.9367     -0.00000
     14       9.3785     -0.00000
     15       9.4085     -0.00000
     16      10.4341     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8706      2.00000
      2      -2.9690      2.00000
      3      -1.5226      2.00000
      4      -0.1366      2.00000
      5       2.3726      2.00000
      6       3.0320      2.00000
      7       4.5922      2.00000
      8       5.4694      2.00000
      9       5.7090      2.00000
     10       6.9205      0.05282
     11       7.2050     -0.00907
     12       8.2772     -0.00000
     13       9.1811     -0.00000
     14       9.7371     -0.00000
     15      10.0951     -0.00000
     16      10.6595     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5374      2.00000
      2      -2.6409      2.00000
      3      -1.8795      2.00000
      4      -0.3214      2.00000
      5       2.3579      2.00000
      6       2.7106      2.00000
      7       3.7165      2.00000
      8       5.0723      2.00000
      9       5.3307      2.00000
     10       6.2265      2.00079
     11       7.1861     -0.01268
     12       9.2259     -0.00000
     13       9.4454     -0.00000
     14       9.9569     -0.00000
     15      10.7734     -0.00000
     16      10.9177     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0007      2.00000
      2      -2.5333      2.00000
      3      -2.1183      2.00000
      4      -0.7885      2.00000
      5       2.3895      2.00000
      6       3.1203      2.00000
      7       3.5402      2.00000
      8       3.9482      2.00000
      9       4.6111      2.00000
     10       5.1449      2.00000
     11       8.2529     -0.00000
     12       9.7807     -0.00000
     13      10.0223     -0.00000
     14      10.3479     -0.00000
     15      10.3973     -0.00000
     16      10.9589     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3015      2.00000
      2      -3.3015      2.00000
      3      -1.4576      2.00000
      4      -1.4576      2.00000
      5       2.9414      2.00000
      6       2.9414      2.00000
      7       3.6283      2.00000
      8       3.6283      2.00000
      9       4.3611      2.00000
     10       4.3611      2.00000
     11       9.3174     -0.00000
     12       9.3174     -0.00000
     13      10.0692     -0.00000
     14      10.0692     -0.00000
     15      10.9717     -0.00000
     16      10.9717     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2443      2.00000
      2      -3.3919      2.00000
      3      -0.6318      2.00000
      4       0.6311      2.00000
      5       2.2437      2.00000
      6       3.6992      2.00000
      7       3.7665      2.00000
      8       5.2626      2.00000
      9       5.4610      2.00000
     10       6.2896      2.00339
     11       8.5299     -0.00000
     12       8.8484     -0.00000
     13       9.6428     -0.00000
     14       9.6779     -0.00000
     15      10.3286     -0.00000
     16      10.5753     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1288      2.00000
      2      -3.2772      2.00000
      3      -0.9089      2.00000
      4       0.4897      2.00000
      5       2.3013      2.00000
      6       3.1816      2.00000
      7       4.4321      2.00000
      8       4.5918      2.00000
      9       6.0486      2.00000
     10       6.3604      2.01316
     11       8.1737     -0.00000
     12       8.7825     -0.00000
     13       9.1291     -0.00000
     14       9.6362     -0.00000
     15      10.4167     -0.00000
     16      10.8660     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7852      2.00000
      2      -2.9365      2.00000
      3      -1.6431      2.00000
      4      -0.0067      2.00000
      5       2.5100      2.00000
      6       3.1316      2.00000
      7       4.1671      2.00000
      8       5.2278      2.00000
      9       5.4366      2.00000
     10       6.7283      1.36142
     11       7.1465     -0.02365
     12       8.4108     -0.00000
     13       9.1191     -0.00000
     14       9.6309     -0.00000
     15      10.5865     -0.00000
     16      11.1327     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2240      2.00000
      2      -2.5713      2.00000
      3      -2.3821      2.00000
      4      -0.7999      2.00000
      5       2.9447      2.00000
      6       3.5324      2.00000
      7       4.2340      2.00000
      8       4.8079      2.00000
      9       5.1859      2.00000
     10       6.0529      2.00000
     11       6.8276      0.55056
     12       8.5851     -0.00000
     13       8.8715     -0.00000
     14       9.5419     -0.00000
     15      10.4624     -0.00000
     16      10.6822     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4688      2.00000
      2      -3.4688      2.00000
      3      -1.6463      2.00000
      4      -1.6463      2.00000
      5       3.5766      2.00000
      6       3.5766      2.00000
      7       4.3241      2.00000
      8       4.3241      2.00000
      9       5.2632      2.00000
     10       5.2632      2.00000
     11       7.5407     -0.00000
     12       7.5407     -0.00000
     13       9.7533     -0.00000
     14       9.7533     -0.00000
     15      10.0441     -0.00000
     16      10.0441     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9071      2.00000
      2      -4.2698      2.00000
      3       0.0171      2.00000
      4       0.6348      2.00000
      5       3.7654      2.00000
      6       3.8746      2.00000
      7       3.9852      2.00000
      8       4.4847      2.00000
      9       4.5364      2.00000
     10       5.9921      2.00000
     11       7.7452     -0.00000
     12       8.8706     -0.00000
     13       9.6305     -0.00000
     14       9.9249     -0.00000
     15      10.4147     -0.00000
     16      10.8549     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7909      2.00000
      2      -4.1536      2.00000
      3      -0.3437      2.00000
      4       0.2802      2.00000
      5       3.7851      2.00000
      6       3.8352      2.00000
      7       4.2913      2.00000
      8       4.5072      2.00000
      9       4.9028      2.00000
     10       6.1105      2.00003
     11       7.5579     -0.00000
     12       9.0580     -0.00000
     13       9.5458     -0.00000
     14       9.6834     -0.00000
     15      10.0367     -0.00000
     16      10.4148     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4450      2.00000
      2      -3.8077      2.00000
      3      -1.1961      2.00000
      4      -0.5639      2.00000
      5       4.0008      2.00000
      6       4.1110      2.00000
      7       4.7273      2.00000
      8       4.8766      2.00000
      9       5.4495      2.00000
     10       6.4461      2.04334
     11       7.0096     -0.07046
     12       8.2641     -0.00000
     13       8.6387     -0.00000
     14       8.9027     -0.00000
     15       9.3513     -0.00000
     16       9.7894     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8785      2.00000
      2      -3.2411      2.00000
      3      -2.1863      2.00000
      4      -1.5503      2.00000
      5       4.4863      2.00000
      6       4.6524      2.00000
      7       5.2021      2.00000
      8       5.4404      2.00000
      9       5.8376      2.00000
     10       6.3472      2.01046
     11       6.9336      0.01631
     12       7.2651     -0.00271
     13       7.7301     -0.00000
     14       7.8942     -0.00000
     15       8.5082     -0.00000
     16       8.6808     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.1115      2.00000
      2      -3.1115      2.00000
      3      -2.4741      2.00000
      4      -2.4741      2.00000
      5       5.1049      2.00000
      6       5.1049      2.00000
      7       5.3479      2.00000
      8       5.3479      2.00000
      9       6.0287      2.00000
     10       6.0287      2.00000
     11       7.0183     -0.07090
     12       7.0183     -0.07090
     13       7.6305     -0.00000
     14       7.6305     -0.00000
     15       7.8703     -0.00000
     16       7.8703     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7586      2.00000
      2      -4.2434      2.00000
      3      -0.5177      2.00000
      4       0.5273      2.00000
      5       3.8475      2.00000
      6       4.1585      2.00000
      7       4.2844      2.00000
      8       4.5820      2.00000
      9       4.7861      2.00000
     10       5.8447      2.00000
     11       7.1552     -0.02083
     12       8.9351     -0.00000
     13       9.5684     -0.00000
     14       9.7386     -0.00000
     15      10.1979     -0.00000
     16      10.6565     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6440      2.00000
      2      -4.1273      2.00000
      3      -0.7163      2.00000
      4       0.2120      2.00000
      5       3.4029      2.00000
      6       3.9467      2.00000
      7       4.2528      2.00000
      8       5.1974      2.00000
      9       5.4000      2.00000
     10       5.9609      2.00000
     11       7.0710     -0.05581
     12       8.0924     -0.00000
     13       9.4588     -0.00000
     14       9.7187     -0.00000
     15      10.2272     -0.00000
     16      10.4865     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3037      2.00000
      2      -3.7820      2.00000
      3      -1.3110      2.00000
      4      -0.5805      2.00000
      5       3.1191      2.00000
      6       4.2021      2.00000
      7       4.3598      2.00000
      8       5.7328      2.00000
      9       6.0931      2.00002
     10       6.2728      2.00235
     11       6.6906      1.63042
     12       7.2400     -0.00461
     13       8.3465     -0.00000
     14       9.1831     -0.00000
     15      10.0421     -0.00000
     16      10.5604     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7500      2.00000
      2      -3.2171      2.00000
      3      -2.1521      2.00000
      4      -1.5412      2.00000
      5       3.3974      2.00000
      6       4.6725      2.00000
      7       4.7876      2.00000
      8       5.0941      2.00000
      9       6.1459      2.00009
     10       6.2280      2.00082
     11       6.7833      0.90577
     12       7.6312     -0.00000
     13       7.7463     -0.00000
     14       8.3918     -0.00000
     15       9.0998     -0.00000
     16       9.6969     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0115      2.00000
      2      -3.0115      2.00000
      3      -2.4544      2.00000
      4      -2.4544      2.00000
      5       4.0821      2.00000
      6       4.0821      2.00000
      7       5.2616      2.00000
      8       5.2616      2.00000
      9       5.6974      2.00000
     10       5.6974      2.00000
     11       7.4670     -0.00001
     12       7.4670     -0.00001
     13       8.2277     -0.00000
     14       8.2277     -0.00000
     15       8.6665     -0.00000
     16       8.6665     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4332      2.00000
      2      -4.0295      2.00000
      3      -1.3700      2.00000
      4      -0.1930      2.00000
      5       4.2011      2.00000
      6       4.5483      2.00000
      7       4.8496      2.00000
      8       4.9614      2.00000
      9       5.4217      2.00000
     10       5.8832      2.00000
     11       6.4862      2.06126
     12       8.2959     -0.00000
     13       8.3937     -0.00000
     14       9.5872     -0.00000
     15       9.6091     -0.00000
     16      10.0526     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3225      2.00000
      2      -3.9155      2.00000
      3      -1.4147      2.00000
      4      -0.3199      2.00000
      5       3.4408      2.00000
      6       3.8381      2.00000
      7       4.5496      2.00000
      8       5.8948      2.00000
      9       5.9866      2.00000
     10       6.3497      2.01093
     11       6.4799      2.05867
     12       7.0929     -0.04580
     13       8.2658     -0.00000
     14       9.8120     -0.00000
     15       9.8968     -0.00000
     16      10.7514     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9964      2.00000
      2      -3.5778      2.00000
      3      -1.6319      2.00000
      4      -0.7644      2.00000
      5       2.6128      2.00000
      6       3.3807      2.00000
      7       4.7446      2.00000
      8       5.1109      2.00000
      9       6.1660      2.00016
     10       6.2678      2.00210
     11       6.5128      2.06946
     12       7.9383     -0.00000
     13       8.0849     -0.00000
     14       9.2780     -0.00000
     15      10.8683     -0.00000
     16      11.1417     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4765      2.00000
      2      -3.0313      2.00000
      3      -2.1346      2.00000
      4      -1.4991      2.00000
      5       2.4657      2.00000
      6       3.5171      2.00000
      7       3.8613      2.00000
      8       4.9914      2.00000
      9       5.3866      2.00000
     10       6.1405      2.00008
     11       6.8613      0.32238
     12       8.2739     -0.00000
     13       8.8890     -0.00000
     14       9.4149     -0.00000
     15      10.2699     -0.00000
     16      11.2546     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8161      2.00000
      2      -2.8161      2.00000
      3      -2.3113      2.00000
      4      -2.3113      2.00000
      5       2.9423      2.00000
      6       2.9423      2.00000
      7       4.1502      2.00000
      8       4.1502      2.00000
      9       5.7471      2.00000
     10       5.7471      2.00000
     11       7.5434     -0.00000
     12       7.5434     -0.00000
     13       9.6595     -0.00000
     14       9.6595     -0.00000
     15      10.4367     -0.00000
     16      10.4367     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0157      2.00000
      2      -3.6588      2.00000
      3      -2.1483      2.00000
      4      -1.0588      2.00000
      5       4.6006      2.00000
      6       5.0531      2.00000
      7       5.2949      2.00000
      8       5.5689      2.00000
      9       5.8948      2.00000
     10       6.0999      2.00002
     11       6.4214      2.03252
     12       7.3135     -0.00088
     13       7.3991     -0.00009
     14       8.4826     -0.00000
     15       8.7319     -0.00000
     16       9.4948     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9113      2.00000
      2      -3.5494      2.00000
      3      -2.1188      2.00000
      4      -1.0647      2.00000
      5       3.7936      2.00000
      6       4.0551      2.00000
      7       4.9482      2.00000
      8       5.4876      2.00000
      9       5.8616      2.00000
     10       6.2083      2.00049
     11       6.7287      1.35862
     12       7.4556     -0.00001
     13       7.7298     -0.00000
     14       9.0255     -0.00000
     15       9.4543     -0.00000
     16      10.2829     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6087      2.00000
      2      -3.2285      2.00000
      3      -2.0890      2.00000
      4      -1.1616      2.00000
      5       2.6338      2.00000
      6       3.1042      2.00000
      7       4.1169      2.00000
      8       5.0433      2.00000
      9       5.3182      2.00000
     10       6.0358      2.00000
     11       6.5895      2.02729
     12       8.6892     -0.00000
     13       9.1112     -0.00000
     14       9.5781     -0.00000
     15      10.7402     -0.00000
     16      11.2716     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.1474      2.00000
      2      -2.7235      2.00000
      3      -2.2239      2.00000
      4      -1.5134      2.00000
      5       2.0521      2.00000
      6       2.7721      2.00000
      7       2.9715      2.00000
      8       4.0138      2.00000
      9       5.5223      2.00000
     10       6.0182      2.00000
     11       7.0680     -0.05714
     12       8.3439     -0.00000
     13      10.0681     -0.00000
     14      10.8091     -0.00000
     15      10.9227     -0.00000
     16      11.8758     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6246      2.00000
      2      -2.6246      2.00000
      3      -2.1016      2.00000
      4      -2.1016      2.00000
      5       2.2015      2.00000
      6       2.2015      2.00000
      7       3.1568      2.00000
      8       3.1568      2.00000
      9       5.8454      2.00000
     10       5.8454      2.00000
     11       7.6914     -0.00000
     12       7.6914     -0.00000
     13      10.4174     -0.00000
     14      10.4174     -0.00000
     15      11.8580     -0.00000
     16      11.8580     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8783      2.00000
      2      -3.2770      2.00000
      3      -2.3733      2.00000
      4      -1.6878      2.00000
      5       4.4433      2.00000
      6       5.2285      2.00000
      7       5.7311      2.00000
      8       5.9510      2.00000
      9       6.1524      2.00011
     10       6.6116      1.98152
     11       6.8095      0.69008
     12       7.0937     -0.04544
     13       7.1062     -0.03973
     14       7.7277     -0.00000
     15       7.8021     -0.00000
     16       8.8226     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7762      2.00000
      2      -3.1737      2.00000
      3      -2.3292      2.00000
      4      -1.6462      2.00000
      5       3.9387      2.00000
      6       4.4130      2.00000
      7       4.7452      2.00000
      8       5.2731      2.00000
      9       5.7413      2.00000
     10       6.4491      2.04473
     11       6.6388      1.89539
     12       7.8562     -0.00000
     13       8.2006     -0.00000
     14       8.4608     -0.00000
     15       9.1019     -0.00000
     16       9.5059     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4823      2.00000
      2      -2.8760      2.00000
      3      -2.2464      2.00000
      4      -1.5731      2.00000
      5       2.7186      2.00000
      6       3.2616      2.00000
      7       3.8273      2.00000
      8       4.4349      2.00000
      9       4.9621      2.00000
     10       6.3032      2.00451
     11       6.9527     -0.02377
     12       8.4775     -0.00000
     13       9.7247     -0.00000
     14       9.9820     -0.00000
     15      10.6011     -0.00000
     16      11.0220     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0442      2.00000
      2      -2.4299      2.00000
      3      -2.2800      2.00000
      4      -1.6274      2.00000
      5       2.0163      2.00000
      6       2.5662      2.00000
      7       2.7269      2.00000
      8       3.3294      2.00000
      9       5.3404      2.00000
     10       6.1395      2.00007
     11       7.3863     -0.00012
     12       8.2901     -0.00000
     13      10.5551     -0.00000
     14      11.2539     -0.00000
     15      11.4113     -0.00000
     16      11.8756     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5775      2.00000
      2      -2.5775      2.00000
      3      -1.9482      2.00000
      4      -1.9482      2.00000
      5       2.0383      2.00000
      6       2.0383      2.00000
      7       2.6380      2.00000
      8       2.6380      2.00000
      9       5.7869      2.00000
     10       5.7869      2.00000
     11       7.8785     -0.00000
     12       7.8785     -0.00000
     13      10.8497     -0.00000
     14      10.8497     -0.00000
     15      12.0327     -0.00000
     16      12.0327     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2384      2.00000
      2      -3.3639      2.00000
      3      -1.7828      2.00000
      4      -1.5565      2.00000
      5       4.0514      2.00000
      6       4.8062      2.00000
      7       5.3394      2.00000
      8       5.5984      2.00000
      9       6.3118      2.00536
     10       7.0269     -0.07022
     11       7.2170     -0.00725
     12       7.4954     -0.00000
     13       7.8127     -0.00000
     14       7.9447     -0.00000
     15       7.9521     -0.00000
     16       8.5838     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1302      2.00000
      2      -3.2594      2.00000
      3      -1.7809      2.00000
      4      -1.5246      2.00000
      5       3.5797      2.00000
      6       4.1572      2.00000
      7       4.4535      2.00000
      8       5.8731      2.00000
      9       6.0153      2.00000
     10       6.7929      0.82546
     11       6.9711     -0.04910
     12       7.4550     -0.00002
     13       8.0015     -0.00000
     14       8.2727     -0.00000
     15       9.4966     -0.00000
     16       9.7626     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8138      2.00000
      2      -2.9565      2.00000
      3      -1.8519      2.00000
      4      -1.4836      2.00000
      5       2.5610      2.00000
      6       3.2189      2.00000
      7       4.3450      2.00000
      8       4.5495      2.00000
      9       4.8141      2.00000
     10       6.7264      1.37644
     11       7.2646     -0.00274
     12       8.1315     -0.00000
     13       8.7298     -0.00000
     14      10.0013     -0.00000
     15      10.6611     -0.00000
     16      11.2338     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3183      2.00000
      2      -2.4966      2.00000
      3      -2.1618      2.00000
      4      -1.5963      2.00000
      5       2.1850      2.00000
      6       2.6070      2.00000
      7       3.3416      2.00000
      8       3.4717      2.00000
      9       5.0402      2.00000
     10       6.2522      2.00147
     11       7.6406     -0.00000
     12       8.1552     -0.00000
     13      10.0540     -0.00000
     14      11.0427     -0.00000
     15      11.4661     -0.00000
     16      11.6560     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7165      2.00000
      2      -2.7165      2.00000
      3      -1.9786      2.00000
      4      -1.9786      2.00000
      5       2.5009      2.00000
      6       2.5009      2.00000
      7       2.7418      2.00000
      8       2.7418      2.00000
      9       5.6331      2.00000
     10       5.6331      2.00000
     11       7.9834     -0.00000
     12       7.9834     -0.00000
     13      11.0310     -0.00000
     14      11.0310     -0.00000
     15      11.5187     -0.00000
     16      11.5187     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6254      2.00000
      2      -3.7716      2.00000
      3      -0.9163      2.00000
      4      -0.8191      2.00000
      5       3.7837      2.00000
      6       4.3380      2.00000
      7       4.6049      2.00000
      8       5.1121      2.00000
      9       5.6596      2.00000
     10       6.7687      1.02927
     11       7.7683     -0.00000
     12       8.1734     -0.00000
     13       8.7580     -0.00000
     14       8.8252     -0.00000
     15       9.0022     -0.00000
     16       9.1668     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5122      2.00000
      2      -3.6611      2.00000
      3      -1.0295      2.00000
      4      -0.8520      2.00000
      5       3.3493      2.00000
      6       3.9225      2.00000
      7       4.0320      2.00000
      8       5.6350      2.00000
      9       6.4669      2.05292
     10       6.9005      0.12428
     11       7.4363     -0.00003
     12       7.6300     -0.00000
     13       7.7664     -0.00000
     14       8.4614     -0.00000
     15      10.0723     -0.00000
     16      10.3824     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1769      2.00000
      2      -3.3356      2.00000
      3      -1.4365      2.00000
      4      -1.0352      2.00000
      5       2.7859      2.00000
      6       3.1560      2.00000
      7       4.2258      2.00000
      8       5.4845      2.00000
      9       5.6242      2.00000
     10       6.9020      0.11835
     11       7.0573     -0.06157
     12       7.6434     -0.00000
     13       8.3960     -0.00000
     14       8.8104     -0.00000
     15      10.9173     -0.00000
     16      11.2628     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6355      2.00000
      2      -2.8182      2.00000
      3      -2.1344      2.00000
      4      -1.5014      2.00000
      5       2.8700      2.00000
      6       2.9617      2.00000
      7       4.2752      2.00000
      8       4.3804      2.00000
      9       4.9064      2.00000
     10       6.2829      2.00294
     11       7.4193     -0.00005
     12       8.2032     -0.00000
     13       8.5990     -0.00000
     14       9.9991     -0.00000
     15      10.3916     -0.00000
     16      11.5852     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9261      2.00000
      2      -2.9261      2.00000
      3      -2.1640      2.00000
      4      -2.1640      2.00000
      5       3.3756      2.00000
      6       3.3756      2.00000
      7       3.5069      2.00000
      8       3.5069      2.00000
      9       5.5108      2.00000
     10       5.5108      2.00000
     11       7.9029     -0.00000
     12       7.9029     -0.00000
     13       9.4725     -0.00000
     14       9.4725     -0.00000
     15      11.0212     -0.00000
     16      11.0212     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8610      2.00000
      2      -4.1056      2.00000
      3      -0.1746      2.00000
      4       0.0446      2.00000
      5       3.7010      2.00000
      6       4.0336      2.00000
      7       4.0478      2.00000
      8       4.7208      2.00000
      9       4.9204      2.00000
     10       6.3219      2.00654
     11       8.0181     -0.00000
     12       8.7737     -0.00000
     13       9.3506     -0.00000
     14       9.5515     -0.00000
     15       9.9313     -0.00000
     16      10.1441     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7452      2.00000
      2      -3.9911      2.00000
      3      -0.4676      2.00000
      4      -0.1377      2.00000
      5       3.5377      2.00000
      6       3.7862      2.00000
      7       4.0159      2.00000
      8       4.7221      2.00000
      9       5.8416      2.00000
     10       6.4532      2.04659
     11       7.7742     -0.00000
     12       8.4709     -0.00000
     13       8.6603     -0.00000
     14       9.2440     -0.00000
     15       9.9165     -0.00000
     16      10.5718     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4008      2.00000
      2      -3.6513      2.00000
      3      -1.2296      2.00000
      4      -0.6961      2.00000
      5       3.5197      2.00000
      6       3.5792      2.00000
      7       4.2373      2.00000
      8       5.3498      2.00000
      9       6.2009      2.00041
     10       6.8001      0.76634
     11       7.2658     -0.00267
     12       7.5542     -0.00000
     13       7.7458     -0.00000
     14       8.8923     -0.00000
     15       9.7779     -0.00000
     16      11.0480     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8379      2.00000
      2      -3.0990      2.00000
      3      -2.1735      2.00000
      4      -1.5138      2.00000
      5       3.7702      2.00000
      6       4.0017      2.00000
      7       4.7445      2.00000
      8       5.3865      2.00000
      9       5.5176      2.00000
     10       6.3651      2.01423
     11       6.9151      0.07029
     12       7.3833     -0.00014
     13       8.2431     -0.00000
     14       8.4720     -0.00000
     15       8.7855     -0.00000
     16      10.3365     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0792      2.00000
      2      -3.0792      2.00000
      3      -2.3636      2.00000
      4      -2.3636      2.00000
      5       4.4021      2.00000
      6       4.4021      2.00000
      7       4.7468      2.00000
      8       4.7468      2.00000
      9       5.5565      2.00000
     10       5.5565      2.00000
     11       7.4664     -0.00001
     12       7.4664     -0.00001
     13       8.0379     -0.00000
     14       8.0379     -0.00000
     15       9.3202     -0.00000
     16       9.3202     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.712 -67.207   0.030   0.005  -0.000   0.048   0.008  -0.000
-67.207 116.161  -0.049  -0.008   0.000  -0.079  -0.013   0.000
  0.030  -0.049   9.175  -0.000  -0.000  14.611  -0.000  -0.000
  0.005  -0.008  -0.000   9.176   0.000  -0.000  14.613   0.000
 -0.000   0.000  -0.000   0.000   9.175  -0.000   0.000  14.612
  0.048  -0.079  14.611  -0.000  -0.000  23.277  -0.000  -0.000
  0.008  -0.013  -0.000  14.613   0.000  -0.000  23.280   0.000
 -0.000   0.000  -0.000   0.000  14.612  -0.000   0.000  23.279
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
 -0.000   0.000   0.001   0.004  -0.000   0.001   0.007  -0.000
  0.001  -0.002  -0.002   0.001   0.000  -0.004   0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.001  -0.001  -0.004   0.000  -0.000  -0.007   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.970   0.006  -0.100  -0.022  -0.000   0.018   0.005   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.006   0.006   0.045   0.008  -0.000  -0.011  -0.002   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.100   0.045   2.640  -0.007   0.000  -0.657   0.005  -0.000   0.000   0.016  -0.046   0.000  -0.009
 -0.022   0.008  -0.007   2.474  -0.000   0.005  -0.612   0.000   0.000   0.033   0.005   0.000  -0.001
  0.000   0.000  -0.000  -0.000   2.667  -0.000   0.000  -0.682   0.108   0.000   0.000   0.012  -0.000
  0.018  -0.011  -0.657   0.005   0.000   0.194  -0.002   0.000  -0.000  -0.004   0.012   0.000   0.002
  0.005  -0.002   0.005  -0.612   0.000  -0.002   0.180   0.000   0.000  -0.008  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.682  -0.000   0.000   0.204  -0.027   0.000   0.000  -0.003   0.000
  0.000   0.000   0.000   0.000   0.108   0.000  -0.000  -0.027   0.020  -0.000   0.000  -0.001   0.000
 -0.001   0.000   0.016   0.033   0.000  -0.004  -0.008   0.000   0.000   0.006   0.001   0.000   0.000
 -0.004   0.000  -0.046   0.005   0.000   0.012  -0.001   0.000  -0.000   0.001   0.020   0.000  -0.000
  0.000   0.000   0.000   0.000   0.012   0.000  -0.000  -0.003  -0.001   0.000   0.000   0.005  -0.000
  0.002   0.000  -0.009  -0.001  -0.000   0.002   0.001   0.000  -0.000   0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0346
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.74535    -7.74535    -7.74535
  Ewald    -211.53594  -223.00758  -216.01235    -0.00000    -3.77341    -0.00000
  Hartree     8.77422     4.96353     9.22713    -0.00000    -0.78140    -0.00000
  E(xc)     -80.02758   -80.03297   -79.70153     0.00000    -0.08714    -0.00000
  Local    -105.36673   -91.37707  -101.78303     0.00000     3.89911     0.00000
  n-local   331.76209   331.80679   329.32878    -0.16337     0.42192    -0.88683
  augment   -68.68006   -68.88077   -68.45718    -0.00000    -0.17511     0.00000
  Kinetic   132.63948   134.29248   135.37574     0.96240     0.66345    -0.06929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17987     0.01906     0.23221     0.00000     0.16743     0.00000
  in kB      -2.34067     0.24808     3.02177     0.00000     2.17882     0.00000
  external pressure =        0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      123.12
      direct lattice vectors                 reciprocal lattice vectors
     4.348161549  0.000000000  0.000000000     0.229982255  0.000000000  0.000000000
     0.000000000  4.459922439 -0.760072754     0.000000000  0.222848054 -0.008045236
     0.000000000  0.227801773  6.309967981     0.000000000  0.026843359  0.157510314

  length of vectors
     4.348161549  4.524225763  6.314078679     0.229982255  0.222993231  0.159781303


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.241E-13 0.779E+01 -.101E+00   -.178E-15 -.119E+02 -.634E+00   0.000E+00 0.410E+01 0.773E+00   -.165E-14 0.272E-04 0.581E-03
   -.182E-13 -.719E+01 -.147E+01   -.104E-14 0.104E+02 0.149E+01   0.000E+00 -.328E+01 -.145E+00   0.157E-14 0.295E-04 0.226E-03
   -.291E-13 0.719E+01 0.147E+01   0.300E-14 -.104E+02 -.149E+01   0.000E+00 0.328E+01 0.145E+00   -.185E-14 -.295E-04 -.226E-03
   -.153E-13 -.779E+01 0.101E+00   -.153E-14 0.119E+02 0.634E+00   0.000E+00 -.410E+01 -.773E+00   0.131E-14 -.272E-04 -.581E-03
 -----------------------------------------------------------------------------------------------
   -.867E-13 0.401E-06 0.165E-04   0.243E-15 0.000E+00 0.000E+00   0.000E+00 0.888E-15 0.000E+00   -.627E-15 0.237E-09 0.104E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.26112      3.47390      3.97988         0.000000     -0.030467      0.039072
      1.08704      1.00830      4.75988         0.000000     -0.013665     -0.121522
      3.26112      3.67943      0.79001         0.000000      0.013665      0.121522
      1.08704      1.21382      1.57002         0.000000      0.030467     -0.039072
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.24081153 eV

  energy  without entropy=      -16.24016897  energy(sigma->0) =      -16.24059735
 
 d Force = 0.5336608E-02[ 0.441E-02, 0.626E-02]  d Energy = 0.8235941E-02-0.290E-02
 d Force =-0.4314893E+00[-0.442E+00,-0.421E+00]  d Ewald  =-0.1337084E+01 0.906E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.6765: real time    4.7546


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0082
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.8699: real time    0.8740
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8848: real time    0.8943

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7882525E-02  (-0.1467978E+00)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.2022697 magnetization 

 Broyden mixing:
  rms(total) = 0.37178E-01    rms(broyden)= 0.37175E-01
  rms(prec ) = 0.64941E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68489860
  Ewald energy   TEWEN  =      -647.82509769
  -Hartree energ DENC   =       -23.54745011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70521757
  PAW double counting   =      1128.19920866     -912.56735936
  entropy T*S    EENTRO =        -0.00204489
  eigenvalues    EBANDS =        31.08138290
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24869309 eV

  energy without entropy =      -16.24664820  energy(sigma->0) =      -16.24801146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0026: real time    0.0133
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0262: real time    1.0274
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0404: real time    1.0524

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) :-0.2588235E-02  (-0.5741436E-02)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.2062295 magnetization 

 Broyden mixing:
  rms(total) = 0.21475E-01    rms(broyden)= 0.21475E-01
  rms(prec ) = 0.40887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0180
  1.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68489860
  Ewald energy   TEWEN  =      -647.82509769
  -Hartree energ DENC   =       -23.74099445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.71745640
  PAW double counting   =      1137.96706986     -922.33967502
  entropy T*S    EENTRO =        -0.00213316
  eigenvalues    EBANDS =        31.28912057
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25128132 eV

  energy without entropy =      -16.24914817  energy(sigma->0) =      -16.25057027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9303: real time    0.9311
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9552

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.1677247E-02  (-0.2372131E-03)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.2020695 magnetization 

 Broyden mixing:
  rms(total) = 0.81821E-02    rms(broyden)= 0.81820E-02
  rms(prec ) = 0.15555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6102
  0.9705  2.2498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68489860
  Ewald energy   TEWEN  =      -647.82509769
  -Hartree energ DENC   =       -23.93077431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73363101
  PAW double counting   =      1132.28041279     -916.65805686
  entropy T*S    EENTRO =        -0.00225994
  eigenvalues    EBANDS =        31.50191799
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24960408 eV

  energy without entropy =      -16.24734414  energy(sigma->0) =      -16.24885076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9964: real time    1.0046
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0105: real time    1.0279

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) : 0.2293911E-03  (-0.6535829E-04)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1995053 magnetization 

 Broyden mixing:
  rms(total) = 0.33887E-02    rms(broyden)= 0.33887E-02
  rms(prec ) = 0.38997E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
  1.1073  2.5540  1.6727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68489860
  Ewald energy   TEWEN  =      -647.82509769
  -Hartree energ DENC   =       -24.04312800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74327373
  PAW double counting   =      1130.11225834     -914.48963411
  entropy T*S    EENTRO =        -0.00232912
  eigenvalues    EBANDS =        31.62394467
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24937468 eV

  energy without entropy =      -16.24704556  energy(sigma->0) =      -16.24859831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0126: real time    0.0130
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8603: real time    0.8621
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8756: real time    0.8777

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.4457128E-05  (-0.3530373E-05)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1995053 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.68489860
  Ewald energy   TEWEN  =      -647.82509769
  -Hartree energ DENC   =       -24.04841108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74374932
  PAW double counting   =      1132.99314609     -917.36701677
  entropy T*S    EENTRO =        -0.00232501
  eigenvalues    EBANDS =        31.62618969
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24937914 eV

  energy without entropy =      -16.24705413  energy(sigma->0) =      -16.24860414


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.1851       2 -86.2450       3 -86.2450       4 -86.1851
 
 
 
 E-fermi :   6.6821     XC(G=0):  -9.4406     alpha+bet :-11.5400


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5254      2.00000
      2      -3.3487      2.00000
      3      -0.4828      2.00000
      4       0.9704      2.00000
      5       2.1341      2.00000
      6       3.4093      2.00000
      7       3.4533      2.00000
      8       4.6742      2.00000
      9       5.1801      2.00000
     10       5.8062      2.00000
     11       8.3913     -0.00000
     12       9.6283     -0.00000
     13       9.7148     -0.00000
     14      10.0660     -0.00000
     15      10.8664     -0.00000
     16      10.8899     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4082      2.00000
      2      -3.2310      2.00000
      3      -0.8692      2.00000
      4       0.9227      2.00000
      5       1.8904      2.00000
      6       3.5452      2.00000
      7       3.5753      2.00000
      8       4.7131      2.00000
      9       5.3826      2.00000
     10       5.6699      2.00000
     11       8.6614     -0.00000
     12       9.3575     -0.00000
     13       9.7204     -0.00000
     14      10.0047     -0.00000
     15      10.2514     -0.00000
     16      10.7238     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0590      2.00000
      2      -2.8802      2.00000
      3      -1.7577      2.00000
      4       0.3681      2.00000
      5       1.8476      2.00000
      6       3.8914      2.00000
      7       3.9880      2.00000
      8       4.4787      2.00000
      9       5.6451      2.00000
     10       5.8033      2.00000
     11       8.1284     -0.00000
     12       8.1465     -0.00000
     13       9.8545     -0.00000
     14       9.9298     -0.00000
     15      10.0566     -0.00000
     16      10.8997     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4867      2.00000
      2      -2.7712      2.00000
      3      -2.3050      2.00000
      4      -0.5905      2.00000
      5       2.2956      2.00000
      6       3.7677      2.00000
      7       4.4598      2.00000
      8       4.5489      2.00000
      9       6.0059      2.00002
     10       6.1992      2.00336
     11       7.0752     -0.01784
     12       7.0828     -0.01581
     13       8.9583     -0.00000
     14       9.0406     -0.00000
     15      10.4506     -0.00000
     16      11.2546     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7105      2.00000
      2      -3.7105      2.00000
      3      -1.5259      2.00000
      4      -1.5259      2.00000
      5       2.9764      2.00000
      6       2.9764      2.00000
      7       4.9251      2.00000
      8       4.9251      2.00000
      9       6.0724      2.00014
     10       6.0724      2.00014
     11       6.7786      0.27936
     12       6.7786      0.27936
     13       8.5169     -0.00000
     14       8.5169     -0.00000
     15      10.9384     -0.00000
     16      10.9384     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4290      2.00000
      2      -3.2628      2.00000
      3      -0.8703      2.00000
      4       0.9492      2.00000
      5       1.8302      2.00000
      6       3.5264      2.00000
      7       3.7128      2.00000
      8       4.9234      2.00000
      9       5.2876      2.00000
     10       5.7883      2.00000
     11       8.4794     -0.00000
     12       9.3863     -0.00000
     13       9.6154     -0.00000
     14       9.8075     -0.00000
     15      10.5029     -0.00000
     16      10.6884     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3127      2.00000
      2      -3.1458      2.00000
      3      -1.1251      2.00000
      4       0.8444      2.00000
      5       1.7848      2.00000
      6       2.9682      2.00000
      7       4.4492      2.00000
      8       4.5060      2.00000
      9       5.2736      2.00000
     10       6.2493      2.00909
     11       7.8724     -0.00000
     12       9.4370     -0.00000
     13       9.5944     -0.00000
     14       9.8012     -0.00000
     15      10.2026     -0.00000
     16      10.8984     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9669      2.00000
      2      -2.7974      2.00000
      3      -1.8284      2.00000
      4       0.3097      2.00000
      5       1.9246      2.00000
      6       2.8195      2.00000
      7       4.1951      2.00000
      8       4.9202      2.00000
      9       5.1879      2.00000
     10       6.5047      2.01819
     11       7.0275     -0.03479
     12       8.8350     -0.00000
     13       9.6355     -0.00000
     14       9.9005     -0.00000
     15      10.2368     -0.00000
     16      11.1963     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4023      2.00000
      2      -2.7452      2.00000
      3      -2.2284      2.00000
      4      -0.5666      2.00000
      5       2.3754      2.00000
      6       3.1756      2.00000
      7       3.7412      2.00000
      8       4.8164      2.00000
      9       5.0268      2.00000
     10       6.2923      2.01880
     11       6.9408     -0.06959
     12       8.6667     -0.00000
     13       8.7839     -0.00000
     14      10.0788     -0.00000
     15      10.3859     -0.00000
     16      10.9012     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6435      2.00000
      2      -3.6435      2.00000
      3      -1.4643      2.00000
      4      -1.4643      2.00000
      5       3.0256      2.00000
      6       3.0256      2.00000
      7       3.8975      2.00000
      8       3.8975      2.00000
      9       5.6569      2.00000
     10       5.6569      2.00000
     11       7.6306     -0.00000
     12       7.6306     -0.00000
     13       9.4765     -0.00000
     14       9.4765     -0.00000
     15      10.6897     -0.00000
     16      10.6897     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1512      2.00000
      2      -3.0213      2.00000
      3      -1.6918      2.00000
      4       0.4760      2.00000
      5       1.7390      2.00000
      6       3.8638      2.00000
      7       4.3437      2.00000
      8       4.6303      2.00000
      9       5.5896      2.00000
     10       6.3606      2.04543
     11       8.0335     -0.00000
     12       8.1940     -0.00000
     13       9.5501     -0.00000
     14       9.8375     -0.00000
     15       9.9037     -0.00000
     16      10.8822     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0380      2.00000
      2      -2.9064      2.00000
      3      -1.7692      2.00000
      4       0.4021      2.00000
      5       1.8420      2.00000
      6       2.8614      2.00000
      7       4.3262      2.00000
      8       4.9436      2.00000
      9       5.4326      2.00000
     10       6.6419      1.33243
     11       7.1714     -0.00293
     12       8.7442     -0.00000
     13       9.5501     -0.00000
     14       9.7357     -0.00000
     15      10.1534     -0.00000
     16      11.2379     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7030      2.00000
      2      -2.5668      2.00000
      3      -2.0856      2.00000
      4       0.0901      2.00000
      5       2.1269      2.00000
      6       2.1770      2.00000
      7       3.7226      2.00000
      8       4.5627      2.00000
      9       4.8424      2.00000
     10       6.5632      1.83526
     11       7.2483     -0.00047
     12       9.0818     -0.00000
     13       9.4341     -0.00000
     14      10.2146     -0.00000
     15      10.6864     -0.00000
     16      11.8442     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1644      2.00000
      2      -2.7097      2.00000
      3      -2.0156      2.00000
      4      -0.5325      2.00000
      5       2.1221      2.00000
      6       2.6076      2.00000
      7       3.5013      2.00000
      8       3.6550      2.00000
      9       4.2528      2.00000
     10       5.4921      2.00000
     11       8.3534     -0.00000
     12       9.2843     -0.00000
     13      10.0061     -0.00000
     14      10.3639     -0.00000
     15      10.5280     -0.00000
     16      11.3251     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4661      2.00000
      2      -3.4661      2.00000
      3      -1.3033      2.00000
      4      -1.3033      2.00000
      5       2.6615      2.00000
      6       2.6615      2.00000
      7       3.1620      2.00000
      8       3.1620      2.00000
      9       4.5928      2.00000
     10       4.5928      2.00000
     11       9.4040     -0.00000
     12       9.4040     -0.00000
     13       9.7093     -0.00000
     14       9.7093     -0.00000
     15      11.1636     -0.00000
     16      11.1636     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7500      2.00000
      2      -2.7509      2.00000
      3      -2.4520      2.00000
      4      -0.2500      2.00000
      5       2.1001      2.00000
      6       3.9573      2.00000
      7       4.3509      2.00000
      8       5.1121      2.00000
      9       5.9854      2.00001
     10       7.0380     -0.03045
     11       7.1322     -0.00657
     12       7.2484     -0.00046
     13       8.9712     -0.00000
     14       9.0134     -0.00000
     15       9.9025     -0.00000
     16      11.4480     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6421      2.00000
      2      -2.6608      2.00000
      3      -2.4159      2.00000
      4      -0.2364      2.00000
      5       2.1882      2.00000
      6       3.1500      2.00000
      7       3.9259      2.00000
      8       4.9876      2.00000
      9       5.3124      2.00000
     10       6.6716      1.08884
     11       7.1460     -0.00500
     12       8.7028     -0.00000
     13       8.9295     -0.00000
     14       9.7152     -0.00000
     15      10.2653     -0.00000
     16      11.2162     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3272      2.00000
      2      -2.5547      2.00000
      3      -2.2203      2.00000
      4      -0.2772      2.00000
      5       2.0412      2.00000
      6       2.4420      2.00000
      7       3.5940      2.00000
      8       3.8566      2.00000
      9       4.2314      2.00000
     10       5.7627      2.00000
     11       8.4431     -0.00000
     12       9.1653     -0.00000
     13      10.0940     -0.00000
     14      10.3863     -0.00000
     15      10.5992     -0.00000
     16      11.2682     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8385      2.00000
      2      -2.7634      2.00000
      3      -1.7372      2.00000
      4      -0.5637      2.00000
      5       1.5727      2.00000
      6       2.6143      2.00000
      7       2.8093      2.00000
      8       3.3054      2.00000
      9       3.9616      2.00000
     10       4.5945      2.00000
     11       8.8021     -0.00000
     12       9.5699     -0.00000
     13       9.9855     -0.00000
     14      11.0240     -0.00000
     15      11.6066     -0.00000
     16      11.7571     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.2590      2.00000
      2      -3.2590      2.00000
      3      -1.1210      2.00000
      4      -1.1210      2.00000
      5       1.8172      2.00000
      6       1.8172      2.00000
      7       3.2021      2.00000
      8       3.2021      2.00000
      9       3.9030      2.00000
     10       3.9030      2.00000
     11       8.9636     -0.00000
     12       8.9636     -0.00000
     13      11.1092     -0.00000
     14      11.1092     -0.00000
     15      11.5248     -0.00000
     16      11.5248     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4885      2.00000
      2      -2.9907      2.00000
      3      -2.4275      2.00000
      4      -0.6028      2.00000
      5       2.3915      2.00000
      6       3.5494      2.00000
      7       4.6687      2.00000
      8       5.7997      2.00000
      9       6.1522      2.00116
     10       6.2606      2.01112
     11       6.6851      0.97431
     12       8.1125     -0.00000
     13       8.1267     -0.00000
     14       8.5917     -0.00000
     15       9.9528     -0.00000
     16      11.7008     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3848      2.00000
      2      -2.9365      2.00000
      3      -2.3303      2.00000
      4      -0.5614      2.00000
      5       2.4585      2.00000
      6       3.4344      2.00000
      7       3.5928      2.00000
      8       4.6999      2.00000
      9       5.3186      2.00000
     10       6.7338      0.57841
     11       7.2936     -0.00013
     12       8.2013     -0.00000
     13       9.3468     -0.00000
     14       9.6123     -0.00000
     15      10.1571     -0.00000
     16      11.3184     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0862      2.00000
      2      -2.8322      2.00000
      3      -2.0422      2.00000
      4      -0.5008      2.00000
      5       2.1694      2.00000
      6       2.6186      2.00000
      7       3.2962      2.00000
      8       3.6498      2.00000
      9       4.1421      2.00000
     10       5.3198      2.00000
     11       9.2271     -0.00000
     12       9.3127     -0.00000
     13       9.9333     -0.00000
     14      10.0775     -0.00000
     15      10.6973     -0.00000
     16      11.4301     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6397      2.00000
      2      -2.8554      2.00000
      3      -1.5832      2.00000
      4      -0.6164      2.00000
      5       1.4669      2.00000
      6       2.1805      2.00000
      7       2.7943      2.00000
      8       3.5809      2.00000
      9       3.6419      2.00000
     10       4.2274      2.00000
     11       8.7123     -0.00000
     12       9.2097     -0.00000
     13      10.9863     -0.00000
     14      11.2226     -0.00000
     15      11.3362     -0.00000
     16      11.9273     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1612      2.00000
      2      -3.1612      2.00000
      3      -1.0383      2.00000
      4      -1.0383      2.00000
      5       1.5087      2.00000
      6       1.5087      2.00000
      7       3.1183      2.00000
      8       3.1183      2.00000
      9       3.7593      2.00000
     10       3.7593      2.00000
     11       8.6890     -0.00000
     12       8.6890     -0.00000
     13      11.4641     -0.00000
     14      11.4641     -0.00000
     15      12.0374     -0.00000
     16      12.0374     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3906      2.00000
      2      -3.7030      2.00000
      3      -0.3557      2.00000
      4       1.1016      2.00000
      5       2.2779      2.00000
      6       3.4949      2.00000
      7       3.5351      2.00000
      8       4.7453      2.00000
      9       4.9413      2.00000
     10       6.2552      2.01011
     11       8.0823     -0.00000
     12       8.4948     -0.00000
     13       9.7431     -0.00000
     14      10.1637     -0.00000
     15      10.9378     -0.00000
     16      10.9689     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2734      2.00000
      2      -3.5855      2.00000
      3      -0.7395      2.00000
      4       0.8338      2.00000
      5       2.2517      2.00000
      6       3.5527      2.00000
      7       3.7618      2.00000
      8       4.7601      2.00000
      9       5.2431      2.00000
     10       6.0375      2.00005
     11       8.1942     -0.00000
     12       8.7657     -0.00000
     13       9.4820     -0.00000
     14       9.8774     -0.00000
     15      10.3903     -0.00000
     16      10.7178     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9243      2.00000
      2      -3.2355      2.00000
      3      -1.6249      2.00000
      4       0.0426      2.00000
      5       2.4537      2.00000
      6       3.8800      2.00000
      7       4.2047      2.00000
      8       4.9384      2.00000
      9       5.5389      2.00000
     10       5.7466      2.00000
     11       8.0877     -0.00000
     12       8.3389     -0.00000
     13       8.6162     -0.00000
     14       9.3139     -0.00000
     15      10.0900     -0.00000
     16      10.7257     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3520      2.00000
      2      -2.6630      2.00000
      3      -2.6357      2.00000
      4      -0.9478      2.00000
      5       2.9433      2.00000
      6       4.3142      2.00000
      7       4.5390      2.00000
      8       4.8146      2.00000
      9       5.6750      2.00000
     10       6.1972      2.00322
     11       7.0217     -0.03726
     12       7.3317     -0.00004
     13       8.4108     -0.00000
     14       9.0159     -0.00000
     15       9.1023     -0.00000
     16      10.3340     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5759      2.00000
      2      -3.5759      2.00000
      3      -1.8842      2.00000
      4      -1.8842      2.00000
      5       3.6292      2.00000
      6       3.6292      2.00000
      7       5.0139      2.00000
      8       5.0139      2.00000
      9       6.0591      2.00010
     10       6.0591      2.00010
     11       6.7287      0.61739
     12       6.7287      0.61738
     13       8.2770     -0.00000
     14       8.2770     -0.00000
     15       9.6834     -0.00000
     16       9.6834     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2723      2.00000
      2      -3.6643      2.00000
      3      -0.8182      2.00000
      4       1.0546      2.00000
      5       2.2838      2.00000
      6       3.6764      2.00000
      7       3.8490      2.00000
      8       4.8646      2.00000
      9       5.0068      2.00000
     10       5.9318      2.00000
     11       7.9832     -0.00000
     12       8.5678     -0.00000
     13       9.3758     -0.00000
     14       9.9059     -0.00000
     15      10.5837     -0.00000
     16      10.8553     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1562      2.00000
      2      -3.5470      2.00000
      3      -1.0502      2.00000
      4       0.7763      2.00000
      5       2.3531      2.00000
      6       3.0288      2.00000
      7       4.4686      2.00000
      8       4.6998      2.00000
      9       5.4338      2.00000
     10       6.0077      2.00002
     11       7.8583     -0.00000
     12       8.0895     -0.00000
     13       9.5795     -0.00000
     14       9.7469     -0.00000
     15      10.4047     -0.00000
     16      10.9985     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8112      2.00000
      2      -3.1978      2.00000
      3      -1.7135      2.00000
      4       0.0211      2.00000
      5       2.6262      2.00000
      6       2.8175      2.00000
      7       4.5005      2.00000
      8       5.1037      2.00000
      9       5.4484      2.00000
     10       6.3071      2.02345
     11       6.9292     -0.07088
     12       8.3802     -0.00000
     13       8.7948     -0.00000
     14       9.8677     -0.00000
     15      10.0073     -0.00000
     16      11.0884     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2486      2.00000
      2      -2.6265      2.00000
      3      -2.6062      2.00000
      4      -0.9346      2.00000
      5       3.1104      2.00000
      6       3.1414      2.00000
      7       4.4764      2.00000
      8       4.8035      2.00000
      9       5.0184      2.00000
     10       6.3600      2.04517
     11       7.1188     -0.00846
     12       8.2941     -0.00000
     13       8.8222     -0.00000
     14       9.0864     -0.00000
     15       9.5483     -0.00000
     16      10.3137     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4943      2.00000
      2      -3.4943      2.00000
      3      -1.8553      2.00000
      4      -1.8553      2.00000
      5       3.7056      2.00000
      6       3.7056      2.00000
      7       3.9210      2.00000
      8       3.9210      2.00000
      9       5.7118      2.00000
     10       5.7118      2.00000
     11       7.9293     -0.00000
     12       7.9293     -0.00000
     13       8.8253     -0.00000
     14       8.8253     -0.00000
     15       9.5908     -0.00000
     16       9.5908     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9761      2.00000
      2      -3.4538      2.00000
      3      -1.6572      2.00000
      4       0.3851      2.00000
      5       2.5155      2.00000
      6       4.0342      2.00000
      7       4.4549      2.00000
      8       4.9111      2.00000
      9       5.2784      2.00000
     10       6.0035      2.00002
     11       8.0356     -0.00000
     12       8.0558     -0.00000
     13       8.1871     -0.00000
     14       9.8135     -0.00000
     15       9.9559     -0.00000
     16      11.0970     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8633      2.00000
      2      -3.3383      2.00000
      3      -1.7204      2.00000
      4       0.2670      2.00000
      5       2.6173      2.00000
      6       2.9863      2.00000
      7       4.2947      2.00000
      8       4.9987      2.00000
      9       5.6515      2.00000
     10       6.5972      1.65161
     11       6.9042     -0.06625
     12       8.1351     -0.00000
     13       8.7123     -0.00000
     14       9.6254     -0.00000
     15      10.4758     -0.00000
     16      11.2359     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5302      2.00000
      2      -2.9961      2.00000
      3      -1.9964      2.00000
      4      -0.1627      2.00000
      5       2.2219      2.00000
      6       2.9217      2.00000
      7       3.7697      2.00000
      8       4.7883      2.00000
      9       4.9050      2.00000
     10       6.5892      1.70028
     11       7.4687     -0.00000
     12       8.3698     -0.00000
     13       8.7114     -0.00000
     14       9.8259     -0.00000
     15      10.7701     -0.00000
     16      11.2630     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9961      2.00000
      2      -2.5780      2.00000
      3      -2.4383      2.00000
      4      -0.8929      2.00000
      5       2.1413      2.00000
      6       3.3596      2.00000
      7       3.6491      2.00000
      8       3.8756      2.00000
      9       4.5125      2.00000
     10       5.4980      2.00000
     11       8.6120     -0.00000
     12       8.8305     -0.00000
     13       9.4907     -0.00000
     14       9.5260     -0.00000
     15      10.4153     -0.00000
     16      10.8652     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -3.3083      2.00000
      3      -1.7117      2.00000
      4      -1.7117      2.00000
      5       2.6597      2.00000
      6       2.6597      2.00000
      7       3.9587      2.00000
      8       3.9587      2.00000
      9       4.5377      2.00000
     10       4.5377      2.00000
     11       9.2448     -0.00000
     12       9.2448     -0.00000
     13       9.6547     -0.00000
     14       9.6547     -0.00000
     15      10.2282     -0.00000
     16      10.2282     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5714      2.00000
      2      -3.1293      2.00000
      3      -2.4417      2.00000
      4      -0.4410      2.00000
      5       2.9189      2.00000
      6       4.2736      2.00000
      7       4.5251      2.00000
      8       5.3538      2.00000
      9       5.6838      2.00000
     10       6.7058      0.80146
     11       7.0621     -0.02179
     12       7.1605     -0.00370
     13       8.2757     -0.00000
     14       8.9348     -0.00000
     15       9.0977     -0.00000
     16      11.2635     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4642      2.00000
      2      -3.0185      2.00000
      3      -2.4199      2.00000
      4      -0.4435      2.00000
      5       2.9803      2.00000
      6       3.3137      2.00000
      7       4.2833      2.00000
      8       4.7158      2.00000
      9       5.3281      2.00000
     10       6.8546     -0.00874
     11       7.0695     -0.01949
     12       8.1627     -0.00000
     13       8.5250     -0.00000
     14       8.8883     -0.00000
     15      10.3936     -0.00000
     16      11.1394     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1520      2.00000
      2      -2.7006      2.00000
      3      -2.4128      2.00000
      4      -0.5374      2.00000
      5       2.1602      2.00000
      6       3.1091      2.00000
      7       3.7503      2.00000
      8       3.8494      2.00000
      9       4.4580      2.00000
     10       5.6909      2.00000
     11       8.5188     -0.00000
     12       8.7355     -0.00000
     13       9.5825     -0.00000
     14      10.0768     -0.00000
     15      10.5899     -0.00000
     16      10.9153     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6699      2.00000
      2      -2.6449      2.00000
      3      -2.1505      2.00000
      4      -0.9031      2.00000
      5       1.6443      2.00000
      6       2.6396      2.00000
      7       3.1411      2.00000
      8       3.8049      2.00000
      9       4.3701      2.00000
     10       4.4780      2.00000
     11       8.8255     -0.00000
     12       9.4207     -0.00000
     13       9.8589     -0.00000
     14      10.2188     -0.00000
     15      10.8571     -0.00000
     16      11.6687     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1064      2.00000
      2      -3.1064      2.00000
      3      -1.5153      2.00000
      4      -1.5153      2.00000
      5       1.8588      2.00000
      6       1.8588      2.00000
      7       3.5638      2.00000
      8       3.5638      2.00000
      9       4.1420      2.00000
     10       4.1420      2.00000
     11       9.0480     -0.00000
     12       9.0480     -0.00000
     13      10.0994     -0.00000
     14      10.0994     -0.00000
     15      11.5457     -0.00000
     16      11.5457     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3636      2.00000
      2      -2.9351      2.00000
      3      -2.6629      2.00000
      4      -0.9817      2.00000
      5       2.9343      2.00000
      6       4.3139      2.00000
      7       4.7809      2.00000
      8       5.9069      2.00000
      9       5.9946      2.00001
     10       6.4055      2.06474
     11       6.7695      0.33285
     12       7.5043     -0.00000
     13       8.0889     -0.00000
     14       8.3132     -0.00000
     15       8.7153     -0.00000
     16      10.7051     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2597      2.00000
      2      -2.8549      2.00000
      3      -2.5930      2.00000
      4      -0.9420      2.00000
      5       2.9870      2.00000
      6       3.5818      2.00000
      7       4.3125      2.00000
      8       4.8129      2.00000
      9       5.1082      2.00000
     10       6.4896      2.04153
     11       7.3921     -0.00001
     12       8.3008     -0.00000
     13       8.6050     -0.00000
     14       9.0727     -0.00000
     15       9.7939     -0.00000
     16      10.6675     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9605      2.00000
      2      -2.7037      2.00000
      3      -2.3558      2.00000
      4      -0.8826      2.00000
      5       2.2652      2.00000
      6       3.1479      2.00000
      7       3.3903      2.00000
      8       3.9308      2.00000
      9       4.4310      2.00000
     10       5.0587      2.00000
     11       8.8227     -0.00000
     12       9.4131     -0.00000
     13       9.9277     -0.00000
     14       9.9877     -0.00000
     15      10.4105     -0.00000
     16      10.9731     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5123      2.00000
      2      -2.7188      2.00000
      3      -1.9139      2.00000
      4      -0.9857      2.00000
      5       1.5705      2.00000
      6       2.2889      2.00000
      7       2.9406      2.00000
      8       3.7178      2.00000
      9       3.9893      2.00000
     10       4.3814      2.00000
     11       8.9240     -0.00000
     12       9.6397     -0.00000
     13       9.9116     -0.00000
     14      10.6653     -0.00000
     15      11.2464     -0.00000
     16      11.6436     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0302      2.00000
      2      -3.0302      2.00000
      3      -1.3828      2.00000
      4      -1.3828      2.00000
      5       1.6127      2.00000
      6       1.6127      2.00000
      7       3.0968      2.00000
      8       3.0968      2.00000
      9       4.1630      2.00000
     10       4.1630      2.00000
     11       9.1048     -0.00000
     12       9.1048     -0.00000
     13      10.2702     -0.00000
     14      10.2702     -0.00000
     15      12.1118     -0.00000
     16      12.1118     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6671      2.00000
      2      -2.9167      2.00000
      3      -2.2965      2.00000
      4      -0.8079      2.00000
      5       2.5386      2.00000
      6       4.4168      2.00000
      7       4.9047      2.00000
      8       5.2182      2.00000
      9       5.8712      2.00000
     10       7.1000     -0.01184
     11       7.3119     -0.00008
     12       7.3447     -0.00003
     13       8.3419     -0.00000
     14       8.5660     -0.00000
     15       9.0277     -0.00000
     16      10.2554     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5584      2.00000
      2      -2.8082      2.00000
      3      -2.2872      2.00000
      4      -0.7823      2.00000
      5       2.6239      2.00000
      6       3.2310      2.00000
      7       4.7467      2.00000
      8       4.9867      2.00000
      9       5.5017      2.00000
     10       6.6061      1.59446
     11       6.8683     -0.03284
     12       8.5386     -0.00000
     13       9.0229     -0.00000
     14       9.0771     -0.00000
     15       9.8673     -0.00000
     16      10.3059     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2405      2.00000
      2      -2.4980      2.00000
      3      -2.3264      2.00000
      4      -0.7722      2.00000
      5       2.1246      2.00000
      6       2.9229      2.00000
      7       3.6085      2.00000
      8       4.0574      2.00000
      9       4.8359      2.00000
     10       5.3590      2.00000
     11       8.3867     -0.00000
     12       9.1486     -0.00000
     13       9.8015     -0.00000
     14      10.2619     -0.00000
     15      10.3720     -0.00000
     16      10.9529     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7444      2.00000
      2      -2.6162      2.00000
      3      -1.9929      2.00000
      4      -0.9569      2.00000
      5       1.7052      2.00000
      6       2.7933      2.00000
      7       3.0320      2.00000
      8       3.3830      2.00000
      9       4.1754      2.00000
     10       4.5760      2.00000
     11       9.2166     -0.00000
     12       9.6966     -0.00000
     13       9.9699     -0.00000
     14      10.4013     -0.00000
     15      10.9273     -0.00000
     16      11.6439     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1476      2.00000
      2      -3.1476      2.00000
      3      -1.4219      2.00000
      4      -1.4219      2.00000
      5       1.9887      2.00000
      6       1.9887      2.00000
      7       3.2035      2.00000
      8       3.2035      2.00000
      9       4.0910      2.00000
     10       4.0910      2.00000
     11       9.5203     -0.00000
     12       9.5203     -0.00000
     13      10.4755     -0.00000
     14      10.4755     -0.00000
     15      11.1156     -0.00000
     16      11.1156     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0591      2.00000
      2      -3.2657      2.00000
      3      -1.4619      2.00000
      4      -0.1096      2.00000
      5       2.2241      2.00000
      6       3.9416      2.00000
      7       4.3466      2.00000
      8       5.4440      2.00000
      9       5.7396      2.00000
     10       6.2136      2.00455
     11       8.1762     -0.00000
     12       8.4468     -0.00000
     13       8.7517     -0.00000
     14       9.2512     -0.00000
     15       9.4312     -0.00000
     16      10.3766     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9453      2.00000
      2      -3.1524      2.00000
      3      -1.5543      2.00000
      4      -0.1541      2.00000
      5       2.3243      2.00000
      6       2.9593      2.00000
      7       4.4362      2.00000
      8       5.3995      2.00000
      9       5.6406      2.00000
     10       6.8582     -0.01577
     11       7.1190     -0.00843
     12       8.2155     -0.00000
     13       8.8853     -0.00000
     14       9.6826     -0.00000
     15      10.0575     -0.00000
     16      10.6174     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6084      2.00000
      2      -2.8182      2.00000
      3      -1.9137      2.00000
      4      -0.3741      2.00000
      5       2.2809      2.00000
      6       2.6620      2.00000
      7       3.5896      2.00000
      8       4.9996      2.00000
      9       5.2622      2.00000
     10       6.1622      2.00147
     11       7.1939     -0.00177
     12       9.0974     -0.00000
     13       9.1653     -0.00000
     14       9.8868     -0.00000
     15      10.7194     -0.00000
     16      10.8663     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0654      2.00000
      2      -2.5772      2.00000
      3      -2.2836      2.00000
      4      -0.8928      2.00000
      5       2.3098      2.00000
      6       3.0912      2.00000
      7       3.4559      2.00000
      8       3.8685      2.00000
      9       4.5695      2.00000
     10       5.0642      2.00000
     11       8.2499     -0.00000
     12       9.5157     -0.00000
     13       9.9014     -0.00000
     14      10.2792     -0.00000
     15      10.3405     -0.00000
     16      10.8854     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3570      2.00000
      2      -3.3570      2.00000
      3      -1.6008      2.00000
      4      -1.6008      2.00000
      5       2.8708      2.00000
      6       2.8708      2.00000
      7       3.6019      2.00000
      8       3.6019      2.00000
      9       4.2720      2.00000
     10       4.2720      2.00000
     11       9.3080     -0.00000
     12       9.3080     -0.00000
     13       9.8611     -0.00000
     14       9.8611     -0.00000
     15      10.9152     -0.00000
     16      10.9152     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3167      2.00000
      2      -3.5625      2.00000
      3      -0.6603      2.00000
      4       0.6477      2.00000
      5       2.1489      2.00000
      6       3.6273      2.00000
      7       3.7212      2.00000
      8       5.0954      2.00000
      9       5.3352      2.00000
     10       6.2223      2.00542
     11       8.2892     -0.00000
     12       8.6575     -0.00000
     13       9.5782     -0.00000
     14       9.6295     -0.00000
     15      10.3865     -0.00000
     16      10.6141     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2001      2.00000
      2      -3.4463      2.00000
      3      -0.9379      2.00000
      4       0.4809      2.00000
      5       2.2157      2.00000
      6       3.1042      2.00000
      7       4.3326      2.00000
      8       4.5157      2.00000
      9       5.9814      2.00001
     10       6.2164      2.00481
     11       8.0822     -0.00000
     12       8.5259     -0.00000
     13       9.0971     -0.00000
     14       9.5586     -0.00000
     15      10.3693     -0.00000
     16      10.9055     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8535      2.00000
      2      -3.1010      2.00000
      3      -1.6784      2.00000
      4      -0.0740      2.00000
      5       2.4507      2.00000
      6       3.0421      2.00000
      7       4.0800      2.00000
      8       5.1487      2.00000
      9       5.3952      2.00000
     10       6.6079      1.58279
     11       7.1182     -0.00855
     12       8.3550     -0.00000
     13       8.8417     -0.00000
     14       9.6133     -0.00000
     15      10.4792     -0.00000
     16      11.0822     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2870      2.00000
      2      -2.6172      2.00000
      3      -2.5376      2.00000
      4      -0.9142      2.00000
      5       2.9096      2.00000
      6       3.4432      2.00000
      7       4.1896      2.00000
      8       4.7402      2.00000
      9       5.0728      2.00000
     10       5.9827      2.00001
     11       6.8440      0.01507
     12       8.5838     -0.00000
     13       8.7559     -0.00000
     14       9.2780     -0.00000
     15      10.2889     -0.00000
     16      10.5932     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5241      2.00000
      2      -3.5241      2.00000
      3      -1.7871      2.00000
      4      -1.7871      2.00000
      5       3.5564      2.00000
      6       3.5564      2.00000
      7       4.2175      2.00000
      8       4.2175      2.00000
      9       5.1938      2.00000
     10       5.1938      2.00000
     11       7.5453     -0.00000
     12       7.5453     -0.00000
     13       9.6332     -0.00000
     14       9.6332     -0.00000
     15       9.8155     -0.00000
     16       9.8155     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9967      2.00000
      2      -4.3856      2.00000
      3       0.0148      2.00000
      4       0.6039      2.00000
      5       3.6323      2.00000
      6       3.7979      2.00000
      7       3.8930      2.00000
      8       4.3724      2.00000
      9       4.4177      2.00000
     10       5.7955      2.00000
     11       7.7350     -0.00000
     12       8.7422     -0.00000
     13       9.4366     -0.00000
     14       9.8395     -0.00000
     15      10.4180     -0.00000
     16      10.8274     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8794      2.00000
      2      -4.2683      2.00000
      3      -0.3602      2.00000
      4       0.2365      2.00000
      5       3.6674      2.00000
      6       3.7848      2.00000
      7       4.1930      2.00000
      8       4.3971      2.00000
      9       4.7517      2.00000
     10       5.9146      2.00000
     11       7.5334     -0.00000
     12       8.9696     -0.00000
     13       9.5232     -0.00000
     14       9.5921     -0.00000
     15       9.9440     -0.00000
     16      10.3250     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5302      2.00000
      2      -3.9190      2.00000
      3      -1.2358      2.00000
      4      -0.6300      2.00000
      5       3.9127      2.00000
      6       4.0734      2.00000
      7       4.6482      2.00000
      8       4.7363      2.00000
      9       5.2683      2.00000
     10       6.2525      2.00963
     11       6.9617     -0.06370
     12       8.2873     -0.00000
     13       8.6721     -0.00000
     14       8.8042     -0.00000
     15       9.2321     -0.00000
     16       9.6529     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9579      2.00000
      2      -3.3467      2.00000
      3      -2.2441      2.00000
      4      -1.6343      2.00000
      5       4.4098      2.00000
      6       4.6128      2.00000
      7       5.1190      2.00000
      8       5.3001      2.00000
      9       5.6828      2.00000
     10       6.2406      2.00773
     11       6.7819      0.26076
     12       7.2685     -0.00027
     13       7.7492     -0.00000
     14       7.8029     -0.00000
     15       8.3576     -0.00000
     16       8.5462     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.1821      2.00000
      2      -3.1821      2.00000
      3      -2.5707      2.00000
      4      -2.5707      2.00000
      5       5.0134      2.00000
      6       5.0134      2.00000
      7       5.3013      2.00000
      8       5.3013      2.00000
      9       5.8937      2.00000
     10       5.8937      2.00000
     11       6.9864     -0.05336
     12       6.9864     -0.05336
     13       7.4978     -0.00000
     14       7.4978     -0.00000
     15       7.7453     -0.00000
     16       7.7453     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8589      2.00000
      2      -4.3489      2.00000
      3      -0.5096      2.00000
      4       0.4551      2.00000
      5       3.7228      2.00000
      6       4.0539      2.00000
      7       4.2193      2.00000
      8       4.4747      2.00000
      9       4.6641      2.00000
     10       5.6832      2.00000
     11       7.1751     -0.00271
     12       8.8240     -0.00000
     13       9.5380     -0.00000
     14       9.5869     -0.00000
     15      10.0545     -0.00000
     16      10.5776     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7430      2.00000
      2      -4.2319      2.00000
      3      -0.7195      2.00000
      4       0.1410      2.00000
      5       3.3286      2.00000
      6       3.8158      2.00000
      7       4.1152      2.00000
      8       5.1204      2.00000
      9       5.2867      2.00000
     10       5.7986      2.00000
     11       7.0771     -0.01733
     12       8.0917     -0.00000
     13       9.3094     -0.00000
     14       9.6115     -0.00000
     15      10.0989     -0.00000
     16      10.3690     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3987      2.00000
      2      -3.8836      2.00000
      3      -1.3422      2.00000
      4      -0.6542      2.00000
      5       3.0644      2.00000
      6       4.0435      2.00000
      7       4.2315      2.00000
      8       5.6614      2.00000
      9       5.9469      2.00000
     10       6.1275      2.00063
     11       6.6842      0.98206
     12       7.2250     -0.00084
     13       8.2381     -0.00000
     14       9.0585     -0.00000
     15      10.0832     -0.00000
     16      10.4567     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8377      2.00000
      2      -3.3136      2.00000
      3      -2.2100      2.00000
      4      -1.6225      2.00000
      5       3.3584      2.00000
      6       4.5049      2.00000
      7       4.6715      2.00000
      8       5.0486      2.00000
      9       6.0341      2.00005
     10       6.0936      2.00026
     11       6.6635      1.15678
     12       7.5478     -0.00000
     13       7.7068     -0.00000
     14       8.2701     -0.00000
     15       9.1317     -0.00000
     16       9.5908     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0876      2.00000
      2      -3.0876      2.00000
      3      -2.5440      2.00000
      4      -2.5440      2.00000
      5       4.0477      2.00000
      6       4.0477      2.00000
      7       5.1208      2.00000
      8       5.1208      2.00000
      9       5.5592      2.00000
     10       5.5592      2.00000
     11       7.3456     -0.00003
     12       7.3456     -0.00003
     13       8.2364     -0.00000
     14       8.2364     -0.00000
     15       8.5540     -0.00000
     16       8.5540     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5481      2.00000
      2      -4.1311      2.00000
      3      -1.3585      2.00000
      4      -0.2873      2.00000
      5       4.0750      2.00000
      6       4.4262      2.00000
      7       4.7476      2.00000
      8       4.9082      2.00000
      9       5.3091      2.00000
     10       5.7632      2.00000
     11       6.4977      2.03009
     12       8.2619     -0.00000
     13       8.4215     -0.00000
     14       9.4021     -0.00000
     15       9.5136     -0.00000
     16       9.8378     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4357      2.00000
      2      -4.0161      2.00000
      3      -1.4092      2.00000
      4      -0.4089      2.00000
      5       3.3458      2.00000
      6       3.7321      2.00000
      7       4.3809      2.00000
      8       5.8308      2.00000
      9       5.8896      2.00000
     10       6.2354      2.00700
     11       6.4913      2.03940
     12       7.0839     -0.01554
     13       8.1524     -0.00000
     14       9.6307     -0.00000
     15       9.8470     -0.00000
     16      10.6254     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1041      2.00000
      2      -3.6754      2.00000
      3      -1.6483      2.00000
      4      -0.8450      2.00000
      5       2.5325      2.00000
      6       3.2442      2.00000
      7       4.5892      2.00000
      8       5.0835      2.00000
      9       6.0499      2.00007
     10       6.2276      2.00602
     11       6.3878      2.05779
     12       7.8653     -0.00000
     13       8.0654     -0.00000
     14       9.1218     -0.00000
     15      10.9057     -0.00000
     16      11.0786     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5738      2.00000
      2      -3.1239      2.00000
      3      -2.1854      2.00000
      4      -1.5798      2.00000
      5       2.4113      2.00000
      6       3.3681      2.00000
      7       3.8355      2.00000
      8       4.8459      2.00000
      9       5.2386      2.00000
     10       6.0722      2.00014
     11       6.7394      0.53663
     12       8.1424     -0.00000
     13       8.9201     -0.00000
     14       9.3104     -0.00000
     15      10.3378     -0.00000
     16      11.1956     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8955      2.00000
      2      -2.8955      2.00000
      3      -2.3976      2.00000
      4      -2.3976      2.00000
      5       2.9088      2.00000
      6       2.9088      2.00000
      7       3.9971      2.00000
      8       3.9971      2.00000
      9       5.6314      2.00000
     10       5.6314      2.00000
     11       7.4182     -0.00000
     12       7.4182     -0.00000
     13       9.7267     -0.00000
     14       9.7267     -0.00000
     15      10.3436     -0.00000
     16      10.3436     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1481      2.00000
      2      -3.7723      2.00000
      3      -2.1292      2.00000
      4      -1.1410      2.00000
      5       4.4725      2.00000
      6       4.9099      2.00000
      7       5.1803      2.00000
      8       5.5545      2.00000
      9       5.8617      2.00000
     10       5.9764      2.00001
     11       6.3282      2.03126
     12       7.3111     -0.00008
     13       7.4385     -0.00000
     14       8.4097     -0.00000
     15       8.5771     -0.00000
     16       9.2526     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0413      2.00000
      2      -3.6615      2.00000
      3      -2.1034      2.00000
      4      -1.1450      2.00000
      5       3.6807      2.00000
      6       3.9513      2.00000
      7       4.7764      2.00000
      8       5.4817      2.00000
      9       5.8815      2.00000
     10       6.1067      2.00037
     11       6.5978      1.64811
     12       7.3585     -0.00002
     13       7.6974     -0.00000
     14       8.9750     -0.00000
     15       9.2946     -0.00000
     16      10.1773     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7307      2.00000
      2      -3.3363      2.00000
      3      -2.0892      2.00000
      4      -1.2385      2.00000
      5       2.5231      2.00000
      6       2.9862      2.00000
      7       4.1095      2.00000
      8       4.8912      2.00000
      9       5.2187      2.00000
     10       5.9876      2.00001
     11       6.4807      2.05169
     12       8.5348     -0.00000
     13       9.1323     -0.00000
     14       9.4551     -0.00000
     15      10.7536     -0.00000
     16      11.2435     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2533      2.00000
      2      -2.8238      2.00000
      3      -2.2593      2.00000
      4      -1.5933      2.00000
      5       1.9694      2.00000
      6       2.6504      2.00000
      7       2.9450      2.00000
      8       3.8916      2.00000
      9       5.3872      2.00000
     10       5.9542      2.00000
     11       6.9529     -0.06663
     12       8.1948     -0.00000
     13      10.1404     -0.00000
     14      10.7915     -0.00000
     15      10.8642     -0.00000
     16      11.8561     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7017      2.00000
      2      -2.7017      2.00000
      3      -2.1918      2.00000
      4      -2.1918      2.00000
      5       2.1561      2.00000
      6       2.1561      2.00000
      7       3.0292      2.00000
      8       3.0292      2.00000
      9       5.7409      2.00000
     10       5.7409      2.00000
     11       7.5654     -0.00000
     12       7.5654     -0.00000
     13      10.4622     -0.00000
     14      10.4622     -0.00000
     15      11.8366     -0.00000
     16      11.8366     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0011      2.00000
      2      -3.4332      2.00000
      3      -2.3718      2.00000
      4      -1.7179      2.00000
      5       4.3768      2.00000
      6       5.0963      2.00000
      7       5.5685      2.00000
      8       5.8771      2.00000
      9       6.1003      2.00031
     10       6.5216      1.98150
     11       6.7616      0.38259
     12       7.0053     -0.04465
     13       7.1259     -0.00740
     14       7.6615     -0.00000
     15       7.7169     -0.00000
     16       8.6075     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8966      2.00000
      2      -3.3274      2.00000
      3      -2.3298      2.00000
      4      -1.6780      2.00000
      5       3.8348      2.00000
      6       4.2908      2.00000
      7       4.6518      2.00000
      8       5.2354      2.00000
      9       5.7197      2.00000
     10       6.3075      2.02357
     11       6.5381      1.93345
     12       7.7758     -0.00000
     13       8.1192     -0.00000
     14       8.3780     -0.00000
     15       9.0074     -0.00000
     16       9.4326     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.5947      2.00000
      2      -3.0215      2.00000
      3      -2.2563      2.00000
      4      -1.6133      2.00000
      5       2.6070      2.00000
      6       3.1214      2.00000
      7       3.8068      2.00000
      8       4.3696      2.00000
      9       4.8966      2.00000
     10       6.1796      2.00219
     11       6.8347      0.04017
     12       8.2957     -0.00000
     13       9.7116     -0.00000
     14      10.0074     -0.00000
     15      10.5611     -0.00000
     16      10.9635     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1408      2.00000
      2      -2.5591      2.00000
      3      -2.3142      2.00000
      4      -1.6917      2.00000
      5       1.9191      2.00000
      6       2.4460      2.00000
      7       2.6837      2.00000
      8       3.2575      2.00000
      9       5.2643      2.00000
     10       6.0372      2.00005
     11       7.2595     -0.00035
     12       8.1291     -0.00000
     13      10.5589     -0.00000
     14      11.2941     -0.00000
     15      11.3747     -0.00000
     16      11.8614     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6470      2.00000
      2      -2.6470      2.00000
      3      -2.0488      2.00000
      4      -2.0488      2.00000
      5       1.9715      2.00000
      6       1.9715      2.00000
      7       2.5433      2.00000
      8       2.5433      2.00000
      9       5.7018      2.00000
     10       5.7018      2.00000
     11       7.7389     -0.00000
     12       7.7389     -0.00000
     13      10.8068     -0.00000
     14      10.8068     -0.00000
     15      12.0534     -0.00000
     16      12.0534     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3290      2.00000
      2      -3.5350      2.00000
      3      -1.8320      2.00000
      4      -1.5443      2.00000
      5       3.9932      2.00000
      6       4.7119      2.00000
      7       5.3140      2.00000
      8       5.4219      2.00000
      9       6.2037      2.00370
     10       6.8363      0.03546
     11       7.0577     -0.02324
     12       7.4571     -0.00000
     13       7.7765     -0.00000
     14       7.8995     -0.00000
     15       7.9724     -0.00000
     16       8.4430     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2193      2.00000
      2      -3.4278      2.00000
      3      -1.8284      2.00000
      4      -1.5180      2.00000
      5       3.4997      2.00000
      6       4.0888      2.00000
      7       4.3004      2.00000
      8       5.7860      2.00000
      9       6.0095      2.00002
     10       6.7058      0.80140
     11       6.8278      0.06104
     12       7.3230     -0.00006
     13       7.9044     -0.00000
     14       8.1676     -0.00000
     15       9.5228     -0.00000
     16       9.6660     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8981      2.00000
      2      -3.1163      2.00000
      3      -1.8967      2.00000
      4      -1.4988      2.00000
      5       2.4683      2.00000
      6       3.0734      2.00000
      7       4.2946      2.00000
      8       4.4807      2.00000
      9       4.7807      2.00000
     10       6.5971      1.65270
     11       7.0756     -0.01775
     12       8.0318     -0.00000
     13       8.7281     -0.00000
     14       9.8898     -0.00000
     15      10.6885     -0.00000
     16      11.1747     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3941      2.00000
      2      -2.6383      2.00000
      3      -2.2124      2.00000
      4      -1.6560      2.00000
      5       2.0887      2.00000
      6       2.4983      2.00000
      7       3.2559      2.00000
      8       3.4447      2.00000
      9       4.9728      2.00000
     10       6.1542      2.00121
     11       7.4565     -0.00000
     12       8.0260     -0.00000
     13      10.0903     -0.00000
     14      10.9848     -0.00000
     15      11.4128     -0.00000
     16      11.6750     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7798      2.00000
      2      -2.7798      2.00000
      3      -2.0882      2.00000
      4      -2.0882      2.00000
      5       2.4084      2.00000
      6       2.4084      2.00000
      7       2.6818      2.00000
      8       2.6818      2.00000
      9       5.5562      2.00000
     10       5.5562      2.00000
     11       7.8215     -0.00000
     12       7.8215     -0.00000
     13      11.0800     -0.00000
     14      11.0800     -0.00000
     15      11.4467     -0.00000
     16      11.4467     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7067      2.00000
      2      -3.9206      2.00000
      3      -0.9745      2.00000
      4      -0.8127      2.00000
      5       3.7062      2.00000
      6       4.2553      2.00000
      7       4.5744      2.00000
      8       4.9589      2.00000
      9       5.5479      2.00000
     10       6.5111      2.00573
     11       7.6331     -0.00000
     12       8.1731     -0.00000
     13       8.7147     -0.00000
     14       8.8351     -0.00000
     15       8.9570     -0.00000
     16       9.0128     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5923      2.00000
      2      -3.8082      2.00000
      3      -1.0818      2.00000
      4      -0.8564      2.00000
      5       3.2673      2.00000
      6       3.8421      2.00000
      7       3.9008      2.00000
      8       5.5778      2.00000
      9       6.3712      2.05032
     10       6.6636      1.15610
     11       7.3902     -0.00001
     12       7.5837     -0.00000
     13       7.6259     -0.00000
     14       8.4360     -0.00000
     15      10.0419     -0.00000
     16      10.2733     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2535      2.00000
      2      -3.4770      2.00000
      3      -1.4839      2.00000
      4      -1.0698      2.00000
      5       2.6829      2.00000
      6       3.0501      2.00000
      7       4.1468      2.00000
      8       5.4202      2.00000
      9       5.5542      2.00000
     10       6.7480      0.47424
     11       6.9474     -0.06815
     12       7.5657     -0.00000
     13       8.3390     -0.00000
     14       8.7050     -0.00000
     15      10.9083     -0.00000
     16      11.2038     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7061      2.00000
      2      -2.9483      2.00000
      3      -2.1872      2.00000
      4      -1.5785      2.00000
      5       2.7536      2.00000
      6       2.8996      2.00000
      7       4.2444      2.00000
      8       4.2777      2.00000
      9       4.8254      2.00000
     10       6.1879      2.00263
     11       7.2320     -0.00071
     12       8.0896     -0.00000
     13       8.5913     -0.00000
     14       9.8735     -0.00000
     15      10.4282     -0.00000
     16      11.5317     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9884      2.00000
      2      -2.9884      2.00000
      3      -2.2743      2.00000
      4      -2.2743      2.00000
      5       3.3025      2.00000
      6       3.3025      2.00000
      7       3.4306      2.00000
      8       3.4306      2.00000
      9       5.4258      2.00000
     10       5.4258      2.00000
     11       7.7317     -0.00000
     12       7.7317     -0.00000
     13       9.4997     -0.00000
     14       9.4997     -0.00000
     15      10.9107     -0.00000
     16      10.9107     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9438      2.00000
      2      -4.2358      2.00000
      3      -0.2027      2.00000
      4       0.0304      2.00000
      5       3.5975      2.00000
      6       3.9634      2.00000
      7       3.9769      2.00000
      8       4.5870      2.00000
      9       4.8064      2.00000
     10       6.0905      2.00024
     11       7.9494     -0.00000
     12       8.6952     -0.00000
     13       9.2893     -0.00000
     14       9.3797     -0.00000
     15       9.9677     -0.00000
     16      10.0696     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8270      2.00000
      2      -4.1200      2.00000
      3      -0.5013      2.00000
      4      -0.1607      2.00000
      5       3.4402      2.00000
      6       3.6865      2.00000
      7       3.9058      2.00000
      8       4.6759      2.00000
      9       5.6957      2.00000
     10       6.2244      2.00565
     11       7.7063     -0.00000
     12       8.4766     -0.00000
     13       8.5669     -0.00000
     14       9.1756     -0.00000
     15       9.8458     -0.00000
     16      10.4362     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4794      2.00000
      2      -3.7760      2.00000
      3      -1.2732      2.00000
      4      -0.7501      2.00000
      5       3.4131      2.00000
      6       3.5087      2.00000
      7       4.1227      2.00000
      8       5.2933      2.00000
      9       6.0877      2.00022
     10       6.5863      1.71660
     11       7.1680     -0.00315
     12       7.4953     -0.00000
     13       7.7227     -0.00000
     14       8.8038     -0.00000
     15       9.7910     -0.00000
     16      10.9423     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9110      2.00000
      2      -3.2160      2.00000
      3      -2.2286      2.00000
      4      -1.5984      2.00000
      5       3.7219      2.00000
      6       3.8920      2.00000
      7       4.6330      2.00000
      8       5.3328      2.00000
      9       5.4168      2.00000
     10       6.2538      2.00986
     11       6.8682     -0.03263
     12       7.2459     -0.00050
     13       8.1311     -0.00000
     14       8.3529     -0.00000
     15       8.7875     -0.00000
     16      10.2032     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1446      2.00000
      2      -3.1446      2.00000
      3      -2.4682      2.00000
      4      -2.4682      2.00000
      5       4.3627      2.00000
      6       4.3627      2.00000
      7       4.6335      2.00000
      8       4.6335      2.00000
      9       5.4467      2.00000
     10       5.4467      2.00000
     11       7.4070     -0.00000
     12       7.4070     -0.00000
     13       7.9477     -0.00000
     14       7.9477     -0.00000
     15       9.1780     -0.00000
     16       9.1780     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.740 -67.256   0.032   0.003  -0.000   0.051   0.004  -0.000
-67.256 116.246  -0.052  -0.004   0.000  -0.084  -0.007   0.000
  0.032  -0.052   9.180  -0.000  -0.000  14.619  -0.000  -0.000
  0.003  -0.004  -0.000   9.181  -0.000  -0.000  14.621  -0.000
 -0.000   0.000  -0.000  -0.000   9.181  -0.000  -0.000  14.621
  0.051  -0.084  14.619  -0.000  -0.000  23.290  -0.000  -0.000
  0.004  -0.007  -0.000  14.621  -0.000  -0.000  23.293  -0.000
 -0.000   0.000  -0.000  -0.000  14.621  -0.000  -0.000  23.293
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
 -0.000   0.000   0.000   0.004   0.000   0.000   0.007   0.000
  0.001  -0.001  -0.002   0.000   0.000  -0.004   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001  -0.001  -0.004   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.969   0.007  -0.103  -0.014   0.000   0.018   0.004   0.000   0.000  -0.001  -0.005   0.000   0.002
  0.007   0.006   0.047   0.004   0.000  -0.012  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.103   0.047   2.671  -0.015  -0.000  -0.668   0.008   0.000   0.000   0.012  -0.050   0.000  -0.009
 -0.014   0.004  -0.015   2.432   0.000   0.008  -0.593   0.000  -0.000   0.034  -0.001   0.000  -0.001
  0.000   0.000   0.000   0.000   2.710   0.000   0.000  -0.700   0.117  -0.000   0.000   0.007  -0.000
  0.018  -0.012  -0.668   0.008   0.000   0.197  -0.003   0.000   0.000  -0.003   0.013  -0.000   0.002
  0.004  -0.001   0.008  -0.593   0.000  -0.003   0.172   0.000   0.000  -0.008   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.700   0.000   0.000   0.211  -0.029   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.117   0.000   0.000  -0.029   0.020   0.000  -0.000  -0.001   0.000
 -0.001  -0.000   0.012   0.034   0.000  -0.003  -0.008   0.000   0.000   0.006   0.001   0.000   0.000
 -0.005   0.000  -0.050  -0.001   0.000   0.013   0.000   0.000   0.000   0.001   0.020   0.000  -0.001
  0.000   0.000   0.000   0.000   0.007   0.000   0.000  -0.002  -0.001   0.000   0.000   0.005   0.000
  0.002   0.000  -0.009  -0.001  -0.000   0.002   0.001   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0345
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.68490    -7.68490    -7.68490
  Ewald    -206.89811  -221.37909  -219.54821     0.00000    -4.19138     0.00000
  Hartree     9.89097     5.09453     9.06065    -0.00000    -0.81483    -0.00000
  E(xc)     -80.06922   -80.07691   -79.69154     0.00000    -0.07935     0.00000
  Local    -110.78047   -93.15135   -98.93110     0.00000     4.27104     0.00000
  n-local   332.11073   332.16880   329.06380    -0.13009     0.36031    -0.90663
  augment   -68.60714   -68.87296   -68.44776     0.00000    -0.17514    -0.00000
  Kinetic   132.03927   134.31033   135.95954     0.89714     0.74312    -0.23670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00113     0.40846    -0.21952     0.00000     0.11377     0.00000
  in kB       0.01459     5.27388    -2.83435     0.00000     1.46896     0.00000
  external pressure =        0.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.09
      direct lattice vectors                 reciprocal lattice vectors
     4.340268966  0.000000000  0.000000000     0.230400468  0.000000000  0.000000000
     0.000000000  4.467986421 -0.726256222     0.000000000  0.222203500 -0.009910801
     0.000000000  0.283347229  6.352740470     0.000000000  0.025402686  0.156279361

  length of vectors
     4.340268966  4.526626863  6.359056308     0.230400468  0.222424412  0.158330462


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.287E-13 0.866E+01 -.119E+01   0.552E-15 -.130E+02 0.774E+00   0.139E-16 0.427E+01 0.450E+00   0.139E-14 0.290E-03 0.874E-03
   -.210E-13 -.813E+01 -.230E+01   -.144E-14 0.117E+02 0.238E+01   0.000E+00 -.347E+01 -.155E+00   -.125E-14 -.184E-03 -.370E-04
   -.322E-13 0.813E+01 0.230E+01   0.210E-14 -.117E+02 -.238E+01   0.000E+00 0.347E+01 0.155E+00   0.137E-14 0.184E-03 0.370E-04
   -.177E-13 -.866E+01 0.119E+01   -.350E-15 0.130E+02 -.774E+00   -.139E-16 -.427E+01 -.450E+00   -.109E-14 -.290E-03 -.874E-03
 -----------------------------------------------------------------------------------------------
   -.995E-13 0.650E-06 0.170E-04   0.864E-15 0.000E+00 -.444E-15   0.000E+00 -.178E-14 0.000E+00   0.415E-15 0.789E-09 0.368E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25520      3.53740      4.05550         0.000000     -0.086138      0.034708
      1.08507      1.03614      4.76673         0.000000      0.058333     -0.077171
      3.25520      3.71519      0.85975         0.000000     -0.058333      0.077171
      1.08507      1.21393      1.57098         0.000000      0.086138     -0.034708
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.24937914 eV

  energy  without entropy=      -16.24705413  energy(sigma->0) =      -16.24860414
 
 d Force = 0.5154926E-02[ 0.143E-02, 0.888E-02]  d Energy = 0.8567607E-02-0.341E-02
 d Force =-0.9318704E+00[-0.972E+00,-0.891E+00]  d Ewald  =-0.2730525E+01 0.180E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.9515: real time    5.0156


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0100
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8563: real time    0.8610
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8709: real time    0.8827

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.4854664E-03  (-0.1589261E-01)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.2005023 magnetization 

 Broyden mixing:
  rms(total) = 0.11958E-01    rms(broyden)= 0.11957E-01
  rms(prec ) = 0.21237E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66555165
  Ewald energy   TEWEN  =      -646.91877540
  -Hartree energ DENC   =       -24.25054056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73749010
  PAW double counting   =      1133.97994567     -918.35275052
  entropy T*S    EENTRO =        -0.00208479
  eigenvalues    EBANDS =        30.89460365
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24986015 eV

  energy without entropy =      -16.24777536  energy(sigma->0) =      -16.24916522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0177: real time    1.0225
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0458

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2610578E-03  (-0.6070242E-03)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.2012668 magnetization 

 Broyden mixing:
  rms(total) = 0.68530E-02    rms(broyden)= 0.68529E-02
  rms(prec ) = 0.13247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0865
  1.0865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66555165
  Ewald energy   TEWEN  =      -646.91877540
  -Hartree energ DENC   =       -24.31631344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74143537
  PAW double counting   =      1136.90547368     -921.27986561
  entropy T*S    EENTRO =        -0.00211679
  eigenvalues    EBANDS =        30.96567983
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25012121 eV

  energy without entropy =      -16.24800441  energy(sigma->0) =      -16.24941561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0100: real time    0.0266
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9585: real time    0.9649
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9808: real time    1.0039

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.1823843E-03  (-0.2816914E-04)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1998637 magnetization 

 Broyden mixing:
  rms(total) = 0.24030E-02    rms(broyden)= 0.24030E-02
  rms(prec ) = 0.45572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6035
  0.9654  2.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66555165
  Ewald energy   TEWEN  =      -646.91877540
  -Hartree energ DENC   =       -24.38209539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74675363
  PAW double counting   =      1135.35599715     -919.73199760
  entropy T*S    EENTRO =        -0.00216045
  eigenvalues    EBANDS =        31.03861460
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24993882 eV

  energy without entropy =      -16.24777837  energy(sigma->0) =      -16.24921867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0139
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0439: real time    1.0488
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0579: real time    1.0746

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.1785910E-04  (-0.5997187E-05)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1991025 magnetization 

 Broyden mixing:
  rms(total) = 0.11424E-02    rms(broyden)= 0.11424E-02
  rms(prec ) = 0.13132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8124
  1.1032  2.5835  1.7505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66555165
  Ewald energy   TEWEN  =      -646.91877540
  -Hartree energ DENC   =       -24.41435493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74947786
  PAW double counting   =      1135.02918459     -919.40495052
  entropy T*S    EENTRO =        -0.00217999
  eigenvalues    EBANDS =        31.07340124
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24992096 eV

  energy without entropy =      -16.24774098  energy(sigma->0) =      -16.24919430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6090: real time    0.6101
       DOS:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6136: real time    0.6243

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5967372E-06  (-0.2994895E-06)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1991025 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66555165
  Ewald energy   TEWEN  =      -646.91877540
  -Hartree energ DENC   =       -24.41596166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74961253
  PAW double counting   =      1136.04989029     -920.42447928
  entropy T*S    EENTRO =        -0.00217844
  eigenvalues    EBANDS =        31.07396357
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.24992156 eV

  energy without entropy =      -16.24774313  energy(sigma->0) =      -16.24919542


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2139       2 -86.2699       3 -86.2699       4 -86.2139
 
 
 
 E-fermi :   6.6523     XC(G=0):  -9.4264     alpha+bet :-11.5109


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5492      2.00000
      2      -3.4088      2.00000
      3      -0.4865      2.00000
      4       0.9855      2.00000
      5       2.0813      2.00000
      6       3.3860      2.00000
      7       3.4343      2.00000
      8       4.6708      2.00000
      9       5.1241      2.00000
     10       5.7718      2.00000
     11       8.3413     -0.00000
     12       9.5223     -0.00000
     13       9.7043     -0.00000
     14      10.0559     -0.00000
     15      10.8876     -0.00000
     16      10.9215     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4316      2.00000
      2      -3.2907      2.00000
      3      -0.8753      2.00000
      4       0.9316      2.00000
      5       1.8395      2.00000
      6       3.5259      2.00000
      7       3.5503      2.00000
      8       4.7167      2.00000
      9       5.3317      2.00000
     10       5.6301      2.00000
     11       8.6224     -0.00000
     12       9.3456     -0.00000
     13       9.6179     -0.00000
     14       9.9973     -0.00000
     15      10.2566     -0.00000
     16      10.7419     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0815      2.00000
      2      -2.9386      2.00000
      3      -1.7682      2.00000
      4       0.3408      2.00000
      5       1.8268      2.00000
      6       3.8710      2.00000
      7       3.9595      2.00000
      8       4.4871      2.00000
      9       5.6033      2.00000
     10       5.7589      2.00000
     11       8.1235     -0.00000
     12       8.1349     -0.00000
     13       9.8441     -0.00000
     14       9.8728     -0.00000
     15      10.0027     -0.00000
     16      10.8794     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5074      2.00000
      2      -2.7860      2.00000
      3      -2.3610      2.00000
      4      -0.6352      2.00000
      5       2.2883      2.00000
      6       3.7702      2.00000
      7       4.4352      2.00000
      8       4.5147      2.00000
      9       5.9724      2.00002
     10       6.1595      2.00272
     11       7.0753     -0.01083
     12       7.0771     -0.01048
     13       8.9424     -0.00000
     14       9.0195     -0.00000
     15      10.3583     -0.00000
     16      11.2043     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7286      2.00000
      2      -3.7286      2.00000
      3      -1.5778      2.00000
      4      -1.5778      2.00000
      5       2.9744      2.00000
      6       2.9744      2.00000
      7       4.8879      2.00000
      8       4.8879      2.00000
      9       6.0544      2.00020
     10       6.0544      2.00020
     11       6.7673      0.18281
     12       6.7673      0.18281
     13       8.4958     -0.00000
     14       8.4958     -0.00000
     15      10.8620     -0.00000
     16      10.8620     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4536      2.00000
      2      -3.3229      2.00000
      3      -0.8745      2.00000
      4       0.9585      2.00000
      5       1.7837      2.00000
      6       3.5022      2.00000
      7       3.6963      2.00000
      8       4.9285      2.00000
      9       5.2316      2.00000
     10       5.7437      2.00000
     11       8.4306     -0.00000
     12       9.3799     -0.00000
     13       9.5403     -0.00000
     14       9.7665     -0.00000
     15      10.5204     -0.00000
     16      10.7052     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3370      2.00000
      2      -3.2054      2.00000
      3      -1.1308      2.00000
      4       0.8433      2.00000
      5       1.7451      2.00000
      6       2.9452      2.00000
      7       4.4285      2.00000
      8       4.4885      2.00000
      9       5.2426      2.00000
     10       6.2081      2.00735
     11       7.8577     -0.00000
     12       9.4028     -0.00000
     13       9.5554     -0.00000
     14       9.7253     -0.00000
     15      10.2068     -0.00000
     16      10.9090     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9900      2.00000
      2      -2.8557      2.00000
      3      -1.8383      2.00000
      4       0.2814      2.00000
      5       1.9053      2.00000
      6       2.7961      2.00000
      7       4.1929      2.00000
      8       4.8799      2.00000
      9       5.1553      2.00000
     10       6.4838      2.00017
     11       7.0162     -0.02739
     12       8.8125     -0.00000
     13       9.6230     -0.00000
     14       9.8389     -0.00000
     15      10.1976     -0.00000
     16      11.1754     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4235      2.00000
      2      -2.7598      2.00000
      3      -2.2841      2.00000
      4      -0.6106      2.00000
      5       2.3673      2.00000
      6       3.1526      2.00000
      7       3.7449      2.00000
      8       4.7875      2.00000
      9       4.9828      2.00000
     10       6.2614      2.01848
     11       6.9358     -0.06220
     12       8.6576     -0.00000
     13       8.7640     -0.00000
     14      10.0705     -0.00000
     15      10.3188     -0.00000
     16      10.8412     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6620      2.00000
      2      -3.6620      2.00000
      3      -1.5159      2.00000
      4      -1.5159      2.00000
      5       3.0235      2.00000
      6       3.0235      2.00000
      7       3.8736      2.00000
      8       3.8736      2.00000
      9       5.6187      2.00000
     10       5.6187      2.00000
     11       7.6231     -0.00000
     12       7.6231     -0.00000
     13       9.4644     -0.00000
     14       9.4644     -0.00000
     15      10.6297     -0.00000
     16      10.6297     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1785      2.00000
      2      -3.0815      2.00000
      3      -1.6950      2.00000
      4       0.4557      2.00000
      5       1.7197      2.00000
      6       3.8363      2.00000
      7       4.3305      2.00000
      8       4.6322      2.00000
      9       5.5334      2.00000
     10       6.3199      2.04050
     11       8.0070     -0.00000
     12       8.1928     -0.00000
     13       9.5212     -0.00000
     14       9.7567     -0.00000
     15       9.8949     -0.00000
     16      10.8705     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0648      2.00000
      2      -2.9661      2.00000
      3      -1.7732      2.00000
      4       0.3795      2.00000
      5       1.8235      2.00000
      6       2.8370      2.00000
      7       4.3176      2.00000
      8       4.8965      2.00000
      9       5.4099      2.00000
     10       6.6364      1.13374
     11       7.1414     -0.00294
     12       8.7155     -0.00000
     13       9.5172     -0.00000
     14       9.6916     -0.00000
     15      10.1218     -0.00000
     16      11.2156     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7285      2.00000
      2      -2.6248      2.00000
      3      -2.0934      2.00000
      4       0.0593      2.00000
      5       2.1086      2.00000
      6       2.1548      2.00000
      7       3.7037      2.00000
      8       4.5285      2.00000
      9       4.8243      2.00000
     10       6.5302      1.84927
     11       7.2444     -0.00023
     12       9.0657     -0.00000
     13       9.4144     -0.00000
     14      10.1428     -0.00000
     15      10.6610     -0.00000
     16      11.8118     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1875      2.00000
      2      -2.7235      2.00000
      3      -2.0708      2.00000
      4      -0.5746      2.00000
      5       2.1012      2.00000
      6       2.5962      2.00000
      7       3.4994      2.00000
      8       3.6393      2.00000
      9       4.2053      2.00000
     10       5.4547      2.00000
     11       8.3450     -0.00000
     12       9.2748     -0.00000
     13      10.0036     -0.00000
     14      10.3245     -0.00000
     15      10.4908     -0.00000
     16      11.2738     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4854      2.00000
      2      -3.4854      2.00000
      3      -1.3537      2.00000
      4      -1.3537      2.00000
      5       2.6446      2.00000
      6       2.6446      2.00000
      7       3.1578      2.00000
      8       3.1578      2.00000
      9       4.5485      2.00000
     10       4.5485      2.00000
     11       9.3978     -0.00000
     12       9.3978     -0.00000
     13       9.6939     -0.00000
     14       9.6939     -0.00000
     15      11.1284     -0.00000
     16      11.1284     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7835      2.00000
      2      -2.8004      2.00000
      3      -2.4615      2.00000
      4      -0.2792      2.00000
      5       2.0843      2.00000
      6       3.9610      2.00000
      7       4.3156      2.00000
      8       5.0998      2.00000
      9       5.9289      2.00000
     10       7.0224     -0.02512
     11       7.1390     -0.00310
     12       7.2154     -0.00050
     13       8.9449     -0.00000
     14       8.9954     -0.00000
     15       9.8292     -0.00000
     16      11.3991     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6750      2.00000
      2      -2.7029      2.00000
      3      -2.4330      2.00000
      4      -0.2662      2.00000
      5       2.1731      2.00000
      6       3.1203      2.00000
      7       3.9307      2.00000
      8       4.9329      2.00000
      9       5.2979      2.00000
     10       6.6588      0.94494
     11       7.1225     -0.00439
     12       8.6748     -0.00000
     13       8.9172     -0.00000
     14       9.6815     -0.00000
     15      10.2321     -0.00000
     16      11.1579     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3581      2.00000
      2      -2.5626      2.00000
      3      -2.2733      2.00000
      4      -0.3097      2.00000
      5       2.0126      2.00000
      6       2.4286      2.00000
      7       3.5805      2.00000
      8       3.8493      2.00000
      9       4.1845      2.00000
     10       5.7303      2.00000
     11       8.4351     -0.00000
     12       9.1532     -0.00000
     13      10.0911     -0.00000
     14      10.3322     -0.00000
     15      10.5848     -0.00000
     16      11.2223     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8655      2.00000
      2      -2.7742      2.00000
      3      -1.7921      2.00000
      4      -0.6035      2.00000
      5       1.5492      2.00000
      6       2.6045      2.00000
      7       2.7993      2.00000
      8       3.2839      2.00000
      9       3.9239      2.00000
     10       4.5555      2.00000
     11       8.7933     -0.00000
     12       9.5675     -0.00000
     13       9.9768     -0.00000
     14      10.9646     -0.00000
     15      11.5975     -0.00000
     16      11.7148     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.2794      2.00000
      2      -3.2794      2.00000
      3      -1.1697      2.00000
      4      -1.1697      2.00000
      5       1.8018      2.00000
      6       1.8018      2.00000
      7       3.1981      2.00000
      8       3.1981      2.00000
      9       3.8529      2.00000
     10       3.8529      2.00000
     11       8.9583     -0.00000
     12       8.9583     -0.00000
     13      11.0928     -0.00000
     14      11.0928     -0.00000
     15      11.4689     -0.00000
     16      11.4689     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5297      2.00000
      2      -2.9892      2.00000
      3      -2.4822      2.00000
      4      -0.6323      2.00000
      5       2.3696      2.00000
      6       3.5603      2.00000
      7       4.6239      2.00000
      8       5.7791      2.00000
      9       6.1052      2.00076
     10       6.2596      2.01796
     11       6.6906      0.68171
     12       8.0744     -0.00000
     13       8.1009     -0.00000
     14       8.5729     -0.00000
     15       9.8881     -0.00000
     16      11.6365     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4252      2.00000
      2      -2.9338      2.00000
      3      -2.3865      2.00000
      4      -0.5915      2.00000
      5       2.4389      2.00000
      6       3.3985      2.00000
      7       3.5992      2.00000
      8       4.6987      2.00000
      9       5.2606      2.00000
     10       6.7102      0.53205
     11       7.2708     -0.00011
     12       8.2085     -0.00000
     13       9.3079     -0.00000
     14       9.6005     -0.00000
     15      10.1080     -0.00000
     16      11.2847     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1237      2.00000
      2      -2.8297      2.00000
      3      -2.1002      2.00000
      4      -0.5331      2.00000
      5       2.1333      2.00000
      6       2.6060      2.00000
      7       3.2964      2.00000
      8       3.6551      2.00000
      9       4.0728      2.00000
     10       5.2906      2.00000
     11       9.2079     -0.00000
     12       9.2952     -0.00000
     13       9.9398     -0.00000
     14      10.0871     -0.00000
     15      10.6475     -0.00000
     16      11.3807     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6713      2.00000
      2      -2.8619      2.00000
      3      -1.6384      2.00000
      4      -0.6550      2.00000
      5       1.4392      2.00000
      6       2.1762      2.00000
      7       2.7842      2.00000
      8       3.5778      2.00000
      9       3.5811      2.00000
     10       4.1888      2.00000
     11       8.6997     -0.00000
     12       9.2156     -0.00000
     13      10.9400     -0.00000
     14      11.2003     -0.00000
     15      11.3285     -0.00000
     16      11.8668     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      2.00000
      2      -3.1821      2.00000
      3      -1.0861      2.00000
      4      -1.0861      2.00000
      5       1.4940      2.00000
      6       1.4940      2.00000
      7       3.1067      2.00000
      8       3.1067      2.00000
      9       3.7140      2.00000
     10       3.7140      2.00000
     11       8.6862     -0.00000
     12       8.6862     -0.00000
     13      11.3999     -0.00000
     14      11.3999     -0.00000
     15      12.0357     -0.00000
     16      12.0357     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4160      2.00000
      2      -3.7539      2.00000
      3      -0.3595      2.00000
      4       1.1061      2.00000
      5       2.2312      2.00000
      6       3.4773      2.00000
      7       3.5100      2.00000
      8       4.7146      2.00000
      9       4.8914      2.00000
     10       6.2447      2.01412
     11       8.0015     -0.00000
     12       8.4456     -0.00000
     13       9.7061     -0.00000
     14      10.1551     -0.00000
     15      10.9596     -0.00000
     16      10.9872     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2984      2.00000
      2      -3.6360      2.00000
      3      -0.7460      2.00000
      4       0.8258      2.00000
      5       2.2144      2.00000
      6       3.5359      2.00000
      7       3.7334      2.00000
      8       4.7355      2.00000
      9       5.1904      2.00000
     10       6.0255      2.00009
     11       8.1138     -0.00000
     12       8.7280     -0.00000
     13       9.4677     -0.00000
     14       9.8713     -0.00000
     15      10.3874     -0.00000
     16      10.7165     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9482      2.00000
      2      -3.2848      2.00000
      3      -1.6364      2.00000
      4       0.0155      2.00000
      5       2.4307      2.00000
      6       3.8637      2.00000
      7       4.1714      2.00000
      8       4.9251      2.00000
      9       5.5168      2.00000
     10       5.6935      2.00000
     11       8.0877     -0.00000
     12       8.3003     -0.00000
     13       8.5580     -0.00000
     14       9.3216     -0.00000
     15      10.0529     -0.00000
     16      10.6900     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3742      2.00000
      2      -2.7092      2.00000
      3      -2.6526      2.00000
      4      -0.9853      2.00000
      5       2.9274      2.00000
      6       4.3004      2.00000
      7       4.5241      2.00000
      8       4.7749      2.00000
      9       5.6521      2.00000
     10       6.1435      2.00190
     11       7.0271     -0.02350
     12       7.3194     -0.00003
     13       8.4064     -0.00000
     14       8.9577     -0.00000
     15       9.0482     -0.00000
     16      10.2774     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5955      2.00000
      2      -3.5955      2.00000
      3      -1.9276      2.00000
      4      -1.9276      2.00000
      5       3.6171      2.00000
      6       3.6171      2.00000
      7       4.9808      2.00000
      8       4.9808      2.00000
      9       6.0278      2.00009
     10       6.0278      2.00009
     11       6.7271      0.41336
     12       6.7271      0.41336
     13       8.2495     -0.00000
     14       8.2495     -0.00000
     15       9.6152     -0.00000
     16       9.6152     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2998      2.00000
      2      -3.7119      2.00000
      3      -0.8188      2.00000
      4       1.0368      2.00000
      5       2.2420      2.00000
      6       3.6488      2.00000
      7       3.8317      2.00000
      8       4.8522      2.00000
      9       4.9599      2.00000
     10       5.9220      2.00000
     11       7.9122     -0.00000
     12       8.5224     -0.00000
     13       9.3760     -0.00000
     14       9.8584     -0.00000
     15      10.6005     -0.00000
     16      10.8476     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1833      2.00000
      2      -3.5942      2.00000
      3      -1.0534      2.00000
      4       0.7538      2.00000
      5       2.3169      2.00000
      6       3.0071      2.00000
      7       4.4318      2.00000
      8       4.6727      2.00000
      9       5.4177      2.00000
     10       5.9890      2.00003
     11       7.8510     -0.00000
     12       8.0195     -0.00000
     13       9.5441     -0.00000
     14       9.7053     -0.00000
     15      10.4092     -0.00000
     16      10.9903     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8372      2.00000
      2      -3.2439      2.00000
      3      -1.7233      2.00000
      4      -0.0092      2.00000
      5       2.5979      2.00000
      6       2.7990      2.00000
      7       4.4580      2.00000
      8       5.0880      2.00000
      9       5.4126      2.00000
     10       6.2842      2.02588
     11       6.9325     -0.06345
     12       8.3149     -0.00000
     13       8.7576     -0.00000
     14       9.8622     -0.00000
     15      10.0029     -0.00000
     16      11.0502     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2724      2.00000
      2      -2.6705      2.00000
      3      -2.6224      2.00000
      4      -0.9711      2.00000
      5       3.0905      2.00000
      6       3.1227      2.00000
      7       4.4680      2.00000
      8       4.7832      2.00000
      9       4.9616      2.00000
     10       6.3113      2.03666
     11       7.1086     -0.00580
     12       8.2846     -0.00000
     13       8.7744     -0.00000
     14       9.0497     -0.00000
     15       9.5667     -0.00000
     16      10.2623     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5150      2.00000
      2      -3.5150      2.00000
      3      -1.8962      2.00000
      4      -1.8962      2.00000
      5       3.6877      2.00000
      6       3.6877      2.00000
      7       3.9066      2.00000
      8       3.9066      2.00000
      9       5.6565      2.00000
     10       5.6565      2.00000
     11       7.9103     -0.00000
     12       7.9103     -0.00000
     13       8.8314     -0.00000
     14       8.8314     -0.00000
     15       9.5318     -0.00000
     16       9.5318     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0075      2.00000
      2      -3.4993      2.00000
      3      -1.6559      2.00000
      4       0.3491      2.00000
      5       2.4821      2.00000
      6       4.0018      2.00000
      7       4.4491      2.00000
      8       4.9144      2.00000
      9       5.2334      2.00000
     10       5.9787      2.00002
     11       7.9884     -0.00000
     12       8.0230     -0.00000
     13       8.1923     -0.00000
     14       9.7624     -0.00000
     15       9.9283     -0.00000
     16      11.0769     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8943      2.00000
      2      -3.3835      2.00000
      3      -1.7206      2.00000
      4       0.2322      2.00000
      5       2.5841      2.00000
      6       2.9603      2.00000
      7       4.2641      2.00000
      8       4.9934      2.00000
      9       5.6244      2.00000
     10       6.5873      1.51894
     11       6.8916     -0.07067
     12       8.0757     -0.00000
     13       8.6719     -0.00000
     14       9.6057     -0.00000
     15      10.4680     -0.00000
     16      11.1775     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5597      2.00000
      2      -3.0400      2.00000
      3      -2.0025      2.00000
      4      -0.1962      2.00000
      5       2.1985      2.00000
      6       2.8893      2.00000
      7       3.7261      2.00000
      8       4.7768      2.00000
      9       4.8999      2.00000
     10       6.5401      1.80310
     11       7.4573     -0.00000
     12       8.3296     -0.00000
     13       8.6867     -0.00000
     14       9.8201     -0.00000
     15      10.7453     -0.00000
     16      11.2200     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0227      2.00000
      2      -2.5933      2.00000
      3      -2.4798      2.00000
      4      -0.9284      2.00000
      5       2.1238      2.00000
      6       3.3321      2.00000
      7       3.6372      2.00000
      8       3.8314      2.00000
      9       4.4943      2.00000
     10       5.4459      2.00000
     11       8.5926     -0.00000
     12       8.7937     -0.00000
     13       9.4810     -0.00000
     14       9.5338     -0.00000
     15      10.3839     -0.00000
     16      10.8409     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3303      2.00000
      2      -3.3303      2.00000
      3      -1.7507      2.00000
      4      -1.7507      2.00000
      5       2.6469      2.00000
      6       2.6469      2.00000
      7       3.9396      2.00000
      8       3.9396      2.00000
      9       4.4829      2.00000
     10       4.4829      2.00000
     11       9.2244     -0.00000
     12       9.2244     -0.00000
     13       9.6453     -0.00000
     14       9.6453     -0.00000
     15      10.2127     -0.00000
     16      10.2127     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6098      2.00000
      2      -3.1748      2.00000
      3      -2.4374      2.00000
      4      -0.4767      2.00000
      5       2.8836      2.00000
      6       4.2902      2.00000
      7       4.4843      2.00000
      8       5.3342      2.00000
      9       5.6379      2.00000
     10       6.6845      0.73076
     11       7.0560     -0.01503
     12       7.1722     -0.00146
     13       8.2235     -0.00000
     14       8.9077     -0.00000
     15       9.0495     -0.00000
     16      11.1740     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5018      2.00000
      2      -3.0634      2.00000
      3      -2.4169      2.00000
      4      -0.4785      2.00000
      5       2.9475      2.00000
      6       3.2807      2.00000
      7       4.2884      2.00000
      8       4.6743      2.00000
      9       5.3250      2.00000
     10       6.8271     -0.01336
     11       7.0436     -0.01834
     12       8.1335     -0.00000
     13       8.4819     -0.00000
     14       8.8882     -0.00000
     15      10.3741     -0.00000
     16      11.0592     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1873      2.00000
      2      -2.7413      2.00000
      3      -2.4173      2.00000
      4      -0.5714      2.00000
      5       2.1294      2.00000
      6       3.0817      2.00000
      7       3.6982      2.00000
      8       3.8464      2.00000
      9       4.4584      2.00000
     10       5.6479      2.00000
     11       8.4889     -0.00000
     12       8.7041     -0.00000
     13       9.5801     -0.00000
     14      10.0610     -0.00000
     15      10.5835     -0.00000
     16      10.8731     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7007      2.00000
      2      -2.6557      2.00000
      3      -2.1928      2.00000
      4      -0.9381      2.00000
      5       1.6214      2.00000
      6       2.6329      2.00000
      7       3.1014      2.00000
      8       3.7662      2.00000
      9       4.3568      2.00000
     10       4.4363      2.00000
     11       8.7943     -0.00000
     12       9.4018     -0.00000
     13       9.8676     -0.00000
     14      10.1906     -0.00000
     15      10.8274     -0.00000
     16      11.6318     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1291      2.00000
      2      -3.1291      2.00000
      3      -1.5540      2.00000
      4      -1.5540      2.00000
      5       1.8458      2.00000
      6       1.8458      2.00000
      7       3.5203      2.00000
      8       3.5203      2.00000
      9       4.1160      2.00000
     10       4.1160      2.00000
     11       9.0363     -0.00000
     12       9.0363     -0.00000
     13      10.0701     -0.00000
     14      10.0701     -0.00000
     15      11.5278     -0.00000
     16      11.5278     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4052      2.00000
      2      -2.9662      2.00000
      3      -2.6812      2.00000
      4      -1.0039      2.00000
      5       2.9153      2.00000
      6       4.3057      2.00000
      7       4.7359      2.00000
      8       5.8889      2.00000
      9       5.9416      2.00001
     10       6.3993      2.07045
     11       6.7813      0.12146
     12       7.4836     -0.00000
     13       8.0495     -0.00000
     14       8.2998     -0.00000
     15       8.6621     -0.00000
     16      10.6213     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3005      2.00000
      2      -2.8784      2.00000
      3      -2.6190      2.00000
      4      -0.9646      2.00000
      5       2.9693      2.00000
      6       3.5422      2.00000
      7       4.3063      2.00000
      8       4.7871      2.00000
      9       5.0770      2.00000
     10       6.4661      2.03278
     11       7.3704     -0.00000
     12       8.2975     -0.00000
     13       8.5736     -0.00000
     14       9.0371     -0.00000
     15       9.7776     -0.00000
     16      10.5920     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9984      2.00000
      2      -2.7082      2.00000
      3      -2.4027      2.00000
      4      -0.9074      2.00000
      5       2.2298      2.00000
      6       3.1284      2.00000
      7       3.3895      2.00000
      8       3.8755      2.00000
      9       4.4181      2.00000
     10       5.0319      2.00000
     11       8.7809     -0.00000
     12       9.3947     -0.00000
     13       9.9286     -0.00000
     14       9.9760     -0.00000
     15      10.3788     -0.00000
     16      10.9460     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5445      2.00000
      2      -2.7269      2.00000
      3      -1.9628      2.00000
      4      -1.0171      2.00000
      5       1.5424      2.00000
      6       2.2829      2.00000
      7       2.9040      2.00000
      8       3.6836      2.00000
      9       3.9604      2.00000
     10       4.3651      2.00000
     11       8.8931     -0.00000
     12       9.6130     -0.00000
     13       9.8842     -0.00000
     14      10.6305     -0.00000
     15      11.2460     -0.00000
     16      11.6313     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0520      2.00000
      2      -3.0520      2.00000
      3      -1.4241      2.00000
      4      -1.4241      2.00000
      5       1.5971      2.00000
      6       1.5971      2.00000
      7       3.0609      2.00000
      8       3.0609      2.00000
      9       4.1412      2.00000
     10       4.1412      2.00000
     11       9.0810     -0.00000
     12       9.0810     -0.00000
     13      10.2312     -0.00000
     14      10.2312     -0.00000
     15      12.1125      0.00000
     16      12.1125      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6983      2.00000
      2      -2.9800      2.00000
      3      -2.3008      2.00000
      4      -0.8171      2.00000
      5       2.5278      2.00000
      6       4.3845      2.00000
      7       4.8815      2.00000
      8       5.2078      2.00000
      9       5.8098      2.00000
     10       7.0560     -0.01504
     11       7.2887     -0.00007
     12       7.3445     -0.00001
     13       8.3296     -0.00000
     14       8.5649     -0.00000
     15       8.9555     -0.00000
     16      10.2079     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5890      2.00000
      2      -2.8706      2.00000
      3      -2.2920      2.00000
      4      -0.7928      2.00000
      5       2.6132      2.00000
      6       3.2038      2.00000
      7       4.6997      2.00000
      8       4.9500      2.00000
      9       5.4862      2.00000
     10       6.5937      1.47246
     11       6.8608     -0.05800
     12       8.4918     -0.00000
     13       8.9622     -0.00000
     14       9.0601     -0.00000
     15       9.8725     -0.00000
     16      10.2586     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2693      2.00000
      2      -2.5556      2.00000
      3      -2.3358      2.00000
      4      -0.7885      2.00000
      5       2.0971      2.00000
      6       2.9117      2.00000
      7       3.5588      2.00000
      8       4.0394      2.00000
      9       4.8170      2.00000
     10       5.3369      2.00000
     11       8.3817     -0.00000
     12       9.0928     -0.00000
     13       9.7659     -0.00000
     14      10.2360     -0.00000
     15      10.3528     -0.00000
     16      10.9235     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7699      2.00000
      2      -2.6294      2.00000
      3      -2.0475      2.00000
      4      -0.9866      2.00000
      5       1.6800      2.00000
      6       2.7771      2.00000
      7       2.9975      2.00000
      8       3.3675      2.00000
      9       4.1554      2.00000
     10       4.5514      2.00000
     11       9.1708     -0.00000
     12       9.6566     -0.00000
     13       9.9543     -0.00000
     14      10.3699     -0.00000
     15      10.9096     -0.00000
     16      11.6402     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1678      2.00000
      2      -3.1678      2.00000
      3      -1.4669      2.00000
      4      -1.4669      2.00000
      5       1.9690      2.00000
      6       1.9690      2.00000
      7       3.1806      2.00000
      8       3.1806      2.00000
      9       4.0697      2.00000
     10       4.0697      2.00000
     11       9.4721     -0.00000
     12       9.4721     -0.00000
     13      10.4416     -0.00000
     14      10.4416     -0.00000
     15      11.1148     -0.00000
     16      11.1148     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0852      2.00000
      2      -3.3253      2.00000
      3      -1.4720      2.00000
      4      -0.1129      2.00000
      5       2.2080      2.00000
      6       3.9156      2.00000
      7       4.3363      2.00000
      8       5.3864      2.00000
      9       5.7106      2.00000
     10       6.1725      2.00360
     11       8.1334     -0.00000
     12       8.4365     -0.00000
     13       8.6805     -0.00000
     14       9.2226     -0.00000
     15       9.4373     -0.00000
     16      10.3598     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9709      2.00000
      2      -3.2115      2.00000
      3      -1.5644      2.00000
      4      -0.1606      2.00000
      5       2.3087      2.00000
      6       2.9351      2.00000
      7       4.3861      2.00000
      8       5.3762      2.00000
      9       5.6202      2.00000
     10       6.8359     -0.02893
     11       7.0923     -0.00795
     12       8.1959     -0.00000
     13       8.7914     -0.00000
     14       9.6621     -0.00000
     15      10.0478     -0.00000
     16      10.6052     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6328      2.00000
      2      -2.8753      2.00000
      3      -1.9250      2.00000
      4      -0.3921      2.00000
      5       2.2553      2.00000
      6       2.6463      2.00000
      7       3.5490      2.00000
      8       4.9760      2.00000
      9       5.2409      2.00000
     10       6.1408      2.00179
     11       7.1971     -0.00080
     12       9.0268     -0.00000
     13       9.1051     -0.00000
     14       9.8649     -0.00000
     15      10.6999     -0.00000
     16      10.8501     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0876      2.00000
      2      -2.5922      2.00000
      3      -2.3370      2.00000
      4      -0.9272      2.00000
      5       2.2839      2.00000
      6       3.0817      2.00000
      7       3.4286      2.00000
      8       3.8431      2.00000
      9       4.5562      2.00000
     10       5.0381      2.00000
     11       8.2496     -0.00000
     12       9.4294     -0.00000
     13       9.8617     -0.00000
     14      10.2429     -0.00000
     15      10.3392     -0.00000
     16      10.8586     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3761      2.00000
      2      -3.3761      2.00000
      3      -1.6473      2.00000
      4      -1.6473      2.00000
      5       2.8479      2.00000
      6       2.8479      2.00000
      7       3.5936      2.00000
      8       3.5936      2.00000
      9       4.2432      2.00000
     10       4.2432      2.00000
     11       9.3043     -0.00000
     12       9.3043     -0.00000
     13       9.7951     -0.00000
     14       9.7951     -0.00000
     15      10.8976     -0.00000
     16      10.8976     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3414      2.00000
      2      -3.6176      2.00000
      3      -0.6696      2.00000
      4       0.6522      2.00000
      5       2.1184      2.00000
      6       3.6030      2.00000
      7       3.7072      2.00000
      8       5.0419      2.00000
      9       5.2949      2.00000
     10       6.2019      2.00653
     11       8.2068     -0.00000
     12       8.6005     -0.00000
     13       9.5560     -0.00000
     14       9.6147     -0.00000
     15      10.4034     -0.00000
     16      10.6257     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2245      2.00000
      2      -3.5009      2.00000
      3      -0.9476      2.00000
      4       0.4769      2.00000
      5       2.1884      2.00000
      6       3.0788      2.00000
      7       4.2982      2.00000
      8       4.4936      2.00000
      9       5.9577      2.00001
     10       6.1727      2.00362
     11       8.0499     -0.00000
     12       8.4436     -0.00000
     13       9.0884     -0.00000
     14       9.5337     -0.00000
     15      10.3558     -0.00000
     16      10.9178     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8768      2.00000
      2      -3.1541      2.00000
      3      -1.6904      2.00000
      4      -0.0968      2.00000
      5       2.4319      2.00000
      6       3.0129      2.00000
      7       4.0522      2.00000
      8       5.1227      2.00000
      9       5.3819      2.00000
     10       6.5672      1.65240
     11       7.1101     -0.00564
     12       8.3377     -0.00000
     13       8.7547     -0.00000
     14       9.6074     -0.00000
     15      10.4453     -0.00000
     16      11.0654     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3085      2.00000
      2      -2.6331      2.00000
      3      -2.5876      2.00000
      4      -0.9516      2.00000
      5       2.8980      2.00000
      6       3.4139      2.00000
      7       4.1756      2.00000
      8       4.7178      2.00000
      9       5.0368      2.00000
     10       5.9587      2.00001
     11       6.8499     -0.04774
     12       8.5840     -0.00000
     13       8.7204     -0.00000
     14       9.1935     -0.00000
     15      10.2327     -0.00000
     16      10.5635     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5431      2.00000
      2      -3.5431      2.00000
      3      -1.8327      2.00000
      4      -1.8327      2.00000
      5       3.5494      2.00000
      6       3.5494      2.00000
      7       4.1833      2.00000
      8       4.1833      2.00000
      9       5.1707      2.00000
     10       5.1707      2.00000
     11       7.5477     -0.00000
     12       7.5477     -0.00000
     13       9.5945     -0.00000
     14       9.5945     -0.00000
     15       9.7420     -0.00000
     16       9.7420     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0272      2.00000
      2      -4.4232      2.00000
      3       0.0123      2.00000
      4       0.5952      2.00000
      5       3.5875      2.00000
      6       3.7751      2.00000
      7       3.8620      2.00000
      8       4.3385      2.00000
      9       4.3793      2.00000
     10       5.7331      2.00000
     11       7.7304     -0.00000
     12       8.6996     -0.00000
     13       9.3743     -0.00000
     14       9.8120     -0.00000
     15      10.4171     -0.00000
     16      10.8197     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9096      2.00000
      2      -4.3055      2.00000
      3      -0.3672      2.00000
      4       0.2233      2.00000
      5       3.6290      2.00000
      6       3.7683      2.00000
      7       4.1591      2.00000
      8       4.3648      2.00000
      9       4.7037      2.00000
     10       5.8524      2.00000
     11       7.5244     -0.00000
     12       8.9391     -0.00000
     13       9.5099     -0.00000
     14       9.5608     -0.00000
     15       9.9179     -0.00000
     16      10.3000     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5593      2.00000
      2      -3.9552      2.00000
      3      -1.2502      2.00000
      4      -0.6508      2.00000
      5       3.8834      2.00000
      6       4.0610      2.00000
      7       4.6198      2.00000
      8       4.6952      2.00000
      9       5.2109      2.00000
     10       6.1911      2.00527
     11       6.9453     -0.05834
     12       8.2948     -0.00000
     13       8.6805     -0.00000
     14       8.7751     -0.00000
     15       9.1942     -0.00000
     16       9.6101     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9850      2.00000
      2      -3.3808      2.00000
      3      -2.2642      2.00000
      4      -1.6612      2.00000
      5       4.3839      2.00000
      6       4.5992      2.00000
      7       5.0909      2.00000
      8       5.2565      2.00000
      9       5.6317      2.00000
     10       6.2073      2.00724
     11       6.7309      0.38795
     12       7.2732     -0.00010
     13       7.7559     -0.00000
     14       7.7763     -0.00000
     15       8.3092     -0.00000
     16       8.5051     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2063      2.00000
      2      -3.2063      2.00000
      3      -2.6019      2.00000
      4      -2.6019      2.00000
      5       4.9830      2.00000
      6       4.9830      2.00000
      7       5.2848      2.00000
      8       5.2848      2.00000
      9       5.8485      2.00000
     10       5.8485      2.00000
     11       6.9790     -0.04305
     12       6.9790     -0.04305
     13       7.4528     -0.00000
     14       7.4528     -0.00000
     15       7.7112     -0.00000
     16       7.7112     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8929      2.00000
      2      -4.3833      2.00000
      3      -0.5077      2.00000
      4       0.4325      2.00000
      5       3.6820      2.00000
      6       4.0191      2.00000
      7       4.1976      2.00000
      8       4.4397      2.00000
      9       4.6280      2.00000
     10       5.6316      2.00000
     11       7.1817     -0.00117
     12       8.7862     -0.00000
     13       9.4735     -0.00000
     14       9.5926     -0.00000
     15      10.0068     -0.00000
     16      10.5527     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7766      2.00000
      2      -4.2660      2.00000
      3      -0.7215      2.00000
      4       0.1189      2.00000
      5       3.3039      2.00000
      6       3.7734      2.00000
      7       4.0716      2.00000
      8       5.0923      2.00000
      9       5.2540      2.00000
     10       5.7467      2.00000
     11       7.0793     -0.01008
     12       8.0904     -0.00000
     13       9.2616     -0.00000
     14       9.5757     -0.00000
     15      10.0561     -0.00000
     16      10.3332     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4309      2.00000
      2      -3.9166      2.00000
      3      -1.3536      2.00000
      4      -0.6775      2.00000
      5       3.0464      2.00000
      6       3.9928      2.00000
      7       4.1906      2.00000
      8       5.6362      2.00000
      9       5.9006      2.00000
     10       6.0811      2.00041
     11       6.6811      0.75878
     12       7.2222     -0.00042
     13       8.2056     -0.00000
     14       9.0174     -0.00000
     15      10.0958     -0.00000
     16      10.4241     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8676      2.00000
      2      -3.3450      2.00000
      3      -2.2302      2.00000
      4      -1.6485      2.00000
      5       3.3453      2.00000
      6       4.4516      2.00000
      7       4.6341      2.00000
      8       5.0331      2.00000
      9       5.9803      2.00002
     10       6.0675      2.00028
     11       6.6241      1.23601
     12       7.5211     -0.00000
     13       7.6993     -0.00000
     14       8.2300     -0.00000
     15       9.1420     -0.00000
     16       9.5587     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1137      2.00000
      2      -3.1137      2.00000
      3      -2.5729      2.00000
      4      -2.5729      2.00000
      5       4.0358      2.00000
      6       4.0358      2.00000
      7       5.0754      2.00000
      8       5.0754      2.00000
      9       5.5157      2.00000
     10       5.5157      2.00000
     11       7.3057     -0.00004
     12       7.3057     -0.00004
     13       8.2395     -0.00000
     14       8.2395     -0.00000
     15       8.5206     -0.00000
     16       8.5206     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5870      2.00000
      2      -4.1644      2.00000
      3      -1.3552      2.00000
      4      -0.3164      2.00000
      5       4.0330      2.00000
      6       4.3856      2.00000
      7       4.7139      2.00000
      8       4.8899      2.00000
      9       5.2764      2.00000
     10       5.7224      2.00000
     11       6.5045      1.94548
     12       8.2495     -0.00000
     13       8.4305     -0.00000
     14       9.3421     -0.00000
     15       9.4845     -0.00000
     16       9.7673     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4740      2.00000
      2      -4.0491      2.00000
      3      -1.4079      2.00000
      4      -0.4364      2.00000
      5       3.3141      2.00000
      6       3.6982      2.00000
      7       4.3265      2.00000
      8       5.8034      2.00000
      9       5.8614      2.00000
     10       6.1995      2.00622
     11       6.4975      1.96609
     12       7.0816     -0.00967
     13       8.1175     -0.00000
     14       9.5669     -0.00000
     15       9.8339     -0.00000
     16      10.5834     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1406      2.00000
      2      -3.7073      2.00000
      3      -1.6547      2.00000
      4      -0.8703      2.00000
      5       2.5061      2.00000
      6       3.2008      2.00000
      7       4.5387      2.00000
      8       5.0745      2.00000
      9       6.0069      2.00005
     10       6.2150      2.00837
     11       6.3532      2.05571
     12       7.8400     -0.00000
     13       8.0634     -0.00000
     14       9.0707     -0.00000
     15      10.9185     -0.00000
     16      11.0580     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6070      2.00000
      2      -3.1540      2.00000
      3      -2.2034      2.00000
      4      -1.6055      2.00000
      5       2.3936      2.00000
      6       3.3210      2.00000
      7       3.8269      2.00000
      8       4.8003      2.00000
      9       5.1908      2.00000
     10       6.0495      2.00017
     11       6.7007      0.60290
     12       8.1005     -0.00000
     13       8.9295     -0.00000
     14       9.2781     -0.00000
     15      10.3603     -0.00000
     16      11.1772     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9229      2.00000
      2      -2.9229      2.00000
      3      -2.4255      2.00000
      4      -2.4255      2.00000
      5       2.8978      2.00000
      6       2.8978      2.00000
      7       3.9492      2.00000
      8       3.9492      2.00000
      9       5.5937      2.00000
     10       5.5937      2.00000
     11       7.3784     -0.00000
     12       7.3784     -0.00000
     13       9.7476     -0.00000
     14       9.7476     -0.00000
     15      10.3147     -0.00000
     16      10.3147     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1930      2.00000
      2      -3.8095      2.00000
      3      -2.1235      2.00000
      4      -1.1655      2.00000
      5       4.4287      2.00000
      6       4.8622      2.00000
      7       5.1425      2.00000
      8       5.5494      2.00000
      9       5.8482      2.00000
     10       5.9382      2.00001
     11       6.3030      2.03317
     12       7.3101     -0.00003
     13       7.4513     -0.00000
     14       8.3887     -0.00000
     15       8.5271     -0.00000
     16       9.1750     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0854      2.00000
      2      -3.6982      2.00000
      3      -2.0990      2.00000
      4      -1.1690      2.00000
      5       3.6423      2.00000
      6       3.9182      2.00000
      7       4.7191      2.00000
      8       5.4796      2.00000
      9       5.8894      2.00000
     10       6.0744      2.00034
     11       6.5561      1.71863
     12       7.3281     -0.00002
     13       7.6872     -0.00000
     14       8.9434     -0.00000
     15       9.2584     -0.00000
     16      10.1432     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7722      2.00000
      2      -3.3715      2.00000
      3      -2.0901      2.00000
      4      -1.2620      2.00000
      5       2.4865      2.00000
      6       2.9481      2.00000
      7       4.1066      2.00000
      8       4.8426      2.00000
      9       5.1853      2.00000
     10       5.9747      2.00002
     11       6.4458      2.05629
     12       8.4849     -0.00000
     13       9.1387     -0.00000
     14       9.4161     -0.00000
     15      10.7574     -0.00000
     16      11.2353     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2896      2.00000
      2      -2.8565      2.00000
      3      -2.2722      2.00000
      4      -1.6185      2.00000
      5       1.9426      2.00000
      6       2.6109      2.00000
      7       2.9374      2.00000
      8       3.8540      2.00000
      9       5.3420      2.00000
     10       5.9339      2.00000
     11       6.9162     -0.06848
     12       8.1472     -0.00000
     13      10.1638     -0.00000
     14      10.7815     -0.00000
     15      10.8489     -0.00000
     16      11.8237     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7286      2.00000
      2      -2.7286      2.00000
      3      -2.2209      2.00000
      4      -2.2209      2.00000
      5       2.1416      2.00000
      6       2.1416      2.00000
      7       2.9895      2.00000
      8       2.9895      2.00000
      9       5.7063      2.00000
     10       5.7063      2.00000
     11       7.5253     -0.00000
     12       7.5253     -0.00000
     13      10.4770     -0.00000
     14      10.4770     -0.00000
     15      11.8308     -0.00000
     16      11.8308     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0433      2.00000
      2      -3.4840      2.00000
      3      -2.3711      2.00000
      4      -1.7258      2.00000
      5       4.3525      2.00000
      6       5.0514      2.00000
      7       5.5154      2.00000
      8       5.8529      2.00000
      9       6.0843      2.00045
     10       6.4815      2.00512
     11       6.7554      0.24281
     12       6.9797     -0.04270
     13       7.1332     -0.00350
     14       7.6171     -0.00000
     15       7.7155     -0.00000
     16       8.5403     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9379      2.00000
      2      -3.3775      2.00000
      3      -2.3299      2.00000
      4      -1.6865      2.00000
      5       3.7990      2.00000
      6       4.2497      2.00000
      7       4.6183      2.00000
      8       5.2246      2.00000
      9       5.7168      2.00000
     10       6.2632      2.01901
     11       6.5043      1.94590
     12       7.7444     -0.00000
     13       8.0964     -0.00000
     14       8.3483     -0.00000
     15       8.9828     -0.00000
     16       9.4115     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6335      2.00000
      2      -3.0689      2.00000
      3      -2.2598      2.00000
      4      -1.6249      2.00000
      5       2.5694      2.00000
      6       3.0760      2.00000
      7       3.8005      2.00000
      8       4.3497      2.00000
      9       4.8736      2.00000
     10       6.1417      2.00183
     11       6.7955      0.06920
     12       8.2399     -0.00000
     13       9.7051     -0.00000
     14      10.0136     -0.00000
     15      10.5506     -0.00000
     16      10.9464     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1744      2.00000
      2      -2.6012      2.00000
      3      -2.3265      2.00000
      4      -1.7119      2.00000
      5       1.8872      2.00000
      6       2.4074      2.00000
      7       2.6705      2.00000
      8       3.2360      2.00000
      9       5.2376      2.00000
     10       6.0049      2.00005
     11       7.2177     -0.00047
     12       8.0785     -0.00000
     13      10.5591     -0.00000
     14      11.3055     -0.00000
     15      11.3664     -0.00000
     16      11.8581     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6715      2.00000
      2      -2.6715      2.00000
      3      -2.0813      2.00000
      4      -2.0813      2.00000
      5       1.9503      2.00000
      6       1.9503      2.00000
      7       2.5141      2.00000
      8       2.5141      2.00000
      9       5.6733      2.00000
     10       5.6733      2.00000
     11       7.6939     -0.00000
     12       7.6939     -0.00000
     13      10.7928     -0.00000
     14      10.7928     -0.00000
     15      12.0622     -0.00000
     16      12.0622     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3606      2.00000
      2      -3.5900      2.00000
      3      -1.8474      2.00000
      4      -1.5399      2.00000
      5       3.9733      2.00000
      6       4.6793      2.00000
      7       5.3056      2.00000
      8       5.3651      2.00000
      9       6.1689      2.00333
     10       6.7680      0.17930
     11       7.0081     -0.03050
     12       7.4495     -0.00000
     13       7.7660     -0.00000
     14       7.8847     -0.00000
     15       7.9820     -0.00000
     16       8.3983     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2504      2.00000
      2      -3.4820      2.00000
      3      -1.8434      2.00000
      4      -1.5153      2.00000
      5       3.4723      2.00000
      6       4.0646      2.00000
      7       4.2522      2.00000
      8       5.7576      2.00000
      9       6.0084      2.00005
     10       6.6696      0.85380
     11       6.7825      0.11649
     12       7.2828     -0.00008
     13       7.8781     -0.00000
     14       8.1369     -0.00000
     15       9.5306     -0.00000
     16       9.6349     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9276      2.00000
      2      -3.1678      2.00000
      3      -1.9116      2.00000
      4      -1.5031      2.00000
      5       2.4371      2.00000
      6       3.0271      2.00000
      7       4.2780      2.00000
      8       4.4569      2.00000
      9       4.7719      2.00000
     10       6.5554      1.72292
     11       7.0120     -0.02897
     12       8.0026     -0.00000
     13       8.7286     -0.00000
     14       9.8541     -0.00000
     15      10.6980     -0.00000
     16      11.1551     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4207      2.00000
      2      -2.6841      2.00000
      3      -2.2300      2.00000
      4      -1.6752      2.00000
      5       2.0571      2.00000
      6       2.4644      2.00000
      7       3.2292      2.00000
      8       3.4361      2.00000
      9       4.9503      2.00000
     10       6.1223      2.00116
     11       7.3954     -0.00000
     12       7.9864     -0.00000
     13      10.1021     -0.00000
     14      10.9660     -0.00000
     15      11.3944     -0.00000
     16      11.6839     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8021      2.00000
      2      -2.8021      2.00000
      3      -2.1236      2.00000
      4      -2.1236      2.00000
      5       2.3789      2.00000
      6       2.3789      2.00000
      7       2.6634      2.00000
      8       2.6634      2.00000
      9       5.5307      2.00000
     10       5.5307      2.00000
     11       7.7691     -0.00000
     12       7.7691     -0.00000
     13      11.0966     -0.00000
     14      11.0966     -0.00000
     15      11.4234     -0.00000
     16      11.4234     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7349      2.00000
      2      -3.9686      2.00000
      3      -0.9955      2.00000
      4      -0.8079      2.00000
      5       3.6808      2.00000
      6       4.2269      2.00000
      7       4.5650      2.00000
      8       4.9096      2.00000
      9       5.5126      2.00000
     10       6.4293      2.06662
     11       7.5867     -0.00000
     12       8.1752     -0.00000
     13       8.6996     -0.00000
     14       8.8308     -0.00000
     15       8.9510     -0.00000
     16       8.9629     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6201      2.00000
      2      -3.8557      2.00000
      3      -1.1008      2.00000
      4      -0.8555      2.00000
      5       3.2399      2.00000
      6       3.8159      2.00000
      7       3.8586      2.00000
      8       5.5582      2.00000
      9       6.3400      2.04970
     10       6.5879      1.51471
     11       7.3736     -0.00000
     12       7.5454     -0.00000
     13       7.6068     -0.00000
     14       8.4297     -0.00000
     15      10.0275     -0.00000
     16      10.2413     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2801      2.00000
      2      -3.5226      2.00000
      3      -1.5008      2.00000
      4      -1.0801      2.00000
      5       2.6491      2.00000
      6       3.0167      2.00000
      7       4.1211      2.00000
      8       5.3904      2.00000
      9       5.5406      2.00000
     10       6.6941      0.65455
     11       6.9086     -0.06999
     12       7.5485     -0.00000
     13       8.3204     -0.00000
     14       8.6730     -0.00000
     15      10.9041     -0.00000
     16      11.1851     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7307      2.00000
      2      -2.9903      2.00000
      3      -2.2058      2.00000
      4      -1.6032      2.00000
      5       2.7160      2.00000
      6       2.8801      2.00000
      7       4.2300      2.00000
      8       4.2484      2.00000
      9       4.8002      2.00000
     10       6.1570      2.00257
     11       7.1703     -0.00153
     12       8.0531     -0.00000
     13       8.5905     -0.00000
     14       9.8338     -0.00000
     15      10.4405     -0.00000
     16      11.5166     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0101      2.00000
      2      -3.0101      2.00000
      3      -2.3100      2.00000
      4      -2.3100      2.00000
      5       3.2737      2.00000
      6       3.2737      2.00000
      7       3.4117      2.00000
      8       3.4117      2.00000
      9       5.3982      2.00000
     10       5.3982      2.00000
     11       7.6766     -0.00000
     12       7.6766     -0.00000
     13       9.5087     -0.00000
     14       9.5087     -0.00000
     15      10.8752     -0.00000
     16      10.8752     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9722      2.00000
      2      -4.2779      2.00000
      3      -0.2160      2.00000
      4       0.0301      2.00000
      5       3.5630      2.00000
      6       3.9349      2.00000
      7       3.9600      2.00000
      8       4.5439      2.00000
      9       4.7709      2.00000
     10       6.0171      2.00007
     11       7.9238     -0.00000
     12       8.6692     -0.00000
     13       9.2696     -0.00000
     14       9.3247     -0.00000
     15       9.9766     -0.00000
     16      10.0486     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8550      2.00000
      2      -4.1617      2.00000
      3      -0.5148      2.00000
      4      -0.1660      2.00000
      5       3.4080      2.00000
      6       3.6542      2.00000
      7       3.8711      2.00000
      8       4.6608      2.00000
      9       5.6496      2.00000
     10       6.1518      2.00229
     11       7.6817     -0.00000
     12       8.4717     -0.00000
     13       8.5429     -0.00000
     14       9.1545     -0.00000
     15       9.8223     -0.00000
     16      10.3938     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5064      2.00000
      2      -3.8163      2.00000
      3      -1.2889      2.00000
      4      -0.7670      2.00000
      5       3.3758      2.00000
      6       3.4890      2.00000
      7       4.0858      2.00000
      8       5.2741      2.00000
      9       6.0499      2.00018
     10       6.5182      1.89806
     11       7.1338     -0.00347
     12       7.4790     -0.00000
     13       7.7187     -0.00000
     14       8.7752     -0.00000
     15       9.7948     -0.00000
     16      10.9078     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9363      2.00000
      2      -3.2539      2.00000
      3      -2.2479      2.00000
      4      -1.6256      2.00000
      5       3.7023      2.00000
      6       3.8607      2.00000
      7       4.5971      2.00000
      8       5.3020      2.00000
      9       5.3965      2.00000
     10       6.2180      2.00884
     11       6.8425     -0.03859
     12       7.2136     -0.00053
     13       8.0951     -0.00000
     14       8.3145     -0.00000
     15       8.7908     -0.00000
     16      10.1611     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1672      2.00000
      2      -3.1672      2.00000
      3      -2.5020      2.00000
      4      -2.5020      2.00000
      5       4.3469      2.00000
      6       4.3469      2.00000
      7       4.5995      2.00000
      8       4.5995      2.00000
      9       5.4118      2.00000
     10       5.4118      2.00000
     11       7.3808     -0.00000
     12       7.3808     -0.00000
     13       7.9264     -0.00000
     14       7.9264     -0.00000
     15       9.1339     -0.00000
     16       9.1339     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.750 -67.272   0.032   0.002  -0.000   0.052   0.003  -0.000
-67.272 116.275  -0.053  -0.003   0.000  -0.085  -0.005   0.000
  0.032  -0.053   9.181  -0.000  -0.000  14.622  -0.000  -0.000
  0.002  -0.003  -0.000   9.183  -0.000  -0.000  14.624  -0.000
 -0.000   0.000  -0.000  -0.000   9.183  -0.000  -0.000  14.623
  0.052  -0.085  14.622  -0.000  -0.000  23.295  -0.000  -0.000
  0.003  -0.005  -0.000  14.624  -0.000  -0.000  23.298  -0.000
 -0.000   0.000  -0.000  -0.000  14.623  -0.000  -0.000  23.297
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
 -0.000   0.000   0.000   0.004  -0.000   0.000   0.007  -0.000
  0.000  -0.001  -0.003   0.000   0.000  -0.004   0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001  -0.002  -0.005   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.970   0.007  -0.104  -0.011   0.000   0.018   0.003   0.000   0.000  -0.001  -0.006   0.000   0.002
  0.007   0.006   0.048   0.003   0.000  -0.012  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.104   0.048   2.683  -0.021   0.000  -0.672   0.011  -0.000   0.000   0.010  -0.051   0.000  -0.009
 -0.011   0.003  -0.021   2.415   0.000   0.010  -0.584   0.000   0.000   0.035  -0.003  -0.000  -0.001
  0.000   0.000   0.000   0.000   2.727  -0.000   0.000  -0.707   0.120   0.000   0.000   0.006   0.000
  0.018  -0.012  -0.672   0.010   0.000   0.199  -0.004  -0.000   0.000  -0.003   0.013  -0.000   0.002
  0.003  -0.001   0.011  -0.584   0.000  -0.004   0.168   0.000   0.000  -0.008   0.001  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.707   0.000   0.000   0.214  -0.030   0.000   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.120   0.000   0.000  -0.030   0.020  -0.000   0.000  -0.001   0.000
 -0.001  -0.000   0.010   0.035   0.000  -0.003  -0.008   0.000   0.000   0.006   0.001   0.000   0.000
 -0.006   0.000  -0.051  -0.003   0.000   0.013   0.001   0.000   0.000   0.001   0.020   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.006   0.000   0.000  -0.001  -0.001   0.000   0.000   0.005   0.000
  0.002   0.000  -0.009  -0.001  -0.000   0.002   0.001   0.000   0.000   0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1109: real time    0.1109
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.66555    -7.66555    -7.66555
  Ewald    -205.34598  -220.89625  -220.67685    -0.00000    -4.31106    -0.00000
  Hartree    10.27750     5.13558     9.00234    -0.00000    -0.82006    -0.00000
  E(xc)     -80.08536   -80.09261   -79.68802    -0.00000    -0.07554     0.00000
  Local    -112.63593   -93.69930   -97.99302     0.00000     4.38358    -0.00000
  n-local   332.25875   332.30315   328.98159    -0.13263     0.32830    -0.90274
  augment   -68.58997   -68.87368   -68.44360     0.00000    -0.17256     0.00000
  Kinetic   131.85478   134.34504   136.12836     0.85385     0.76454    -0.28160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06825     0.55638    -0.35474     0.00000     0.09719     0.00000
  in kB       0.87905     7.16571    -4.56880     0.00000     1.25177     0.00000
  external pressure =        1.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.40
      direct lattice vectors                 reciprocal lattice vectors
     4.337685472  0.000000000  0.000000000     0.230537693  0.000000000  0.000000000
     0.000000000  4.470626019 -0.715186994     0.000000000  0.222000355 -0.010513942
     0.000000000  0.301529026  6.366741268     0.000000000  0.024937682  0.155885173

  length of vectors
     4.337685472  4.527470534  6.373877480     0.230537693  0.222249186  0.157867271


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E-13 0.894E+01 -.156E+01   0.668E-14 -.134E+02 0.125E+01   0.139E-16 0.431E+01 0.346E+00   0.180E-14 0.662E-04 0.207E-03
   -.188E-13 -.845E+01 -.256E+01   -.490E-14 0.121E+02 0.265E+01   -.139E-16 -.352E+01 -.154E+00   -.184E-14 -.958E-04 -.574E-04
   -.363E-13 0.845E+01 0.256E+01   0.455E-14 -.121E+02 -.265E+01   0.139E-16 0.352E+01 0.154E+00   0.157E-14 0.958E-04 0.574E-04
   -.163E-13 -.894E+01 0.156E+01   -.538E-14 0.134E+02 -.125E+01   -.139E-16 -.431E+01 -.346E+00   -.212E-14 -.662E-04 -.207E-03
 -----------------------------------------------------------------------------------------------
   -.103E-12 0.730E-06 0.171E-04   0.938E-15 0.000E+00 -.888E-15   0.000E+00 0.888E-15 0.000E+00   -.595E-15 0.361E-09 0.193E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25326      3.55821      4.08028         0.000000     -0.108012      0.036641
      1.08442      1.04522      4.76894         0.000000      0.089058     -0.061357
      3.25326      3.72693      0.88261         0.000000     -0.089058      0.061357
      1.08442      1.21395      1.57127         0.000000      0.108012     -0.036641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.24992156 eV

  energy  without entropy=      -16.24774313  energy(sigma->0) =      -16.24919542
 
 d Force = 0.2396169E-04[-0.423E-03, 0.471E-03]  d Energy = 0.5424204E-03-0.518E-03
 d Force =-0.3189583E+00[-0.323E+00,-0.315E+00]  d Ewald  =-0.9063223E+00 0.587E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0169: real time    0.0170
     LOOP+:  cpu time    4.7526: real time    4.8404


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0043: real time    0.0061
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8810: real time    0.8833
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8971: real time    0.9011

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.5406343E-02  (-0.3140778E-01)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2015965 magnetization 

 Broyden mixing:
  rms(total) = 0.18313E-01    rms(broyden)= 0.18312E-01
  rms(prec ) = 0.35629E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62284129
  Ewald energy   TEWEN  =      -645.39848034
  -Hartree energ DENC   =       -24.56837941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75448690
  PAW double counting   =      1136.37590788     -920.75014914
  entropy T*S    EENTRO =        -0.00189541
  eigenvalues    EBANDS =        29.66221375
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25532731 eV

  energy without entropy =      -16.25343190  energy(sigma->0) =      -16.25469550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0047: real time    1.0055
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0193: real time    1.0294

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.4148761E-04  (-0.1018826E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.2028333 magnetization 

 Broyden mixing:
  rms(total) = 0.12044E-01    rms(broyden)= 0.12044E-01
  rms(prec ) = 0.22168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3540
  1.3540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62284129
  Ewald energy   TEWEN  =      -645.39848034
  -Hartree energ DENC   =       -24.69932305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76428384
  PAW double counting   =      1136.03062874     -920.40563502
  entropy T*S    EENTRO =        -0.00189609
  eigenvalues    EBANDS =        29.80376152
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25528582 eV

  energy without entropy =      -16.25338973  energy(sigma->0) =      -16.25465379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9727: real time    0.9737
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9867: real time    0.9974

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.5112700E-03  (-0.9676659E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1997382 magnetization 

 Broyden mixing:
  rms(total) = 0.28971E-02    rms(broyden)= 0.28971E-02
  rms(prec ) = 0.50340E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5984
  0.9453  2.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62284129
  Ewald energy   TEWEN  =      -645.39848034
  -Hartree energ DENC   =       -24.84915605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77929841
  PAW double counting   =      1130.28194588     -914.65748702
  entropy T*S    EENTRO =        -0.00190956
  eigenvalues    EBANDS =        29.96966868
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25477455 eV

  energy without entropy =      -16.25286499  energy(sigma->0) =      -16.25413803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0120
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    1.0002: real time    1.0018
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0142: real time    1.0257

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.1234000E-04  (-0.7883614E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1989108 magnetization 

 Broyden mixing:
  rms(total) = 0.20203E-02    rms(broyden)= 0.20203E-02
  rms(prec ) = 0.24265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8821
  1.0809  2.3786  2.1869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62284129
  Ewald energy   TEWEN  =      -645.39848034
  -Hartree energ DENC   =       -24.87867132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78284625
  PAW double counting   =      1130.00612204     -914.37982266
  entropy T*S    EENTRO =        -0.00191055
  eigenvalues    EBANDS =        30.00090461
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25476221 eV

  energy without entropy =      -16.25285166  energy(sigma->0) =      -16.25412536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6951: real time    0.7044
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6998: real time    0.7184

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.1646471E-06  (-0.6136456E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1989108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.62284129
  Ewald energy   TEWEN  =      -645.39848034
  -Hartree energ DENC   =       -24.88200658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.78347177
  PAW double counting   =      1131.84702885     -916.21828084
  entropy T*S    EENTRO =        -0.00190944
  eigenvalues    EBANDS =        30.00241582
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25476205 eV

  energy without entropy =      -16.25285260  energy(sigma->0) =      -16.25412556


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2747       2 -86.3326       3 -86.3326       4 -86.2747
 
 
 
 E-fermi :   6.5946     XC(G=0):  -9.3994     alpha+bet :-11.4468


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5838      2.00000
      2      -3.4557      2.00000
      3      -0.5726      2.00000
      4       0.9826      2.00000
      5       1.9686      2.00000
      6       3.3577      2.00000
      7       3.3597      2.00000
      8       4.6315      2.00000
      9       5.0823      2.00000
     10       5.6571      2.00000
     11       8.2677     -0.00000
     12       9.4443     -0.00000
     13       9.6959     -0.00000
     14       9.9498     -0.00000
     15      10.8289     -0.00000
     16      10.9222     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4665      2.00000
      2      -3.3377      2.00000
      3      -0.9498      2.00000
      4       0.9193      2.00000
      5       1.7462      2.00000
      6       3.4507      2.00000
      7       3.5025      2.00000
      8       4.6815      2.00000
      9       5.2796      2.00000
     10       5.5218      2.00000
     11       8.5508     -0.00000
     12       9.2419     -0.00000
     13       9.5413     -0.00000
     14       9.9759     -0.00000
     15      10.1993     -0.00000
     16      10.7139     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1173      2.00000
      2      -2.9861      2.00000
      3      -1.8257      2.00000
      4       0.2952      2.00000
      5       1.7807      2.00000
      6       3.7927      2.00000
      7       3.8825      2.00000
      8       4.4463      2.00000
      9       5.5216      2.00000
     10       5.6951      2.00000
     11       8.0302     -0.00000
     12       8.0473     -0.00000
     13       9.7862     -0.00000
     14       9.8049     -0.00000
     15       9.9207     -0.00000
     16      10.8395     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5450      2.00000
      2      -2.8327      2.00000
      3      -2.4093      2.00000
      4      -0.6859      2.00000
      5       2.2539      2.00000
      6       3.7309      2.00000
      7       4.3520      2.00000
      8       4.4187      2.00000
      9       5.9070      2.00001
     10       6.0883      2.00201
     11       6.9816     -0.01961
     12       7.0027     -0.01401
     13       8.8674     -0.00000
     14       8.9347     -0.00000
     15      10.2828     -0.00000
     16      11.1358     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7695      2.00000
      2      -3.7695      2.00000
      3      -1.6274      2.00000
      4      -1.6274      2.00000
      5       2.9395      2.00000
      6       2.9395      2.00000
      7       4.7910      2.00000
      8       4.7910      2.00000
      9       5.9786      2.00012
     10       5.9786      2.00012
     11       6.7012      0.22468
     12       6.7012      0.22468
     13       8.4088     -0.00000
     14       8.4088     -0.00000
     15      10.7920     -0.00000
     16      10.7920     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4899      2.00000
      2      -3.3702      2.00000
      3      -0.9548      2.00000
      4       0.9419      2.00000
      5       1.6927      2.00000
      6       3.4719      2.00000
      7       3.6245      2.00000
      8       4.8824      2.00000
      9       5.1894      2.00000
     10       5.6333      2.00000
     11       8.3473     -0.00000
     12       9.2909     -0.00000
     13       9.4778     -0.00000
     14       9.7360     -0.00000
     15      10.4711     -0.00000
     16      10.6803     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3736      2.00000
      2      -3.2528      2.00000
      3      -1.2043      2.00000
      4       0.8135      2.00000
      5       1.6708      2.00000
      6       2.8983      2.00000
      7       4.3717      2.00000
      8       4.4408      2.00000
      9       5.1536      2.00000
     10       6.1347      2.00540
     11       7.7825     -0.00000
     12       9.3216     -0.00000
     13       9.5045     -0.00000
     14       9.6534     -0.00000
     15      10.1808     -0.00000
     16      10.8405     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0275      2.00000
      2      -2.9036      2.00000
      3      -1.8978      2.00000
      4       0.2320      2.00000
      5       1.8591      2.00000
      6       2.7385      2.00000
      7       4.1641      2.00000
      8       4.7943      2.00000
      9       5.0613      2.00000
     10       6.4124      2.02660
     11       6.9520     -0.02988
     12       8.7357     -0.00000
     13       9.5244     -0.00000
     14       9.7743     -0.00000
     15      10.1429     -0.00000
     16      11.1192     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4628      2.00000
      2      -2.8086      2.00000
      3      -2.3330      2.00000
      4      -0.6624      2.00000
      5       2.3304      2.00000
      6       3.0847      2.00000
      7       3.7077      2.00000
      8       4.7029      2.00000
      9       4.9157      2.00000
     10       6.1888      2.01454
     11       6.8586     -0.06848
     12       8.5503     -0.00000
     13       8.6774     -0.00000
     14      10.0099     -0.00000
     15      10.2534     -0.00000
     16      10.7331     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7046      2.00000
      2      -3.7046      2.00000
      3      -1.5662      2.00000
      4      -1.5662      2.00000
      5       2.9870      2.00000
      6       2.9870      2.00000
      7       3.7980      2.00000
      8       3.7980      2.00000
      9       5.5568      2.00000
     10       5.5568      2.00000
     11       7.5201     -0.00000
     12       7.5201     -0.00000
     13       9.3846     -0.00000
     14       9.3846     -0.00000
     15      10.5502     -0.00000
     16      10.5502     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2202      2.00000
      2      -3.1299      2.00000
      3      -1.7628      2.00000
      4       0.3989      2.00000
      5       1.6740      2.00000
      6       3.7999      2.00000
      7       4.2671      2.00000
      8       4.5664      2.00000
      9       5.4900      2.00000
     10       6.2401      2.03102
     11       7.9306     -0.00000
     12       8.1253     -0.00000
     13       9.4888     -0.00000
     14       9.6957     -0.00000
     15       9.8419     -0.00000
     16      10.7963     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1067      2.00000
      2      -3.0147      2.00000
      3      -1.8396      2.00000
      4       0.3223      2.00000
      5       1.7777      2.00000
      6       2.7973      2.00000
      7       4.2827      2.00000
      8       4.8114      2.00000
      9       5.3360      2.00000
     10       6.5773      1.14584
     11       7.0806     -0.00315
     12       8.6508     -0.00000
     13       9.4392     -0.00000
     14       9.6374     -0.00000
     15      10.0923     -0.00000
     16      11.1315     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7713      2.00000
      2      -2.6739      2.00000
      3      -2.1546      2.00000
      4       0.0022      2.00000
      5       2.0655      2.00000
      6       2.1103      2.00000
      7       3.6791      2.00000
      8       4.4407      2.00000
      9       4.7575      2.00000
     10       6.4688      1.86525
     11       7.1679     -0.00039
     12       8.9949     -0.00000
     13       9.3689     -0.00000
     14      10.0868     -0.00000
     15      10.5590     -0.00000
     16      11.7642     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2321      2.00000
      2      -2.7771      2.00000
      3      -2.1211      2.00000
      4      -0.6295      2.00000
      5       2.0533      2.00000
      6       2.5511      2.00000
      7       3.4680      2.00000
      8       3.5872      2.00000
      9       4.1238      2.00000
     10       5.3979      2.00000
     11       8.2374     -0.00000
     12       9.2323     -0.00000
     13       9.9446     -0.00000
     14      10.2263     -0.00000
     15      10.3817     -0.00000
     16      11.2082     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5332      2.00000
      2      -3.5332      2.00000
      3      -1.4058      2.00000
      4      -1.4058      2.00000
      5       2.5913      2.00000
      6       2.5913      2.00000
      7       3.1159      2.00000
      8       3.1159      2.00000
      9       4.4874      2.00000
     10       4.4874      2.00000
     11       9.2855     -0.00000
     12       9.2855     -0.00000
     13       9.6360     -0.00000
     14       9.6360     -0.00000
     15      11.0563     -0.00000
     16      11.0563     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8347      2.00000
      2      -2.8500      2.00000
      3      -2.5146      2.00000
      4      -0.3407      2.00000
      5       2.0384      2.00000
      6       3.9046      2.00000
      7       4.2683      2.00000
      8       5.0445      2.00000
      9       5.8845      2.00001
     10       6.9601     -0.02678
     11       7.0911     -0.00250
     12       7.1493     -0.00063
     13       8.8993     -0.00000
     14       8.9370     -0.00000
     15       9.7905     -0.00000
     16      11.3160     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7264      2.00000
      2      -2.7530      2.00000
      3      -2.4865      2.00000
      4      -0.3278      2.00000
      5       2.1279      2.00000
      6       3.0769      2.00000
      7       3.8798      2.00000
      8       4.8747      2.00000
      9       5.2439      2.00000
     10       6.6005      0.94990
     11       7.0734     -0.00367
     12       8.6071     -0.00000
     13       8.8499     -0.00000
     14       9.6537     -0.00000
     15      10.2046     -0.00000
     16      11.0538     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4101      2.00000
      2      -2.6166      2.00000
      3      -2.3252      2.00000
      4      -0.3709      2.00000
      5       1.9734      2.00000
      6       2.3854      2.00000
      7       3.5493      2.00000
      8       3.8030      2.00000
      9       4.1017      2.00000
     10       5.6782      2.00000
     11       8.3569     -0.00000
     12       9.1253     -0.00000
     13      10.0531     -0.00000
     14      10.2693     -0.00000
     15      10.5050     -0.00000
     16      11.1529     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9186      2.00000
      2      -2.8301      2.00000
      3      -1.8443      2.00000
      4      -0.6617      2.00000
      5       1.5113      2.00000
      6       2.5627      2.00000
      7       2.7620      2.00000
      8       3.2465      2.00000
      9       3.8405      2.00000
     10       4.5015      2.00000
     11       8.7629     -0.00000
     12       9.5324     -0.00000
     13       9.8728     -0.00000
     14      10.9256     -0.00000
     15      11.4869     -0.00000
     16      11.6513     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.3341      2.00000
      2      -3.3341      2.00000
      3      -1.2242      2.00000
      4      -1.2242      2.00000
      5       1.7626      2.00000
      6       1.7626      2.00000
      7       3.1645      2.00000
      8       3.1645      2.00000
      9       3.7798      2.00000
     10       3.7798      2.00000
     11       8.9251     -0.00000
     12       8.9251     -0.00000
     13      10.9889     -0.00000
     14      10.9889     -0.00000
     15      11.4019     -0.00000
     16      11.4019     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5896      2.00000
      2      -3.0311      2.00000
      3      -2.5330      2.00000
      4      -0.6930      2.00000
      5       2.3140      2.00000
      6       3.5164      2.00000
      7       4.5663      2.00000
      8       5.7255      2.00000
      9       6.0631      2.00111
     10       6.2033      2.01835
     11       6.6531      0.52801
     12       8.0060     -0.00000
     13       8.0571     -0.00000
     14       8.5139     -0.00000
     15       9.8610     -0.00000
     16      11.5473     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4852      2.00000
      2      -2.9767      2.00000
      3      -2.4378      2.00000
      4      -0.6525      2.00000
      5       2.3863      2.00000
      6       3.3489      2.00000
      7       3.5518      2.00000
      8       4.6588      2.00000
      9       5.2072      2.00000
     10       6.6585      0.48905
     11       7.2121     -0.00011
     12       8.1503     -0.00000
     13       9.2496     -0.00000
     14       9.5773     -0.00000
     15      10.0607     -0.00000
     16      11.2171     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1839      2.00000
      2      -2.8764      2.00000
      3      -2.1523      2.00000
      4      -0.5947      2.00000
      5       2.0887      2.00000
      6       2.5660      2.00000
      7       3.2609      2.00000
      8       3.6050      2.00000
      9       4.0058      2.00000
     10       5.2411      2.00000
     11       9.1732     -0.00000
     12       9.2276     -0.00000
     13       9.8617     -0.00000
     14      10.0661     -0.00000
     15      10.6298     -0.00000
     16      11.2955     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7313      2.00000
      2      -2.9152      2.00000
      3      -1.6915      2.00000
      4      -0.7148      2.00000
      5       1.4016      2.00000
      6       2.1439      2.00000
      7       2.7629      2.00000
      8       3.4900      2.00000
      9       3.5338      2.00000
     10       4.1311      2.00000
     11       8.6688     -0.00000
     12       9.1938     -0.00000
     13      10.9093     -0.00000
     14      11.1122     -0.00000
     15      11.2302     -0.00000
     16      11.7931     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2405      2.00000
      2      -3.2405      2.00000
      3      -1.1417      2.00000
      4      -1.1417      2.00000
      5       1.4609      2.00000
      6       1.4609      2.00000
      7       3.0801      2.00000
      8       3.0801      2.00000
      9       3.6315      2.00000
     10       3.6315      2.00000
     11       8.6611     -0.00000
     12       8.6611     -0.00000
     13      11.3585     -0.00000
     14      11.3585     -0.00000
     15      11.9177     -0.00000
     16      11.9177     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4513      2.00000
      2      -3.7974      2.00000
      3      -0.4441      2.00000
      4       1.0706      2.00000
      5       2.1477      2.00000
      6       3.4025      2.00000
      7       3.4808      2.00000
      8       4.6442      2.00000
      9       4.8524      2.00000
     10       6.1667      2.00993
     11       7.9395     -0.00000
     12       8.3742     -0.00000
     13       9.6669     -0.00000
     14      10.0530     -0.00000
     15      10.9020     -0.00000
     16      10.9572     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3340      2.00000
      2      -3.6797      2.00000
      3      -0.8196      2.00000
      4       0.7790      2.00000
      5       2.1536      2.00000
      6       3.4747      2.00000
      7       3.6702      2.00000
      8       4.6849      2.00000
      9       5.1188      2.00000
     10       5.9535      2.00006
     11       8.0512     -0.00000
     12       8.6586     -0.00000
     13       9.3659     -0.00000
     14       9.8447     -0.00000
     15      10.3213     -0.00000
     16      10.6602     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9847      2.00000
      2      -3.3290      2.00000
      3      -1.6939      2.00000
      4      -0.0369      2.00000
      5       2.3905      2.00000
      6       3.7976      2.00000
      7       4.0827      2.00000
      8       4.8812      2.00000
      9       5.4453      2.00000
     10       5.6101      2.00000
     11       8.0121     -0.00000
     12       8.2164     -0.00000
     13       8.4744     -0.00000
     14       9.2819     -0.00000
     15       9.9423     -0.00000
     16      10.6351     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4123      2.00000
      2      -2.7547      2.00000
      3      -2.6995      2.00000
      4      -1.0352      2.00000
      5       2.8919      2.00000
      6       4.2379      2.00000
      7       4.4674      2.00000
      8       4.6753      2.00000
      9       5.5983      2.00000
     10       6.0487      2.00078
     11       6.9547     -0.02885
     12       7.2191     -0.00009
     13       8.3426     -0.00000
     14       8.8592     -0.00000
     15       8.9686     -0.00000
     16      10.2211     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6368      2.00000
      2      -3.6368      2.00000
      3      -1.9748      2.00000
      4      -1.9748      2.00000
      5       3.5792      2.00000
      6       3.5792      2.00000
      7       4.8921      2.00000
      8       4.8921      2.00000
      9       5.9498      2.00005
     10       5.9498      2.00005
     11       6.6529      0.52925
     12       6.6529      0.52925
     13       8.1461     -0.00000
     14       8.1461     -0.00000
     15       9.5565     -0.00000
     16       9.5565     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3390      2.00000
      2      -3.7511      2.00000
      3      -0.8908      2.00000
      4       0.9650      2.00000
      5       2.1744      2.00000
      6       3.6152      2.00000
      7       3.7566      2.00000
      8       4.8007      2.00000
      9       4.9246      2.00000
     10       5.8558      2.00000
     11       7.8680     -0.00000
     12       8.4415     -0.00000
     13       9.3008     -0.00000
     14       9.8006     -0.00000
     15      10.5512     -0.00000
     16      10.7774     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2228      2.00000
      2      -3.6336      2.00000
      3      -1.1212      2.00000
      4       0.6852      2.00000
      5       2.2577      2.00000
      6       2.9633      2.00000
      7       4.3793      2.00000
      8       4.5913      2.00000
      9       5.3643      2.00000
     10       5.9294      2.00003
     11       7.7886     -0.00000
     12       7.9753     -0.00000
     13       9.4586     -0.00000
     14       9.6211     -0.00000
     15      10.3829     -0.00000
     16      10.9143     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8774      2.00000
      2      -3.2840      2.00000
      3      -1.7815      2.00000
      4      -0.0675      2.00000
      5       2.5475      2.00000
      6       2.7514      2.00000
      7       4.3892      2.00000
      8       5.0224      2.00000
      9       5.3184      2.00000
     10       6.2207      2.02380
     11       6.8722     -0.06441
     12       8.2669     -0.00000
     13       8.6615     -0.00000
     14       9.7683     -0.00000
     15       9.9729     -0.00000
     16      10.9706     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3143      2.00000
      2      -2.7121      2.00000
      3      -2.6723      2.00000
      4      -1.0206      2.00000
      5       3.0436      2.00000
      6       3.0676      2.00000
      7       4.4238      2.00000
      8       4.7149      2.00000
      9       4.8685      2.00000
     10       6.2203      2.02367
     11       7.0104     -0.01229
     12       8.2081     -0.00000
     13       8.6987     -0.00000
     14       8.9548     -0.00000
     15       9.5396     -0.00000
     16      10.1949     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5598      2.00000
      2      -3.5598      2.00000
      3      -1.9407      2.00000
      4      -1.9407      2.00000
      5       3.6308      2.00000
      6       3.6308      2.00000
      7       3.8573      2.00000
      8       3.8573      2.00000
      9       5.5634      2.00000
     10       5.5634      2.00000
     11       7.7899     -0.00000
     12       7.7899     -0.00000
     13       8.7750     -0.00000
     14       8.7750     -0.00000
     15       9.4816     -0.00000
     16       9.4816     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0540      2.00000
      2      -3.5367      2.00000
      3      -1.7143      2.00000
      4       0.2608      2.00000
      5       2.4255      2.00000
      6       3.9601      2.00000
      7       4.3905      2.00000
      8       4.8754      2.00000
      9       5.1997      2.00000
     10       5.9150      2.00002
     11       7.9401     -0.00000
     12       7.9776     -0.00000
     13       8.1375     -0.00000
     14       9.6827     -0.00000
     15       9.8425     -0.00000
     16      10.9841     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9409      2.00000
      2      -3.4211      2.00000
      3      -1.7791      2.00000
      4       0.1493      2.00000
      5       2.5269      2.00000
      6       2.9188      2.00000
      7       4.2279      2.00000
      8       4.9470      2.00000
      9       5.5458      2.00000
     10       6.5331      1.49420
     11       6.8419     -0.07087
     12       8.0425     -0.00000
     13       8.5884     -0.00000
     14       9.5256     -0.00000
     15      10.4352     -0.00000
     16      11.0666     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6070      2.00000
      2      -3.0786      2.00000
      3      -2.0600      2.00000
      4      -0.2642      2.00000
      5       2.1597      2.00000
      6       2.8308      2.00000
      7       3.6733      2.00000
      8       4.7207      2.00000
      9       4.8519      2.00000
     10       6.4542      1.92134
     11       7.3681     -0.00000
     12       8.2977     -0.00000
     13       8.6228     -0.00000
     14       9.7939     -0.00000
     15      10.6496     -0.00000
     16      11.1623     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0714      2.00000
      2      -2.6467      2.00000
      3      -2.5213      2.00000
      4      -0.9816      2.00000
      5       2.0833      2.00000
      6       3.2704      2.00000
      7       3.5919      2.00000
      8       3.7673      2.00000
      9       4.4348      2.00000
     10       5.3609      2.00000
     11       8.4836     -0.00000
     12       8.7605     -0.00000
     13       9.4378     -0.00000
     14       9.4986     -0.00000
     15      10.3288     -0.00000
     16      10.7270     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3812      2.00000
      2      -3.3812      2.00000
      3      -1.7955      2.00000
      4      -1.7955      2.00000
      5       2.6025      2.00000
      6       2.6025      2.00000
      7       3.8862      2.00000
      8       3.8862      2.00000
      9       4.3996      2.00000
     10       4.3996      2.00000
     11       9.1948     -0.00000
     12       9.1948     -0.00000
     13       9.5516     -0.00000
     14       9.5516     -0.00000
     15      10.1533     -0.00000
     16      10.1533     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6662      2.00000
      2      -3.2143      2.00000
      3      -2.4836      2.00000
      4      -0.5561      2.00000
      5       2.8212      2.00000
      6       4.2658      2.00000
      7       4.4311      2.00000
      8       5.2700      2.00000
      9       5.6023      2.00000
     10       6.6355      0.66208
     11       7.0055     -0.01336
     12       7.1329     -0.00094
     13       8.2020     -0.00000
     14       8.8315     -0.00000
     15       8.9686     -0.00000
     16      11.0413     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5584      2.00000
      2      -3.1031      2.00000
      3      -2.4643      2.00000
      4      -0.5564      2.00000
      5       2.8887      2.00000
      6       3.2330      2.00000
      7       4.2590      2.00000
      8       4.6281      2.00000
      9       5.2813      2.00000
     10       6.7553      0.01819
     11       6.9827     -0.01930
     12       8.0946     -0.00000
     13       8.4481     -0.00000
     14       8.8300     -0.00000
     15      10.3171     -0.00000
     16      10.9344     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2441      2.00000
      2      -2.7821      2.00000
      3      -2.4684      2.00000
      4      -0.6428      2.00000
      5       2.0882      2.00000
      6       3.0414      2.00000
      7       3.6289      2.00000
      8       3.8091      2.00000
      9       4.4191      2.00000
     10       5.5745      2.00000
     11       8.4666     -0.00000
     12       8.6206     -0.00000
     13       9.5470     -0.00000
     14      10.0121     -0.00000
     15      10.5069     -0.00000
     16      10.8111     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7579      2.00000
      2      -2.7101      2.00000
      3      -2.2373      2.00000
      4      -0.9974      2.00000
      5       1.5858      2.00000
      6       2.5970      2.00000
      7       3.0585      2.00000
      8       3.6906      2.00000
      9       4.3017      2.00000
     10       4.3707      2.00000
     11       8.7735     -0.00000
     12       9.3714     -0.00000
     13       9.8616     -0.00000
     14      10.0996     -0.00000
     15      10.7602     -0.00000
     16      11.5174     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1862      2.00000
      2      -3.1862      2.00000
      3      -1.6031      2.00000
      4      -1.6031      2.00000
      5       1.8120      2.00000
      6       1.8120      2.00000
      7       3.4618      2.00000
      8       3.4618      2.00000
      9       4.0498      2.00000
     10       4.0498      2.00000
     11       9.0179     -0.00000
     12       9.0179     -0.00000
     13      10.0483     -0.00000
     14      10.0483     -0.00000
     15      11.3877     -0.00000
     16      11.3877     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4640      2.00000
      2      -3.0143      2.00000
      3      -2.7285      2.00000
      4      -1.0635      2.00000
      5       2.8749      2.00000
      6       4.2464      2.00000
      7       4.6798      2.00000
      8       5.8396      2.00000
      9       5.8959      2.00001
     10       6.3392      2.07013
     11       6.7434      0.05134
     12       7.4433     -0.00000
     13       7.9710     -0.00000
     14       8.2435     -0.00000
     15       8.6405     -0.00000
     16      10.5062     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3594      2.00000
      2      -2.9262      2.00000
      3      -2.6680      2.00000
      4      -1.0245      2.00000
      5       2.9309      2.00000
      6       3.4918      2.00000
      7       4.2503      2.00000
      8       4.7359      2.00000
      9       5.0321      2.00000
     10       6.4092      2.03160
     11       7.3151     -0.00000
     12       8.2344     -0.00000
     13       8.5534     -0.00000
     14       8.9956     -0.00000
     15       9.7126     -0.00000
     16      10.4863     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0576      2.00000
      2      -2.7566      2.00000
      3      -2.4552      2.00000
      4      -0.9677      2.00000
      5       2.1861      2.00000
      6       3.1006      2.00000
      7       3.3539      2.00000
      8       3.8097      2.00000
      9       4.3573      2.00000
     10       4.9797      2.00000
     11       8.7586     -0.00000
     12       9.3254     -0.00000
     13       9.8680     -0.00000
     14       9.9626     -0.00000
     15      10.2981     -0.00000
     16      10.8853     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6037      2.00000
      2      -2.7809      2.00000
      3      -2.0166      2.00000
      4      -1.0762      2.00000
      5       1.5045      2.00000
      6       2.2488      2.00000
      7       2.8728      2.00000
      8       3.6235      2.00000
      9       3.9086      2.00000
     10       4.3034      2.00000
     11       8.8618     -0.00000
     12       9.5643     -0.00000
     13       9.8660     -0.00000
     14      10.5832     -0.00000
     15      11.1620     -0.00000
     16      11.5178     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1102      2.00000
      2      -3.1102      2.00000
      3      -1.4801      2.00000
      4      -1.4801      2.00000
      5       1.5630      2.00000
      6       1.5630      2.00000
      7       3.0189      2.00000
      8       3.0189      2.00000
      9       4.0805      2.00000
     10       4.0805      2.00000
     11       9.0424     -0.00000
     12       9.0424     -0.00000
     13      10.2000     -0.00000
     14      10.2000     -0.00000
     15      12.0006     -0.00000
     16      12.0006     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7444      2.00000
      2      -3.0413      2.00000
      3      -2.3622      2.00000
      4      -0.8597      2.00000
      5       2.5021      2.00000
      6       4.3430      2.00000
      7       4.7945      2.00000
      8       5.1574      2.00000
      9       5.7548      2.00000
     10       6.9740     -0.02200
     11       7.2147     -0.00011
     12       7.2861     -0.00001
     13       8.2977     -0.00000
     14       8.5260     -0.00000
     15       8.9004     -0.00000
     16      10.1505     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6353      2.00000
      2      -2.9320      2.00000
      3      -2.3534      2.00000
      4      -0.8367      2.00000
      5       2.5871      2.00000
      6       3.1645      2.00000
      7       4.6483      2.00000
      8       4.8578      2.00000
      9       5.4238      2.00000
     10       6.5446      1.40861
     11       6.8192     -0.06728
     12       8.4159     -0.00000
     13       8.8836     -0.00000
     14       9.0087     -0.00000
     15       9.8556     -0.00000
     16      10.1941     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3165      2.00000
      2      -2.6174      2.00000
      3      -2.3959      2.00000
      4      -0.8368      2.00000
      5       2.0591      2.00000
      6       2.8848      2.00000
      7       3.5110      2.00000
      8       3.9810      2.00000
      9       4.7456      2.00000
     10       5.2907      2.00000
     11       8.3182     -0.00000
     12       9.0351     -0.00000
     13       9.7185     -0.00000
     14      10.1552     -0.00000
     15      10.3176     -0.00000
     16      10.8279     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8189      2.00000
      2      -2.6865      2.00000
      3      -2.1085      2.00000
      4      -1.0418      2.00000
      5       1.6385      2.00000
      6       2.7280      2.00000
      7       2.9650      2.00000
      8       3.3299      2.00000
      9       4.1196      2.00000
     10       4.4823      2.00000
     11       9.1137     -0.00000
     12       9.5943     -0.00000
     13       9.8604     -0.00000
     14      10.3283     -0.00000
     15      10.8606     -0.00000
     16      11.5336     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2201      2.00000
      2      -3.2201      2.00000
      3      -1.5267      2.00000
      4      -1.5267      2.00000
      5       1.9225      2.00000
      6       1.9225      2.00000
      7       3.1522      2.00000
      8       3.1522      2.00000
      9       4.0162      2.00000
     10       4.0162      2.00000
     11       9.4027     -0.00000
     12       9.4027     -0.00000
     13      10.3958     -0.00000
     14      10.3958     -0.00000
     15      11.0073     -0.00000
     16      11.0073     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1231      2.00000
      2      -3.3820      2.00000
      3      -1.5500      2.00000
      4      -0.1519      2.00000
      5       2.1780      2.00000
      6       3.8835      2.00000
      7       4.2772      2.00000
      8       5.3355      2.00000
      9       5.6082      2.00000
     10       6.0901      2.00209
     11       8.0491     -0.00000
     12       8.3556     -0.00000
     13       8.5993     -0.00000
     14       9.1853     -0.00000
     15       9.4038     -0.00000
     16      10.3432     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0091      2.00000
      2      -3.2683      2.00000
      3      -1.6392      2.00000
      4      -0.2021      2.00000
      5       2.2783      2.00000
      6       2.8955      2.00000
      7       4.3371      2.00000
      8       5.2964      2.00000
      9       5.5411      2.00000
     10       6.7595      0.00800
     11       7.0250     -0.00950
     12       8.1437     -0.00000
     13       8.6998     -0.00000
     14       9.5895     -0.00000
     15      10.0141     -0.00000
     16      10.5884     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6721      2.00000
      2      -2.9323      2.00000
      3      -1.9898      2.00000
      4      -0.4407      2.00000
      5       2.2097      2.00000
      6       2.6137      2.00000
      7       3.5116      2.00000
      8       4.8998      2.00000
      9       5.1674      2.00000
     10       6.0924      2.00220
     11       7.1315     -0.00098
     12       8.9298     -0.00000
     13       9.0036     -0.00000
     14       9.8208     -0.00000
     15      10.6144     -0.00000
     16      10.8239     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1290      2.00000
      2      -2.6453      2.00000
      3      -2.3943      2.00000
      4      -0.9824      2.00000
      5       2.2270      2.00000
      6       3.0535      2.00000
      7       3.3949      2.00000
      8       3.7719      2.00000
      9       4.5087      2.00000
     10       4.9893      2.00000
     11       8.1630     -0.00000
     12       9.3368     -0.00000
     13       9.7946     -0.00000
     14      10.1286     -0.00000
     15      10.2383     -0.00000
     16      10.8061     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4215      2.00000
      2      -3.4215      2.00000
      3      -1.7045      2.00000
      4      -1.7045      2.00000
      5       2.7847      2.00000
      6       2.7847      2.00000
      7       3.5674      2.00000
      8       3.5674      2.00000
      9       4.1933      2.00000
     10       4.1933      2.00000
     11       9.2086     -0.00000
     12       9.2086     -0.00000
     13       9.7130     -0.00000
     14       9.7130     -0.00000
     15      10.8190     -0.00000
     16      10.8190     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3761      2.00000
      2      -3.6672      2.00000
      3      -0.7572      2.00000
      4       0.6178      2.00000
      5       2.0658      2.00000
      6       3.5744      2.00000
      7       3.6389      2.00000
      8       4.9975      2.00000
      9       5.2097      2.00000
     10       6.1077      2.00308
     11       8.1287     -0.00000
     12       8.5184     -0.00000
     13       9.5132     -0.00000
     14       9.5235     -0.00000
     15      10.3757     -0.00000
     16      10.5879     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2595      2.00000
      2      -3.5506      2.00000
      3      -1.0257      2.00000
      4       0.4357      2.00000
      5       2.1420      2.00000
      6       3.0262      2.00000
      7       4.2502      2.00000
      8       4.4356      2.00000
      9       5.8663      2.00000
     10       6.0918      2.00218
     11       7.9658     -0.00000
     12       8.3581     -0.00000
     13       9.0519     -0.00000
     14       9.4579     -0.00000
     15      10.3143     -0.00000
     16      10.8622     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9127      2.00000
      2      -3.2042      2.00000
      3      -1.7510      2.00000
      4      -0.1474      2.00000
      5       2.3971      2.00000
      6       2.9446      2.00000
      7       4.0142      2.00000
      8       5.0389      2.00000
      9       5.3216      2.00000
     10       6.4809      1.81083
     11       7.0336     -0.00811
     12       8.2665     -0.00000
     13       8.6722     -0.00000
     14       9.5196     -0.00000
     15      10.3846     -0.00000
     16      11.0088     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3464      2.00000
      2      -2.6815      2.00000
      3      -2.6383      2.00000
      4      -1.0043      2.00000
      5       2.8678      2.00000
      6       3.3359      2.00000
      7       4.1381      2.00000
      8       4.6656      2.00000
      9       4.9460      2.00000
     10       5.9021      2.00001
     11       6.7789     -0.02983
     12       8.4955     -0.00000
     13       8.6046     -0.00000
     14       9.1141     -0.00000
     15      10.1676     -0.00000
     16      10.4509     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5846      2.00000
      2      -3.5846      2.00000
      3      -1.8847      2.00000
      4      -1.8847      2.00000
      5       3.5172      2.00000
      6       3.5172      2.00000
      7       4.0953      2.00000
      8       4.0953      2.00000
      9       5.1246      2.00000
     10       5.1246      2.00000
     11       7.4641     -0.00000
     12       7.4641     -0.00000
     13       9.4677     -0.00000
     14       9.4677     -0.00000
     15       9.6713     -0.00000
     16       9.6713     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0652      2.00000
      2      -4.4609      2.00000
      3      -0.0662      2.00000
      4       0.5203      2.00000
      5       3.5307      2.00000
      6       3.7016      2.00000
      7       3.8298      2.00000
      8       4.2540      2.00000
      9       4.3460      2.00000
     10       5.6769      2.00000
     11       7.6864     -0.00000
     12       8.6395     -0.00000
     13       9.2929     -0.00000
     14       9.7578     -0.00000
     15      10.3319     -0.00000
     16      10.7365     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9479      2.00000
      2      -4.3435      2.00000
      3      -0.4375      2.00000
      4       0.1556      2.00000
      5       3.5855      2.00000
      6       3.7167      2.00000
      7       4.0894      2.00000
      8       4.3001      2.00000
      9       4.6237      2.00000
     10       5.7950      2.00000
     11       7.4792     -0.00000
     12       8.8835     -0.00000
     13       9.4557     -0.00000
     14       9.4977     -0.00000
     15       9.8290     -0.00000
     16      10.2051     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5984      2.00000
      2      -3.9939      2.00000
      3      -1.3075      2.00000
      4      -0.7067      2.00000
      5       3.8491      2.00000
      6       4.0101      2.00000
      7       4.5383      2.00000
      8       4.6159      2.00000
      9       5.1021      2.00000
     10       6.1300      2.00492
     11       6.9022     -0.05186
     12       8.2376     -0.00000
     13       8.6448     -0.00000
     14       8.6840     -0.00000
     15       9.1028     -0.00000
     16       9.4799     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0257      2.00000
      2      -3.4211      2.00000
      3      -2.3127      2.00000
      4      -1.7089      2.00000
      5       4.3479      2.00000
      6       4.5435      2.00000
      7       5.0142      2.00000
      8       5.1636      2.00000
      9       5.5317      2.00000
     10       6.1504      2.00735
     11       6.6712      0.40156
     12       7.2105     -0.00012
     13       7.6657     -0.00000
     14       7.7034     -0.00000
     15       8.2390     -0.00000
     16       8.3760     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2499      2.00000
      2      -3.2499      2.00000
      3      -2.6448      2.00000
      4      -2.6448      2.00000
      5       4.9212      2.00000
      6       4.9212      2.00000
      7       5.2396      2.00000
      8       5.2396      2.00000
      9       5.7580      2.00000
     10       5.7580      2.00000
     11       6.8971     -0.05417
     12       6.8971     -0.05417
     13       7.3694     -0.00000
     14       7.3694     -0.00000
     15       7.6171     -0.00000
     16       7.6171     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9369      2.00000
      2      -4.4166      2.00000
      3      -0.5700      2.00000
      4       0.3386      2.00000
      5       3.6312      2.00000
      6       3.9803      2.00000
      7       4.1195      2.00000
      8       4.4109      2.00000
      9       4.5434      2.00000
     10       5.5946      2.00000
     11       7.1618     -0.00045
     12       8.7192     -0.00000
     13       9.3848     -0.00000
     14       9.5321     -0.00000
     15       9.9141     -0.00000
     16      10.4471     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8208      2.00000
      2      -4.2995      2.00000
      3      -0.7824      2.00000
      4       0.0372      2.00000
      5       3.2618      2.00000
      6       3.7156      2.00000
      7       4.0121      2.00000
      8       5.0109      2.00000
      9       5.1845      2.00000
     10       5.7082      2.00000
     11       7.0550     -0.00536
     12       8.0416     -0.00000
     13       9.1554     -0.00000
     14       9.5039     -0.00000
     15       9.9663     -0.00000
     16      10.2523     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4759      2.00000
      2      -3.9511      2.00000
      3      -1.4102      2.00000
      4      -0.7384      2.00000
      5       3.0062      2.00000
      6       3.9054      2.00000
      7       4.1383      2.00000
      8       5.5607      2.00000
      9       5.8053      2.00000
     10       6.0398      2.00062
     11       6.6513      0.54109
     12       7.1544     -0.00055
     13       8.0991     -0.00000
     14       8.9574     -0.00000
     15      10.0506     -0.00000
     16      10.3051     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9138      2.00000
      2      -3.3815      2.00000
      3      -2.2819      2.00000
      4      -1.6959      2.00000
      5       3.3023      2.00000
      6       4.3501      2.00000
      7       4.5769      2.00000
      8       4.9844      2.00000
      9       5.8739      2.00000
     10       6.0194      2.00037
     11       6.5915      1.02638
     12       7.3997     -0.00000
     13       7.6224     -0.00000
     14       8.1795     -0.00000
     15       9.0830     -0.00000
     16       9.4240     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1621      2.00000
      2      -3.1621      2.00000
      3      -2.6131      2.00000
      4      -2.6131      2.00000
      5       3.9873      2.00000
      6       3.9873      2.00000
      7       4.9868      2.00000
      8       4.9868      2.00000
      9       5.4465      2.00000
     10       5.4465      2.00000
     11       7.2633     -0.00002
     12       7.2633     -0.00002
     13       8.1704     -0.00000
     14       8.1704     -0.00000
     15       8.3893     -0.00000
     16       8.3893     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6397      2.00000
      2      -4.1969      2.00000
      3      -1.4049      2.00000
      4      -0.4090      2.00000
      5       3.9780      2.00000
      6       4.3374      2.00000
      7       4.6859      2.00000
      8       4.8203      2.00000
      9       5.1994      2.00000
     10       5.6994      2.00000
     11       6.4943      1.74180
     12       8.2014     -0.00000
     13       8.3869     -0.00000
     14       9.2360     -0.00000
     15       9.3870     -0.00000
     16       9.6408     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5269      2.00000
      2      -4.0820      2.00000
      3      -1.4589      2.00000
      4      -0.5228      2.00000
      5       3.2693      2.00000
      6       3.6582      2.00000
      7       4.2555      2.00000
      8       5.7786      2.00000
      9       5.8047      2.00000
     10       6.1181      2.00385
     11       6.4837      1.79714
     12       7.0359     -0.00777
     13       8.0257     -0.00000
     14       9.4556     -0.00000
     15       9.7698     -0.00000
     16      10.4902     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1939      2.00000
      2      -3.7414      2.00000
      3      -1.7084      2.00000
      4      -0.9395      2.00000
      5       2.4686      2.00000
      6       3.1417      2.00000
      7       4.4663      2.00000
      8       5.0339      2.00000
      9       5.9339      2.00003
     10       6.2009      2.01769
     11       6.2945      2.05527
     12       7.7350     -0.00000
     13       8.0018     -0.00000
     14       8.9879     -0.00000
     15      10.9071     -0.00000
     16      10.9716     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6610      2.00000
      2      -3.1906      2.00000
      3      -2.2585      2.00000
      4      -1.6574      2.00000
      5       2.3589      2.00000
      6       3.2443      2.00000
      7       3.7870      2.00000
      8       4.7188      2.00000
      9       5.1147      2.00000
     10       6.0013      2.00022
     11       6.6760      0.37037
     12       8.0432     -0.00000
     13       8.8690     -0.00000
     14       9.1449     -0.00000
     15      10.3503     -0.00000
     16      11.0508     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9777      2.00000
      2      -2.9777      2.00000
      3      -2.4672      2.00000
      4      -2.4672      2.00000
      5       2.8621      2.00000
      6       2.8621      2.00000
      7       3.8620      2.00000
      8       3.8620      2.00000
      9       5.5332      2.00000
     10       5.5332      2.00000
     11       7.3442     -0.00000
     12       7.3442     -0.00000
     13       9.7021     -0.00000
     14       9.7021     -0.00000
     15      10.1707     -0.00000
     16      10.1707     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2540      2.00000
      2      -3.8477      2.00000
      3      -2.1647      2.00000
      4      -1.2429      2.00000
      5       4.3705      2.00000
      6       4.8044      2.00000
      7       5.1088      2.00000
      8       5.5052      2.00000
      9       5.8374      2.00000
     10       5.8685      2.00000
     11       6.2637      2.04115
     12       7.2769     -0.00002
     13       7.4174     -0.00000
     14       8.3120     -0.00000
     15       8.4254     -0.00000
     16       9.0427     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1465      2.00000
      2      -3.7368      2.00000
      3      -2.1417      2.00000
      4      -1.2449      2.00000
      5       3.5919      2.00000
      6       3.8846      2.00000
      7       4.6433      2.00000
      8       5.4431      2.00000
      9       5.8767      2.00000
     10       6.0569      2.00096
     11       6.4724      1.85000
     12       7.2499     -0.00004
     13       7.6432     -0.00000
     14       8.8600     -0.00000
     15       9.1747     -0.00000
     16      10.0488     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8334      2.00000
      2      -3.4114      2.00000
      3      -2.1376      2.00000
      4      -1.3317      2.00000
      5       2.4425      2.00000
      6       2.9085      2.00000
      7       4.0717      2.00000
      8       4.7683      2.00000
      9       5.1216      2.00000
     10       5.9368      2.00003
     11       6.4283      1.99550
     12       8.3924     -0.00000
     13       9.0976     -0.00000
     14       9.3113     -0.00000
     15      10.7009     -0.00000
     16      11.2003     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3505      2.00000
      2      -2.8991      2.00000
      3      -2.3268      2.00000
      4      -1.6769      2.00000
      5       1.9069      2.00000
      6       2.5593      2.00000
      7       2.9059      2.00000
      8       3.7836      2.00000
      9       5.2755      2.00000
     10       5.8874      2.00001
     11       6.8931     -0.05597
     12       8.0859     -0.00000
     13      10.1512     -0.00000
     14      10.6949     -0.00000
     15      10.7836     -0.00000
     16      11.7452     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7879      2.00000
      2      -2.7879      2.00000
      3      -2.2692      2.00000
      4      -2.2692      2.00000
      5       2.1105      2.00000
      6       2.1105      2.00000
      7       2.9260      2.00000
      8       2.9260      2.00000
      9       5.6472      2.00000
     10       5.6472      2.00000
     11       7.4887     -0.00000
     12       7.4887     -0.00000
     13      10.4809     -0.00000
     14      10.4809     -0.00000
     15      11.7156     -0.00000
     16      11.7156     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0984      2.00000
      2      -3.5399      2.00000
      3      -2.4208      2.00000
      4      -1.7776      2.00000
      5       4.3258      2.00000
      6       5.0002      2.00000
      7       5.4632      2.00000
      8       5.7895      2.00000
      9       6.0585      2.00100
     10       6.4126      2.02619
     11       6.7199      0.13715
     12       6.9347     -0.03706
     13       7.0896     -0.00259
     14       7.5209     -0.00000
     15       7.6678     -0.00000
     16       8.4290     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9932      2.00000
      2      -3.4335      2.00000
      3      -2.3804      2.00000
      4      -1.7389      2.00000
      5       3.7560      2.00000
      6       4.2088      2.00000
      7       4.5803      2.00000
      8       5.1695      2.00000
      9       5.6843      2.00000
     10       6.1715      2.01081
     11       6.4833      1.79916
     12       7.6767     -0.00000
     13       8.0424     -0.00000
     14       8.2906     -0.00000
     15       8.8952     -0.00000
     16       9.3300     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6893      2.00000
      2      -3.1253      2.00000
      3      -2.3128      2.00000
      4      -1.6790      2.00000
      5       2.5273      2.00000
      6       3.0326      2.00000
      7       3.7592      2.00000
      8       4.2998      2.00000
      9       4.8452      2.00000
     10       6.0622      2.00109
     11       6.7699     -0.01420
     12       8.1535     -0.00000
     13       9.6520     -0.00000
     14       9.9892     -0.00000
     15      10.4598     -0.00000
     16      10.8689     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2310      2.00000
      2      -2.6582      2.00000
      3      -2.3825      2.00000
      4      -1.7681      2.00000
      5       1.8477      2.00000
      6       2.3661      2.00000
      7       2.6314      2.00000
      8       3.1921      2.00000
      9       5.2003      2.00000
     10       5.9406      2.00004
     11       7.1830     -0.00026
     12       8.0103     -0.00000
     13      10.5505     -0.00000
     14      11.2538     -0.00000
     15      11.3272     -0.00000
     16      11.7670     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7288      2.00000
      2      -2.7288      2.00000
      3      -2.1385      2.00000
      4      -2.1385      2.00000
      5       1.9118      2.00000
      6       1.9118      2.00000
      7       2.4728      2.00000
      8       2.4728      2.00000
      9       5.6248      2.00000
     10       5.6248      2.00000
     11       7.6453     -0.00000
     12       7.6453     -0.00000
     13      10.7625     -0.00000
     14      10.7625     -0.00000
     15      12.0027     -0.00000
     16      12.0027     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4022      2.00000
      2      -3.6534      2.00000
      3      -1.9213      2.00000
      4      -1.5741      2.00000
      5       3.9571      2.00000
      6       4.6429      2.00000
      7       5.2649      2.00000
      8       5.3059      2.00000
      9       6.0902      2.00210
     10       6.6764      0.36784
     11       6.9143     -0.04628
     12       7.4236     -0.00000
     13       7.6967     -0.00000
     14       7.8386     -0.00000
     15       7.9506     -0.00000
     16       8.3130     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2923      2.00000
      2      -3.5455      2.00000
      3      -1.9164      2.00000
      4      -1.5513      2.00000
      5       3.4373      2.00000
      6       4.0416      2.00000
      7       4.1997      2.00000
      8       5.6839      2.00000
      9       5.9800      2.00012
     10       6.6205      0.78327
     11       6.6800      0.34501
     12       7.2082     -0.00013
     13       7.8239     -0.00000
     14       8.0836     -0.00000
     15       9.4960     -0.00000
     16       9.5371     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9706      2.00000
      2      -3.2311      2.00000
      3      -1.9798      2.00000
      4      -1.5458      2.00000
      5       2.3982      2.00000
      6       2.9800      2.00000
      7       4.2454      2.00000
      8       4.3982      2.00000
      9       4.7485      2.00000
     10       6.4678      1.86938
     11       6.9440     -0.03311
     12       7.9587     -0.00000
     13       8.6718     -0.00000
     14       9.7507     -0.00000
     15      10.6829     -0.00000
     16      11.0608     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4661      2.00000
      2      -2.7468      2.00000
      3      -2.2887      2.00000
      4      -1.7282      2.00000
      5       2.0091      2.00000
      6       2.4286      2.00000
      7       3.1660      2.00000
      8       3.4103      2.00000
      9       4.9235      2.00000
     10       6.0615      2.00107
     11       7.3280     -0.00000
     12       7.9341     -0.00000
     13      10.0342     -0.00000
     14      10.9101     -0.00000
     15      11.2960     -0.00000
     16      11.6194     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8523      2.00000
      2      -2.8523      2.00000
      3      -2.1839      2.00000
      4      -2.1839      2.00000
      5       2.3219      2.00000
      6       2.3219      2.00000
      7       2.6353      2.00000
      8       2.6353      2.00000
      9       5.4914      2.00000
     10       5.4914      2.00000
     11       7.7067     -0.00000
     12       7.7067     -0.00000
     13      11.0344     -0.00000
     14      11.0344     -0.00000
     15      11.3545     -0.00000
     16      11.3545     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7707      2.00000
      2      -4.0234      2.00000
      3      -1.0863      2.00000
      4      -0.8454      2.00000
      5       3.6581      2.00000
      6       4.1969      2.00000
      7       4.5166      2.00000
      8       4.8592      2.00000
      9       5.4274      2.00000
     10       6.3330      2.06900
     11       7.4776     -0.00000
     12       8.1726     -0.00000
     13       8.6590     -0.00000
     14       8.7600     -0.00000
     15       8.8666     -0.00000
     16       8.8952     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6562      2.00000
      2      -3.9106      2.00000
      3      -1.1856      2.00000
      4      -0.8962      2.00000
      5       3.1999      2.00000
      6       3.7920      2.00000
      7       3.8099      2.00000
      8       5.5057      2.00000
      9       6.2675      2.04285
     10       6.4881      1.77518
     11       7.3016     -0.00001
     12       7.4408     -0.00000
     13       7.5599     -0.00000
     14       8.4182     -0.00000
     15       9.9645     -0.00000
     16      10.1609     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3173      2.00000
      2      -3.5778      2.00000
      3      -1.5694      2.00000
      4      -1.1289      2.00000
      5       2.5946      2.00000
      6       2.9798      2.00000
      7       4.0945      2.00000
      8       5.3127      2.00000
      9       5.5013      2.00000
     10       6.6231      0.76193
     11       6.8247     -0.06905
     12       7.4733     -0.00000
     13       8.2764     -0.00000
     14       8.5798     -0.00000
     15      10.8363     -0.00000
     16      11.1184     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7702      2.00000
      2      -3.0459      2.00000
      3      -2.2589      2.00000
      4      -1.6576      2.00000
      5       2.6455      2.00000
      6       2.8522      2.00000
      7       4.1607      2.00000
      8       4.2079      2.00000
      9       4.7678      2.00000
     10       6.1016      2.00270
     11       7.0990     -0.00210
     12       7.9974     -0.00000
     13       8.5162     -0.00000
     14       9.6924     -0.00000
     15      10.3686     -0.00000
     16      11.4204     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0542      2.00000
      2      -3.0542      2.00000
      3      -2.3657      2.00000
      4      -2.3657      2.00000
      5       3.2067      2.00000
      6       3.2067      2.00000
      7       3.3731      2.00000
      8       3.3731      2.00000
      9       5.3592      2.00000
     10       5.3592      2.00000
     11       7.6109     -0.00000
     12       7.6109     -0.00000
     13       9.4304     -0.00000
     14       9.4304     -0.00000
     15      10.7285     -0.00000
     16      10.7285     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0073      2.00000
      2      -4.3230      2.00000
      3      -0.3087      2.00000
      4      -0.0221      2.00000
      5       3.5246      2.00000
      6       3.8980      2.00000
      7       3.9057      2.00000
      8       4.5032      2.00000
      9       4.6821      2.00000
     10       5.9390      2.00004
     11       7.8415     -0.00000
     12       8.6260     -0.00000
     13       9.2377     -0.00000
     14       9.2405     -0.00000
     15       9.9148     -0.00000
     16       9.9561     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8904      2.00000
      2      -4.2070      2.00000
      3      -0.5957      2.00000
      4      -0.2199      2.00000
      5       3.3509      2.00000
      6       3.6193      2.00000
      7       3.8234      2.00000
      8       4.6130      2.00000
      9       5.5550      2.00000
     10       6.0701      2.00132
     11       7.6091     -0.00000
     12       8.4172     -0.00000
     13       8.4823     -0.00000
     14       9.1065     -0.00000
     15       9.7555     -0.00000
     16      10.3078     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5428      2.00000
      2      -3.8622      2.00000
      3      -1.3503      2.00000
      4      -0.8209      2.00000
      5       3.3041      2.00000
      6       3.4552      2.00000
      7       4.0391      2.00000
      8       5.2138      2.00000
      9       5.9705      2.00009
     10       6.4315      1.98785
     11       7.0643     -0.00444
     12       7.3894     -0.00000
     13       7.6524     -0.00000
     14       8.7324     -0.00000
     15       9.7265     -0.00000
     16      10.7930     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9745      2.00000
      2      -3.3009      2.00000
      3      -2.2965      2.00000
      4      -1.6769      2.00000
      5       3.6519      2.00000
      6       3.7940      2.00000
      7       4.5460      2.00000
      8       5.2196      2.00000
      9       5.3517      2.00000
     10       6.1549      2.00800
     11       6.7843     -0.03788
     12       7.1310     -0.00099
     13       7.9928     -0.00000
     14       8.2369     -0.00000
     15       8.7173     -0.00000
     16      10.0154     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2091      2.00000
      2      -3.2091      2.00000
      3      -2.5507      2.00000
      4      -2.5507      2.00000
      5       4.2983      2.00000
      6       4.2983      2.00000
      7       4.5211      2.00000
      8       4.5211      2.00000
      9       5.3588      2.00000
     10       5.3588      2.00000
     11       7.3306     -0.00000
     12       7.3306     -0.00000
     13       7.8439     -0.00000
     14       7.8439     -0.00000
     15       8.9886     -0.00000
     16       8.9886     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.769 -67.305   0.032   0.001  -0.000   0.051   0.001  -0.000
-67.305 116.331  -0.053  -0.001   0.000  -0.085  -0.002   0.000
  0.032  -0.053   9.185  -0.000   0.000  14.627  -0.000   0.000
  0.001  -0.001  -0.000   9.186  -0.000  -0.000  14.629  -0.000
 -0.000   0.000   0.000  -0.000   9.186   0.000  -0.000  14.629
  0.051  -0.085  14.627  -0.000   0.000  23.303  -0.000   0.000
  0.001  -0.002  -0.000  14.629  -0.000  -0.000  23.306  -0.000
 -0.000   0.000   0.000  -0.000  14.629   0.000  -0.000  23.306
  0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.007
 -0.000   0.000  -0.000   0.004  -0.000  -0.000   0.007  -0.000
  0.000  -0.001  -0.002   0.000   0.000  -0.004   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001  -0.001  -0.005   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.969   0.007  -0.105  -0.007   0.000   0.018   0.002   0.000   0.000  -0.001  -0.006   0.000   0.002
  0.007   0.006   0.048   0.001   0.000  -0.012  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.105   0.048   2.675  -0.025   0.000  -0.669   0.012   0.000   0.000   0.008  -0.051   0.000  -0.009
 -0.007   0.001  -0.025   2.405   0.000   0.011  -0.580  -0.000  -0.000   0.035  -0.006   0.000  -0.001
  0.000   0.000   0.000   0.000   2.715   0.000   0.000  -0.701   0.120   0.000   0.000   0.004   0.000
  0.018  -0.012  -0.669   0.011   0.000   0.197  -0.004   0.000  -0.000  -0.002   0.013   0.000   0.002
  0.002  -0.000   0.012  -0.580   0.000  -0.004   0.167   0.000   0.000  -0.008   0.001  -0.000   0.001
  0.000  -0.000   0.000   0.000  -0.701   0.000   0.000   0.211  -0.030   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.000  -0.000   0.120   0.000   0.000  -0.030   0.020   0.000   0.000  -0.001   0.000
 -0.001  -0.000   0.008   0.035   0.000  -0.002  -0.008   0.000   0.000   0.005   0.002   0.000   0.000
 -0.006   0.000  -0.051  -0.006   0.000   0.013   0.001   0.000   0.000   0.002   0.020  -0.000  -0.001
  0.000   0.000   0.000   0.000   0.004   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.005   0.000
  0.002   0.000  -0.009  -0.001   0.000   0.002   0.001   0.000   0.000   0.000  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.62284    -7.62284    -7.62284
  Ewald    -205.01372  -220.47565  -219.90939     0.00000    -4.12784     0.00000
  Hartree    10.48555     5.16275     9.23278    -0.00000    -0.74656    -0.00000
  E(xc)     -80.04282   -80.04409   -79.65509    -0.00000    -0.06809     0.00000
  Local    -113.16078   -94.05449   -99.00502     0.00000     4.15276    -0.00000
  n-local   332.07521   332.10717   328.92028    -0.13532     0.28406    -0.90988
  augment   -68.59045   -68.85052   -68.45639     0.00000    -0.16495    -0.00000
  Kinetic   131.80031   134.10593   136.06811     0.84191     0.79388    -0.23331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06954     0.32825    -0.42756     0.00000     0.12326     0.00000
  in kB      -0.89063     4.20411    -5.47590     0.00000     1.57864     0.00000
  external pressure =       -0.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.10
      direct lattice vectors                 reciprocal lattice vectors
     4.336931330  0.000000000  0.000000000     0.230577780  0.000000000  0.000000000
     0.000000000  4.494665934 -0.695126937     0.000000000  0.220707803 -0.011497408
     0.000000000  0.331638937  6.366243814     0.000000000  0.024098973  0.155823099

  length of vectors
     4.336931330  4.548101067  6.374876052     0.230577780  0.221007069  0.157675613


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.311E-13 0.920E+01 -.213E+01   0.511E-15 -.136E+02 0.198E+01   0.000E+00 0.432E+01 0.193E+00   -.185E-14 -.204E-03 -.986E-04
   -.179E-13 -.871E+01 -.289E+01   -.751E-16 0.123E+02 0.302E+01   0.139E-16 -.352E+01 -.178E+00   0.236E-14 0.201E-03 -.290E-03
   -.317E-13 0.871E+01 0.289E+01   -.125E-14 -.123E+02 -.302E+01   -.139E-16 0.352E+01 0.178E+00   -.198E-14 -.201E-03 0.290E-03
   -.149E-13 -.920E+01 0.213E+01   0.407E-15 0.136E+02 -.198E+01   0.000E+00 -.432E+01 -.193E+00   0.225E-14 0.204E-03 0.986E-04
 -----------------------------------------------------------------------------------------------
   -.957E-13 0.852E-06 0.172E-04   -.408E-15 -.178E-14 -.888E-15   0.000E+00 0.888E-15 0.000E+00   0.773E-15 0.480E-09 0.235E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25270      3.60156      4.10421         0.000000     -0.091872      0.043004
      1.08423      1.06886      4.75673         0.000000      0.074905     -0.045976
      3.25270      3.75744      0.91438         0.000000     -0.074905      0.045976
      1.08423      1.22474      1.56690        -0.000000      0.091872     -0.043004
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.25476205 eV

  energy  without entropy=      -16.25285260  energy(sigma->0) =      -16.25412556
 
 d Force = 0.1048410E-02[ 0.982E-03, 0.111E-02]  d Energy = 0.4840484E-02-0.379E-02
 d Force =-0.2490240E+00[-0.250E+00,-0.248E+00]  d Ewald  =-0.1520295E+01 0.127E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004840  1 .order   -0.004858   -0.005483   -0.004234
  (g-gl).g = 0.111E-01      g.g   = 0.792E-02  gl.gl    = 0.106E-01
 g(Force)  = 0.238E-02   g(Stress)= 0.554E-02 ortho     =-0.904E-04
 gamma     =   1.05232
 trial     =   0.70075
 opt step  =   2.80300  (harmonic =   3.07712) maximal distance =0.06183650
 next E    =   -16.261959   (d E  =  -0.01204)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0168: real time    0.0168
     LOOP+:  cpu time    4.8138: real time    4.8795


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0096
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8764: real time    0.8801
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8913: real time    0.9017

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.1093596E-01  (-0.2749128E+00)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2038021 magnetization 

 Broyden mixing:
  rms(total) = 0.53701E-01    rms(broyden)= 0.53696E-01
  rms(prec ) = 0.10367E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49949654
  Ewald energy   TEWEN  =      -640.93967776
  -Hartree energ DENC   =       -25.36541206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79820989
  PAW double counting   =      1132.33418800     -916.70493781
  entropy T*S    EENTRO =        -0.00073386
  eigenvalues    EBANDS =        25.90579821
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26569817 eV

  energy without entropy =      -16.26496430  energy(sigma->0) =      -16.26545354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0129
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9910: real time    0.9958
       DOS:  cpu time    0.0013: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0203

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) :-0.3507430E-03  (-0.9187926E-02)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2102402 magnetization 

 Broyden mixing:
  rms(total) = 0.36076E-01    rms(broyden)= 0.36076E-01
  rms(prec ) = 0.65446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1555
  1.1555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49949654
  Ewald energy   TEWEN  =      -640.93967776
  -Hartree energ DENC   =       -25.74118217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.82626390
  PAW double counting   =      1134.45967543     -918.83200575
  entropy T*S    EENTRO =        -0.00071688
  eigenvalues    EBANDS =        26.31083511
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26604891 eV

  energy without entropy =      -16.26533202  energy(sigma->0) =      -16.26580995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0127: real time    0.0131
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.9167: real time    0.9213
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9409: real time    0.9460

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.4255678E-02  (-0.7396909E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.2015830 magnetization 

 Broyden mixing:
  rms(total) = 0.98888E-02    rms(broyden)= 0.98888E-02
  rms(prec ) = 0.17767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6172
  0.9497  2.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49949654
  Ewald energy   TEWEN  =      -640.93967776
  -Hartree energ DENC   =       -26.15701585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.86749235
  PAW double counting   =      1117.33901507     -901.71376062
  entropy T*S    EENTRO =        -0.00071868
  eigenvalues    EBANDS =        26.77456995
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26179323 eV

  energy without entropy =      -16.26107455  energy(sigma->0) =      -16.26155367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0114: real time    1.0128
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0251: real time    1.0370

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) : 0.1931334E-03  (-0.8398401E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1984160 magnetization 

 Broyden mixing:
  rms(total) = 0.57942E-02    rms(broyden)= 0.57942E-02
  rms(prec ) = 0.69329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8775
  1.0806  2.5110  2.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49949654
  Ewald energy   TEWEN  =      -640.93967776
  -Hartree energ DENC   =       -26.28048033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88111825
  PAW double counting   =      1114.44764444     -898.81722730
  entropy T*S    EENTRO =        -0.00070996
  eigenvalues    EBANDS =        26.90668205
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26160010 eV

  energy without entropy =      -16.26089014  energy(sigma->0) =      -16.26136344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0137
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9025: real time    0.9041
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.9072: real time    0.9204

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.2700612E-05  (-0.5975412E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1984160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.49949654
  Ewald energy   TEWEN  =      -640.93967776
  -Hartree energ DENC   =       -26.28767489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88276737
  PAW double counting   =      1119.59049164     -903.95274473
  entropy T*S    EENTRO =        -0.00070541
  eigenvalues    EBANDS =        26.90818870
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26160280 eV

  energy without entropy =      -16.26089739  energy(sigma->0) =      -16.26136766


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.4497       2 -86.5138       3 -86.5138       4 -86.4497
 
 
 
 E-fermi :   6.4352     XC(G=0):  -9.3210     alpha+bet :-11.2616


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6858      2.00000
      2      -3.5852      2.00000
      3      -0.8252      2.00000
      4       0.9721      2.00000
      5       1.6372      2.00000
      6       3.1494      2.00000
      7       3.2757      2.00000
      8       4.5225      2.00000
      9       4.9702      2.00000
     10       5.3306      2.00000
     11       8.0530     -0.00000
     12       9.2350     -0.00000
     13       9.6443     -0.00000
     14       9.6707     -0.00000
     15      10.6657     -0.00000
     16      10.9000     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5694      2.00000
      2      -3.4676      2.00000
      3      -1.1700      2.00000
      4       0.8708      2.00000
      5       1.4825      2.00000
      6       3.2399      2.00000
      7       3.3652      2.00000
      8       4.5856      2.00000
      9       5.1324      2.00000
     10       5.2077      2.00000
     11       8.3425     -0.00000
     12       8.9416     -0.00000
     13       9.3343     -0.00000
     14       9.9193     -0.00000
     15      10.0398     -0.00000
     16      10.6143     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2228      2.00000
      2      -3.1176      2.00000
      3      -1.9964      2.00000
      4       0.1551      2.00000
      5       1.6507      2.00000
      6       3.5736      2.00000
      7       3.6609      2.00000
      8       4.3242      2.00000
      9       5.2860      2.00000
     10       5.5031      2.00000
     11       7.7311     -0.00000
     12       7.8337     -0.00000
     13       9.6154     -0.00000
     14       9.6214     -0.00000
     15       9.6782     -0.00000
     16      10.7260     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6557      2.00000
      2      -2.9711      2.00000
      3      -2.5437      2.00000
      4      -0.8310      2.00000
      5       2.1499      2.00000
      6       3.6097      2.00000
      7       4.1164      2.00000
      8       4.1438      2.00000
      9       5.7128      2.00000
     10       5.8686      2.00046
     11       6.7140     -0.06397
     12       6.7950     -0.02893
     13       8.6592     -0.00000
     14       8.6857     -0.00000
     15      10.0750     -0.00000
     16      10.9313     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8900      2.00000
      2      -3.8900      2.00000
      3      -1.7666      2.00000
      4      -1.7666      2.00000
      5       2.8325      2.00000
      6       2.8325      2.00000
      7       4.5113      2.00000
      8       4.5113      2.00000
      9       5.7609      2.00002
     10       5.7609      2.00002
     11       6.5017      0.47037
     12       6.5017      0.47037
     13       8.1651     -0.00000
     14       8.1651     -0.00000
     15      10.5932     -0.00000
     16      10.5932     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5970      2.00000
      2      -3.5016      2.00000
      3      -1.1887      2.00000
      4       0.8789      2.00000
      5       1.4367      2.00000
      6       3.3841      2.00000
      7       3.4203      2.00000
      8       4.7536      2.00000
      9       5.0748      2.00000
     10       5.3211      2.00000
     11       8.1058     -0.00000
     12       9.0347     -0.00000
     13       9.2922     -0.00000
     14       9.6576     -0.00000
     15      10.3392     -0.00000
     16      10.5784     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4815      2.00000
      2      -3.3848      2.00000
      3      -1.4194      2.00000
      4       0.7070      2.00000
      5       1.4701      2.00000
      6       2.7645      2.00000
      7       4.1749      2.00000
      8       4.3432      2.00000
      9       4.8956      2.00000
     10       5.9259      2.00188
     11       7.5679     -0.00000
     12       9.0838     -0.00000
     13       9.3528     -0.00000
     14       9.4512     -0.00000
     15      10.1090     -0.00000
     16      10.6487     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1381      2.00000
      2      -3.0372      2.00000
      3      -2.0733      2.00000
      4       0.0822      2.00000
      5       1.7284      2.00000
      6       2.5767      2.00000
      7       4.0827      2.00000
      8       4.5457      2.00000
      9       4.7908      2.00000
     10       6.2044      2.06921
     11       6.7595     -0.04414
     12       8.5217     -0.00000
     13       9.2364     -0.00000
     14       9.5899     -0.00000
     15      10.0003     -0.00000
     16      10.9386     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5787      2.00000
      2      -2.9526      2.00000
      3      -2.4696      2.00000
      4      -0.8113      2.00000
      5       2.2201      2.00000
      6       2.8926      2.00000
      7       3.5940      2.00000
      8       4.4586      2.00000
      9       4.7222      2.00000
     10       5.9715      2.00502
     11       6.6374     -0.05251
     12       8.2453     -0.00000
     13       8.4325     -0.00000
     14       9.8397     -0.00000
     15      10.0696     -0.00000
     16      10.4168     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8305      2.00000
      2      -3.8305      2.00000
      3      -1.7080      2.00000
      4      -1.7080      2.00000
      5       2.8757      2.00000
      6       2.8757      2.00000
      7       3.5832      2.00000
      8       3.5832      2.00000
      9       5.3721      2.00000
     10       5.3721      2.00000
     11       7.2290     -0.00000
     12       7.2290     -0.00000
     13       9.1491     -0.00000
     14       9.1491     -0.00000
     15      10.3251     -0.00000
     16      10.3251     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3431      2.00000
      2      -3.2674      2.00000
      3      -1.9576      2.00000
      4       0.2293      2.00000
      5       1.5436      2.00000
      6       3.6939      2.00000
      7       4.0811      2.00000
      8       4.3794      2.00000
      9       5.3684      2.00000
     10       6.0168      2.01175
     11       7.7063     -0.00000
     12       7.9331     -0.00000
     13       9.3877     -0.00000
     14       9.5126     -0.00000
     15       9.6816     -0.00000
     16      10.6016     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2304      2.00000
      2      -3.1527      2.00000
      3      -2.0311      2.00000
      4       0.1526      2.00000
      5       1.6470      2.00000
      6       2.6828      2.00000
      7       4.1808      2.00000
      8       4.5771      2.00000
      9       5.1190      2.00000
     10       6.4098      1.21310
     11       6.8973     -0.00517
     12       8.4714     -0.00000
     13       9.1974     -0.00000
     14       9.4819     -0.00000
     15      10.0173     -0.00000
     16      10.8802     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8975      2.00000
      2      -2.8138      2.00000
      3      -2.3322      2.00000
      4      -0.1645      2.00000
      5       1.9408      2.00000
      6       1.9841      2.00000
      7       3.6108      2.00000
      8       4.1928      2.00000
      9       4.5648      2.00000
     10       6.2838      1.95640
     11       6.9483     -0.00172
     12       8.7856     -0.00000
     13       9.2384     -0.00000
     14       9.9285     -0.00000
     15      10.2602     -0.00000
     16      11.6174     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3634      2.00000
      2      -2.9340      2.00000
      3      -2.2643      2.00000
      4      -0.7878      2.00000
      5       1.9183      2.00000
      6       2.4194      2.00000
      7       3.3516      2.00000
      8       3.4656      2.00000
      9       3.8921      2.00000
     10       5.2330      2.00000
     11       7.9276     -0.00000
     12       9.1128     -0.00000
     13       9.7626     -0.00000
     14       9.9169     -0.00000
     15      10.0934     -0.00000
     16      11.0168     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6740      2.00000
      2      -3.6740      2.00000
      3      -1.5551      2.00000
      4      -1.5551      2.00000
      5       2.4399      2.00000
      6       2.4399      2.00000
      7       2.9914      2.00000
      8       2.9914      2.00000
      9       4.3161      2.00000
     10       4.3161      2.00000
     11       8.9522     -0.00000
     12       8.9522     -0.00000
     13       9.4838     -0.00000
     14       9.4838     -0.00000
     15      10.8157     -0.00000
     16      10.8157     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9856      2.00000
      2      -2.9951      2.00000
      3      -2.6658      2.00000
      4      -0.5105      2.00000
      5       1.9024      2.00000
      6       3.7442      2.00000
      7       4.1297      2.00000
      8       4.8817      2.00000
      9       5.7535      2.00002
     10       6.7762     -0.03667
     11       6.9570     -0.00140
     12       6.9589     -0.00134
     13       8.7581     -0.00000
     14       8.7776     -0.00000
     15       9.6646     -0.00000
     16      11.0825     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8778      2.00000
      2      -2.8990      2.00000
      3      -2.6397      2.00000
      4      -0.4986      2.00000
      5       1.9935      2.00000
      6       2.9508      2.00000
      7       3.7321      2.00000
      8       4.7139      2.00000
      9       5.0879      2.00000
     10       6.4318      1.02855
     11       6.9278     -0.00273
     12       8.4137     -0.00000
     13       8.6537     -0.00000
     14       9.5631     -0.00000
     15      10.1219     -0.00000
     16      10.7424     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5632      2.00000
      2      -2.7722      2.00000
      3      -2.4767      2.00000
      4      -0.5424      2.00000
      5       1.8610      2.00000
      6       2.2553      2.00000
      7       3.4617      2.00000
      8       3.6710      2.00000
      9       3.8741      2.00000
     10       5.5316      2.00000
     11       8.1243     -0.00000
     12       9.0411     -0.00000
     13       9.9239     -0.00000
     14      10.0792     -0.00000
     15      10.2623     -0.00000
     16      10.9628     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0748      2.00000
      2      -2.9923      2.00000
      3      -1.9969      2.00000
      4      -0.8284      2.00000
      5       1.4040      2.00000
      6       2.4441      2.00000
      7       2.6474      2.00000
      8       3.1469      2.00000
      9       3.6097      2.00000
     10       4.3544      2.00000
     11       8.6716     -0.00000
     12       9.4297     -0.00000
     13       9.5618     -0.00000
     14      10.8065     -0.00000
     15      11.1514     -0.00000
     16      11.4306     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4944      2.00000
      2      -3.4944      2.00000
      3      -1.3827      2.00000
      4      -1.3827      2.00000
      5       1.6528      2.00000
      6       1.6528      2.00000
      7       3.0637      2.00000
      8       3.0637      2.00000
      9       3.5835      2.00000
     10       3.5835      2.00000
     11       8.8275     -0.00000
     12       8.8275     -0.00000
     13      10.6523     -0.00000
     14      10.6523     -0.00000
     15      11.2328     -0.00000
     16      11.2328     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7652      2.00000
      2      -3.1511      2.00000
      3      -2.6851      2.00000
      4      -0.8550      2.00000
      5       2.1513      2.00000
      6       3.3905      2.00000
      7       4.3985      2.00000
      8       5.5695      2.00000
      9       5.9343      2.00227
     10       6.0337      2.01560
     11       6.5478      0.19452
     12       7.8144     -0.00000
     13       7.9175     -0.00000
     14       8.3609     -0.00000
     15       9.7632     -0.00000
     16      11.3018     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6610      2.00000
      2      -3.0994      2.00000
      3      -2.5915      2.00000
      4      -0.8164      2.00000
      5       2.2306      2.00000
      6       3.2031      2.00000
      7       3.4186      2.00000
      8       4.5436      2.00000
      9       5.0541      2.00000
     10       6.5143      0.38498
     11       7.0401     -0.00016
     12       7.9769     -0.00000
     13       9.0769     -0.00000
     14       9.5159     -0.00000
     15       9.8894     -0.00000
     16      11.0228     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3601      2.00000
      2      -3.0105      2.00000
      3      -2.3086      2.00000
      4      -0.7628      2.00000
      5       1.9603      2.00000
      6       2.4407      2.00000
      7       3.1606      2.00000
      8       3.4625      2.00000
      9       3.8253      2.00000
     10       5.1081      2.00000
     11       9.0117     -0.00000
     12       9.0841     -0.00000
     13       9.6172     -0.00000
     14      10.0067     -0.00000
     15      10.5663     -0.00000
     16      11.0447     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9069      2.00000
      2      -3.0699      2.00000
      3      -1.8498      2.00000
      4      -0.8836      2.00000
      5       1.2949      2.00000
      6       2.0537      2.00000
      7       2.6976      2.00000
      8       3.2506      2.00000
      9       3.3957      2.00000
     10       3.9812      2.00000
     11       8.5762     -0.00000
     12       9.1250     -0.00000
     13      10.7641     -0.00000
     14      10.8882     -0.00000
     15      10.9225     -0.00000
     16      11.5925     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4109      2.00000
      2      -3.4109      2.00000
      3      -1.3046      2.00000
      4      -1.3046      2.00000
      5       1.3683      2.00000
      6       1.3683      2.00000
      7       3.0078      2.00000
      8       3.0078      2.00000
      9       3.4040      2.00000
     10       3.4040      2.00000
     11       8.5837     -0.00000
     12       8.5837     -0.00000
     13      11.2307     -0.00000
     14      11.2307     -0.00000
     15      11.5624     -0.00000
     16      11.5624     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5554      2.00000
      2      -3.9180      2.00000
      3      -0.6942      2.00000
      4       0.9437      2.00000
      5       1.9260      2.00000
      6       3.1921      2.00000
      7       3.3966      2.00000
      8       4.4480      2.00000
      9       4.7470      2.00000
     10       5.9390      2.00252
     11       7.7691     -0.00000
     12       8.1641     -0.00000
     13       9.5523     -0.00000
     14       9.7555     -0.00000
     15      10.7325     -0.00000
     16      10.8377     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4389      2.00000
      2      -3.8009      2.00000
      3      -1.0387      2.00000
      4       0.6275      2.00000
      5       1.9882      2.00000
      6       3.2891      2.00000
      7       3.5037      2.00000
      8       4.5397      2.00000
      9       4.9201      2.00000
     10       5.7443      2.00001
     11       7.8795     -0.00000
     12       8.4555     -0.00000
     13       9.0690     -0.00000
     14       9.7608     -0.00000
     15      10.1336     -0.00000
     16      10.4840     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0922      2.00000
      2      -3.4520      2.00000
      3      -1.8650      2.00000
      4      -0.1917      2.00000
      5       2.2729      2.00000
      6       3.6088      2.00000
      7       3.8303      2.00000
      8       4.7609      2.00000
      9       5.2012      2.00000
     10       5.3977      2.00000
     11       7.7837     -0.00000
     12       7.9741     -0.00000
     13       8.2594     -0.00000
     14       9.1649     -0.00000
     15       9.6212     -0.00000
     16      10.4696     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.5250      2.00000
      2      -2.8819      2.00000
      3      -2.8385      2.00000
      4      -1.1777      2.00000
      5       2.7843      2.00000
      6       4.0480      2.00000
      7       4.2812      2.00000
      8       4.4181      2.00000
      9       5.4404      2.00000
     10       5.7653      2.00002
     11       6.7404     -0.05293
     12       6.9453     -0.00184
     13       8.1724     -0.00000
     14       8.5370     -0.00000
     15       8.7853     -0.00000
     16      10.0574     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.7591      2.00000
      2      -3.7591      2.00000
      3      -2.1074      2.00000
      4      -2.1074      2.00000
      5       3.4633      2.00000
      6       3.4633      2.00000
      7       4.6314      2.00000
      8       4.6314      2.00000
      9       5.7242      2.00001
     10       5.7242      2.00001
     11       6.4383      0.97392
     12       6.4383      0.97392
     13       7.8634     -0.00000
     14       7.8634     -0.00000
     15       9.3903     -0.00000
     16       9.3903     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4543      2.00000
      2      -3.8606      2.00000
      3      -1.1021      2.00000
      4       0.7404      2.00000
      5       1.9933      2.00000
      6       3.5184      2.00000
      7       3.5395      2.00000
      8       4.6597      2.00000
      9       4.8283      2.00000
     10       5.6676      2.00000
     11       7.7474     -0.00000
     12       8.2060     -0.00000
     13       9.0818     -0.00000
     14       9.6283     -0.00000
     15      10.4165     -0.00000
     16      10.5508     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3388      2.00000
      2      -3.7438      2.00000
      3      -1.3208      2.00000
      4       0.4764      2.00000
      5       2.0934      2.00000
      6       2.8377      2.00000
      7       4.2263      2.00000
      8       4.3614      2.00000
      9       5.2174      2.00000
     10       5.7589      2.00002
     11       7.6100     -0.00000
     12       7.8549     -0.00000
     13       9.2067     -0.00000
     14       9.3704     -0.00000
     15      10.3078     -0.00000
     16      10.6848     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9959      2.00000
      2      -3.3966      2.00000
      3      -1.9534      2.00000
      4      -0.2391      2.00000
      5       2.4002      2.00000
      6       2.6179      2.00000
      7       4.1856      2.00000
      8       4.8331      2.00000
      9       5.0536      2.00000
     10       6.0394      2.01711
     11       6.6975     -0.06886
     12       8.1267     -0.00000
     13       8.4013     -0.00000
     14       9.4527     -0.00000
     15       9.9274     -0.00000
     16      10.7246     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4375      2.00000
      2      -2.8298      2.00000
      3      -2.8190      2.00000
      4      -1.1630      2.00000
      5       2.8861      2.00000
      6       2.9297      2.00000
      7       4.2841      2.00000
      8       4.5193      2.00000
      9       4.6079      2.00000
     10       5.9502      2.00322
     11       6.7312     -0.05707
     12       8.0000     -0.00000
     13       8.4253     -0.00000
     14       8.7459     -0.00000
     15       9.4620     -0.00000
     16       9.9994     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6917      2.00000
      2      -3.6917      2.00000
      3      -2.0667      2.00000
      4      -2.0667      2.00000
      5       3.4596      2.00000
      6       3.4596      2.00000
      7       3.7191      2.00000
      8       3.7191      2.00000
      9       5.2919      2.00000
     10       5.2919      2.00000
     11       7.4477     -0.00000
     12       7.4477     -0.00000
     13       8.6157     -0.00000
     14       8.6157     -0.00000
     15       9.3417     -0.00000
     16       9.3417     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1903      2.00000
      2      -3.6434      2.00000
      3      -1.8833      2.00000
      4       0.0084      2.00000
      5       2.2604      2.00000
      6       3.8394      2.00000
      7       4.2103      2.00000
      8       4.7712      2.00000
      9       5.1045      2.00000
     10       5.7385      2.00001
     11       7.7518     -0.00000
     12       7.8939     -0.00000
     13       7.9803     -0.00000
     14       9.4411     -0.00000
     15       9.5953     -0.00000
     16      10.7287     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0779      2.00000
      2      -3.5286      2.00000
      3      -1.9487      2.00000
      4      -0.0887      2.00000
      5       2.3604      2.00000
      6       2.7994      2.00000
      7       4.1256      2.00000
      8       4.8184      2.00000
      9       5.3112      2.00000
     10       6.3802      1.44622
     11       6.6967     -0.06903
     12       7.9450     -0.00000
     13       8.3631     -0.00000
     14       9.2881     -0.00000
     15      10.3302     -0.00000
     16      10.7416     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7460      2.00000
      2      -3.1890      2.00000
      3      -2.2276      2.00000
      4      -0.4606      2.00000
      5       2.0490      2.00000
      6       2.6612      2.00000
      7       3.5253      2.00000
      8       4.5599      2.00000
      9       4.7164      2.00000
     10       6.2022      2.06971
     11       7.1055     -0.00002
     12       8.2134     -0.00000
     13       8.4484     -0.00000
     14       9.7081     -0.00000
     15      10.3611     -0.00000
     16      10.9940     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2143      2.00000
      2      -2.8042      2.00000
      3      -2.6393      2.00000
      4      -1.1355      2.00000
      5       1.9686      2.00000
      6       3.0918      2.00000
      7       3.4612      2.00000
      8       3.5820      2.00000
      9       4.2736      2.00000
     10       5.1191      2.00000
     11       8.1416     -0.00000
     12       8.6876     -0.00000
     13       9.2870     -0.00000
     14       9.4173     -0.00000
     15      10.1044     -0.00000
     16      10.4578     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5305      2.00000
      2      -3.5305      2.00000
      3      -1.9246      2.00000
      4      -1.9246      2.00000
      5       2.4758      2.00000
      6       2.4758      2.00000
      7       3.7264      2.00000
      8       3.7264      2.00000
      9       4.1718      2.00000
     10       4.1718      2.00000
     11       9.0515     -0.00000
     12       9.0515     -0.00000
     13       9.2929     -0.00000
     14       9.2929     -0.00000
     15      10.0264     -0.00000
     16      10.0264     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8315      2.00000
      2      -3.3305      2.00000
      3      -2.6158      2.00000
      4      -0.7748      2.00000
      5       2.6358      2.00000
      6       4.1969      2.00000
      7       4.2766      2.00000
      8       5.0785      2.00000
      9       5.4965      2.00000
     10       6.4991      0.48834
     11       6.8555     -0.01136
     12       7.0222     -0.00027
     13       8.1303     -0.00000
     14       8.6234     -0.00000
     15       8.7370     -0.00000
     16      10.6580     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7241      2.00000
      2      -3.2201      2.00000
      3      -2.6005      2.00000
      4      -0.7717      2.00000
      5       2.7112      2.00000
      6       3.0957      2.00000
      7       4.1785      2.00000
      8       4.4972      2.00000
      9       5.1522      2.00000
     10       6.5464      0.20136
     11       6.8040     -0.02557
     12       7.9806     -0.00000
     13       8.3599     -0.00000
     14       8.6589     -0.00000
     15      10.1418     -0.00000
     16      10.5632     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4108      2.00000
      2      -2.9020      2.00000
      3      -2.6162      2.00000
      4      -0.8428      2.00000
      5       1.9701      2.00000
      6       2.9133      2.00000
      7       3.4441      2.00000
      8       3.7031      2.00000
      9       4.3067      2.00000
     10       5.3702      2.00000
     11       8.3015     -0.00000
     12       8.4699     -0.00000
     13       9.4476     -0.00000
     14       9.8503     -0.00000
     15      10.2777     -0.00000
     16      10.6291     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9257      2.00000
      2      -2.8689      2.00000
      3      -2.3673      2.00000
      4      -1.1670      2.00000
      5       1.4850      2.00000
      6       2.4949      2.00000
      7       2.9393      2.00000
      8       3.4750      2.00000
      9       4.1351      2.00000
     10       4.2033      2.00000
     11       8.7103     -0.00000
     12       9.2786     -0.00000
     13       9.7365     -0.00000
     14       9.9117     -0.00000
     15      10.5831     -0.00000
     16      11.1877     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3534      2.00000
      2      -3.3534      2.00000
      3      -1.7461      2.00000
      4      -1.7461      2.00000
      5       1.7166      2.00000
      6       1.7166      2.00000
      7       3.2971      2.00000
      8       3.2971      2.00000
      9       3.8667      2.00000
     10       3.8667      2.00000
     11       8.9609     -0.00000
     12       8.9609     -0.00000
     13       9.9820     -0.00000
     14       9.9820     -0.00000
     15      10.9704     -0.00000
     16      10.9704     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6381      2.00000
      2      -3.1551      2.00000
      3      -2.8653      2.00000
      4      -1.2216      2.00000
      5       2.7460      2.00000
      6       4.0836      2.00000
      7       4.5145      2.00000
      8       5.6940      2.00000
      9       5.7584      2.00002
     10       6.1599      2.06519
     11       6.6386     -0.05365
     12       7.3268     -0.00000
     13       7.7386     -0.00000
     14       8.0976     -0.00000
     15       8.5670     -0.00000
     16      10.1953     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5337      2.00000
      2      -3.0652      2.00000
      3      -2.8106      2.00000
      4      -1.1842      2.00000
      5       2.8075      2.00000
      6       3.3445      2.00000
      7       4.0920      2.00000
      8       4.5933      2.00000
      9       4.9030      2.00000
     10       6.2544      2.02407
     11       7.1495     -0.00001
     12       8.0502     -0.00000
     13       8.4771     -0.00000
     14       8.8688     -0.00000
     15       9.5254     -0.00000
     16      10.1947     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2324      2.00000
      2      -2.8954      2.00000
      3      -2.6112      2.00000
      4      -1.1312      2.00000
      5       2.0590      2.00000
      6       3.0130      2.00000
      7       3.2520      2.00000
      8       3.6184      2.00000
      9       4.1940      2.00000
     10       4.8412      2.00000
     11       8.6797     -0.00000
     12       9.1142     -0.00000
     13       9.6655     -0.00000
     14       9.9526     -0.00000
     15      10.0513     -0.00000
     16      10.7151     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7784      2.00000
      2      -2.9376      2.00000
      3      -2.1755      2.00000
      4      -1.2419      2.00000
      5       1.3967      2.00000
      6       2.1539      2.00000
      7       2.7854      2.00000
      8       3.4511      2.00000
      9       3.7668      2.00000
     10       4.1321      2.00000
     11       8.7640     -0.00000
     12       9.4214     -0.00000
     13       9.8067     -0.00000
     14      10.4438     -0.00000
     15      10.9105     -0.00000
     16      11.1732     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2808      2.00000
      2      -3.2808      2.00000
      3      -1.6426      2.00000
      4      -1.6426      2.00000
      5       1.4676      2.00000
      6       1.4676      2.00000
      7       2.9070      2.00000
      8       2.9070      2.00000
      9       3.9066      2.00000
     10       3.9066      2.00000
     11       8.9300     -0.00000
     12       8.9300     -0.00000
     13      10.1007     -0.00000
     14      10.1007     -0.00000
     15      11.6611     -0.00000
     16      11.6611     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8819      2.00000
      2      -3.2176      2.00000
      3      -2.5359      2.00000
      4      -0.9761      2.00000
      5       2.4218      2.00000
      6       4.2199      2.00000
      7       4.5401      2.00000
      8       5.0162      2.00000
      9       5.5960      2.00000
     10       6.7354     -0.05518
     11       6.9951     -0.00055
     12       7.1234     -0.00001
     13       8.1994     -0.00000
     14       8.4205     -0.00000
     15       8.7125     -0.00000
     16      10.0265     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7736      2.00000
      2      -3.1086      2.00000
      3      -2.5276      2.00000
      4      -0.9574      2.00000
      5       2.5059      2.00000
      6       3.0493      2.00000
      7       4.4993      2.00000
      8       4.5977      2.00000
      9       5.2440      2.00000
     10       6.4052      1.25073
     11       6.6969     -0.06899
     12       8.1924     -0.00000
     13       8.6462     -0.00000
     14       8.8383     -0.00000
     15       9.8049     -0.00000
     16      10.0413     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4573      2.00000
      2      -2.7949      2.00000
      3      -2.5686      2.00000
      4      -0.9717      2.00000
      5       1.9493      2.00000
      6       2.8026      2.00000
      7       3.3764      2.00000
      8       3.8155      2.00000
      9       4.5344      2.00000
     10       5.1719      2.00000
     11       8.1306     -0.00000
     12       8.8369     -0.00000
     13       9.5952     -0.00000
     14       9.8959     -0.00000
     15      10.2226     -0.00000
     16      10.5600     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9647      2.00000
      2      -2.8533      2.00000
      3      -2.2837      2.00000
      4      -1.1983      2.00000
      5       1.5210      2.00000
      6       2.5895      2.00000
      7       2.8762      2.00000
      8       3.2201      2.00000
      9       4.0212      2.00000
     10       4.2828      2.00000
     11       8.9404     -0.00000
     12       9.4211     -0.00000
     13       9.5814     -0.00000
     14      10.1981     -0.00000
     15      10.7261     -0.00000
     16      11.2182     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3747      2.00000
      2      -3.3747      2.00000
      3      -1.6978      2.00000
      4      -1.6978      2.00000
      5       1.7926      2.00000
      6       1.7926      2.00000
      7       3.0772      2.00000
      8       3.0772      2.00000
      9       3.8591      2.00000
     10       3.8591      2.00000
     11       9.2044     -0.00000
     12       9.2044     -0.00000
     13      10.2565     -0.00000
     14      10.2565     -0.00000
     15      10.6897     -0.00000
     16      10.6897     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2359      2.00000
      2      -3.5415      2.00000
      3      -1.7738      2.00000
      4      -0.2667      2.00000
      5       2.0908      2.00000
      6       3.7888      2.00000
      7       4.1041      2.00000
      8       5.1939      2.00000
      9       5.3145      2.00000
     10       5.8522      2.00030
     11       7.8047     -0.00000
     12       8.1261     -0.00000
     13       8.3500     -0.00000
     14       9.0816     -0.00000
     15       9.3015     -0.00000
     16      10.3037     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1228      2.00000
      2      -3.4280      2.00000
      3      -1.8550      2.00000
      4      -0.3238      2.00000
      5       2.1899      2.00000
      6       2.7818      2.00000
      7       4.2008      2.00000
      8       5.0490      2.00000
      9       5.3240      2.00000
     10       6.5386      0.24134
     11       6.8225     -0.01951
     12       8.0023     -0.00000
     13       8.4430     -0.00000
     14       9.3478     -0.00000
     15       9.9515     -0.00000
     16      10.5229     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7887      2.00000
      2      -3.0929      2.00000
      3      -2.1792      2.00000
      4      -0.5815      2.00000
      5       2.0804      2.00000
      6       2.5188      2.00000
      7       3.4095      2.00000
      8       4.6765      2.00000
      9       4.9489      2.00000
     10       5.9544      2.00352
     11       6.9433     -0.00193
     12       8.6414     -0.00000
     13       8.7182     -0.00000
     14       9.7013     -0.00000
     15      10.3360     -0.00000
     16      10.7699     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2518      2.00000
      2      -2.8020      2.00000
      3      -2.5560      2.00000
      4      -1.1396      2.00000
      5       2.0667      2.00000
      6       2.9673      2.00000
      7       3.3045      2.00000
      8       3.5697      2.00000
      9       4.3575      2.00000
     10       4.8580      2.00000
     11       7.9137     -0.00000
     12       9.0712     -0.00000
     13       9.6051     -0.00000
     14       9.7771     -0.00000
     15       9.9448     -0.00000
     16      10.6523     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5562      2.00000
      2      -3.5562      2.00000
      3      -1.8665      2.00000
      4      -1.8665      2.00000
      5       2.6045      2.00000
      6       2.6045      2.00000
      7       3.4902      2.00000
      8       3.4902      2.00000
      9       4.0512      2.00000
     10       4.0512      2.00000
     11       8.9312     -0.00000
     12       8.9312     -0.00000
     13       9.4773     -0.00000
     14       9.4773     -0.00000
     15      10.5820     -0.00000
     16      10.5820     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4790      2.00000
      2      -3.8052      2.00000
      3      -1.0130      2.00000
      4       0.5039      2.00000
      5       1.9233      2.00000
      6       3.4458      2.00000
      7       3.4913      2.00000
      8       4.8764      2.00000
      9       4.9640      2.00000
     10       5.8348      2.00018
     11       7.9110     -0.00000
     12       8.2765     -0.00000
     13       9.2221     -0.00000
     14       9.4268     -0.00000
     15      10.2754     -0.00000
     16      10.4770     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3632      2.00000
      2      -3.6891      2.00000
      3      -1.2557      2.00000
      4       0.3061      2.00000
      5       2.0145      2.00000
      6       2.8772      2.00000
      7       4.1126      2.00000
      8       4.2737      2.00000
      9       5.5962      2.00000
     10       5.8577      2.00035
     11       7.7256     -0.00000
     12       8.1197     -0.00000
     13       8.9433     -0.00000
     14       9.2351     -0.00000
     15      10.2053     -0.00000
     16      10.6959     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0193      2.00000
      2      -3.3440      2.00000
      3      -1.9309      2.00000
      4      -0.2960      2.00000
      5       2.2959      2.00000
      6       2.7527      2.00000
      7       3.9114      2.00000
      8       4.7938      2.00000
      9       5.1388      2.00000
     10       6.2222      2.06124
     11       6.8103     -0.02340
     12       8.0784     -0.00000
     13       8.4425     -0.00000
     14       9.2670     -0.00000
     15      10.2088     -0.00000
     16      10.8217     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4586      2.00000
      2      -2.8248      2.00000
      3      -2.7806      2.00000
      4      -1.1546      2.00000
      5       2.7737      2.00000
      6       3.1154      2.00000
      7       4.0325      2.00000
      8       4.5019      2.00000
      9       4.6903      2.00000
     10       5.7357      2.00001
     11       6.5775      0.07242
     12       8.2418     -0.00000
     13       8.2770     -0.00000
     14       8.8902     -0.00000
     15       9.9754     -0.00000
     16      10.1072     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.7076      2.00000
      2      -3.7076      2.00000
      3      -2.0308      2.00000
      4      -2.0308      2.00000
      5       3.4149      2.00000
      6       3.4149      2.00000
      7       3.8467      2.00000
      8       3.8467      2.00000
      9       4.9923      2.00000
     10       4.9923      2.00000
     11       7.2274     -0.00000
     12       7.2274     -0.00000
     13       9.0954     -0.00000
     14       9.0954     -0.00000
     15       9.4696     -0.00000
     16       9.4696     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1793      2.00000
      2      -4.5643      2.00000
      3      -0.3092      2.00000
      4       0.3053      2.00000
      5       3.3677      2.00000
      6       3.4950      2.00000
      7       3.7361      2.00000
      8       4.0274      2.00000
      9       4.2561      2.00000
     10       5.5243      2.00000
     11       7.5357     -0.00000
     12       8.4572     -0.00000
     13       9.0664     -0.00000
     14       9.5924     -0.00000
     15      10.0666     -0.00000
     16      10.4935     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0627      2.00000
      2      -4.4476      2.00000
      3      -0.6544      2.00000
      4      -0.0377      2.00000
      5       3.4537      2.00000
      6       3.5592      2.00000
      7       3.8923      2.00000
      8       4.1265      2.00000
      9       4.4148      2.00000
     10       5.6395      2.00000
     11       7.3290     -0.00000
     12       8.7139     -0.00000
     13       9.2819     -0.00000
     14       9.3090     -0.00000
     15       9.5745     -0.00000
     16       9.9261     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7157      2.00000
      2      -4.1002      2.00000
      3      -1.4829      2.00000
      4      -0.8642      2.00000
      5       3.7396      2.00000
      6       3.8602      2.00000
      7       4.2679      2.00000
      8       4.4404      2.00000
      9       4.7961      2.00000
     10       5.9660      2.00449
     11       6.7638     -0.04215
     12       8.0663     -0.00000
     13       8.4001     -0.00000
     14       8.5397     -0.00000
     15       8.8669     -0.00000
     16       9.1139     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1479      2.00000
      2      -3.5318      2.00000
      3      -2.4599      2.00000
      4      -1.8417      2.00000
      5       4.2268      2.00000
      6       4.3800      2.00000
      7       4.7650      2.00000
      8       4.9318      2.00000
      9       5.2323      2.00000
     10       5.9929      2.00761
     11       6.5076      0.42959
     12       7.0292     -0.00022
     13       7.3520     -0.00000
     14       7.5560     -0.00000
     15       8.0086     -0.00000
     16       8.0620     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.3812      2.00000
      2      -3.3812      2.00000
      3      -2.7633      2.00000
      4      -2.7633      2.00000
      5       4.7208      2.00000
      6       4.7208      2.00000
      7       5.1093      2.00000
      8       5.1093      2.00000
      9       5.4959      2.00000
     10       5.4959      2.00000
     11       6.6621     -0.06810
     12       6.6621     -0.06810
     13       7.1292     -0.00001
     14       7.1292     -0.00001
     15       7.3847     -0.00000
     16       7.3847     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0682      2.00000
      2      -4.5079      2.00000
      3      -0.7592      2.00000
      4       0.0700      2.00000
      5       3.4849      2.00000
      6       3.8682      2.00000
      7       3.8870      2.00000
      8       4.3203      2.00000
      9       4.3325      2.00000
     10       5.4954      2.00000
     11       7.0940     -0.00003
     12       8.5152     -0.00000
     13       9.1331     -0.00000
     14       9.3509     -0.00000
     15       9.6300     -0.00000
     16      10.1404     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9527      2.00000
      2      -4.3916      2.00000
      3      -0.9674      2.00000
      4      -0.1968      2.00000
      5       3.1388      2.00000
      6       3.5517      2.00000
      7       3.8456      2.00000
      8       4.7546      2.00000
      9       5.0131      2.00000
     10       5.6069      2.00000
     11       6.9760     -0.00089
     12       7.8983     -0.00000
     13       8.8498     -0.00000
     14       9.2816     -0.00000
     15       9.6972     -0.00000
     16      10.0285     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6098      2.00000
      2      -4.0461      2.00000
      3      -1.5816      2.00000
      4      -0.9117      2.00000
      5       2.8907      2.00000
      6       3.6626      2.00000
      7       3.9866      2.00000
      8       5.3114      2.00000
      9       5.5466      2.00000
     10       5.9362      2.00237
     11       6.5610      0.13457
     12       6.9645     -0.00117
     13       7.8034     -0.00000
     14       8.7765     -0.00000
     15       9.8512     -0.00000
     16      10.0132     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0517      2.00000
      2      -3.4821      2.00000
      3      -2.4378      2.00000
      4      -1.8285      2.00000
      5       3.1774      2.00000
      6       4.0648      2.00000
      7       4.4089      2.00000
      8       4.8394      2.00000
      9       5.5583      2.00000
     10       5.8842      2.00069
     11       6.5005      0.47843
     12       7.0560     -0.00010
     13       7.4148     -0.00000
     14       8.0354     -0.00000
     15       8.8652     -0.00000
     16       9.0849     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3070      2.00000
      2      -3.3070      2.00000
      3      -2.7244      2.00000
      4      -2.7244      2.00000
      5       3.8439      2.00000
      6       3.8439      2.00000
      7       4.7211      2.00000
      8       4.7211      2.00000
      9       5.2595      2.00000
     10       5.2595      2.00000
     11       7.1408     -0.00001
     12       7.1408     -0.00001
     13       7.9172     -0.00000
     14       7.9172     -0.00000
     15       8.0806     -0.00000
     16       8.0806     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7963      2.00000
      2      -4.2871      2.00000
      3      -1.5528      2.00000
      4      -0.6680      2.00000
      5       3.8115      2.00000
      6       4.1972      2.00000
      7       4.6033      2.00000
      8       4.6080      2.00000
      9       4.9975      2.00000
     10       5.6389      2.00000
     11       6.4654      0.74709
     12       8.0557     -0.00000
     13       8.2592     -0.00000
     14       8.9292     -0.00000
     15       9.1132     -0.00000
     16       9.2632     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6839      2.00000
      2      -4.1731      2.00000
      3      -1.6107      2.00000
      4      -0.7654      2.00000
      5       3.1381      2.00000
      6       3.5506      2.00000
      7       4.0483      2.00000
      8       5.5835      2.00000
      9       5.7367      2.00001
     10       5.9012      2.00105
     11       6.4499      0.87585
     12       6.9046     -0.00446
     13       7.7725     -0.00000
     14       9.1213     -0.00000
     15       9.5742     -0.00000
     16      10.2148     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3523      2.00000
      2      -3.8358      2.00000
      3      -1.8691      2.00000
      4      -1.1349      2.00000
      5       2.3609      2.00000
      6       2.9828      2.00000
      7       4.2563      2.00000
      8       4.9123      2.00000
      9       5.6917      2.00000
     10       6.1415      2.05807
     11       6.1750      2.06930
     12       7.4299     -0.00000
     13       7.8339     -0.00000
     14       8.7378     -0.00000
     15      10.7061     -0.00000
     16      10.8714     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8218      2.00000
      2      -3.2923      2.00000
      3      -2.4238      2.00000
      4      -1.8031      2.00000
      5       2.2598      2.00000
      6       3.0346      2.00000
      7       3.6695      2.00000
      8       4.4880      2.00000
      9       4.8960      2.00000
     10       5.8575      2.00034
     11       6.6078     -0.00889
     12       7.8714     -0.00000
     13       8.6624     -0.00000
     14       8.7918     -0.00000
     15      10.2958     -0.00000
     16      10.6801     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1416      2.00000
      2      -3.1416      2.00000
      3      -2.5834      2.00000
      4      -2.5834      2.00000
      5       2.7592      2.00000
      6       2.7592      2.00000
      7       3.6211      2.00000
      8       3.6211      2.00000
      9       5.3546      2.00000
     10       5.3546      2.00000
     11       7.2462     -0.00000
     12       7.2462     -0.00000
     13       9.5234     -0.00000
     14       9.5234     -0.00000
     15       9.7791     -0.00000
     16       9.7791     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4375      2.00000
      2      -3.9548      2.00000
      3      -2.2852      2.00000
      4      -1.4538      2.00000
      5       4.1862      2.00000
      6       4.6336      2.00000
      7       5.0127      2.00000
      8       5.3562      2.00000
      9       5.6385      2.00000
     10       5.8516      2.00029
     11       6.1672      2.06744
     12       7.1764     -0.00000
     13       7.3211     -0.00000
     14       8.1033     -0.00000
     15       8.1317     -0.00000
     16       8.6623     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3301      2.00000
      2      -3.8449      2.00000
      3      -2.2672      2.00000
      4      -1.4521      2.00000
      5       3.4402      2.00000
      6       3.7948      2.00000
      7       4.4128      2.00000
      8       5.3359      2.00000
      9       5.8411      2.00022
     10       5.9886      2.00702
     11       6.2543      2.02425
     12       7.0269     -0.00024
     13       7.5222     -0.00000
     14       8.5779     -0.00000
     15       8.9669     -0.00000
     16       9.7706     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0172      2.00000
      2      -3.5229      2.00000
      3      -2.2787      2.00000
      4      -1.5237      2.00000
      5       2.3145      2.00000
      6       2.8023      2.00000
      7       3.9665      2.00000
      8       4.5605      2.00000
      9       4.9253      2.00000
     10       5.8372      2.00020
     11       6.3788      1.45657
     12       8.1272     -0.00000
     13       8.9610     -0.00000
     14       9.0065     -0.00000
     15      10.5242     -0.00000
     16      11.1019     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5336      2.00000
      2      -3.0182      2.00000
      3      -2.4903      2.00000
      4      -1.8391      2.00000
      5       1.8050      2.00000
      6       2.4206      2.00000
      7       2.8160      2.00000
      8       3.5919      2.00000
      9       5.0726      2.00000
     10       5.7513      2.00001
     11       6.8271     -0.01819
     12       7.9063     -0.00000
     13      10.0773     -0.00000
     14      10.3458     -0.00000
     15      10.6895     -0.00000
     16      11.5331     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9662      2.00000
      2      -2.9662      2.00000
      3      -2.4040      2.00000
      4      -2.4040      2.00000
      5       2.0224      2.00000
      6       2.0224      2.00000
      7       2.7547      2.00000
      8       2.7547      2.00000
      9       5.4690      2.00000
     10       5.4690      2.00000
     11       7.3822     -0.00000
     12       7.3822     -0.00000
     13      10.4963     -0.00000
     14      10.4963     -0.00000
     15      11.3523     -0.00000
     16      11.3523     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2694      2.00000
      2      -3.6973      2.00000
      3      -2.5617      2.00000
      4      -1.9134      2.00000
      5       4.2280      2.00000
      6       4.8422      2.00000
      7       5.3140      2.00000
      8       5.6032      2.00000
      9       5.9905      2.00728
     10       6.1819      2.07041
     11       6.6319     -0.04666
     12       6.8182     -0.02084
     13       6.9706     -0.00101
     14       7.2452     -0.00000
     15       7.5439     -0.00000
     16       8.1243     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1646      2.00000
      2      -3.5912      2.00000
      3      -2.5244      2.00000
      4      -1.8768      2.00000
      5       3.6219      2.00000
      6       4.0908      2.00000
      7       4.4516      2.00000
      8       5.0160      2.00000
      9       5.6087      2.00000
     10       5.9101      2.00130
     11       6.4124      1.19149
     12       7.4660     -0.00000
     13       7.9054     -0.00000
     14       8.1220     -0.00000
     15       8.6456     -0.00000
     16       9.0996     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8619      2.00000
      2      -3.2839      2.00000
      3      -2.4663      2.00000
      4      -1.8235      2.00000
      5       2.4007      2.00000
      6       2.9129      2.00000
      7       3.6423      2.00000
      8       4.1670      2.00000
      9       4.7453      2.00000
     10       5.8434      2.00023
     11       6.6846     -0.07077
     12       7.9209     -0.00000
     13       9.4855     -0.00000
     14       9.8975     -0.00000
     15      10.1929     -0.00000
     16      10.6287     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4051      2.00000
      2      -2.8178      2.00000
      3      -2.5490      2.00000
      4      -1.9217      2.00000
      5       1.7335      2.00000
      6       2.2555      2.00000
      7       2.5219      2.00000
      8       3.0777      2.00000
      9       5.0757      2.00000
     10       5.7547      2.00002
     11       7.0755     -0.00006
     12       7.8199     -0.00000
     13      10.5305     -0.00000
     14      11.0825     -0.00000
     15      11.2202     -0.00000
     16      11.4874     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9027      2.00000
      2      -2.9027      2.00000
      3      -2.2974      2.00000
      4      -2.2974      2.00000
      5       1.8042      2.00000
      6       1.8042      2.00000
      7       2.3645      2.00000
      8       2.3645      2.00000
      9       5.4740      2.00000
     10       5.4740      2.00000
     11       7.5029     -0.00000
     12       7.5029     -0.00000
     13      10.6818     -0.00000
     14      10.6818     -0.00000
     15      11.8148     -0.00000
     16      11.8148     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.5309      2.00000
      2      -3.8309      2.00000
      3      -2.1304      2.00000
      4      -1.6670      2.00000
      5       3.9013      2.00000
      6       4.5310      2.00000
      7       5.1389      2.00000
      8       5.1410      2.00000
      9       5.8685      2.00046
     10       6.4004      1.28982
     11       6.6276     -0.04153
     12       7.3372     -0.00000
     13       7.5033     -0.00000
     14       7.7193     -0.00000
     15       7.8664     -0.00000
     16       8.0979     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4220      2.00000
      2      -3.7229      2.00000
      3      -2.1240      2.00000
      4      -1.6493      2.00000
      5       3.3317      2.00000
      6       3.9558      2.00000
      7       4.0655      2.00000
      8       5.4698      2.00000
      9       5.9012      2.00105
     10       6.3561      1.61473
     11       6.4800      0.63103
     12       6.9971     -0.00052
     13       7.6514     -0.00000
     14       7.9769     -0.00000
     15       9.2453     -0.00000
     16       9.3950     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1035      2.00000
      2      -3.4083      2.00000
      3      -2.1783      2.00000
      4      -1.6617      2.00000
      5       2.2845      2.00000
      6       2.8517      2.00000
      7       4.1286      2.00000
      8       4.2477      2.00000
      9       4.6848      2.00000
     10       6.2066      2.06862
     11       6.7372     -0.05441
     12       7.8473     -0.00000
     13       8.5074     -0.00000
     14       9.4420     -0.00000
     15      10.6421     -0.00000
     16      10.7754     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6059      2.00000
      2      -2.9219      2.00000
      3      -2.4649      2.00000
      4      -1.8739      2.00000
      5       1.8730      2.00000
      6       2.3338      2.00000
      7       2.9900      2.00000
      8       3.3407      2.00000
      9       4.8375      2.00000
     10       5.8759      2.00056
     11       7.1247     -0.00001
     12       7.7935     -0.00000
     13       9.8259     -0.00000
     14      10.7195     -0.00000
     15      11.0113     -0.00000
     16      11.4155     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0057      2.00000
      2      -3.0057      2.00000
      3      -2.3512      2.00000
      4      -2.3512      2.00000
      5       2.1626      2.00000
      6       2.1626      2.00000
      7       2.5613      2.00000
      8       2.5613      2.00000
      9       5.3683      2.00000
     10       5.3683      2.00000
     11       7.5255     -0.00000
     12       7.5255     -0.00000
     13      10.8350     -0.00000
     14      10.8350     -0.00000
     15      11.1608     -0.00000
     16      11.1608     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8802      2.00000
      2      -4.1750      2.00000
      3      -1.3476      2.00000
      4      -0.9517      2.00000
      5       3.5891      2.00000
      6       4.1067      2.00000
      7       4.3748      2.00000
      8       4.7201      2.00000
      9       5.1844      2.00000
     10       6.0649      2.02506
     11       7.1447     -0.00001
     12       8.1364     -0.00000
     13       8.5159     -0.00000
     14       8.5359     -0.00000
     15       8.6244     -0.00000
     16       8.7772     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7668      2.00000
      2      -4.0625      2.00000
      3      -1.4339      2.00000
      4      -1.0094      2.00000
      5       3.0840      2.00000
      6       3.6748      2.00000
      7       3.7213      2.00000
      8       5.3466      2.00000
      9       6.0542      2.02147
     10       6.2065      2.06864
     11       7.0594     -0.00009
     12       7.1399     -0.00001
     13       7.4510     -0.00000
     14       8.3979     -0.00000
     15       9.7297     -0.00000
     16       9.9684     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4312      2.00000
      2      -3.7306      2.00000
      3      -1.7761      2.00000
      4      -1.2625      2.00000
      5       2.4406      2.00000
      6       2.8809      2.00000
      7       4.0147      2.00000
      8       5.0704      2.00000
      9       5.4030      2.00000
     10       6.4125      1.19023
     11       6.5739      0.08484
     12       7.2663     -0.00000
     13       8.0749     -0.00000
     14       8.3843     -0.00000
     15      10.6168     -0.00000
     16      10.9433     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8911      2.00000
      2      -3.1999      2.00000
      3      -2.4207      2.00000
      4      -1.8075      2.00000
      5       2.4488      2.00000
      6       2.7756      2.00000
      7       3.9314      2.00000
      8       4.1191      2.00000
      9       4.6763      2.00000
     10       5.9325      2.00218
     11       6.8940     -0.00553
     12       7.8368     -0.00000
     13       8.3026     -0.00000
     14       9.2805     -0.00000
     15      10.1515     -0.00000
     16      11.1187     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1890      2.00000
      2      -3.1890      2.00000
      3      -2.5200      2.00000
      4      -2.5200      2.00000
      5       2.9975      2.00000
      6       2.9975      2.00000
      7       3.2855      2.00000
      8       3.2855      2.00000
      9       5.2410      2.00000
     10       5.2410      2.00000
     11       7.4231     -0.00000
     12       7.4231     -0.00000
     13       9.1999     -0.00000
     14       9.1999     -0.00000
     15      10.2921     -0.00000
     16      10.2921     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.1136      2.00000
      2      -4.4472      2.00000
      3      -0.5894      2.00000
      4      -0.1668      2.00000
      5       3.4136      2.00000
      6       3.7220      2.00000
      7       3.8198      2.00000
      8       4.3925      2.00000
      9       4.4334      2.00000
     10       5.7253      2.00001
     11       7.5720     -0.00000
     12       8.4830     -0.00000
     13       9.0070     -0.00000
     14       9.1531     -0.00000
     15       9.6080     -0.00000
     16       9.8095     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9976      2.00000
      2      -4.3316      2.00000
      3      -0.8430      2.00000
      4      -0.3692      2.00000
      5       3.1872      2.00000
      6       3.5169      2.00000
      7       3.6961      2.00000
      8       4.4728      2.00000
      9       5.2866      2.00000
     10       5.8473      2.00026
     11       7.3703     -0.00000
     12       8.1720     -0.00000
     13       8.3827     -0.00000
     14       8.9849     -0.00000
     15       9.5535     -0.00000
     16      10.0674     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6528      2.00000
      2      -3.9885      2.00000
      3      -1.5388      2.00000
      4      -0.9706      2.00000
      5       3.0890      2.00000
      6       3.3710      2.00000
      7       3.9098      2.00000
      8       5.0303      2.00000
      9       5.7289      2.00001
     10       6.1925      2.07088
     11       6.8434     -0.01397
     12       7.1361     -0.00001
     13       7.4852     -0.00000
     14       8.6102     -0.00000
     15       9.5266     -0.00000
     16      10.4501     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0905      2.00000
      2      -3.4303      2.00000
      3      -2.4450      2.00000
      4      -1.8190      2.00000
      5       3.4394      2.00000
      6       3.6703      2.00000
      7       4.4024      2.00000
      8       4.9504      2.00000
      9       5.2399      2.00000
     10       5.9702      2.00489
     11       6.6261     -0.03946
     12       6.8978     -0.00512
     13       7.6623     -0.00000
     14       8.0606     -0.00000
     15       8.5072     -0.00000
     16       9.5953     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.3363      2.00000
      2      -3.3363      2.00000
      3      -2.6852      2.00000
      4      -2.6852      2.00000
      5       4.1014      2.00000
      6       4.1014      2.00000
      7       4.3469      2.00000
      8       4.3469      2.00000
      9       5.2102      2.00000
     10       5.2102      2.00000
     11       7.1893     -0.00000
     12       7.1893     -0.00000
     13       7.6077     -0.00000
     14       7.6077     -0.00000
     15       8.5763     -0.00000
     16       8.5763     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.824 -67.399   0.032  -0.003  -0.000   0.051  -0.005  -0.000
-67.399 116.494  -0.052   0.005   0.000  -0.084   0.008   0.000
  0.032  -0.052   9.194   0.000  -0.000  14.643   0.000  -0.000
 -0.003   0.005   0.000   9.196  -0.000   0.000  14.644  -0.000
 -0.000   0.000  -0.000  -0.000   9.195  -0.000  -0.000  14.644
  0.051  -0.084  14.643   0.000  -0.000  23.329   0.000  -0.000
 -0.005   0.008   0.000  14.644  -0.000   0.000  23.331  -0.000
 -0.000   0.000  -0.000  -0.000  14.644  -0.000  -0.000  23.331
 -0.000   0.000  -0.000  -0.000   0.004  -0.000  -0.000   0.006
  0.000  -0.000  -0.001   0.004  -0.000  -0.001   0.007  -0.000
  0.001  -0.001  -0.002  -0.000   0.000  -0.004  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
  0.001  -0.001  -0.004   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.007  -0.108   0.004   0.000   0.019   0.001   0.000   0.000  -0.001  -0.006   0.000   0.002
  0.007   0.006   0.048  -0.004  -0.000  -0.012   0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.108   0.048   2.648  -0.032  -0.000  -0.658   0.013   0.000   0.000   0.002  -0.050  -0.000  -0.009
  0.004  -0.004  -0.032   2.386   0.000   0.013  -0.571   0.000   0.000   0.035  -0.015   0.000  -0.002
  0.000  -0.000   0.000   0.000   2.677   0.000   0.000  -0.683   0.120  -0.000   0.000  -0.003  -0.000
  0.019  -0.012  -0.658   0.013   0.000   0.193  -0.004   0.000   0.000  -0.001   0.013   0.000   0.002
  0.001   0.001   0.013  -0.571   0.000  -0.004   0.163   0.000   0.000  -0.009   0.004   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.683   0.000   0.000   0.204  -0.030   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.120  -0.000   0.000  -0.030   0.019   0.000  -0.000  -0.001   0.000
 -0.001  -0.000   0.002   0.035   0.000  -0.001  -0.009   0.000   0.000   0.005   0.002   0.000  -0.000
 -0.006   0.000  -0.050  -0.015   0.000   0.013   0.004   0.000   0.000   0.002   0.020   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.003   0.000   0.000   0.001  -0.001   0.000   0.000   0.005   0.000
  0.002   0.000  -0.009  -0.002   0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.49950    -7.49950    -7.49950
  Ewald    -204.05853  -219.51421  -217.36735     0.00000    -3.37125    -0.00000
  Hartree    11.13349     5.19548     9.95597    -0.00000    -0.46844    -0.00000
  E(xc)     -79.92143   -79.90472   -79.56209    -0.00000    -0.04202     0.00000
  Local    -114.74478   -94.83358  -102.24675     0.00000     3.23447     0.00000
  n-local   331.56115   331.55221   328.76038    -0.14434     0.13118    -0.91921
  augment   -68.59774   -68.79217   -68.48865     0.00000    -0.13261     0.00000
  Kinetic   131.69019   133.44302   135.83171     0.78548     0.84815    -0.10413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43714    -0.35345    -0.61628     0.00000     0.19948     0.00000
  in kB      -5.50806    -4.45348    -7.76531     0.00000     2.51346     0.00000
  external pressure =       -5.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      127.15
      direct lattice vectors                 reciprocal lattice vectors
     4.334668905  0.000000000  0.000000000     0.230698128  0.000000000  0.000000000
     0.000000000  4.566785677 -0.634946766     0.000000000  0.216972396 -0.014384781
     0.000000000  0.421968671  6.364751452     0.000000000  0.021645138  0.155680302

  length of vectors
     4.334668905  4.610714567  6.378723901     0.230698128  0.217448712  0.157177824


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.327E-13 0.100E+02 -.386E+01   -.777E-14 -.144E+02 0.420E+01   0.000E+00 0.436E+01 -.275E+00   0.121E-14 -.792E-03 -.753E-04
   -.215E-13 -.952E+01 -.383E+01   0.840E-14 0.131E+02 0.410E+01   0.139E-16 -.353E+01 -.270E+00   -.119E-14 0.102E-02 -.703E-03
   -.355E-13 0.952E+01 0.383E+01   0.162E-14 -.131E+02 -.410E+01   -.139E-16 0.353E+01 0.270E+00   0.140E-14 -.102E-02 0.703E-03
   -.155E-13 -.100E+02 0.386E+01   -.180E-14 0.144E+02 -.420E+01   0.000E+00 -.436E+01 0.275E+00   -.101E-14 0.792E-03 0.753E-04
 -----------------------------------------------------------------------------------------------
   -.105E-12 0.121E-05 0.172E-04   0.454E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   0.416E-15 0.164E-08 0.909E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25100      3.73218      4.17612         0.000000     -0.052311      0.060350
      1.08367      1.13896      4.72001         0.000000      0.040923      0.005697
      3.25100      3.84979      1.00980         0.000000     -0.040923     -0.005697
      1.08367      1.25658      1.55369         0.000000      0.052311     -0.060350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.26160280 eV

  energy  without entropy=      -16.26089739  energy(sigma->0) =      -16.26136766
 
 d Force = 0.1748586E-02[ 0.687E-03, 0.281E-02]  d Energy = 0.6840752E-02-0.509E-02
 d Force =-0.7799574E+00[-0.787E+00,-0.773E+00]  d Ewald  =-0.4458803E+01 0.368E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.9656: real time    5.0333


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0097
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8959: real time    0.8985
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9105: real time    0.9199

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.6339843E-02  (-0.5734767E-01)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1950352 magnetization 

 Broyden mixing:
  rms(total) = 0.27208E-01    rms(broyden)= 0.27206E-01
  rms(prec ) = 0.47525E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.54766731
  Ewald energy   TEWEN  =      -642.03592120
  -Hartree energ DENC   =       -26.51416297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.85562157
  PAW double counting   =      1121.05868016     -905.41944305
  entropy T*S    EENTRO =        -0.00012403
  eigenvalues    EBANDS =        28.24353646
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26793994 eV

  energy without entropy =      -16.26781591  energy(sigma->0) =      -16.26789860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0130
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9686: real time    0.9716
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9822: real time    0.9962

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.1722243E-03  (-0.1538213E-02)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1934281 magnetization 

 Broyden mixing:
  rms(total) = 0.16459E-01    rms(broyden)= 0.16459E-01
  rms(prec ) = 0.29170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  1.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.54766731
  Ewald energy   TEWEN  =      -642.03592120
  -Hartree energ DENC   =       -26.42016743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.84256592
  PAW double counting   =      1127.25820531     -911.62069822
  entropy T*S    EENTRO =        -0.00006465
  eigenvalues    EBANDS =        28.13798370
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26811216 eV

  energy without entropy =      -16.26804751  energy(sigma->0) =      -16.26809061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0136
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9779: real time    0.9831
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9917: real time    1.0084

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.6500339E-03  (-0.1509832E-03)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1965684 magnetization 

 Broyden mixing:
  rms(total) = 0.33571E-02    rms(broyden)= 0.33570E-02
  rms(prec ) = 0.48765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6144
  1.0519  2.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.54766731
  Ewald energy   TEWEN  =      -642.03592120
  -Hartree energ DENC   =       -26.29816196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.82051748
  PAW double counting   =      1135.77425004     -920.13944718
  entropy T*S    EENTRO =        -0.00000418
  eigenvalues    EBANDS =        27.99722359
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26746213 eV

  energy without entropy =      -16.26745796  energy(sigma->0) =      -16.26746074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9925: real time    1.0019
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0067: real time    1.0272

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.9175187E-05  (-0.8269466E-05)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1970416 magnetization 

 Broyden mixing:
  rms(total) = 0.22857E-02    rms(broyden)= 0.22857E-02
  rms(prec ) = 0.27643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8563
  0.9820  2.2934  2.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.54766731
  Ewald energy   TEWEN  =      -642.03592120
  -Hartree energ DENC   =       -26.28874811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.81774016
  PAW double counting   =      1134.98513077     -919.35247318
  entropy T*S    EENTRO =        -0.00000079
  eigenvalues    EBANDS =        27.98716512
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26747131 eV

  energy without entropy =      -16.26747051  energy(sigma->0) =      -16.26747104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0041: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7236: real time    0.7653
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7302: real time    0.7796

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2211224E-05  (-0.6236551E-06)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1970416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.54766731
  Ewald energy   TEWEN  =      -642.03592120
  -Hartree energ DENC   =       -26.28922702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.81655388
  PAW double counting   =      1132.81834128     -917.18816998
  entropy T*S    EENTRO =        -0.00000236
  eigenvalues    EBANDS =        27.98894340
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26747352 eV

  energy without entropy =      -16.26747116  energy(sigma->0) =      -16.26747273


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.3745       2 -86.4430       3 -86.4430       4 -86.3745
 
 
 
 E-fermi :   6.5266     XC(G=0):  -9.3455     alpha+bet :-11.3339


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6647      2.00000
      2      -3.5171      2.00000
      3      -0.7864      2.00000
      4       1.0725      2.00000
      5       1.6719      2.00000
      6       3.1640      2.00000
      7       3.3509      2.00000
      8       4.6155      2.00000
      9       5.0758      2.00000
     10       5.3056      2.00000
     11       8.1045     -0.00000
     12       9.3671     -0.00000
     13       9.6922     -0.00000
     14       9.8481     -0.00000
     15      10.7492     -0.00000
     16      10.8680     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5472      2.00000
      2      -3.3983      2.00000
      3      -1.1270      2.00000
      4       1.0037      2.00000
      5       1.4883      2.00000
      6       3.2516      2.00000
      7       3.4208      2.00000
      8       4.6851      2.00000
      9       5.1858      2.00000
     10       5.2315      2.00000
     11       8.4107     -0.00000
     12       8.9822     -0.00000
     13       9.4673     -0.00000
     14      10.0909     -0.00000
     15      10.1108     -0.00000
     16      10.7544     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1974      2.00000
      2      -3.0445      2.00000
      3      -1.9505      2.00000
      4       0.2717      2.00000
      5       1.6723      2.00000
      6       3.5850      2.00000
      7       3.6882      2.00000
      8       4.3823      2.00000
      9       5.3254      2.00000
     10       5.5942      2.00000
     11       7.7586     -0.00000
     12       7.8915     -0.00000
     13       9.7427     -0.00000
     14       9.7569     -0.00000
     15       9.7749     -0.00000
     16      10.8214     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6255      2.00000
      2      -2.9285      2.00000
      3      -2.4644      2.00000
      4      -0.7309      2.00000
      5       2.1831      2.00000
      6       3.6528      2.00000
      7       4.1311      2.00000
      8       4.1584      2.00000
      9       5.7827      2.00000
     10       5.9477      2.00033
     11       6.7466     -0.06524
     12       6.8376     -0.05030
     13       8.7461     -0.00000
     14       8.7694     -0.00000
     15      10.2138     -0.00000
     16      11.0443     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8535      2.00000
      2      -3.8535      2.00000
      3      -1.6783      2.00000
      4      -1.6783      2.00000
      5       2.8718      2.00000
      6       2.8718      2.00000
      7       4.5248      2.00000
      8       4.5248      2.00000
      9       5.8095      2.00000
     10       5.8095      2.00000
     11       6.5712      0.63289
     12       6.5712      0.63289
     13       8.2363     -0.00000
     14       8.2363     -0.00000
     15      10.7350     -0.00000
     16      10.7350     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5766      2.00000
      2      -3.4331      2.00000
      3      -1.1548      2.00000
      4       1.0033      2.00000
      5       1.4433      2.00000
      6       3.4414      2.00000
      7       3.4585      2.00000
      8       4.8354      2.00000
      9       5.1810      2.00000
     10       5.3220      2.00000
     11       8.1582     -0.00000
     12       9.0909     -0.00000
     13       9.4298     -0.00000
     14       9.8151     -0.00000
     15      10.4298     -0.00000
     16      10.7226     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4599      2.00000
      2      -3.3150      2.00000
      3      -1.3811      2.00000
      4       0.8329      2.00000
      5       1.4772      2.00000
      6       2.8057      2.00000
      7       4.2115      2.00000
      8       4.4444      2.00000
      9       4.8970      2.00000
     10       6.0099      2.00158
     11       7.6291     -0.00000
     12       9.1387     -0.00000
     13       9.4971     -0.00000
     14       9.5687     -0.00000
     15      10.2297     -0.00000
     16      10.7187     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1134      2.00000
      2      -2.9636      2.00000
      3      -2.0299      2.00000
      4       0.1952      2.00000
      5       1.7503      2.00000
      6       2.6034      2.00000
      7       4.1744      2.00000
      8       4.5531      2.00000
      9       4.8128      2.00000
     10       6.2711      2.07011
     11       6.8356     -0.05122
     12       8.6137     -0.00000
     13       9.2843     -0.00000
     14       9.7069     -0.00000
     15      10.1031     -0.00000
     16      11.0163     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5490      2.00000
      2      -2.9110      2.00000
      3      -2.3897      2.00000
      4      -0.7112      2.00000
      5       2.2521      2.00000
      6       2.9123      2.00000
      7       3.6422      2.00000
      8       4.4824      2.00000
      9       4.7833      2.00000
     10       6.0353      2.00280
     11       6.6927      0.00530
     12       8.2718     -0.00000
     13       8.5107     -0.00000
     14       9.9295     -0.00000
     15      10.2056     -0.00000
     16      10.4768     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7946      2.00000
      2      -3.7946      2.00000
      3      -1.6191      2.00000
      4      -1.6191      2.00000
      5       2.9142      2.00000
      6       2.9142      2.00000
      7       3.6048      2.00000
      8       3.6048      2.00000
      9       5.4505      2.00000
     10       5.4505      2.00000
     11       7.2495     -0.00000
     12       7.2495     -0.00000
     13       9.2383     -0.00000
     14       9.2383     -0.00000
     15      10.4146     -0.00000
     16      10.4146     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3248      2.00000
      2      -3.1975      2.00000
      3      -1.9283      2.00000
      4       0.3264      2.00000
      5       1.5639      2.00000
      6       3.7658      2.00000
      7       4.1237      2.00000
      8       4.4059      2.00000
      9       5.4765      2.00000
     10       6.1014      2.01041
     11       7.7757     -0.00000
     12       7.9995     -0.00000
     13       9.5518     -0.00000
     14       9.6486     -0.00000
     15       9.8007     -0.00000
     16      10.6656     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2109      2.00000
      2      -3.0815      2.00000
      3      -1.9987      2.00000
      4       0.2524      2.00000
      5       1.6680      2.00000
      6       2.7339      2.00000
      7       4.2547      2.00000
      8       4.6070      2.00000
      9       5.1677      2.00000
     10       6.4803      1.38048
     11       7.0043     -0.00376
     12       8.5824     -0.00000
     13       9.2644     -0.00000
     14       9.6172     -0.00000
     15      10.1493     -0.00000
     16      10.9440     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8747      2.00000
      2      -2.7389      2.00000
      3      -2.2939      2.00000
      4      -0.0615      2.00000
      5       1.9676      2.00000
      6       2.0171      2.00000
      7       3.7074      2.00000
      8       4.1895      2.00000
      9       4.6077      2.00000
     10       6.3729      1.96326
     11       7.0066     -0.00358
     12       8.8890     -0.00000
     13       9.3232     -0.00000
     14      10.0712     -0.00000
     15      10.3189     -0.00000
     16      11.7387     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3355      2.00000
      2      -2.8951      2.00000
      3      -2.1824      2.00000
      4      -0.6884      2.00000
      5       1.9467      2.00000
      6       2.4468      2.00000
      7       3.3968      2.00000
      8       3.5378      2.00000
      9       3.9060      2.00000
     10       5.3171      2.00000
     11       7.9533     -0.00000
     12       9.1889     -0.00000
     13       9.8688     -0.00000
     14       9.9606     -0.00000
     15      10.1756     -0.00000
     16      11.1235     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6399      2.00000
      2      -3.6399      2.00000
      3      -1.4645      2.00000
      4      -1.4645      2.00000
      5       2.4691      2.00000
      6       2.4691      2.00000
      7       3.0286      2.00000
      8       3.0286      2.00000
      9       4.3820      2.00000
     10       4.3820      2.00000
     11       8.9743     -0.00000
     12       8.9743     -0.00000
     13       9.5562     -0.00000
     14       9.5562     -0.00000
     15      10.9228     -0.00000
     16      10.9228     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9714      2.00000
      2      -2.9314      2.00000
      3      -2.6267      2.00000
      4      -0.4289      2.00000
      5       1.9230      2.00000
      6       3.7675      2.00000
      7       4.1966      2.00000
      8       4.9479      2.00000
      9       5.8646      2.00003
     10       6.8570     -0.04140
     11       7.0328     -0.00201
     12       7.0702     -0.00083
     13       8.8864     -0.00000
     14       8.9064     -0.00000
     15       9.8316     -0.00000
     16      11.1720     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8624      2.00000
      2      -2.8390      2.00000
      3      -2.5940      2.00000
      4      -0.4141      2.00000
      5       2.0160      2.00000
      6       3.0054      2.00000
      7       3.7616      2.00000
      8       4.7944      2.00000
      9       5.1542      2.00000
     10       6.5108      1.13346
     11       7.0415     -0.00165
     12       8.5198     -0.00000
     13       8.7498     -0.00000
     14       9.7157     -0.00000
     15      10.2891     -0.00000
     16      10.7972     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5441      2.00000
      2      -2.7339      2.00000
      3      -2.4014      2.00000
      4      -0.4504      2.00000
      5       1.9024      2.00000
      6       2.2831      2.00000
      7       3.5395      2.00000
      8       3.7202      2.00000
      9       3.8906      2.00000
     10       5.6254      2.00000
     11       8.1919     -0.00000
     12       9.1396     -0.00000
     13      10.0560     -0.00000
     14      10.2016     -0.00000
     15      10.3548     -0.00000
     16      11.0670     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0498      2.00000
      2      -2.9557      2.00000
      3      -1.9119      2.00000
      4      -0.7315      2.00000
      5       1.4372      2.00000
      6       2.4856      2.00000
      7       2.6876      2.00000
      8       3.2203      2.00000
      9       3.6103      2.00000
     10       4.4299      2.00000
     11       8.7507     -0.00000
     12       9.5162     -0.00000
     13       9.6081     -0.00000
     14      10.9837     -0.00000
     15      11.2077     -0.00000
     16      11.5429     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4625      2.00000
      2      -3.4625      2.00000
      3      -1.2899      2.00000
      4      -1.2899      2.00000
      5       1.6871      2.00000
      6       1.6871      2.00000
      7       3.1178      2.00000
      8       3.1178      2.00000
      9       3.6202      2.00000
     10       3.6202      2.00000
     11       8.9040     -0.00000
     12       8.9040     -0.00000
     13      10.6924     -0.00000
     14      10.6924     -0.00000
     15      11.4063     -0.00000
     16      11.4063     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7549      2.00000
      2      -3.1134      2.00000
      3      -2.6149      2.00000
      4      -0.7788      2.00000
      5       2.1670      2.00000
      6       3.4194      2.00000
      7       4.4606      2.00000
      8       5.6484      2.00000
      9       6.0456      2.00350
     10       6.1078      2.01166
     11       6.6324      0.22926
     12       7.9395     -0.00000
     13       8.0601     -0.00000
     14       8.4653     -0.00000
     15       9.9421     -0.00000
     16      11.4259     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6493      2.00000
      2      -3.0620      2.00000
      3      -2.5185      2.00000
      4      -0.7376      2.00000
      5       2.2498      2.00000
      6       3.2564      2.00000
      7       3.4472      2.00000
      8       4.6141      2.00000
      9       5.1462      2.00000
     10       6.6202      0.29603
     11       7.1298     -0.00017
     12       8.0583     -0.00000
     13       9.2194     -0.00000
     14       9.6841     -0.00000
     15      10.0202     -0.00000
     16      11.1317     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3442      2.00000
      2      -2.9731      2.00000
      3      -2.2289      2.00000
      4      -0.6763      2.00000
      5       2.0007      2.00000
      6       2.4746      2.00000
      7       3.2158      2.00000
      8       3.4907      2.00000
      9       3.8875      2.00000
     10       5.1986      2.00000
     11       9.1056     -0.00000
     12       9.1841     -0.00000
     13       9.6885     -0.00000
     14      10.1185     -0.00000
     15      10.7592     -0.00000
     16      11.1787     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8844      2.00000
      2      -3.0332      2.00000
      3      -1.7627      2.00000
      4      -0.7889      2.00000
      5       1.3285      2.00000
      6       2.0993      2.00000
      7       2.7692      2.00000
      8       3.2611      2.00000
      9       3.4317      2.00000
     10       4.0459      2.00000
     11       8.6562     -0.00000
     12       9.2129     -0.00000
     13      10.8646     -0.00000
     14      10.9830     -0.00000
     15      11.0636     -0.00000
     16      11.7538     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3801      2.00000
      2      -3.3801      2.00000
      3      -1.2107      2.00000
      4      -1.2107      2.00000
      5       1.4049      2.00000
      6       1.4049      2.00000
      7       3.0891      2.00000
      8       3.0891      2.00000
      9       3.4080      2.00000
     10       3.4080      2.00000
     11       8.6636     -0.00000
     12       8.6636     -0.00000
     13      11.4163     -0.00000
     14      11.4163     -0.00000
     15      11.6170     -0.00000
     16      11.6170     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5326      2.00000
      2      -3.8595      2.00000
      3      -0.6525      2.00000
      4       1.0660      2.00000
      5       1.9380      2.00000
      6       3.2008      2.00000
      7       3.4734      2.00000
      8       4.4956      2.00000
      9       4.8484      2.00000
     10       5.9854      2.00088
     11       7.8859     -0.00000
     12       8.2167     -0.00000
     13       9.6849     -0.00000
     14       9.8083     -0.00000
     15      10.8115     -0.00000
     16      10.9769     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4151      2.00000
      2      -3.7412      2.00000
      3      -0.9932      2.00000
      4       0.7402      2.00000
      5       2.0131      2.00000
      6       3.3056      2.00000
      7       3.5533      2.00000
      8       4.6101      2.00000
      9       4.9862      2.00000
     10       5.7979      2.00000
     11       7.9968     -0.00000
     12       8.5259     -0.00000
     13       9.1136     -0.00000
     14       9.9148     -0.00000
     15      10.2024     -0.00000
     16      10.5910     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0652      2.00000
      2      -3.3888      2.00000
      3      -1.8170      2.00000
      4      -0.0929      2.00000
      5       2.3129      2.00000
      6       3.6366      2.00000
      7       3.8439      2.00000
      8       4.8521      2.00000
      9       5.2112      2.00000
     10       5.4823      2.00000
     11       7.8338     -0.00000
     12       8.0265     -0.00000
     13       8.3674     -0.00000
     14       9.3032     -0.00000
     15       9.6709     -0.00000
     16      10.5884     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4931      2.00000
      2      -2.8147      2.00000
      3      -2.7922      2.00000
      4      -1.0904      2.00000
      5       2.8327      2.00000
      6       4.0804      2.00000
      7       4.3090      2.00000
      8       4.4516      2.00000
      9       5.5263      2.00000
     10       5.8112      2.00001
     11       6.7854     -0.06958
     12       6.9671     -0.00789
     13       8.2776     -0.00000
     14       8.5682     -0.00000
     15       8.9109     -0.00000
     16      10.2054     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.7210      2.00000
      2      -3.7210      2.00000
      3      -2.0301      2.00000
      4      -2.0301      2.00000
      5       3.5160      2.00000
      6       3.5160      2.00000
      7       4.6538      2.00000
      8       4.6538      2.00000
      9       5.7816      2.00000
     10       5.7816      2.00000
     11       6.4860      1.33647
     12       6.4860      1.33647
     13       7.9093     -0.00000
     14       7.9093     -0.00000
     15       9.5307     -0.00000
     16       9.5307     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4350      2.00000
      2      -3.7960      2.00000
      3      -1.0562      2.00000
      4       0.8193      2.00000
      5       2.0099      2.00000
      6       3.5533      2.00000
      7       3.5914      2.00000
      8       4.7426      2.00000
      9       4.9354      2.00000
     10       5.7333      2.00000
     11       7.8885     -0.00000
     12       8.2628     -0.00000
     13       9.1572     -0.00000
     14       9.7402     -0.00000
     15      10.5087     -0.00000
     16      10.6430     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3184      2.00000
      2      -3.6781      2.00000
      3      -1.2734      2.00000
      4       0.5610      2.00000
      5       2.1143      2.00000
      6       2.8826      2.00000
      7       4.2840      2.00000
      8       4.3947      2.00000
      9       5.2977      2.00000
     10       5.8498      2.00002
     11       7.6893     -0.00000
     12       7.9992     -0.00000
     13       9.2558     -0.00000
     14       9.4470     -0.00000
     15      10.4537     -0.00000
     16      10.7524     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9722      2.00000
      2      -3.3274      2.00000
      3      -1.9057      2.00000
      4      -0.1482      2.00000
      5       2.4278      2.00000
      6       2.6587      2.00000
      7       4.2231      2.00000
      8       4.8792      2.00000
      9       5.0816      2.00000
     10       6.1316      2.01731
     11       6.7677     -0.07080
     12       8.2478     -0.00000
     13       8.4792     -0.00000
     14       9.4837     -0.00000
     15      10.0773     -0.00000
     16      10.8308     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4086      2.00000
      2      -2.7770      2.00000
      3      -2.7545      2.00000
      4      -1.0747      2.00000
      5       2.9149      2.00000
      6       2.9747      2.00000
      7       4.3338      2.00000
      8       4.5702      2.00000
      9       4.6349      2.00000
     10       5.9967      2.00116
     11       6.7501     -0.06683
     12       8.0856     -0.00000
     13       8.4478     -0.00000
     14       8.8786     -0.00000
     15       9.6144     -0.00000
     16      10.1265     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6559      2.00000
      2      -3.6559      2.00000
      3      -1.9852      2.00000
      4      -1.9852      2.00000
      5       3.4920      2.00000
      6       3.4920      2.00000
      7       3.7748      2.00000
      8       3.7748      2.00000
      9       5.3251      2.00000
     10       5.3251      2.00000
     11       7.4445     -0.00000
     12       7.4445     -0.00000
     13       8.7329     -0.00000
     14       8.7329     -0.00000
     15       9.4935     -0.00000
     16       9.4935     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1755      2.00000
      2      -3.5733      2.00000
      3      -1.8402      2.00000
      4       0.0588      2.00000
      5       2.2782      2.00000
      6       3.9073      2.00000
      7       4.2520      2.00000
      8       4.8583      2.00000
      9       5.2171      2.00000
     10       5.8355      2.00001
     11       7.8339     -0.00000
     12       8.0628     -0.00000
     13       8.0654     -0.00000
     14       9.5365     -0.00000
     15       9.6710     -0.00000
     16      10.7728     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0619      2.00000
      2      -3.4574      2.00000
      3      -1.9044      2.00000
      4      -0.0302      2.00000
      5       2.3791      2.00000
      6       2.8498      2.00000
      7       4.2144      2.00000
      8       4.8933      2.00000
      9       5.3514      2.00000
     10       6.4768      1.40788
     11       6.7993     -0.06605
     12       8.0932     -0.00000
     13       8.4540     -0.00000
     14       9.3598     -0.00000
     15      10.4473     -0.00000
     16      10.7980     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7264      2.00000
      2      -3.1145      2.00000
      3      -2.1825      2.00000
      4      -0.3842      2.00000
      5       2.0900      2.00000
      6       2.6833      2.00000
      7       3.5796      2.00000
      8       4.6189      2.00000
      9       4.7844      2.00000
     10       6.2593      2.06762
     11       7.1396     -0.00013
     12       8.3722     -0.00000
     13       8.5748     -0.00000
     14       9.8126     -0.00000
     15      10.4230     -0.00000
     16      11.1357     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1889      2.00000
      2      -2.7631      2.00000
      3      -2.5602      2.00000
      4      -1.0491      2.00000
      5       2.0077      2.00000
      6       3.1162      2.00000
      7       3.5162      2.00000
      8       3.6188      2.00000
      9       4.3257      2.00000
     10       5.1617      2.00000
     11       8.1473     -0.00000
     12       8.8593     -0.00000
     13       9.4191     -0.00000
     14       9.5408     -0.00000
     15      10.1558     -0.00000
     16      10.5715     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4975      2.00000
      2      -3.4975      2.00000
      3      -1.8398      2.00000
      4      -1.8398      2.00000
      5       2.5187      2.00000
      6       2.5187      2.00000
      7       3.7632      2.00000
      8       3.7632      2.00000
      9       4.2088      2.00000
     10       4.2088      2.00000
     11       9.1115     -0.00000
     12       9.1115     -0.00000
     13       9.4025     -0.00000
     14       9.4025     -0.00000
     15      10.1761     -0.00000
     16      10.1761     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8211      2.00000
      2      -3.2586      2.00000
      3      -2.5747      2.00000
      4      -0.7280      2.00000
      5       2.6506      2.00000
      6       4.2795      2.00000
      7       4.3392      2.00000
      8       5.1318      2.00000
      9       5.6120      2.00000
     10       6.6272      0.25663
     11       6.9520     -0.01038
     12       7.1106     -0.00029
     13       8.2985     -0.00000
     14       8.7034     -0.00000
     15       8.8444     -0.00000
     16      10.7026     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7123      2.00000
      2      -3.1472      2.00000
      3      -2.5584      2.00000
      4      -0.7202      2.00000
      5       2.7301      2.00000
      6       3.1472      2.00000
      7       4.2618      2.00000
      8       4.5825      2.00000
      9       5.2279      2.00000
     10       6.6157      0.32308
     11       6.8898     -0.02765
     12       8.1190     -0.00000
     13       8.5288     -0.00000
     14       8.7601     -0.00000
     15      10.2601     -0.00000
     16      10.6047     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3950      2.00000
      2      -2.8275      2.00000
      3      -2.5713      2.00000
      4      -0.7774      2.00000
      5       2.0106      2.00000
      6       2.9569      2.00000
      7       3.4873      2.00000
      8       3.7699      2.00000
      9       4.3754      2.00000
     10       5.4311      2.00000
     11       8.3582     -0.00000
     12       8.6459     -0.00000
     13       9.5997     -0.00000
     14       9.9411     -0.00000
     15      10.3723     -0.00000
     16      10.7417     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9032      2.00000
      2      -2.8286      2.00000
      3      -2.2863      2.00000
      4      -1.0862      2.00000
      5       1.5222      2.00000
      6       2.5456      2.00000
      7       3.0005      2.00000
      8       3.4861      2.00000
      9       4.1892      2.00000
     10       4.2558      2.00000
     11       8.8598     -0.00000
     12       9.4057     -0.00000
     13       9.7815     -0.00000
     14      10.0612     -0.00000
     15      10.7193     -0.00000
     16      11.2643     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3219      2.00000
      2      -3.3219      2.00000
      3      -1.6610      2.00000
      4      -1.6610      2.00000
      5       1.7589      2.00000
      6       1.7589      2.00000
      7       3.3411      2.00000
      8       3.3411      2.00000
      9       3.9032      2.00000
     10       3.9032      2.00000
     11       9.0948     -0.00000
     12       9.0948     -0.00000
     13      10.1373     -0.00000
     14      10.1373     -0.00000
     15      10.9832     -0.00000
     16      10.9832     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6250      2.00000
      2      -3.1018      2.00000
      3      -2.8225      2.00000
      4      -1.1582      2.00000
      5       2.7896      2.00000
      6       4.1178      2.00000
      7       4.5797      2.00000
      8       5.7784      2.00000
      9       5.8651      2.00003
     10       6.2321      2.05771
     11       6.7207     -0.04358
     12       7.4685     -0.00000
     13       7.8337     -0.00000
     14       8.1967     -0.00000
     15       8.7415     -0.00000
     16      10.2777     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5193      2.00000
      2      -3.0141      2.00000
      3      -2.7632      2.00000
      4      -1.1183      2.00000
      5       2.8544      2.00000
      6       3.4002      2.00000
      7       4.1286      2.00000
      8       4.6674      2.00000
      9       4.9856      2.00000
     10       6.3486      2.01933
     11       7.2421     -0.00001
     12       8.1333     -0.00000
     13       8.6382     -0.00000
     14       9.0230     -0.00000
     15       9.6406     -0.00000
     16      10.2839     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2139      2.00000
      2      -2.8542      2.00000
      3      -2.5470      2.00000
      4      -1.0582      2.00000
      5       2.1012      2.00000
      6       3.0833      2.00000
      7       3.3085      2.00000
      8       3.6605      2.00000
      9       4.2364      2.00000
     10       4.9229      2.00000
     11       8.8369     -0.00000
     12       9.2081     -0.00000
     13       9.7691     -0.00000
     14      10.1059     -0.00000
     15      10.1332     -0.00000
     16      10.8585     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7533      2.00000
      2      -2.8994      2.00000
      3      -2.1013      2.00000
      4      -1.1611      2.00000
      5       1.4308      2.00000
      6       2.1988      2.00000
      7       2.8603      2.00000
      8       3.4833      2.00000
      9       3.8324      2.00000
     10       4.1729      2.00000
     11       8.8842     -0.00000
     12       9.5218     -0.00000
     13       9.9529     -0.00000
     14      10.5600     -0.00000
     15      11.0110     -0.00000
     16      11.2258     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2478      2.00000
      2      -3.2478      2.00000
      3      -1.5620      2.00000
      4      -1.5620      2.00000
      5       1.5038      2.00000
      6       1.5038      2.00000
      7       2.9696      2.00000
      8       2.9696      2.00000
      9       3.9466      2.00000
     10       3.9466      2.00000
     11       9.0290     -0.00000
     12       9.0290     -0.00000
     13      10.2472     -0.00000
     14      10.2472     -0.00000
     15      11.7236     -0.00000
     16      11.7236     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8597      2.00000
      2      -3.1698      2.00000
      3      -2.5135      2.00000
      4      -0.8870      2.00000
      5       2.4845      2.00000
      6       4.2957      2.00000
      7       4.5404      2.00000
      8       5.0931      2.00000
      9       5.6899      2.00000
     10       6.8146     -0.06048
     11       7.0590     -0.00109
     12       7.1883     -0.00003
     13       8.3547     -0.00000
     14       8.5445     -0.00000
     15       8.8278     -0.00000
     16      10.2054     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7503      2.00000
      2      -3.0593      2.00000
      3      -2.5025      2.00000
      4      -0.8672      2.00000
      5       2.5693      2.00000
      6       3.1101      2.00000
      7       4.5753      2.00000
      8       4.6013      2.00000
      9       5.2986      2.00000
     10       6.5060      1.17339
     11       6.8050     -0.06414
     12       8.2877     -0.00000
     13       8.7276     -0.00000
     14       8.9395     -0.00000
     15       9.9781     -0.00000
     16      10.2036     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4306      2.00000
      2      -2.7429      2.00000
      3      -2.5348      2.00000
      4      -0.8802      2.00000
      5       1.9926      2.00000
      6       2.8695      2.00000
      7       3.4429      2.00000
      8       3.8540      2.00000
      9       4.5539      2.00000
     10       5.2745      2.00000
     11       8.2219     -0.00000
     12       8.9386     -0.00000
     13       9.7130     -0.00000
     14       9.9871     -0.00000
     15      10.3578     -0.00000
     16      10.6623     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9330      2.00000
      2      -2.8164      2.00000
      3      -2.2206      2.00000
      4      -1.1118      2.00000
      5       1.5502      2.00000
      6       2.6235      2.00000
      7       2.9514      2.00000
      8       3.2791      2.00000
      9       4.1077      2.00000
     10       4.3156      2.00000
     11       9.0332     -0.00000
     12       9.5193     -0.00000
     13       9.6445     -0.00000
     14      10.3269     -0.00000
     15      10.8237     -0.00000
     16      11.2876     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3382      2.00000
      2      -3.3382      2.00000
      3      -1.6233      2.00000
      4      -1.6233      2.00000
      5       1.8190      2.00000
      6       1.8190      2.00000
      7       3.1603      2.00000
      8       3.1603      2.00000
      9       3.9060      2.00000
     10       3.9060      2.00000
     11       9.2823     -0.00000
     12       9.2823     -0.00000
     13      10.3642     -0.00000
     14      10.3642     -0.00000
     15      10.7548     -0.00000
     16      10.7548     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.2106      2.00000
      2      -3.4935      2.00000
      3      -1.7551      2.00000
      4      -0.1597      2.00000
      5       2.1468      2.00000
      6       3.8683      2.00000
      7       4.1547      2.00000
      8       5.2867      2.00000
      9       5.3037      2.00000
     10       5.9272      2.00019
     11       7.8677     -0.00000
     12       8.1777     -0.00000
     13       8.4281     -0.00000
     14       9.2403     -0.00000
     15       9.4406     -0.00000
     16      10.5074     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0965      2.00000
      2      -3.3786      2.00000
      3      -1.8315      2.00000
      4      -0.2175      2.00000
      5       2.2465      2.00000
      6       2.8344      2.00000
      7       4.2798      2.00000
      8       5.0667      2.00000
      9       5.3695      2.00000
     10       6.5987      0.43199
     11       6.9018     -0.02339
     12       8.1236     -0.00000
     13       8.5259     -0.00000
     14       9.4093     -0.00000
     15      10.1140     -0.00000
     16      10.7008     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7593      2.00000
      2      -3.0392      2.00000
      3      -2.1445      2.00000
      4      -0.4815      2.00000
      5       2.1125      2.00000
      6       2.5754      2.00000
      7       3.4882      2.00000
      8       4.7029      2.00000
      9       4.9755      2.00000
     10       6.0627      2.00499
     11       7.0147     -0.00301
     12       8.7100     -0.00000
     13       8.7891     -0.00000
     14       9.8096     -0.00000
     15      10.4010     -0.00000
     16      10.9586     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2178      2.00000
      2      -2.7611      2.00000
      3      -2.4948      2.00000
      4      -1.0534      2.00000
      5       2.0846      2.00000
      6       3.0301      2.00000
      7       3.3876      2.00000
      8       3.5929      2.00000
      9       4.4040      2.00000
     10       4.9550      2.00000
     11       7.9699     -0.00000
     12       9.1566     -0.00000
     13       9.6868     -0.00000
     14       9.8209     -0.00000
     15      10.0042     -0.00000
     16      10.7672     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.5172      2.00000
      2      -3.5172      2.00000
      3      -1.7945      2.00000
      4      -1.7945      2.00000
      5       2.6218      2.00000
      6       2.6218      2.00000
      7       3.5677      2.00000
      8       3.5677      2.00000
      9       4.1223      2.00000
     10       4.1223      2.00000
     11       8.9838     -0.00000
     12       8.9838     -0.00000
     13       9.5748     -0.00000
     14       9.5748     -0.00000
     15      10.6394     -0.00000
     16      10.6394     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4541      2.00000
      2      -3.7526      2.00000
      3      -0.9865      2.00000
      4       0.6278      2.00000
      5       1.9588      2.00000
      6       3.4725      2.00000
      7       3.5704      2.00000
      8       4.9728      2.00000
      9       5.0016      2.00000
     10       5.8589      2.00002
     11       8.0024     -0.00000
     12       8.3295     -0.00000
     13       9.2650     -0.00000
     14       9.5738     -0.00000
     15      10.4251     -0.00000
     16      10.5771     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3373      2.00000
      2      -3.6352      2.00000
      3      -1.2220      2.00000
      4       0.4232      2.00000
      5       2.0545      2.00000
      6       2.9115      2.00000
      7       4.1812      2.00000
      8       4.3380      2.00000
      9       5.6039      2.00000
     10       5.9305      2.00021
     11       7.7779     -0.00000
     12       8.2064     -0.00000
     13       9.0767     -0.00000
     14       9.3072     -0.00000
     15      10.3405     -0.00000
     16      10.7775     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9903      2.00000
      2      -3.2863      2.00000
      3      -1.8877      2.00000
      4      -0.1945      2.00000
      5       2.3453      2.00000
      6       2.7669      2.00000
      7       3.9988      2.00000
      8       4.8257      2.00000
      9       5.1841      2.00000
     10       6.2764      2.07071
     11       6.8568     -0.04149
     12       8.1789     -0.00000
     13       8.5369     -0.00000
     14       9.3365     -0.00000
     15      10.3110     -0.00000
     16      10.9221     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4248      2.00000
      2      -2.7803      2.00000
      3      -2.7169      2.00000
      4      -1.0686      2.00000
      5       2.8278      2.00000
      6       3.1245      2.00000
      7       4.1112      2.00000
      8       4.5582      2.00000
      9       4.7151      2.00000
     10       5.8271      2.00001
     11       6.6321      0.23049
     12       8.2911     -0.00000
     13       8.3126     -0.00000
     14       8.9970     -0.00000
     15      10.0904     -0.00000
     16      10.1521     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6682      2.00000
      2      -3.6682      2.00000
      3      -1.9572      2.00000
      4      -1.9572      2.00000
      5       3.4725      2.00000
      6       3.4725      2.00000
      7       3.8564      2.00000
      8       3.8564      2.00000
      9       5.0897      2.00000
     10       5.0897      2.00000
     11       7.2751     -0.00000
     12       7.2751     -0.00000
     13       9.1138     -0.00000
     14       9.1138     -0.00000
     15       9.5925     -0.00000
     16       9.5925     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1534      2.00000
      2      -4.5180      2.00000
      3      -0.2605      2.00000
      4       0.3887      2.00000
      5       3.4097      2.00000
      6       3.5164      2.00000
      7       3.8164      2.00000
      8       4.0516      2.00000
      9       4.3505      2.00000
     10       5.6130      2.00000
     11       7.6481     -0.00000
     12       8.5260     -0.00000
     13       9.1401     -0.00000
     14       9.7437     -0.00000
     15      10.1343     -0.00000
     16      10.5897     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0357      2.00000
      2      -4.4002      2.00000
      3      -0.6031      2.00000
      4       0.0455      2.00000
      5       3.5093      2.00000
      6       3.5969      2.00000
      7       3.9336      2.00000
      8       4.1738      2.00000
      9       4.4687      2.00000
     10       5.7285      2.00000
     11       7.4389     -0.00000
     12       8.8051     -0.00000
     13       9.3719     -0.00000
     14       9.4334     -0.00000
     15       9.6710     -0.00000
     16       9.9946     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6856      2.00000
      2      -4.0494      2.00000
      3      -1.4306      2.00000
      4      -0.7848      2.00000
      5       3.8089      2.00000
      6       3.9107      2.00000
      7       4.2769      2.00000
      8       4.5059      2.00000
      9       4.8053      2.00000
     10       6.0557      2.00432
     11       6.8703     -0.03552
     12       8.1551     -0.00000
     13       8.4331     -0.00000
     14       8.6726     -0.00000
     15       8.9735     -0.00000
     16       9.1332     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2      -3.4755      2.00000
      3      -2.4119      2.00000
      4      -1.7697      2.00000
      5       4.2948      2.00000
      6       4.4353      2.00000
      7       4.7841      2.00000
      8       4.9924      2.00000
      9       5.2432      2.00000
     10       6.0863      2.00790
     11       6.5991      0.42940
     12       7.1021     -0.00036
     13       7.3612     -0.00000
     14       7.6504     -0.00000
     15       8.0171     -0.00000
     16       8.1745     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.3397      2.00000
      2      -3.3397      2.00000
      3      -2.6996      2.00000
      4      -2.6996      2.00000
      5       4.7620      2.00000
      6       4.7620      2.00000
      7       5.1922      2.00000
      8       5.1922      2.00000
      9       5.5443      2.00000
     10       5.5443      2.00000
     11       6.6885      0.01531
     12       6.6885      0.01531
     13       7.1855     -0.00003
     14       7.1855     -0.00003
     15       7.4647     -0.00000
     16       7.4647     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0482      2.00000
      2      -4.4548      2.00000
      3      -0.6984      2.00000
      4       0.1167      2.00000
      5       3.5387      2.00000
      6       3.8980      2.00000
      7       3.9423      2.00000
      8       4.3603      2.00000
      9       4.4336      2.00000
     10       5.6101      2.00000
     11       7.2450     -0.00000
     12       8.5885     -0.00000
     13       9.2013     -0.00000
     14       9.4491     -0.00000
     15       9.7182     -0.00000
     16      10.1949     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9316      2.00000
      2      -4.3375      2.00000
      3      -0.9078      2.00000
      4      -0.1394      2.00000
      5       3.1905      2.00000
      6       3.5988      2.00000
      7       3.8914      2.00000
      8       4.7728      2.00000
      9       5.0952      2.00000
     10       5.7228      2.00000
     11       7.1196     -0.00023
     12       8.0023     -0.00000
     13       8.8915     -0.00000
     14       9.3740     -0.00000
     15       9.7607     -0.00000
     16      10.1158     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5853      2.00000
      2      -3.9888      2.00000
      3      -1.5273      2.00000
      4      -0.8406      2.00000
      5       2.9453      2.00000
      6       3.6731      2.00000
      7       4.0416      2.00000
      8       5.3338      2.00000
      9       5.6064      2.00000
     10       6.0544      2.00421
     11       6.6894      0.01294
     12       7.0310     -0.00210
     13       7.8345     -0.00000
     14       8.8975     -0.00000
     15       9.8975     -0.00000
     16      10.1284     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0217      2.00000
      2      -3.4199      2.00000
      3      -2.3917      2.00000
      4      -1.7556      2.00000
      5       3.2358      2.00000
      6       4.0618      2.00000
      7       4.4625      2.00000
      8       4.9141      2.00000
      9       5.5769      2.00000
     10       5.9783      2.00073
     11       6.6295      0.24422
     12       7.0487     -0.00140
     13       7.4887     -0.00000
     14       8.1642     -0.00000
     15       8.9000     -0.00000
     16       9.1579     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2695      2.00000
      2      -3.2695      2.00000
      3      -2.6562      2.00000
      4      -2.6562      2.00000
      5       3.9050      2.00000
      6       3.9050      2.00000
      7       4.7295      2.00000
      8       4.7295      2.00000
      9       5.3301      2.00000
     10       5.3301      2.00000
     11       7.2566     -0.00000
     12       7.2566     -0.00000
     13       7.9330     -0.00000
     14       7.9330     -0.00000
     15       8.1577     -0.00000
     16       8.1577     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7826      2.00000
      2      -4.2288      2.00000
      3      -1.4942      2.00000
      4      -0.6402      2.00000
      5       3.8568      2.00000
      6       4.2646      2.00000
      7       4.6346      2.00000
      8       4.7145      2.00000
      9       5.0624      2.00000
     10       5.7759      2.00000
     11       6.6280      0.25253
     12       8.1707     -0.00000
     13       8.3642     -0.00000
     14       8.9854     -0.00000
     15       9.1647     -0.00000
     16       9.2934     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6690      2.00000
      2      -4.1138      2.00000
      3      -1.5526      2.00000
      4      -0.7288      2.00000
      5       3.1896      2.00000
      6       3.6266      2.00000
      7       4.0782      2.00000
      8       5.6315      2.00000
      9       5.8684      2.00003
     10       5.9831      2.00083
     11       6.6115      0.34856
     12       7.0000     -0.00411
     13       7.8264     -0.00000
     14       9.1713     -0.00000
     15       9.6687     -0.00000
     16      10.2880     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3336      2.00000
      2      -3.7735      2.00000
      3      -1.8148      2.00000
      4      -1.0779      2.00000
      5       2.4096      2.00000
      6       3.0220      2.00000
      7       4.2882      2.00000
      8       4.9949      2.00000
      9       5.7304      2.00000
     10       6.2598      2.06775
     11       6.3150      2.06034
     12       7.4512     -0.00000
     13       7.9422     -0.00000
     14       8.8256     -0.00000
     15      10.7802     -0.00000
     16      11.0451     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7967      2.00000
      2      -3.2256      2.00000
      3      -2.3790      2.00000
      4      -1.7329      2.00000
      5       2.3124      2.00000
      6       3.0503      2.00000
      7       3.7366      2.00000
      8       4.5085      2.00000
      9       4.9445      2.00000
     10       5.9483      2.00034
     11       6.7525     -0.06771
     12       7.9713     -0.00000
     13       8.7158     -0.00000
     14       8.8651     -0.00000
     15      10.4268     -0.00000
     16      10.7287     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1077      2.00000
      2      -3.1077      2.00000
      3      -2.5125      2.00000
      4      -2.5125      2.00000
      5       2.8198      2.00000
      6       2.8198      2.00000
      7       3.6313      2.00000
      8       3.6313      2.00000
      9       5.4215      2.00000
     10       5.4215      2.00000
     11       7.3843     -0.00000
     12       7.3843     -0.00000
     13       9.5855     -0.00000
     14       9.5855     -0.00000
     15       9.8324     -0.00000
     16       9.8324     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4279      2.00000
      2      -3.8958      2.00000
      3      -2.2336      2.00000
      4      -1.4241      2.00000
      5       4.2282      2.00000
      6       4.6962      2.00000
      7       5.1205      2.00000
      8       5.4220      2.00000
      9       5.6979      2.00000
     10       6.0145      2.00176
     11       6.3088      2.06414
     12       7.3080     -0.00000
     13       7.4227     -0.00000
     14       8.1682     -0.00000
     15       8.1864     -0.00000
     16       8.6796     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3191      2.00000
      2      -3.7848      2.00000
      3      -2.2151      2.00000
      4      -1.4178      2.00000
      5       3.4912      2.00000
      6       3.8880      2.00000
      7       4.4369      2.00000
      8       5.4281      2.00000
      9       5.9684      2.00057
     10       6.1052      2.01114
     11       6.3485      2.01949
     12       7.0878     -0.00053
     13       7.6479     -0.00000
     14       8.6269     -0.00000
     15       9.0695     -0.00000
     16       9.8408     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0018      2.00000
      2      -3.4597      2.00000
      3      -2.2274      2.00000
      4      -1.4755      2.00000
      5       2.3572      2.00000
      6       2.8672      2.00000
      7       4.0358      2.00000
      8       4.5958      2.00000
      9       4.9773      2.00000
     10       5.9495      2.00035
     11       6.5324      0.95147
     12       8.1865     -0.00000
     13       9.0360     -0.00000
     14       9.1256     -0.00000
     15      10.6453     -0.00000
     16      11.2480     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5108      2.00000
      2      -2.9508      2.00000
      3      -2.4454      2.00000
      4      -1.7749      2.00000
      5       1.8482      2.00000
      6       2.4595      2.00000
      7       2.8792      2.00000
      8       3.6216      2.00000
      9       5.1243      2.00000
     10       5.8441      2.00002
     11       6.9785     -0.00634
     12       8.0135     -0.00000
     13      10.1984     -0.00000
     14      10.4155     -0.00000
     15      10.8077     -0.00000
     16      11.6251     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9328      2.00000
      2      -2.9328      2.00000
      3      -2.3342      2.00000
      4      -2.3342      2.00000
      5       2.0744      2.00000
      6       2.0744      2.00000
      7       2.7827      2.00000
      8       2.7827      2.00000
      9       5.5380      2.00000
     10       5.5380      2.00000
     11       7.5208     -0.00000
     12       7.5208     -0.00000
     13      10.6664     -0.00000
     14      10.6664     -0.00000
     15      11.3819     -0.00000
     16      11.3819     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2499      2.00000
      2      -3.6523      2.00000
      3      -2.5283      2.00000
      4      -1.8613      2.00000
      5       4.3132      2.00000
      6       4.9155      2.00000
      7       5.4075      2.00000
      8       5.6578      2.00000
      9       6.1104      2.01218
     10       6.2347      2.05879
     11       6.7675     -0.07078
     12       6.9535     -0.01012
     13       7.0525     -0.00127
     14       7.3035     -0.00000
     15       7.6368     -0.00000
     16       8.1767     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1438      2.00000
      2      -3.5448      2.00000
      3      -2.4896      2.00000
      4      -1.8227      2.00000
      5       3.6862      2.00000
      6       4.1792      2.00000
      7       4.5241      2.00000
      8       5.0780      2.00000
      9       5.7194      2.00000
     10       5.9415      2.00028
     11       6.5493      0.80991
     12       7.5403     -0.00000
     13       8.0310     -0.00000
     14       8.2377     -0.00000
     15       8.7098     -0.00000
     16       9.1873     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8372      2.00000
      2      -3.2334      2.00000
      3      -2.4279      2.00000
      4      -1.7636      2.00000
      5       2.4485      2.00000
      6       2.9792      2.00000
      7       3.6983      2.00000
      8       4.2282      2.00000
      9       4.8409      2.00000
     10       5.8975      2.00008
     11       6.8209     -0.05784
     12       8.0028     -0.00000
     13       9.6102     -0.00000
     14      10.0515     -0.00000
     15      10.2727     -0.00000
     16      10.7217     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3744      2.00000
      2      -2.7610      2.00000
      3      -2.5081      2.00000
      4      -1.8563      2.00000
      5       1.7708      2.00000
      6       2.3077      2.00000
      7       2.5674      2.00000
      8       3.1340      2.00000
      9       5.1636      2.00000
     10       5.8239      2.00001
     11       7.2090     -0.00002
     12       7.9249     -0.00000
     13      10.6763     -0.00000
     14      11.2046     -0.00000
     15      11.3347     -0.00000
     16      11.5738     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8651      2.00000
      2      -2.8651      2.00000
      3      -2.2339      2.00000
      4      -2.2339      2.00000
      5       1.8416      2.00000
      6       1.8416      2.00000
      7       2.4145      2.00000
      8       2.4145      2.00000
      9       5.5557      2.00000
     10       5.5557      2.00000
     11       7.6271     -0.00000
     12       7.6271     -0.00000
     13      10.7896     -0.00000
     14      10.7896     -0.00000
     15      11.9334     -0.00000
     16      11.9334     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4987      2.00000
      2      -3.8008      2.00000
      3      -2.1153      2.00000
      4      -1.5888      2.00000
      5       4.0064      2.00000
      6       4.6180      2.00000
      7       5.2175      2.00000
      8       5.2299      2.00000
      9       5.9145      2.00013
     10       6.4375      1.67748
     11       6.6656      0.08399
     12       7.4593     -0.00000
     13       7.5627     -0.00000
     14       7.8599     -0.00000
     15       7.9847     -0.00000
     16       8.2128     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3887      2.00000
      2      -3.6913      2.00000
      3      -2.1058      2.00000
      4      -1.5702      2.00000
      5       3.4028      2.00000
      6       4.0381      2.00000
      7       4.1511      2.00000
      8       5.5148      2.00000
      9       6.0182      2.00192
     10       6.3663      1.98085
     11       6.5632      0.69599
     12       7.0744     -0.00075
     13       7.7433     -0.00000
     14       8.1426     -0.00000
     15       9.2974     -0.00000
     16       9.5426     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0672      2.00000
      2      -3.3718      2.00000
      3      -2.1505      2.00000
      4      -1.5828      2.00000
      5       2.3318      2.00000
      6       2.9091      2.00000
      7       4.1822      2.00000
      8       4.3210      2.00000
      9       4.7985      2.00000
     10       6.2386      2.06043
     11       6.8141     -0.06068
     12       7.9834     -0.00000
     13       8.6315     -0.00000
     14       9.5019     -0.00000
     15      10.7965     -0.00000
     16      10.8649     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5656      2.00000
      2      -2.8771      2.00000
      3      -2.4256      2.00000
      4      -1.8026      2.00000
      5       1.9001      2.00000
      6       2.3933      2.00000
      7       3.0156      2.00000
      8       3.4233      2.00000
      9       4.9428      2.00000
     10       5.9434      2.00030
     11       7.2108     -0.00001
     12       7.9231     -0.00000
     13       9.9333     -0.00000
     14      10.7862     -0.00000
     15      11.0707     -0.00000
     16      11.5301     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9626      2.00000
      2      -2.9626      2.00000
      3      -2.2940      2.00000
      4      -2.2940      2.00000
      5       2.1835      2.00000
      6       2.1835      2.00000
      7       2.6315      2.00000
      8       2.6315      2.00000
      9       5.4612      2.00000
     10       5.4612      2.00000
     11       7.6307     -0.00000
     12       7.6307     -0.00000
     13      10.9449     -0.00000
     14      10.9449     -0.00000
     15      11.2235     -0.00000
     16      11.2235     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8465      2.00000
      2      -4.1428      2.00000
      3      -1.3367      2.00000
      4      -0.8604      2.00000
      5       3.6841      2.00000
      6       4.1953      2.00000
      7       4.4466      2.00000
      8       4.8008      2.00000
      9       5.2220      2.00000
     10       6.1054      2.01117
     11       7.1620     -0.00007
     12       8.2746     -0.00000
     13       8.5635     -0.00000
     14       8.6726     -0.00000
     15       8.7539     -0.00000
     16       8.9027     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7321      2.00000
      2      -4.0289      2.00000
      3      -1.4165      2.00000
      4      -0.9186      2.00000
      5       3.1422      2.00000
      6       3.7389      2.00000
      7       3.8175      2.00000
      8       5.4253      2.00000
      9       6.1163      2.01348
     10       6.2433      2.06230
     11       7.0839     -0.00059
     12       7.1909     -0.00003
     13       7.5720     -0.00000
     14       8.6010     -0.00000
     15       9.7906     -0.00000
     16      10.0920     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3936      2.00000
      2      -3.6927      2.00000
      3      -1.7426      2.00000
      4      -1.1780      2.00000
      5       2.4684      2.00000
      6       2.9469      2.00000
      7       4.1088      2.00000
      8       5.0974      2.00000
      9       5.5132      2.00000
     10       6.4755      1.41724
     11       6.6204      0.29513
     12       7.3382     -0.00000
     13       8.1378     -0.00000
     14       8.5338     -0.00000
     15      10.7127     -0.00000
     16      11.0625     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8494      2.00000
      2      -3.1547      2.00000
      3      -2.3759      2.00000
      4      -1.7373      2.00000
      5       2.4586      2.00000
      6       2.8493      2.00000
      7       3.9477      2.00000
      8       4.2064      2.00000
      9       4.7805      2.00000
     10       6.0086      2.00153
     11       6.9738     -0.00694
     12       7.9438     -0.00000
     13       8.4013     -0.00000
     14       9.2821     -0.00000
     15      10.2497     -0.00000
     16      11.1640     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1435      2.00000
      2      -3.1435      2.00000
      3      -2.4641      2.00000
      4      -2.4641      2.00000
      5       3.0075      2.00000
      6       3.0075      2.00000
      7       3.3665      2.00000
      8       3.3665      2.00000
      9       5.3348      2.00000
     10       5.3348      2.00000
     11       7.5205     -0.00000
     12       7.5205     -0.00000
     13       9.2855     -0.00000
     14       9.2855     -0.00000
     15      10.2840     -0.00000
     16      10.2840     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0828      2.00000
      2      -4.4082      2.00000
      3      -0.5675      2.00000
      4      -0.0681      2.00000
      5       3.4860      2.00000
      6       3.7628      2.00000
      7       3.9052      2.00000
      8       4.4563      2.00000
      9       4.4798      2.00000
     10       5.7873      2.00000
     11       7.6245     -0.00000
     12       8.5731     -0.00000
     13       9.0983     -0.00000
     14       9.3361     -0.00000
     15       9.6460     -0.00000
     16       9.9391     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9658      2.00000
      2      -4.2914      2.00000
      3      -0.8114      2.00000
      4      -0.2746      2.00000
      5       3.2213      2.00000
      6       3.5908      2.00000
      7       3.7646      2.00000
      8       4.5477      2.00000
      9       5.3162      2.00000
     10       5.9077      2.00011
     11       7.4347     -0.00000
     12       8.2184     -0.00000
     13       8.5236     -0.00000
     14       9.1509     -0.00000
     15       9.6335     -0.00000
     16      10.1447     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6181      2.00000
      2      -3.9446      2.00000
      3      -1.4935      2.00000
      4      -0.8875      2.00000
      5       3.0980      2.00000
      6       3.4506      2.00000
      7       3.9816      2.00000
      8       5.0944      2.00000
      9       5.7738      2.00000
     10       6.2503      2.06482
     11       6.9113     -0.02032
     12       7.1708     -0.00005
     13       7.5779     -0.00000
     14       8.7656     -0.00000
     15       9.6274     -0.00000
     16      10.4893     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0512      2.00000
      2      -3.3802      2.00000
      3      -2.3967      2.00000
      4      -1.7488      2.00000
      5       3.4438      2.00000
      6       3.7514      2.00000
      7       4.4724      2.00000
      8       4.9677      2.00000
      9       5.3448      2.00000
     10       6.0429      2.00330
     11       6.7193     -0.04174
     12       6.9461     -0.01152
     13       7.6742     -0.00000
     14       8.1835     -0.00000
     15       8.5905     -0.00000
     16       9.5879     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2917      2.00000
      2      -3.2917      2.00000
      3      -2.6262      2.00000
      4      -2.6262      2.00000
      5       4.1170      2.00000
      6       4.1170      2.00000
      7       4.4220      2.00000
      8       4.4220      2.00000
      9       5.2938      2.00000
     10       5.2938      2.00000
     11       7.2923     -0.00000
     12       7.2923     -0.00000
     13       7.6778     -0.00000
     14       7.6778     -0.00000
     15       8.5639     -0.00000
     16       8.5639     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.802 -67.361   0.032  -0.004  -0.000   0.051  -0.007  -0.000
-67.361 116.428  -0.053   0.007   0.000  -0.084   0.011   0.000
  0.032  -0.053   9.191   0.000  -0.000  14.636   0.000  -0.000
 -0.004   0.007   0.000   9.192  -0.000   0.000  14.638  -0.000
 -0.000   0.000  -0.000  -0.000   9.191  -0.000  -0.000  14.638
  0.051  -0.084  14.636   0.000  -0.000  23.318   0.000  -0.000
 -0.007   0.011   0.000  14.638  -0.000   0.000  23.321  -0.000
 -0.000   0.000  -0.000  -0.000  14.638  -0.000  -0.000  23.321
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.000  -0.000  -0.001   0.004   0.000  -0.001   0.007   0.000
  0.001  -0.001  -0.002  -0.001   0.000  -0.004  -0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001
  0.001  -0.001  -0.005   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.008  -0.104   0.009   0.000   0.018  -0.000   0.000   0.000  -0.001  -0.006   0.000   0.002
  0.008   0.006   0.049  -0.007  -0.000  -0.012   0.002  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.104   0.049   2.673  -0.036   0.000  -0.669   0.013   0.000   0.000   0.000  -0.050  -0.000  -0.010
  0.009  -0.007  -0.036   2.427   0.000   0.013  -0.588   0.000   0.000   0.036  -0.018   0.000  -0.002
 -0.000   0.000   0.000   0.000   2.698   0.000   0.000  -0.690   0.121   0.000   0.000  -0.005  -0.000
  0.018  -0.012  -0.669   0.013   0.000   0.197  -0.005  -0.000   0.000   0.000   0.013   0.000   0.002
 -0.000   0.002   0.013  -0.588   0.000  -0.005   0.169   0.000   0.000  -0.009   0.005  -0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.690   0.000   0.000   0.207  -0.031  -0.000   0.000   0.002   0.000
  0.000   0.000   0.000  -0.000   0.121   0.000   0.000  -0.031   0.019  -0.000   0.000  -0.001   0.000
 -0.001  -0.000   0.000   0.036   0.000   0.000  -0.009  -0.000   0.000   0.005   0.002   0.000  -0.000
 -0.006   0.000  -0.050  -0.018   0.000   0.013   0.005   0.000   0.000   0.002   0.020   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.005   0.000  -0.000   0.002  -0.001   0.000   0.000   0.005   0.000
  0.002  -0.000  -0.010  -0.002   0.000   0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.54767    -7.54767    -7.54767
  Ewald    -205.26510  -220.15392  -216.61729     0.00000    -2.65074    -0.00000
  Hartree    11.06175     5.07708    10.15256    -0.00000    -0.25443    -0.00000
  E(xc)     -80.01991   -79.98955   -79.67854     0.00000    -0.02750    -0.00000
  Local    -113.70038   -94.16723  -103.32727     0.00000     2.39967    -0.00000
  n-local   331.84045   331.76782   329.25712    -0.15778     0.05458    -0.97202
  augment   -68.58721   -68.72823   -68.47692    -0.00000    -0.10819    -0.00000
  Kinetic   132.15062   133.50614   136.06153     0.78299     0.79372    -0.02624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06746    -0.23555    -0.17648     0.00000     0.20711     0.00000
  in kB      -0.85543    -2.98707    -2.23793     0.00000     2.62645     0.00000
  external pressure =       -2.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      126.34
      direct lattice vectors                 reciprocal lattice vectors
     4.316085967  0.000000000  0.000000000     0.231691400  0.000000000  0.000000000
     0.000000000  4.580776616 -0.598042777     0.000000000  0.216208643 -0.016046517
     0.000000000  0.469724215  6.329001807     0.000000000  0.020430081  0.156486525

  length of vectors
     4.316085967  4.619650373  6.346408805     0.231691400  0.216803293  0.157814513


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.344E-13 0.104E+02 -.448E+01   -.712E-14 -.148E+02 0.501E+01   0.000E+00 0.427E+01 -.445E+00   0.242E-14 -.185E-02 0.465E-04
   -.202E-13 -.986E+01 -.406E+01   0.528E-14 0.134E+02 0.441E+01   0.139E-16 -.342E+01 -.315E+00   -.259E-14 0.167E-02 -.190E-03
   -.365E-13 0.986E+01 0.406E+01   0.301E-14 -.134E+02 -.441E+01   -.139E-16 0.342E+01 0.315E+00   0.278E-14 -.167E-02 0.190E-03
   -.154E-13 -.104E+02 0.448E+01   -.146E-14 0.148E+02 -.501E+01   0.000E+00 -.427E+01 0.445E+00   -.221E-14 0.185E-02 -.465E-04
 -----------------------------------------------------------------------------------------------
   -.107E-12 0.137E-05 0.171E-04   -.291E-15 0.000E+00 -.888E-15   0.000E+00 0.000E+00 0.555E-16   0.406E-15 0.706E-09 0.488E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23706      3.77997      4.19108         0.000000     -0.097923      0.081263
      1.07902      1.17451      4.68107         0.000000      0.081990      0.029724
      3.23706      3.87599      1.04989         0.000000     -0.081990     -0.029724
      1.07902      1.27053      1.53988         0.000000      0.097923     -0.081263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.26747352 eV

  energy  without entropy=      -16.26747116  energy(sigma->0) =      -16.26747273
 
 d Force = 0.4925028E-03[ 0.892E-04, 0.896E-03]  d Energy = 0.5870719E-02-0.538E-02
 d Force =-0.1883820E+00[-0.185E+00,-0.192E+00]  d Ewald  = 0.1096243E+01-0.128E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005871  1 .order   -0.005773   -0.008005   -0.003542
  (g-gl).g = 0.868E-02      g.g   = 0.101E-01  gl.gl    = 0.792E-02
 g(Force)  = 0.780E-03   g(Stress)= 0.935E-02 ortho     = 0.201E-03
 gamma     =   1.09646
 trial     =   0.77324
 opt step  =   1.27787  (harmonic =   1.38704) maximal distance =0.03055882
 next E    =   -16.268656   (d E  =  -0.00705)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.8176: real time    4.9414


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0095
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9076: real time    0.9136
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9226: real time    0.9352

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.1476141E-02  (-0.2431137E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1951251 magnetization 

 Broyden mixing:
  rms(total) = 0.17601E-01    rms(broyden)= 0.17599E-01
  rms(prec ) = 0.30920E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.57999695
  Ewald energy   TEWEN  =      -642.78146260
  -Hartree energ DENC   =       -26.43523679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79919796
  PAW double counting   =      1132.55854561     -916.92865808
  entropy T*S    EENTRO =         0.00013313
  eigenvalues    EBANDS =        28.89414264
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26894745 eV

  energy without entropy =      -16.26908058  energy(sigma->0) =      -16.26899182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9588: real time    0.9697
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9728: real time    0.9932

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.7106439E-04  (-0.6563049E-03)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1938741 magnetization 

 Broyden mixing:
  rms(total) = 0.10760E-01    rms(broyden)= 0.10760E-01
  rms(prec ) = 0.19053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8563
  1.8563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.57999695
  Ewald energy   TEWEN  =      -642.78146260
  -Hartree energ DENC   =       -26.37194202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.79074068
  PAW double counting   =      1136.35832790     -920.72971461
  entropy T*S    EENTRO =         0.00018004
  eigenvalues    EBANDS =        28.82354685
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26901851 eV

  energy without entropy =      -16.26919855  energy(sigma->0) =      -16.26907853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9562: real time    0.9577
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9699: real time    0.9805

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.2781921E-03  (-0.6470849E-04)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1959855 magnetization 

 Broyden mixing:
  rms(total) = 0.21920E-02    rms(broyden)= 0.21920E-02
  rms(prec ) = 0.31750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6049
  1.0278  2.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.57999695
  Ewald energy   TEWEN  =      -642.78146260
  -Hartree energ DENC   =       -26.28761579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77637887
  PAW double counting   =      1142.04107740     -926.41426363
  entropy T*S    EENTRO =         0.00022659
  eigenvalues    EBANDS =        28.72688997
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26874032 eV

  energy without entropy =      -16.26896691  energy(sigma->0) =      -16.26881585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9288: real time    0.9296
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9424: real time    0.9527

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.4039411E-05  (-0.3427896E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1963057 magnetization 

 Broyden mixing:
  rms(total) = 0.14944E-02    rms(broyden)= 0.14944E-02
  rms(prec ) = 0.17983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8627
  0.9861  2.3009  2.3009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.57999695
  Ewald energy   TEWEN  =      -642.78146260
  -Hartree energ DENC   =       -26.28056932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77460540
  PAW double counting   =      1141.54001431     -925.91463093
  entropy T*S    EENTRO =         0.00022888
  eigenvalues    EBANDS =        28.71949409
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26874436 eV

  energy without entropy =      -16.26897324  energy(sigma->0) =      -16.26882065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6531: real time    0.6543
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6578: real time    0.6673

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.9103735E-06  (-0.2756208E-06)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1963057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.57999695
  Ewald energy   TEWEN  =      -642.78146260
  -Hartree energ DENC   =       -26.28035978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77390156
  PAW double counting   =      1140.10659132     -924.48290216
  entropy T*S    EENTRO =         0.00022755
  eigenvalues    EBANDS =        28.72027536
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26874527 eV

  energy without entropy =      -16.26897282  energy(sigma->0) =      -16.26882112


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.3239       2 -86.3942       3 -86.3942       4 -86.3239
 
 
 
 E-fermi :   6.5852     XC(G=0):  -9.3622     alpha+bet :-11.3825


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6503      2.00000
      2      -3.4702      2.00000
      3      -0.7606      2.00000
      4       1.1304      2.00000
      5       1.7031      2.00000
      6       3.1758      2.00000
      7       3.4013      2.00000
      8       4.6781      2.00000
      9       5.1478      2.00000
     10       5.2917      2.00000
     11       8.1393     -0.00000
     12       9.4587     -0.00000
     13       9.7252     -0.00000
     14       9.9650     -0.00000
     15      10.8050     -0.00000
     16      10.8495     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5320      2.00000
      2      -3.3506      2.00000
      3      -1.0983      2.00000
      4       1.0894      2.00000
      5       1.4947      2.00000
      6       3.2613      2.00000
      7       3.4581      2.00000
      8       4.7536      2.00000
      9       5.1717      2.00000
     10       5.2980      2.00000
     11       8.4566     -0.00000
     12       9.0102     -0.00000
     13       9.5594     -0.00000
     14      10.1583     -0.00000
     15      10.2048     -0.00000
     16      10.8453     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1802      2.00000
      2      -2.9944      2.00000
      3      -1.9197      2.00000
      4       0.3491      2.00000
      5       1.6876      2.00000
      6       3.5943      2.00000
      7       3.7069      2.00000
      8       4.4197      2.00000
      9       5.3540      2.00000
     10       5.6534      2.00000
     11       7.7781     -0.00000
     12       7.9310     -0.00000
     13       9.8228     -0.00000
     14       9.8373     -0.00000
     15       9.8543     -0.00000
     16      10.8852     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6050      2.00000
      2      -2.8998      2.00000
      3      -2.4102      2.00000
      4      -0.6636      2.00000
      5       2.2055      2.00000
      6       3.6811      2.00000
      7       4.1425      2.00000
      8       4.1694      2.00000
      9       5.8284      2.00000
     10       5.9975      2.00026
     11       6.7696     -0.03015
     12       6.8675     -0.06267
     13       8.8048     -0.00000
     14       8.8244     -0.00000
     15      10.3080     -0.00000
     16      11.1156     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8289      2.00000
      2      -3.8289      2.00000
      3      -1.6184      2.00000
      4      -1.6184      2.00000
      5       2.8979      2.00000
      6       2.8979      2.00000
      7       4.5349      2.00000
      8       4.5349      2.00000
      9       5.8408      2.00000
     10       5.8408      2.00000
     11       6.6171      0.73361
     12       6.6171      0.73361
     13       8.2848     -0.00000
     14       8.2848     -0.00000
     15      10.8293     -0.00000
     16      10.8293     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5626      2.00000
      2      -3.3861      2.00000
      3      -1.1319      2.00000
      4       1.0832      2.00000
      5       1.4501      2.00000
      6       3.4568      2.00000
      7       3.5085      2.00000
      8       4.8871      2.00000
      9       5.2533      2.00000
     10       5.3289      2.00000
     11       8.1934     -0.00000
     12       9.1294     -0.00000
     13       9.5240     -0.00000
     14       9.9164     -0.00000
     15      10.4931     -0.00000
     16      10.8148     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4452      2.00000
      2      -3.2671      2.00000
      3      -1.3554      2.00000
      4       0.9154      2.00000
      5       1.4832      2.00000
      6       2.8340      2.00000
      7       4.2367      2.00000
      8       4.5138      2.00000
      9       4.8981      2.00000
     10       6.0670      2.00153
     11       7.6707     -0.00000
     12       9.1756     -0.00000
     13       9.5946     -0.00000
     14       9.6468     -0.00000
     15      10.3053     -0.00000
     16      10.7649     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0966      2.00000
      2      -2.9132      2.00000
      3      -2.0008      2.00000
      4       0.2701      2.00000
      5       1.7658      2.00000
      6       2.6224      2.00000
      7       4.2353      2.00000
      8       4.5594      2.00000
      9       4.8288      2.00000
     10       6.3141      2.06654
     11       6.8863     -0.05482
     12       8.6761     -0.00000
     13       9.3167     -0.00000
     14       9.7828     -0.00000
     15      10.1737     -0.00000
     16      11.0698     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5289      2.00000
      2      -2.8830      2.00000
      3      -2.3352      2.00000
      4      -0.6439      2.00000
      5       2.2737      2.00000
      6       2.9266      2.00000
      7       3.6735      2.00000
      8       4.4993      2.00000
      9       4.8251      2.00000
     10       6.0753      2.00185
     11       6.7309      0.06096
     12       8.2909     -0.00000
     13       8.5632     -0.00000
     14       9.9875     -0.00000
     15      10.2912     -0.00000
     16      10.5238     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7704      2.00000
      2      -3.7704      2.00000
      3      -1.5589      2.00000
      4      -1.5589      2.00000
      5       2.9397      2.00000
      6       2.9397      2.00000
      7       3.6204      2.00000
      8       3.6204      2.00000
      9       5.5019      2.00000
     10       5.5019      2.00000
     11       7.2646     -0.00002
     12       7.2646     -0.00002
     13       9.2963     -0.00000
     14       9.2963     -0.00000
     15      10.4714     -0.00000
     16      10.4714     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3122      2.00000
      2      -3.1501      2.00000
      3      -1.9080      2.00000
      4       0.3907      2.00000
      5       1.5781      2.00000
      6       3.8140      2.00000
      7       4.1521      2.00000
      8       4.4246      2.00000
      9       5.5494      2.00000
     10       6.1601      2.01045
     11       7.8217     -0.00000
     12       8.0446     -0.00000
     13       9.6593     -0.00000
     14       9.7374     -0.00000
     15       9.8795     -0.00000
     16      10.7120     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1976      2.00000
      2      -3.0332      2.00000
      3      -1.9766      2.00000
      4       0.3186      2.00000
      5       1.6828      2.00000
      6       2.7685      2.00000
      7       4.2987      2.00000
      8       4.6355      2.00000
      9       5.2005      2.00000
     10       6.5277      1.46462
     11       7.0746     -0.00292
     12       8.6575     -0.00000
     13       9.3077     -0.00000
     14       9.7075     -0.00000
     15      10.2344     -0.00000
     16      10.9890     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8592      2.00000
      2      -2.6882      2.00000
      3      -2.2678      2.00000
      4       0.0073      2.00000
      5       1.9855      2.00000
      6       2.0407      2.00000
      7       3.7729      2.00000
      8       4.1892      2.00000
      9       4.6370      2.00000
     10       6.4305      1.96595
     11       7.0463     -0.00528
     12       8.9583     -0.00000
     13       9.3770     -0.00000
     14      10.1670     -0.00000
     15      10.3587     -0.00000
     16      11.8094     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3165      2.00000
      2      -2.8688      2.00000
      3      -2.1271      2.00000
      4      -0.6216      2.00000
      5       1.9665      2.00000
      6       2.4658      2.00000
      7       3.4251      2.00000
      8       3.5866      2.00000
      9       3.9194      2.00000
     10       5.3732      2.00000
     11       7.9711     -0.00000
     12       9.2382     -0.00000
     13       9.9381     -0.00000
     14       9.9859     -0.00000
     15      10.2319     -0.00000
     16      11.1975     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6168      2.00000
      2      -3.6168      2.00000
      3      -1.4034      2.00000
      4      -1.4034      2.00000
      5       2.4894      2.00000
      6       2.4894      2.00000
      7       3.0534      2.00000
      8       3.0534      2.00000
      9       4.4274      2.00000
     10       4.4274      2.00000
     11       8.9897     -0.00000
     12       8.9897     -0.00000
     13       9.6037     -0.00000
     14       9.6037     -0.00000
     15      10.9872     -0.00000
     16      10.9872     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9615      2.00000
      2      -2.8901      2.00000
      3      -2.5987      2.00000
      4      -0.3731      2.00000
      5       1.9372      2.00000
      6       3.7843      2.00000
      7       4.2416      2.00000
      8       4.9920      2.00000
      9       5.9386      2.00005
     10       6.9101     -0.04385
     11       7.0842     -0.00237
     12       7.1455     -0.00054
     13       8.9607     -0.00000
     14       9.0033     -0.00000
     15       9.9398     -0.00000
     16      11.2324     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8516      2.00000
      2      -2.8009      2.00000
      3      -2.5608      2.00000
      4      -0.3564      2.00000
      5       2.0312      2.00000
      6       3.0421      2.00000
      7       3.7817      2.00000
      8       4.8499      2.00000
      9       5.1994      2.00000
     10       6.5636      1.18164
     11       7.1167     -0.00111
     12       8.5888     -0.00000
     13       8.8162     -0.00000
     14       9.8133     -0.00000
     15      10.3994     -0.00000
     16      10.8354     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5309      2.00000
      2      -2.7084      2.00000
      3      -2.3506      2.00000
      4      -0.3881      2.00000
      5       1.9305      2.00000
      6       2.3015      2.00000
      7       3.5914      2.00000
      8       3.7504      2.00000
      9       3.9090      2.00000
     10       5.6888      2.00000
     11       8.2362     -0.00000
     12       9.2025     -0.00000
     13      10.1415     -0.00000
     14      10.2780     -0.00000
     15      10.4170     -0.00000
     16      11.1382     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0327      2.00000
      2      -2.9309      2.00000
      3      -1.8551      2.00000
      4      -0.6663      2.00000
      5       1.4600      2.00000
      6       2.5137      2.00000
      7       2.7130      2.00000
      8       3.2726      2.00000
      9       3.6131      2.00000
     10       4.4822      2.00000
     11       8.8018     -0.00000
     12       9.5718     -0.00000
     13       9.6382     -0.00000
     14      11.0989     -0.00000
     15      11.2454     -0.00000
     16      11.6077     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4407      2.00000
      2      -3.4407      2.00000
      3      -1.2278      2.00000
      4      -1.2278      2.00000
      5       1.7107      2.00000
      6       1.7107      2.00000
      7       3.1514      2.00000
      8       3.1514      2.00000
      9       3.6506      2.00000
     10       3.6506      2.00000
     11       8.9536     -0.00000
     12       8.9536     -0.00000
     13      10.7167     -0.00000
     14      10.7167     -0.00000
     15      11.5225     -0.00000
     16      11.5225     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7475      2.00000
      2      -3.0883      2.00000
      3      -2.5680      2.00000
      4      -0.7255      2.00000
      5       2.1781      2.00000
      6       3.4397      2.00000
      7       4.5026      2.00000
      8       5.7012      2.00000
      9       6.1186      2.00473
     10       6.1565      2.00980
     11       6.6895      0.23646
     12       8.0245     -0.00000
     13       8.1528     -0.00000
     14       8.5379     -0.00000
     15      10.0564     -0.00000
     16      11.5116     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6410      2.00000
      2      -3.0369      2.00000
      3      -2.4699      2.00000
      4      -0.6827      2.00000
      5       2.2629      2.00000
      6       3.2921      2.00000
      7       3.4677      2.00000
      8       4.6612      2.00000
      9       5.2086      2.00000
     10       6.6917      0.22509
     11       7.1898     -0.00016
     12       8.1120     -0.00000
     13       9.3142     -0.00000
     14       9.7960     -0.00000
     15      10.0987     -0.00000
     16      11.2053     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3332      2.00000
      2      -2.9478      2.00000
      3      -2.1761      2.00000
      4      -0.6168      2.00000
      5       2.0282      2.00000
      6       2.4957      2.00000
      7       3.2532      2.00000
      8       3.5108      2.00000
      9       3.9326      2.00000
     10       5.2608      2.00000
     11       9.1679     -0.00000
     12       9.2479     -0.00000
     13       9.7343     -0.00000
     14      10.1897     -0.00000
     15      10.8840     -0.00000
     16      11.2688     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8688      2.00000
      2      -3.0083      2.00000
      3      -1.7049      2.00000
      4      -0.7250      2.00000
      5       1.3514      2.00000
      6       2.1304      2.00000
      7       2.8131      2.00000
      8       3.2752      2.00000
      9       3.4555      2.00000
     10       4.0931      2.00000
     11       8.7078     -0.00000
     12       9.2696     -0.00000
     13      10.9227     -0.00000
     14      11.0196     -0.00000
     15      11.1846     -0.00000
     16      11.8631     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3591      2.00000
      2      -3.3591      2.00000
      3      -1.1481      2.00000
      4      -1.1481      2.00000
      5       1.4300      2.00000
      6       1.4300      2.00000
      7       3.1428      2.00000
      8       3.1428      2.00000
      9       3.4154      2.00000
     10       3.4154      2.00000
     11       8.7153     -0.00000
     12       8.7153     -0.00000
     13      11.5364     -0.00000
     14      11.5364     -0.00000
     15      11.6534     -0.00000
     16      11.6534     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5172      2.00000
      2      -3.8193      2.00000
      3      -0.6250      2.00000
      4       1.1451      2.00000
      5       1.9485      2.00000
      6       3.2081      2.00000
      7       3.5249      2.00000
      8       4.5282      2.00000
      9       4.9175      2.00000
     10       6.0180      2.00045
     11       7.9661     -0.00000
     12       8.2521     -0.00000
     13       9.7707     -0.00000
     14       9.8440     -0.00000
     15      10.8622     -0.00000
     16      11.0651     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3989      2.00000
      2      -3.7002      2.00000
      3      -0.9630      2.00000
      4       0.8136      2.00000
      5       2.0317      2.00000
      6       3.3164      2.00000
      7       3.5886      2.00000
      8       4.6556      2.00000
      9       5.0325      2.00000
     10       5.8355      2.00000
     11       8.0772     -0.00000
     12       8.5731     -0.00000
     13       9.1442     -0.00000
     14      10.0145     -0.00000
     15      10.2488     -0.00000
     16      10.6605     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0470      2.00000
      2      -3.3454      2.00000
      3      -1.7850      2.00000
      4      -0.0272      2.00000
      5       2.3405      2.00000
      6       3.6546      2.00000
      7       3.8556      2.00000
      8       4.9146      2.00000
      9       5.2176      2.00000
     10       5.5378      2.00000
     11       7.8650     -0.00000
     12       8.0627     -0.00000
     13       8.4445     -0.00000
     14       9.3948     -0.00000
     15       9.7036     -0.00000
     16      10.6645     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4716      2.00000
      2      -2.7727      2.00000
      3      -2.7573      2.00000
      4      -1.0317      2.00000
      5       2.8652      2.00000
      6       4.1024      2.00000
      7       4.3213      2.00000
      8       4.4818      2.00000
      9       5.5815      2.00000
     10       5.8419      2.00000
     11       6.8140     -0.06868
     12       6.9855     -0.01591
     13       8.3501     -0.00000
     14       8.5883     -0.00000
     15       8.9972     -0.00000
     16      10.3035     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6953      2.00000
      2      -3.6953      2.00000
      3      -1.9777      2.00000
      4      -1.9777      2.00000
      5       3.5510      2.00000
      6       3.5510      2.00000
      7       4.6689      2.00000
      8       4.6689      2.00000
      9       5.8189      2.00000
     10       5.8189      2.00000
     11       6.5183      1.53246
     12       6.5183      1.53246
     13       7.9428     -0.00000
     14       7.9428     -0.00000
     15       9.6252     -0.00000
     16       9.6252     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4218      2.00000
      2      -3.7518      2.00000
      3      -1.0256      2.00000
      4       0.8691      2.00000
      5       2.0231      2.00000
      6       3.5632      2.00000
      7       3.6405      2.00000
      8       4.8005      2.00000
      9       5.0080      2.00000
     10       5.7791      2.00000
     11       7.9837     -0.00000
     12       8.3012     -0.00000
     13       9.2079     -0.00000
     14       9.8125     -0.00000
     15      10.5712     -0.00000
     16      10.7016     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3045      2.00000
      2      -3.6331      2.00000
      3      -1.2416      2.00000
      4       0.6155      2.00000
      5       2.1299      2.00000
      6       2.9129      2.00000
      7       4.3190      2.00000
      8       4.4221      2.00000
      9       5.3532      2.00000
     10       5.9121      2.00002
     11       7.7427     -0.00000
     12       8.0973     -0.00000
     13       9.2894     -0.00000
     14       9.4964     -0.00000
     15      10.5468     -0.00000
     16      10.8002     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9561      2.00000
      2      -3.2803      2.00000
      3      -1.8737      2.00000
      4      -0.0880      2.00000
      5       2.4470      2.00000
      6       2.6867      2.00000
      7       4.2470      2.00000
      8       4.9087      2.00000
      9       5.1051      2.00000
     10       6.1927      2.01801
     11       6.8151     -0.06899
     12       8.3203     -0.00000
     13       8.5425     -0.00000
     14       9.5045     -0.00000
     15      10.1750     -0.00000
     16      10.9012     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3890      2.00000
      2      -2.7480      2.00000
      3      -2.7039      2.00000
      4      -1.0154      2.00000
      5       2.9348      2.00000
      6       3.0052      2.00000
      7       4.3633      2.00000
      8       4.6057      2.00000
      9       4.6562      2.00000
     10       6.0261      2.00056
     11       6.7639     -0.02054
     12       8.1452     -0.00000
     13       8.4589     -0.00000
     14       8.9741     -0.00000
     15       9.7158     -0.00000
     16      10.2114     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6318      2.00000
      2      -3.6318      2.00000
      3      -1.9301      2.00000
      4      -1.9301      2.00000
      5       3.5139      2.00000
      6       3.5139      2.00000
      7       3.8125      2.00000
      8       3.8125      2.00000
      9       5.3469      2.00000
     10       5.3469      2.00000
     11       7.4439     -0.00000
     12       7.4439     -0.00000
     13       8.8119     -0.00000
     14       8.8119     -0.00000
     15       9.5962     -0.00000
     16       9.5962     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1652      2.00000
      2      -3.5258      2.00000
      3      -1.8110      2.00000
      4       0.0919      2.00000
      5       2.2905      2.00000
      6       3.9530      2.00000
      7       4.2794      2.00000
      8       4.9188      2.00000
      9       5.2928      2.00000
     10       5.9028      2.00002
     11       7.8883     -0.00000
     12       8.1227     -0.00000
     13       8.1759     -0.00000
     14       9.5976     -0.00000
     15       9.7216     -0.00000
     16      10.8044     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0507      2.00000
      2      -3.4092      2.00000
      3      -1.8745      2.00000
      4       0.0082      2.00000
      5       2.3921      2.00000
      6       2.8838      2.00000
      7       4.2750      2.00000
      8       4.9456      2.00000
      9       5.3779      2.00000
     10       6.5410      1.36381
     11       6.8684     -0.06232
     12       8.1881     -0.00000
     13       8.5210     -0.00000
     14       9.4070     -0.00000
     15      10.5168     -0.00000
     16      10.8426     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7129      2.00000
      2      -3.0641      2.00000
      3      -2.1522      2.00000
      4      -0.3334      2.00000
      5       2.1179      2.00000
      6       2.6986      2.00000
      7       3.6168      2.00000
      8       4.6595      2.00000
      9       4.8312      2.00000
     10       6.2966      2.06019
     11       7.1622     -0.00035
     12       8.4771     -0.00000
     13       8.6638     -0.00000
     14       9.8802     -0.00000
     15      10.4635     -0.00000
     16      11.2263     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1715      2.00000
      2      -2.7355      2.00000
      3      -2.5066      2.00000
      4      -0.9912      2.00000
      5       2.0344      2.00000
      6       3.1330      2.00000
      7       3.5531      2.00000
      8       3.6430      2.00000
      9       4.3637      2.00000
     10       5.1907      2.00000
     11       8.1508     -0.00000
     12       8.9747     -0.00000
     13       9.5064     -0.00000
     14       9.6234     -0.00000
     15      10.1794     -0.00000
     16      10.6569     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4752      2.00000
      2      -3.4752      2.00000
      3      -1.7826      2.00000
      4      -1.7826      2.00000
      5       2.5479      2.00000
      6       2.5479      2.00000
      7       3.7866      2.00000
      8       3.7866      2.00000
      9       4.2365      2.00000
     10       4.2365      2.00000
     11       9.1323     -0.00000
     12       9.1323     -0.00000
     13       9.4932     -0.00000
     14       9.4932     -0.00000
     15      10.2772     -0.00000
     16      10.2772     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8137      2.00000
      2      -3.2105      2.00000
      3      -2.5467      2.00000
      4      -0.6956      2.00000
      5       2.6603      2.00000
      6       4.3365      2.00000
      7       4.3814      2.00000
      8       5.1668      2.00000
      9       5.6890      2.00000
     10       6.7144      0.12053
     11       7.0162     -0.00939
     12       7.1702     -0.00028
     13       8.4062     -0.00000
     14       8.7585     -0.00000
     15       8.9184     -0.00000
     16      10.7330     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7040      2.00000
      2      -3.0984      2.00000
      3      -2.5298      2.00000
      4      -0.6848      2.00000
      5       2.7421      2.00000
      6       3.1821      2.00000
      7       4.3194      2.00000
      8       4.6410      2.00000
      9       5.2783      2.00000
     10       6.6619      0.40074
     11       6.9464     -0.02838
     12       8.2118     -0.00000
     13       8.6401     -0.00000
     14       8.8300     -0.00000
     15      10.3373     -0.00000
     16      10.6312     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3840      2.00000
      2      -2.7779      2.00000
      3      -2.5404      2.00000
      4      -0.7331      2.00000
      5       2.0380      2.00000
      6       2.9826      2.00000
      7       3.5215      2.00000
      8       3.8152      2.00000
      9       4.4228      2.00000
     10       5.4729      2.00000
     11       8.3925     -0.00000
     12       8.7648     -0.00000
     13       9.7000     -0.00000
     14      10.0012     -0.00000
     15      10.4344     -0.00000
     16      10.8147     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8877      2.00000
      2      -2.8014      2.00000
      3      -2.2319      2.00000
      4      -1.0319      2.00000
      5       1.5475      2.00000
      6       2.5797      2.00000
      7       3.0419      2.00000
      8       3.4951      2.00000
      9       4.2269      2.00000
     10       4.2932      2.00000
     11       8.9557     -0.00000
     12       9.4927     -0.00000
     13       9.8045     -0.00000
     14      10.1626     -0.00000
     15      10.8091     -0.00000
     16      11.3179     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3006      2.00000
      2      -3.3006      2.00000
      3      -1.6040      2.00000
      4      -1.6040      2.00000
      5       1.7876      2.00000
      6       1.7876      2.00000
      7       3.3703      2.00000
      8       3.3703      2.00000
      9       3.9307      2.00000
     10       3.9307      2.00000
     11       9.1828     -0.00000
     12       9.1828     -0.00000
     13      10.2385     -0.00000
     14      10.2385     -0.00000
     15      10.9915     -0.00000
     16      10.9915     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.6160      2.00000
      2      -3.0671      2.00000
      3      -2.7929      2.00000
      4      -1.1136      2.00000
      5       2.8176      2.00000
      6       4.1430      2.00000
      7       4.6235      2.00000
      8       5.8342      2.00000
      9       5.9356      2.00004
     10       6.2801      2.05302
     11       6.7763     -0.03977
     12       7.5626     -0.00000
     13       7.8973     -0.00000
     14       8.2655     -0.00000
     15       8.8532     -0.00000
     16      10.3399     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5094      2.00000
      2      -2.9808      2.00000
      3      -2.7304      2.00000
      4      -1.0722      2.00000
      5       2.8843      2.00000
      6       3.4376      2.00000
      7       4.1549      2.00000
      8       4.7179      2.00000
      9       5.0411      2.00000
     10       6.4130      2.00797
     11       7.3033     -0.00000
     12       8.1885     -0.00000
     13       8.7407     -0.00000
     14       9.1246     -0.00000
     15       9.7174     -0.00000
     16      10.3494     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2013      2.00000
      2      -2.8266      2.00000
      3      -2.5040      2.00000
      4      -1.0077      2.00000
      5       2.1297      2.00000
      6       3.1272      2.00000
      7       3.3467      2.00000
      8       3.6919      2.00000
      9       4.2673      2.00000
     10       4.9794      2.00000
     11       8.9367     -0.00000
     12       9.2701     -0.00000
     13       9.8359     -0.00000
     14      10.1821     -0.00000
     15      10.2126     -0.00000
     16      10.9556     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7363      2.00000
      2      -2.8734      2.00000
      3      -2.0520      2.00000
      4      -1.1063      2.00000
      5       1.4542      2.00000
      6       2.2295      2.00000
      7       2.9105      2.00000
      8       3.5059      2.00000
      9       3.8786      2.00000
     10       4.2023      2.00000
     11       8.9607     -0.00000
     12       9.5891     -0.00000
     13      10.0479     -0.00000
     14      10.6353     -0.00000
     15      11.0757     -0.00000
     16      11.2609     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2255      2.00000
      2      -3.2255      2.00000
      3      -1.5082      2.00000
      4      -1.5082      2.00000
      5       1.5287      2.00000
      6       1.5287      2.00000
      7       3.0127      2.00000
      8       3.0127      2.00000
      9       3.9750      2.00000
     10       3.9750      2.00000
     11       9.0935     -0.00000
     12       9.0935     -0.00000
     13      10.3430     -0.00000
     14      10.3430     -0.00000
     15      11.7627     -0.00000
     16      11.7627     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8447      2.00000
      2      -3.1377      2.00000
      3      -2.4976      2.00000
      4      -0.8258      2.00000
      5       2.5265      2.00000
      6       4.3463      2.00000
      7       4.5406      2.00000
      8       5.1455      2.00000
      9       5.7526      2.00000
     10       6.8671     -0.06285
     11       7.1011     -0.00161
     12       7.2326     -0.00005
     13       8.4562     -0.00000
     14       8.6288     -0.00000
     15       8.9013     -0.00000
     16      10.3326     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7345      2.00000
      2      -3.0264      2.00000
      3      -2.4850      2.00000
      4      -0.8054      2.00000
      5       2.6117      2.00000
      6       3.1510      2.00000
      7       4.5878      2.00000
      8       4.6438      2.00000
      9       5.3355      2.00000
     10       6.5734      1.09963
     11       6.8775     -0.05866
     12       8.3505     -0.00000
     13       8.7811     -0.00000
     14       9.0022     -0.00000
     15      10.0945     -0.00000
     16      10.3164     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4126      2.00000
      2      -2.7086      2.00000
      3      -2.5113      2.00000
      4      -0.8178      2.00000
      5       2.0219      2.00000
      6       2.9139      2.00000
      7       3.4882      2.00000
      8       3.8804      2.00000
      9       4.5682      2.00000
     10       5.3450      2.00000
     11       8.2821     -0.00000
     12       9.0025     -0.00000
     13       9.7906     -0.00000
     14      10.0462     -0.00000
     15      10.4363     -0.00000
     16      10.7397     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.9117      2.00000
      2      -2.7914      2.00000
      3      -2.1783      2.00000
      4      -1.0534      2.00000
      5       1.5703      2.00000
      6       2.6469      2.00000
      7       3.0023      2.00000
      8       3.3197      2.00000
      9       4.1666      2.00000
     10       4.3393      2.00000
     11       9.0924     -0.00000
     12       9.5839     -0.00000
     13       9.6863     -0.00000
     14      10.4066     -0.00000
     15      10.8889     -0.00000
     16      11.3330     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3136      2.00000
      2      -3.3136      2.00000
      3      -1.5734      2.00000
      4      -1.5734      2.00000
      5       1.8375      2.00000
      6       1.8375      2.00000
      7       3.2174      2.00000
      8       3.2174      2.00000
      9       3.9381      2.00000
     10       3.9381      2.00000
     11       9.3321     -0.00000
     12       9.3321     -0.00000
     13      10.4340     -0.00000
     14      10.4340     -0.00000
     15      10.7993     -0.00000
     16      10.7993     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1935      2.00000
      2      -3.4606      2.00000
      3      -1.7421      2.00000
      4      -0.0878      2.00000
      5       2.1850      2.00000
      6       3.9215      2.00000
      7       4.1885      2.00000
      8       5.2978      2.00000
      9       5.3496      2.00000
     10       5.9769      2.00015
     11       7.9100     -0.00000
     12       8.2133     -0.00000
     13       8.4797     -0.00000
     14       9.3450     -0.00000
     15       9.5333     -0.00000
     16      10.6414     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0787      2.00000
      2      -3.3448      2.00000
      3      -1.8153      2.00000
      4      -0.1461      2.00000
      5       2.2852      2.00000
      6       2.8701      2.00000
      7       4.3329      2.00000
      8       5.0758      2.00000
      9       5.4036      2.00000
     10       6.6384      0.56677
     11       6.9537     -0.02569
     12       8.2058     -0.00000
     13       8.5832     -0.00000
     14       9.4489     -0.00000
     15      10.2225     -0.00000
     16      10.8104     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7395      2.00000
      2      -3.0026      2.00000
      3      -2.1211      2.00000
      4      -0.4142      2.00000
      5       2.1348      2.00000
      6       2.6142      2.00000
      7       3.5418      2.00000
      8       4.7207      2.00000
      9       4.9936      2.00000
     10       6.1353      2.00659
     11       7.0625     -0.00378
     12       8.7525     -0.00000
     13       8.8393     -0.00000
     14       9.8784     -0.00000
     15      10.4449     -0.00000
     16      11.0835     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1949      2.00000
      2      -2.7337      2.00000
      3      -2.4533      2.00000
      4      -0.9953      2.00000
      5       2.0975      2.00000
      6       3.0724      2.00000
      7       3.4438      2.00000
      8       3.6102      2.00000
      9       4.4341      2.00000
     10       5.0217      2.00000
     11       8.0076     -0.00000
     12       9.2137     -0.00000
     13       9.7365     -0.00000
     14       9.8470     -0.00000
     15      10.0445     -0.00000
     16      10.8431     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4910      2.00000
      2      -3.4910      2.00000
      3      -1.7458      2.00000
      4      -1.7458      2.00000
      5       2.6342      2.00000
      6       2.6342      2.00000
      7       3.6192      2.00000
      8       3.6192      2.00000
      9       4.1715      2.00000
     10       4.1715      2.00000
     11       9.0191     -0.00000
     12       9.0191     -0.00000
     13       9.6381     -0.00000
     14       9.6381     -0.00000
     15      10.6720     -0.00000
     16      10.6720     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4372      2.00000
      2      -3.7164      2.00000
      3      -0.9688      2.00000
      4       0.7094      2.00000
      5       1.9843      2.00000
      6       3.4917      2.00000
      7       3.6235      2.00000
      8       5.0244      2.00000
      9       5.0385      2.00000
     10       5.8777      2.00001
     11       8.0654     -0.00000
     12       8.3654     -0.00000
     13       9.2946     -0.00000
     14       9.6685     -0.00000
     15      10.5226     -0.00000
     16      10.6388     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3197      2.00000
      2      -3.5982      2.00000
      3      -1.1997      2.00000
      4       0.5007      2.00000
      5       2.0828      2.00000
      6       2.9352      2.00000
      7       4.2267      2.00000
      8       4.3824      2.00000
      9       5.6103      2.00000
     10       5.9778      2.00015
     11       7.8131     -0.00000
     12       8.2671     -0.00000
     13       9.1595     -0.00000
     14       9.3617     -0.00000
     15      10.4297     -0.00000
     16      10.8318     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9707      2.00000
      2      -3.2467      2.00000
      3      -1.8588      2.00000
      4      -0.1268      2.00000
      5       2.3791      2.00000
      6       2.7777      2.00000
      7       4.0586      2.00000
      8       4.8467      2.00000
      9       5.2142      2.00000
     10       6.3105      2.06541
     11       6.8880     -0.05405
     12       8.2486     -0.00000
     13       8.6018     -0.00000
     14       9.3837     -0.00000
     15      10.3727     -0.00000
     16      10.9810     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.4021      2.00000
      2      -2.7505      2.00000
      3      -2.6733      2.00000
      4      -1.0107      2.00000
      5       2.8633      2.00000
      6       3.1326      2.00000
      7       4.1636      2.00000
      8       4.5944      2.00000
      9       4.7347      2.00000
     10       5.8873      2.00001
     11       6.6697      0.35083
     12       8.3191     -0.00000
     13       8.3425     -0.00000
     14       9.0695     -0.00000
     15      10.1442     -0.00000
     16      10.1964     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6417      2.00000
      2      -3.6417      2.00000
      3      -1.9073      2.00000
      4      -1.9073      2.00000
      5       3.5100      2.00000
      6       3.5100      2.00000
      7       3.8648      2.00000
      8       3.8648      2.00000
      9       5.1552      2.00000
     10       5.1552      2.00000
     11       7.3079     -0.00000
     12       7.3079     -0.00000
     13       9.1246     -0.00000
     14       9.1246     -0.00000
     15       9.6744     -0.00000
     16       9.6744     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1360      2.00000
      2      -4.4859      2.00000
      3      -0.2300      2.00000
      4       0.4445      2.00000
      5       3.4351      2.00000
      6       3.5358      2.00000
      7       3.8703      2.00000
      8       4.0713      2.00000
      9       4.4146      2.00000
     10       5.6747      2.00000
     11       7.7187     -0.00000
     12       8.5699     -0.00000
     13       9.1916     -0.00000
     14       9.8433     -0.00000
     15      10.1774     -0.00000
     16      10.6538     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0176      2.00000
      2      -4.3673      2.00000
      3      -0.5703      2.00000
      4       0.1013      2.00000
      5       3.5433      2.00000
      6       3.6229      2.00000
      7       3.9650      2.00000
      8       4.2048      2.00000
      9       4.5099      2.00000
     10       5.7905      2.00000
     11       7.5087     -0.00000
     12       8.8636     -0.00000
     13       9.4260     -0.00000
     14       9.5124     -0.00000
     15       9.7428     -0.00000
     16      10.0426     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6654      2.00000
      2      -4.0143      2.00000
      3      -1.3965      2.00000
      4      -0.7311      2.00000
      5       3.8531      2.00000
      6       3.9424      2.00000
      7       4.2872      2.00000
      8       4.5505      2.00000
      9       4.8149      2.00000
     10       6.1184      2.00471
     11       6.9389     -0.03133
     12       8.2118     -0.00000
     13       8.4547     -0.00000
     14       8.7592     -0.00000
     15       9.0459     -0.00000
     16       9.1524     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0894      2.00000
      2      -3.4367      2.00000
      3      -2.3802      2.00000
      4      -1.7207      2.00000
      5       4.3376      2.00000
      6       4.4697      2.00000
      7       4.7976      2.00000
      8       5.0379      2.00000
      9       5.2511      2.00000
     10       6.1485      2.00846
     11       6.6611      0.40615
     12       7.1505     -0.00048
     13       7.3699     -0.00000
     14       7.7139     -0.00000
     15       8.0245     -0.00000
     16       8.2541     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.3121      2.00000
      2      -3.3121      2.00000
      3      -2.6560      2.00000
      4      -2.6560      2.00000
      5       4.7882      2.00000
      6       4.7882      2.00000
      7       5.2436      2.00000
      8       5.2436      2.00000
      9       5.5801      2.00000
     10       5.5801      2.00000
     11       6.7065      0.15395
     12       6.7065      0.15395
     13       7.2223     -0.00006
     14       7.2223     -0.00006
     15       7.5262     -0.00000
     16       7.5262     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0346      2.00000
      2      -4.4184      2.00000
      3      -0.6590      2.00000
      4       0.1480      2.00000
      5       3.5753      2.00000
      6       3.9051      2.00000
      7       3.9922      2.00000
      8       4.3920      2.00000
      9       4.5020      2.00000
     10       5.6886      2.00000
     11       7.3442     -0.00000
     12       8.6345     -0.00000
     13       9.2493     -0.00000
     14       9.5139     -0.00000
     15       9.7736     -0.00000
     16      10.2316     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9173      2.00000
      2      -4.3004      2.00000
      3      -0.8691      2.00000
      4      -0.1009      2.00000
      5       3.2249      2.00000
      6       3.6316      2.00000
      7       3.9235      2.00000
      8       4.7852      2.00000
      9       5.1526      2.00000
     10       5.8024      2.00000
     11       7.2140     -0.00008
     12       8.0713     -0.00000
     13       8.9202     -0.00000
     14       9.4314     -0.00000
     15       9.8036     -0.00000
     16      10.1757     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5688      2.00000
      2      -3.9495      2.00000
      3      -1.4916      2.00000
      4      -0.7925      2.00000
      5       2.9821      2.00000
      6       3.6822      2.00000
      7       4.0789      2.00000
      8       5.3447      2.00000
      9       5.6503      2.00000
     10       6.1357      2.00664
     11       6.7745     -0.03735
     12       7.0758     -0.00285
     13       7.8578     -0.00000
     14       8.9768     -0.00000
     15       9.9176     -0.00000
     16      10.2148     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0015      2.00000
      2      -3.3773      2.00000
      3      -2.3612      2.00000
      4      -1.7060      2.00000
      5       3.2750      2.00000
      6       4.0614      2.00000
      7       4.4986      2.00000
      8       4.9633      2.00000
      9       5.5892      2.00000
     10       6.0415      2.00083
     11       6.7165      0.11221
     12       7.0458     -0.00533
     13       7.5410     -0.00000
     14       8.2502     -0.00000
     15       8.9083     -0.00000
     16       9.2231     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2446      2.00000
      2      -3.2446      2.00000
      3      -2.6097      2.00000
      4      -2.6097      2.00000
      5       3.9454      2.00000
      6       3.9454      2.00000
      7       4.7356      2.00000
      8       4.7356      2.00000
      9       5.3782      2.00000
     10       5.3782      2.00000
     11       7.3316     -0.00000
     12       7.3316     -0.00000
     13       7.9400     -0.00000
     14       7.9400     -0.00000
     15       8.2193     -0.00000
     16       8.2193     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7732      2.00000
      2      -4.1891      2.00000
      3      -1.4554      2.00000
      4      -0.6207      2.00000
      5       3.8861      2.00000
      6       4.3099      2.00000
      7       4.6542      2.00000
      8       4.7862      2.00000
      9       5.1107      2.00000
     10       5.8687      2.00000
     11       6.7368      0.04296
     12       8.2452     -0.00000
     13       8.4342     -0.00000
     14       9.0235     -0.00000
     15       9.2005     -0.00000
     16       9.3121     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6588      2.00000
      2      -4.0734      2.00000
      3      -1.5141      2.00000
      4      -0.7036      2.00000
      5       3.2241      2.00000
      6       3.6786      2.00000
      7       4.0993      2.00000
      8       5.6605      2.00000
      9       5.9492      2.00007
     10       6.0492      2.00100
     11       6.7199      0.09929
     12       7.0633     -0.00372
     13       7.8649     -0.00000
     14       9.2024     -0.00000
     15       9.7290     -0.00000
     16      10.3376     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3209      2.00000
      2      -3.7311      2.00000
      3      -1.7790      2.00000
      4      -1.0390      2.00000
      5       2.4424      2.00000
      6       3.0504      2.00000
      7       4.3104      2.00000
      8       5.0495      2.00000
      9       5.7544      2.00000
     10       6.3379      2.07087
     11       6.4123      2.00954
     12       7.4657     -0.00000
     13       8.0169     -0.00000
     14       8.8822     -0.00000
     15      10.8266     -0.00000
     16      11.1597     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7799      2.00000
      2      -3.1802      2.00000
      3      -2.3494      2.00000
      4      -1.6852      2.00000
      5       2.3479      2.00000
      6       3.0627      2.00000
      7       3.7812      2.00000
      8       4.5239      2.00000
      9       4.9773      2.00000
     10       6.0090      2.00036
     11       6.8497     -0.06835
     12       8.0344     -0.00000
     13       8.7379     -0.00000
     14       8.9316     -0.00000
     15      10.4897     -0.00000
     16      10.7817     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0850      2.00000
      2      -3.0850      2.00000
      3      -2.4642      2.00000
      4      -2.4642      2.00000
      5       2.8604      2.00000
      6       2.8604      2.00000
      7       3.6399      2.00000
      8       3.6399      2.00000
      9       5.4664      2.00000
     10       5.4664      2.00000
     11       7.4769     -0.00000
     12       7.4769     -0.00000
     13       9.6023     -0.00000
     14       9.6023     -0.00000
     15       9.8913     -0.00000
     16       9.8913     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4213      2.00000
      2      -3.8558      2.00000
      3      -2.1990      2.00000
      4      -1.4025      2.00000
      5       4.2541      2.00000
      6       4.7382      2.00000
      7       5.1926      2.00000
      8       5.4624      2.00000
      9       5.7435      2.00000
     10       6.1223      2.00510
     11       6.4066      2.02027
     12       7.3945     -0.00000
     13       7.4908     -0.00000
     14       8.2135     -0.00000
     15       8.2233     -0.00000
     16       8.6932     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3116      2.00000
      2      -3.7440      2.00000
      3      -2.1803      2.00000
      4      -1.3932      2.00000
      5       3.5252      2.00000
      6       3.9509      2.00000
      7       4.4528      2.00000
      8       5.4895      2.00000
      9       6.0497      2.00101
     10       6.1732      2.01312
     11       6.4264      1.97702
     12       7.1292     -0.00082
     13       7.7339     -0.00000
     14       8.6571     -0.00000
     15       9.1399     -0.00000
     16       9.8876     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9915      2.00000
      2      -3.4169      2.00000
      3      -2.1933      2.00000
      4      -1.4421      2.00000
      5       2.3861      2.00000
      6       2.9120      2.00000
      7       4.0812      2.00000
      8       4.6219      2.00000
      9       5.0108      2.00000
     10       6.0262      2.00056
     11       6.6350      0.59269
     12       8.2271     -0.00000
     13       9.0688     -0.00000
     14       9.2200     -0.00000
     15      10.7233     -0.00000
     16      11.3448     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4957      2.00000
      2      -2.9052      2.00000
      3      -2.4157      2.00000
      4      -1.7311      2.00000
      5       1.8775      2.00000
      6       2.4874      2.00000
      7       2.9217      2.00000
      8       3.6434      2.00000
      9       5.1584      2.00000
     10       5.9066      2.00002
     11       7.0796     -0.00262
     12       8.0851     -0.00000
     13      10.2465     -0.00000
     14      10.4897     -0.00000
     15      10.8843     -0.00000
     16      11.6830     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9107      2.00000
      2      -2.9107      2.00000
      3      -2.2868      2.00000
      4      -2.2868      2.00000
      5       2.1097      2.00000
      6       2.1097      2.00000
      7       2.8033      2.00000
      8       2.8033      2.00000
      9       5.5839      2.00000
     10       5.5839      2.00000
     11       7.6134     -0.00000
     12       7.6134     -0.00000
     13      10.7766     -0.00000
     14      10.7766     -0.00000
     15      11.3963     -0.00000
     16      11.3963     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2376      2.00000
      2      -3.6215      2.00000
      3      -2.5052      2.00000
      4      -1.8244      2.00000
      5       4.3663      2.00000
      6       4.9636      2.00000
      7       5.4701      2.00000
      8       5.6960      2.00000
      9       6.1911      2.01756
     10       6.2679      2.04738
     11       6.8542     -0.06715
     12       7.0467     -0.00524
     13       7.1084     -0.00136
     14       7.3439     -0.00000
     15       7.7009     -0.00000
     16       8.2187     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.1307      2.00000
      2      -3.5130      2.00000
      3      -2.4656      2.00000
      4      -1.7845      2.00000
      5       3.7282      2.00000
      6       4.2387      2.00000
      7       4.5686      2.00000
      8       5.1219      2.00000
      9       5.7957      2.00000
     10       5.9648      2.00010
     11       6.6368      0.57858
     12       7.5907     -0.00000
     13       8.1159     -0.00000
     14       8.3168     -0.00000
     15       8.7528     -0.00000
     16       9.2480     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8215      2.00000
      2      -3.1989      2.00000
      3      -2.4018      2.00000
      4      -1.7218      2.00000
      5       2.4802      2.00000
      6       3.0244      2.00000
      7       3.7362      2.00000
      8       4.2711      2.00000
      9       4.9018      2.00000
     10       5.9375      2.00005
     11       6.9084     -0.04467
     12       8.0622     -0.00000
     13       9.6912     -0.00000
     14      10.1459     -0.00000
     15      10.3297     -0.00000
     16      10.7819     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3545      2.00000
      2      -2.7223      2.00000
      3      -2.4809      2.00000
      4      -1.8113      2.00000
      5       1.7961      2.00000
      6       2.3441      2.00000
      7       2.5986      2.00000
      8       3.1737      2.00000
      9       5.2201      2.00000
     10       5.8716      2.00001
     11       7.2960     -0.00001
     12       7.9973     -0.00000
     13      10.7696     -0.00000
     14      11.2793     -0.00000
     15      11.4065     -0.00000
     16      11.6302     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8405      2.00000
      2      -2.8405      2.00000
      3      -2.1905      2.00000
      4      -2.1905      2.00000
      5       1.8674      2.00000
      6       1.8674      2.00000
      7       2.4496      2.00000
      8       2.4496      2.00000
      9       5.6095      2.00000
     10       5.6095      2.00000
     11       7.7099     -0.00000
     12       7.7099     -0.00000
     13      10.8598     -0.00000
     14      10.8598     -0.00000
     15      12.0059     -0.00000
     16      12.0059     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4777      2.00000
      2      -3.7795      2.00000
      3      -2.1043      2.00000
      4      -1.5354      2.00000
      5       4.0754      2.00000
      6       4.6756      2.00000
      7       5.2708      2.00000
      8       5.2874      2.00000
      9       5.9477      2.00006
     10       6.4623      1.85273
     11       6.6900      0.23409
     12       7.5313     -0.00000
     13       7.6035     -0.00000
     14       7.9560     -0.00000
     15       8.0650     -0.00000
     16       8.3020     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3671      2.00000
      2      -3.6689      2.00000
      3      -2.0928      2.00000
      4      -1.5162      2.00000
      5       3.4500      2.00000
      6       4.0892      2.00000
      7       4.2125      2.00000
      8       5.5449      2.00000
      9       6.0968      2.00299
     10       6.3745      2.05963
     11       6.6145      0.75456
     12       7.1288     -0.00083
     13       7.8025     -0.00000
     14       8.2597     -0.00000
     15       9.3318     -0.00000
     16       9.6408     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0436      2.00000
      2      -3.3464      2.00000
      3      -2.1316      2.00000
      4      -1.5288      2.00000
      5       2.3638      2.00000
      6       2.9486      2.00000
      7       4.2136      2.00000
      8       4.3750      2.00000
      9       4.8750      2.00000
     10       6.2604      2.04394
     11       6.8635     -0.06415
     12       8.0756     -0.00000
     13       8.7157     -0.00000
     14       9.5402     -0.00000
     15      10.8650     -0.00000
     16      10.9566     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5392      2.00000
      2      -2.8460      2.00000
      3      -2.3996      2.00000
      4      -1.7538      2.00000
      5       1.9191      2.00000
      6       2.4344      2.00000
      7       3.0338      2.00000
      8       3.4797      2.00000
      9       5.0126      2.00000
     10       5.9880      2.00020
     11       7.2671     -0.00002
     12       8.0111     -0.00000
     13      10.0035     -0.00000
     14      10.8255     -0.00000
     15      11.1057     -0.00000
     16      11.6016     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9343      2.00000
      2      -2.9343      2.00000
      3      -2.2547      2.00000
      4      -2.2547      2.00000
      5       2.1987      2.00000
      6       2.1987      2.00000
      7       2.6797      2.00000
      8       2.6797      2.00000
      9       5.5227      2.00000
     10       5.5227      2.00000
     11       7.7009     -0.00000
     12       7.7009     -0.00000
     13      11.0139     -0.00000
     14      11.0139     -0.00000
     15      11.2628     -0.00000
     16      11.2628     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.8243      2.00000
      2      -4.1199      2.00000
      3      -1.3289      2.00000
      4      -0.7988      2.00000
      5       3.7475      2.00000
      6       4.2542      2.00000
      7       4.4944      2.00000
      8       4.8558      2.00000
      9       5.2482      2.00000
     10       6.1353      2.00659
     11       7.1716     -0.00027
     12       8.3466     -0.00000
     13       8.5952     -0.00000
     14       8.7650     -0.00000
     15       8.8598     -0.00000
     16       8.9878     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7092      2.00000
      2      -4.0051      2.00000
      3      -1.4048      2.00000
      4      -0.8572      2.00000
      5       3.1815      2.00000
      6       3.7825      2.00000
      7       3.8824      2.00000
      8       5.4763      2.00000
      9       6.1581      2.01008
     10       6.2705      2.04859
     11       7.0971     -0.00177
     12       7.2266     -0.00006
     13       7.6541     -0.00000
     14       8.7383     -0.00000
     15       9.8289     -0.00000
     16      10.1747     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3688      2.00000
      2      -3.6661      2.00000
      3      -1.7206      2.00000
      4      -1.1207      2.00000
      5       2.4882      2.00000
      6       2.9922      2.00000
      7       4.1720      2.00000
      8       5.1152      2.00000
      9       5.5875      2.00000
     10       6.5161      1.54806
     11       6.6521      0.46703
     12       7.3886     -0.00000
     13       8.1704     -0.00000
     14       8.6423     -0.00000
     15      10.7735     -0.00000
     16      11.1437     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8219      2.00000
      2      -3.1233      2.00000
      3      -2.3465      2.00000
      4      -1.6893      2.00000
      5       2.4664      2.00000
      6       2.8995      2.00000
      7       3.9589      2.00000
      8       4.2654      2.00000
      9       4.8510      2.00000
     10       6.0589      2.00126
     11       7.0274     -0.00763
     12       8.0143     -0.00000
     13       8.4685     -0.00000
     14       9.2831     -0.00000
     15      10.3140     -0.00000
     16      11.1874     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.1135      2.00000
      2      -3.1135      2.00000
      3      -2.4256      2.00000
      4      -2.4256      2.00000
      5       3.0146      2.00000
      6       3.0146      2.00000
      7       3.4222      2.00000
      8       3.4222      2.00000
      9       5.3974      2.00000
     10       5.3974      2.00000
     11       7.5859     -0.00000
     12       7.5859     -0.00000
     13       9.3424     -0.00000
     14       9.3424     -0.00000
     15      10.2770     -0.00000
     16      10.2770     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0623      2.00000
      2      -4.3809      2.00000
      3      -0.5537      2.00000
      4      -0.0020      2.00000
      5       3.5349      2.00000
      6       3.7915      2.00000
      7       3.9623      2.00000
      8       4.4733      2.00000
      9       4.5393      2.00000
     10       5.8316      2.00000
     11       7.6552     -0.00000
     12       8.6261     -0.00000
     13       9.1611     -0.00000
     14       9.4624     -0.00000
     15       9.6716     -0.00000
     16      10.0251     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9447      2.00000
      2      -4.2633      2.00000
      3      -0.7913      2.00000
      4      -0.2110      2.00000
      5       3.2448      2.00000
      6       3.6404      2.00000
      7       3.8124      2.00000
      8       4.5973      2.00000
      9       5.3374      2.00000
     10       5.9512      2.00007
     11       7.4732     -0.00000
     12       8.2480     -0.00000
     13       8.6174     -0.00000
     14       9.2614     -0.00000
     15       9.6890     -0.00000
     16      10.1978     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5950      2.00000
      2      -3.9140      2.00000
      3      -1.4640      2.00000
      4      -0.8311      2.00000
      5       3.1048      2.00000
      6       3.5046      2.00000
      7       4.0313      2.00000
      8       5.1356      2.00000
      9       5.8031      2.00000
     10       6.2918      2.05819
     11       6.9525     -0.02613
     12       7.1969     -0.00013
     13       7.6427     -0.00000
     14       8.8692     -0.00000
     15       9.6946     -0.00000
     16      10.5139     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0251      2.00000
      2      -3.3454      2.00000
      3      -2.3649      2.00000
      4      -1.7009      2.00000
      5       3.4456      2.00000
      6       3.8080      2.00000
      7       4.5205      2.00000
      8       4.9785      2.00000
      9       5.4147      2.00000
     10       6.0913      2.00265
     11       6.7828     -0.04765
     12       6.9804     -0.01726
     13       7.6823     -0.00000
     14       8.2675     -0.00000
     15       8.6469     -0.00000
     16       9.5833     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2623      2.00000
      2      -3.2623      2.00000
      3      -2.5857      2.00000
      4      -2.5857      2.00000
      5       4.1237      2.00000
      6       4.1237      2.00000
      7       4.4762      2.00000
      8       4.4762      2.00000
      9       5.3512      2.00000
     10       5.3512      2.00000
     11       7.3603     -0.00000
     12       7.3603     -0.00000
     13       7.7265     -0.00000
     14       7.7265     -0.00000
     15       8.5572     -0.00000
     16       8.5572     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.787 -67.335   0.032  -0.005  -0.000   0.051  -0.009  -0.000
-67.335 116.384  -0.053   0.009   0.000  -0.084   0.014   0.000
  0.032  -0.053   9.188   0.000  -0.000  14.632   0.000  -0.000
 -0.005   0.009   0.000   9.189  -0.000   0.000  14.634  -0.000
 -0.000   0.000  -0.000  -0.000   9.189  -0.000  -0.000  14.634
  0.051  -0.084  14.632   0.000  -0.000  23.312   0.001  -0.000
 -0.009   0.014   0.000  14.634  -0.000   0.001  23.315  -0.000
 -0.000   0.000  -0.000  -0.000  14.634  -0.000  -0.000  23.314
 -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.000  -0.001  -0.001   0.004   0.000  -0.002   0.007   0.000
  0.001  -0.001  -0.003  -0.001   0.000  -0.004  -0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001
  0.001  -0.001  -0.005   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.008  -0.102   0.011   0.000   0.017  -0.001   0.000   0.000  -0.001  -0.006   0.000   0.002
  0.008   0.006   0.049  -0.008   0.000  -0.013   0.002   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.102   0.049   2.690  -0.037  -0.000  -0.676   0.013  -0.000   0.000  -0.002  -0.050   0.000  -0.010
  0.011  -0.008  -0.037   2.454   0.000   0.013  -0.599   0.000  -0.000   0.037  -0.021   0.000  -0.002
  0.000   0.000   0.000   0.000   2.712   0.000   0.000  -0.694   0.121   0.000  -0.000  -0.007   0.000
  0.017  -0.013  -0.676   0.013   0.000   0.200  -0.004   0.000   0.000   0.001   0.013   0.000   0.002
 -0.001   0.002   0.013  -0.599   0.000  -0.004   0.174   0.000  -0.000  -0.009   0.005   0.000   0.001
  0.000   0.000   0.000   0.000  -0.694  -0.000   0.000   0.208  -0.031  -0.000   0.000   0.002   0.000
  0.000  -0.000   0.000  -0.000   0.121   0.000   0.000  -0.031   0.019   0.000   0.000  -0.001   0.000
 -0.001  -0.000  -0.002   0.037   0.000   0.001  -0.009  -0.000   0.000   0.005   0.002   0.000  -0.000
 -0.006   0.000  -0.050  -0.021   0.000   0.013   0.005  -0.000   0.000   0.002   0.021   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.007   0.000   0.000   0.002  -0.001  -0.000   0.000   0.005  -0.000
  0.002  -0.000  -0.010  -0.002   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.58000    -7.58000    -7.58000
  Ewald    -206.08315  -220.61058  -216.08808    -0.00000    -2.14494     0.00000
  Hartree    11.00802     4.99491    10.27861    -0.00000    -0.10826    -0.00000
  E(xc)     -80.08541   -80.04590   -79.75571     0.00000    -0.01760     0.00000
  Local    -112.98740   -93.69627  -104.04777    -0.00000     1.81428    -0.00000
  n-local   332.02379   331.90861   329.58346    -0.16090     0.00496    -1.00482
  augment   -68.58174   -68.68764   -68.46855     0.00000    -0.09095    -0.00000
  Kinetic   132.44587   133.56171   136.20383     0.78154     0.73643     0.02542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15999    -0.15516     0.12578     0.00000     0.19392     0.00000
  in kB       2.03760    -1.97599     1.60187     0.00000     2.46963     0.00000
  external pressure =        0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.80
      direct lattice vectors                 reciprocal lattice vectors
     4.303958706  0.000000000  0.000000000     0.232344237  0.000000000  0.000000000
     0.000000000  4.589907129 -0.573959164     0.000000000  0.215726485 -0.017136184
     0.000000000  0.500889573  6.305671522     0.000000000  0.019636004  0.157027610

  length of vectors
     4.303958706  4.625654178  6.325534263     0.232344237  0.216406019  0.158250570


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.319E-13 0.107E+02 -.490E+01   -.433E-14 -.150E+02 0.555E+01   0.139E-16 0.421E+01 -.555E+00   0.897E-15 -.117E-02 -.125E-03
   -.189E-13 -.101E+02 -.421E+01   0.517E-14 0.135E+02 0.461E+01   0.000E+00 -.335E+01 -.348E+00   -.568E-15 0.103E-02 -.287E-03
   -.347E-13 0.101E+02 0.421E+01   -.684E-15 -.135E+02 -.461E+01   0.000E+00 0.335E+01 0.348E+00   0.837E-15 -.103E-02 0.287E-03
   -.166E-13 -.107E+02 0.490E+01   -.121E-14 0.150E+02 -.555E+01   -.139E-16 -.421E+01 0.555E+00   -.731E-15 0.117E-02 0.125E-03
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.147E-05 0.169E-04   -.105E-14 0.178E-14 0.000E+00   0.000E+00 0.888E-15 0.111E-15   0.436E-15 0.435E-09 0.317E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22797      3.81121      4.20082         0.000000     -0.128877      0.097959
      1.07599      1.19765      4.65570         0.000000      0.112374      0.049696
      3.22797      3.89315      1.07601         0.000000     -0.112374     -0.049696
      1.07599      1.27959      1.53089         0.000000      0.128877     -0.097959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.26874527 eV

  energy  without entropy=      -16.26897282  energy(sigma->0) =      -16.26882112
 
 d Force =-0.1348828E-03[-0.339E-03, 0.695E-04]  d Energy = 0.1271752E-02-0.141E-02
 d Force =-0.1174685E+00[-0.116E+00,-0.119E+00]  d Ewald  = 0.7455414E+00-0.863E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.6615: real time    4.7346


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0089
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8764: real time    0.8775
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8912: real time    0.8982

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.4453875E-02  (-0.1968485E-01)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1945187 magnetization 

 Broyden mixing:
  rms(total) = 0.13700E-01    rms(broyden)= 0.13698E-01
  rms(prec ) = 0.23039E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.59209070
  Ewald energy   TEWEN  =      -643.37385229
  -Hartree energ DENC   =       -26.10420590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77793381
  PAW double counting   =      1139.92845718     -924.30495943
  entropy T*S    EENTRO =         0.00011610
  eigenvalues    EBANDS =        29.14848705
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27319823 eV

  energy without entropy =      -16.27331434  energy(sigma->0) =      -16.27323693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0037: real time    1.0052
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0184: real time    1.0278

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.4618838E-03  (-0.6122235E-03)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1946486 magnetization 

 Broyden mixing:
  rms(total) = 0.83559E-02    rms(broyden)= 0.83558E-02
  rms(prec ) = 0.14643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4240
  1.4240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.59209070
  Ewald energy   TEWEN  =      -643.37385229
  -Hartree energ DENC   =       -26.06238174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77473040
  PAW double counting   =      1138.55556860     -922.93070421
  entropy T*S    EENTRO =         0.00012351
  eigenvalues    EBANDS =        29.10162356
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27366012 eV

  energy without entropy =      -16.27378363  energy(sigma->0) =      -16.27370129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9409: real time    0.9417
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9546: real time    0.9640

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.7052452E-04  (-0.1935976E-04)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1957085 magnetization 

 Broyden mixing:
  rms(total) = 0.24655E-02    rms(broyden)= 0.24655E-02
  rms(prec ) = 0.41279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7393
  0.9983  2.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.59209070
  Ewald energy   TEWEN  =      -643.37385229
  -Hartree energ DENC   =       -26.01781429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77004934
  PAW double counting   =      1139.38225307     -923.75619046
  entropy T*S    EENTRO =         0.00012872
  eigenvalues    EBANDS =        29.05124214
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27358959 eV

  energy without entropy =      -16.27371832  energy(sigma->0) =      -16.27363250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8163: real time    0.8171
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8301: real time    0.8408

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1441205E-05  (-0.2146865E-05)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1959652 magnetization 

 Broyden mixing:
  rms(total) = 0.78509E-03    rms(broyden)= 0.78509E-03
  rms(prec ) = 0.98917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8891
  1.0173  2.6495  2.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.59209070
  Ewald energy   TEWEN  =      -643.37385229
  -Hartree energ DENC   =       -26.00554355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76844612
  PAW double counting   =      1139.19553151     -923.56980911
  entropy T*S    EENTRO =         0.00013024
  eigenvalues    EBANDS =        29.03770542
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27359103 eV

  energy without entropy =      -16.27372128  energy(sigma->0) =      -16.27363445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6219: real time    0.6234
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6266: real time    0.6377

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.6915833E-06  (-0.3791855E-06)
 number of electron      20.0000001 magnetization 
 augmentation part       -3.1959652 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.59209070
  Ewald energy   TEWEN  =      -643.37385229
  -Hartree energ DENC   =       -26.00815750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76844325
  PAW double counting   =      1138.53190367     -922.90699297
  entropy T*S    EENTRO =         0.00012988
  eigenvalues    EBANDS =        29.04112789
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27359173 eV

  energy without entropy =      -16.27372160  energy(sigma->0) =      -16.27363502


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.3084       2 -86.3806       3 -86.3806       4 -86.3084
 
 
 
 E-fermi :   6.6016     XC(G=0):  -9.3710     alpha+bet :-11.4006


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6348      2.00000
      2      -3.4509      2.00000
      3      -0.7480      2.00000
      4       1.1612      2.00000
      5       1.7099      2.00000
      6       3.1782      2.00000
      7       3.4217      2.00000
      8       4.7156      2.00000
      9       5.1700      2.00000
     10       5.2644      2.00000
     11       8.1848     -0.00000
     12       9.4776     -0.00000
     13       9.7402     -0.00000
     14      10.0636     -0.00000
     15      10.7896     -0.00000
     16      10.8185     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5166      2.00000
      2      -3.3313      2.00000
      3      -1.0855      2.00000
      4       1.1290      2.00000
      5       1.4912      2.00000
      6       3.2637      2.00000
      7       3.4802      2.00000
      8       4.8070      2.00000
      9       5.1315      2.00000
     10       5.3284      2.00000
     11       8.4961     -0.00000
     12       9.0255     -0.00000
     13       9.5788     -0.00000
     14      10.1535     -0.00000
     15      10.2815     -0.00000
     16      10.8815     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1650      2.00000
      2      -2.9751      2.00000
      3      -1.9063      2.00000
      4       0.3734      2.00000
      5       1.6971      2.00000
      6       3.5996      2.00000
      7       3.7323      2.00000
      8       4.4429      2.00000
      9       5.3536      2.00000
     10       5.6980      2.00000
     11       7.7893     -0.00000
     12       7.9348     -0.00000
     13       9.8334     -0.00000
     14       9.8576     -0.00000
     15       9.8815     -0.00000
     16      10.9091     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5900      2.00000
      2      -2.8858      2.00000
      3      -2.3909      2.00000
      4      -0.6432      2.00000
      5       2.2181      2.00000
      6       3.6957      2.00000
      7       4.1558      2.00000
      8       4.1999      2.00000
      9       5.8534      2.00000
     10       6.0494      2.00067
     11       6.7780     -0.01641
     12       6.8567     -0.07018
     13       8.7932     -0.00000
     14       8.8386     -0.00000
     15      10.3307     -0.00000
     16      11.1346     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8143      2.00000
      2      -3.8143      2.00000
      3      -1.5989      2.00000
      4      -1.5989      2.00000
      5       2.9114      2.00000
      6       2.9114      2.00000
      7       4.5663      2.00000
      8       4.5663      2.00000
      9       5.8566      2.00000
     10       5.8566      2.00000
     11       6.6410      0.67344
     12       6.6410      0.67344
     13       8.2741     -0.00000
     14       8.2741     -0.00000
     15      10.8535     -0.00000
     16      10.8535     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5462      2.00000
      2      -3.3651      2.00000
      3      -1.1228      2.00000
      4       1.1170      2.00000
      5       1.4499      2.00000
      6       3.4612      2.00000
      7       3.5300      2.00000
      8       4.9256      2.00000
      9       5.2775      2.00000
     10       5.3038      2.00000
     11       8.2410     -0.00000
     12       9.1405     -0.00000
     13       9.5472     -0.00000
     14       9.9897     -0.00000
     15      10.5035     -0.00000
     16      10.8466     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4289      2.00000
      2      -3.2462      2.00000
      3      -1.3452      2.00000
      4       0.9444      2.00000
      5       1.4876      2.00000
      6       2.8454      2.00000
      7       4.2541      2.00000
      8       4.5531      2.00000
      9       4.8804      2.00000
     10       6.0932      2.00192
     11       7.6864     -0.00000
     12       9.2083     -0.00000
     13       9.6262     -0.00000
     14       9.6667     -0.00000
     15      10.3386     -0.00000
     16      10.7576     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0805      2.00000
      2      -2.8925      2.00000
      3      -1.9885      2.00000
      4       0.2926      2.00000
      5       1.7765      2.00000
      6       2.6334      2.00000
      7       4.2807      2.00000
      8       4.5380      2.00000
      9       4.8567      2.00000
     10       6.3379      2.06855
     11       6.9061     -0.05328
     12       8.6701     -0.00000
     13       9.3357     -0.00000
     14       9.8078     -0.00000
     15      10.1889     -0.00000
     16      11.0916     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5132      2.00000
      2      -2.8690      2.00000
      3      -2.3146      2.00000
      4      -0.6231      2.00000
      5       2.2866      2.00000
      6       2.9386      2.00000
      7       3.6908      2.00000
      8       4.5238      2.00000
      9       4.8401      2.00000
     10       6.1058      2.00254
     11       6.7407      0.08317
     12       8.2991     -0.00000
     13       8.5605     -0.00000
     14      10.0073     -0.00000
     15      10.3199     -0.00000
     16      10.5261     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7553      2.00000
      2      -3.7553      2.00000
      3      -1.5384      2.00000
      4      -1.5384      2.00000
      5       2.9536      2.00000
      6       2.9536      2.00000
      7       3.6361      2.00000
      8       3.6361      2.00000
      9       5.5312      2.00000
     10       5.5312      2.00000
     11       7.2666     -0.00003
     12       7.2666     -0.00003
     13       9.3099     -0.00000
     14       9.3099     -0.00000
     15      10.4865     -0.00000
     16      10.4865     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2927      2.00000
      2      -3.1238      2.00000
      3      -1.9060      2.00000
      4       0.4000      2.00000
      5       1.5934      2.00000
      6       3.8396      2.00000
      7       4.1619      2.00000
      8       4.4294      2.00000
      9       5.5803      2.00000
     10       6.1720      2.00963
     11       7.8581     -0.00000
     12       8.0479     -0.00000
     13       9.7182     -0.00000
     14       9.7742     -0.00000
     15       9.8889     -0.00000
     16      10.7250     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1782      2.00000
      2      -3.0070      2.00000
      3      -1.9731      2.00000
      4       0.3296      2.00000
      5       1.6979      2.00000
      6       2.7846      2.00000
      7       4.3238      2.00000
      8       4.6318      2.00000
      9       5.2249      2.00000
     10       6.5350      1.53054
     11       7.1095     -0.00194
     12       8.6583     -0.00000
     13       9.3425     -0.00000
     14       9.7413     -0.00000
     15      10.2616     -0.00000
     16      11.0028     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8402      2.00000
      2      -2.6624      2.00000
      3      -2.2597      2.00000
      4       0.0231      2.00000
      5       2.0009      2.00000
      6       2.0522      2.00000
      7       3.8097      2.00000
      8       4.1710      2.00000
      9       4.6533      2.00000
     10       6.4624      1.91686
     11       7.0502     -0.00675
     12       8.9683     -0.00000
     13       9.3973     -0.00000
     14      10.1940     -0.00000
     15      10.3826     -0.00000
     16      11.8368     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2983      2.00000
      2      -2.8554      2.00000
      3      -2.1021      2.00000
      4      -0.6009      2.00000
      5       1.9754      2.00000
      6       2.4798      2.00000
      7       3.4375      2.00000
      8       3.6200      2.00000
      9       3.9036      2.00000
     10       5.3920      2.00000
     11       7.9795     -0.00000
     12       9.2569     -0.00000
     13       9.9588     -0.00000
     14      10.0031     -0.00000
     15      10.2423     -0.00000
     16      11.2223     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6002      2.00000
      2      -3.6002      2.00000
      3      -1.3798      2.00000
      4      -1.3798      2.00000
      5       2.4975      2.00000
      6       2.4975      2.00000
      7       3.0686      2.00000
      8       3.0686      2.00000
      9       4.4369      2.00000
     10       4.4369      2.00000
     11       9.0023     -0.00000
     12       9.0023     -0.00000
     13       9.6167     -0.00000
     14       9.6167     -0.00000
     15      11.0151     -0.00000
     16      11.0151     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.9353      2.00000
      2      -2.8629      2.00000
      3      -2.5967      2.00000
      4      -0.3796      2.00000
      5       1.9588      2.00000
      6       3.7815      2.00000
      7       4.2756      2.00000
      8       5.0070      2.00000
      9       5.9823      2.00011
     10       6.9337     -0.04059
     11       7.0768     -0.00396
     12       7.1660     -0.00049
     13       8.9508     -0.00000
     14       9.0472     -0.00000
     15       9.9875     -0.00000
     16      11.2287     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8257      2.00000
      2      -2.7801      2.00000
      3      -2.5509      2.00000
      4      -0.3609      2.00000
      5       2.0531      2.00000
      6       3.0664      2.00000
      7       3.7819      2.00000
      8       4.8756      2.00000
      9       5.2103      2.00000
     10       6.5793      1.18692
     11       7.1357     -0.00105
     12       8.6055     -0.00000
     13       8.8296     -0.00000
     14       9.8599     -0.00000
     15      10.4461     -0.00000
     16      10.8275     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5059      2.00000
      2      -2.7048      2.00000
      3      -2.3186      2.00000
      4      -0.3846      2.00000
      5       1.9490      2.00000
      6       2.3238      2.00000
      7       3.6172      2.00000
      8       3.7535      2.00000
      9       3.9011      2.00000
     10       5.6961      2.00000
     11       8.2517     -0.00000
     12       9.2320     -0.00000
     13      10.1651     -0.00000
     14      10.3052     -0.00000
     15      10.4358     -0.00000
     16      11.1674     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.0098      2.00000
      2      -2.9207      2.00000
      3      -1.8223      2.00000
      4      -0.6496      2.00000
      5       1.4701      2.00000
      6       2.5164      2.00000
      7       2.7353      2.00000
      8       3.2942      2.00000
      9       3.6007      2.00000
     10       4.4825      2.00000
     11       8.8215     -0.00000
     12       9.5825     -0.00000
     13       9.6536     -0.00000
     14      11.1467     -0.00000
     15      11.2640     -0.00000
     16      11.6319     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4224      2.00000
      2      -3.4224      2.00000
      3      -1.2001      2.00000
      4      -1.2001      2.00000
      5       1.7139      2.00000
      6       1.7139      2.00000
      7       3.1762      2.00000
      8       3.1762      2.00000
      9       3.6397      2.00000
     10       3.6397      2.00000
     11       8.9667     -0.00000
     12       8.9667     -0.00000
     13      10.7350     -0.00000
     14      10.7350     -0.00000
     15      11.5578     -0.00000
     16      11.5578     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7144      2.00000
      2      -3.0952      2.00000
      3      -2.5304      2.00000
      4      -0.7428      2.00000
      5       2.2060      2.00000
      6       3.4304      2.00000
      7       4.5452      2.00000
      8       5.7249      2.00000
      9       6.1658      2.00861
     10       6.1696      2.00922
     11       6.6807      0.38467
     12       8.0472     -0.00000
     13       8.1894     -0.00000
     14       8.5146     -0.00000
     15      10.1139     -0.00000
     16      11.5003     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6083      2.00000
      2      -3.0442      2.00000
      3      -2.4305      2.00000
      4      -0.6977      2.00000
      5       2.2913      2.00000
      6       3.3255      2.00000
      7       3.4598      2.00000
      8       4.6631      2.00000
      9       5.2436      2.00000
     10       6.6935      0.30601
     11       7.2178     -0.00012
     12       8.1165     -0.00000
     13       9.3466     -0.00000
     14       9.8500     -0.00000
     15      10.1155     -0.00000
     16      11.1982     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3021      2.00000
      2      -2.9525      2.00000
      3      -2.1344      2.00000
      4      -0.6232      2.00000
      5       2.0542      2.00000
      6       2.5273      2.00000
      7       3.2477      2.00000
      8       3.5068      2.00000
      9       3.9553      2.00000
     10       5.2537      2.00000
     11       9.1981     -0.00000
     12       9.2792     -0.00000
     13       9.7484     -0.00000
     14      10.1960     -0.00000
     15      10.9469     -0.00000
     16      11.2960     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8414      2.00000
      2      -3.0022      2.00000
      3      -1.6656      2.00000
      4      -0.7134      2.00000
      5       1.3653      2.00000
      6       2.1259      2.00000
      7       2.8551      2.00000
      8       3.2656      2.00000
      9       3.4634      2.00000
     10       4.0799      2.00000
     11       8.7300     -0.00000
     12       9.2765     -0.00000
     13      10.9456     -0.00000
     14      11.0414     -0.00000
     15      11.2371     -0.00000
     16      11.8812     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3397      2.00000
      2      -3.3397      2.00000
      3      -1.1183      2.00000
      4      -1.1183      2.00000
      5       1.4315      2.00000
      6       1.4315      2.00000
      7       3.1809      2.00000
      8       3.1809      2.00000
      9       3.3868      2.00000
     10       3.3868      2.00000
     11       8.7285     -0.00000
     12       8.7285     -0.00000
     13      11.5777     -0.00000
     14      11.5777     -0.00000
     15      11.6704     -0.00000
     16      11.6704     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5014      2.00000
      2      -3.8012      2.00000
      3      -0.6118      2.00000
      4       1.1792      2.00000
      5       1.9519      2.00000
      6       3.2087      2.00000
      7       3.5455      2.00000
      8       4.5339      2.00000
      9       4.9392      2.00000
     10       6.0294      2.00040
     11       7.9873     -0.00000
     12       8.2947     -0.00000
     13       9.8422     -0.00000
     14       9.8601     -0.00000
     15      10.8524     -0.00000
     16      11.1042     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3832      2.00000
      2      -3.6821      2.00000
      3      -0.9497      2.00000
      4       0.8409      2.00000
      5       2.0403      2.00000
      6       3.3202      2.00000
      7       3.6086      2.00000
      8       4.6729      2.00000
      9       5.0479      2.00000
     10       5.8495      2.00000
     11       8.0967     -0.00000
     12       8.6119     -0.00000
     13       9.1603     -0.00000
     14      10.0761     -0.00000
     15      10.2484     -0.00000
     16      10.6827     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0315      2.00000
      2      -3.3274      2.00000
      3      -1.7713      2.00000
      4      -0.0063      2.00000
      5       2.3538      2.00000
      6       3.6677      2.00000
      7       3.8731      2.00000
      8       4.9631      2.00000
      9       5.1960      2.00000
     10       5.5745      2.00000
     11       7.8821     -0.00000
     12       8.0643     -0.00000
     13       8.4600     -0.00000
     14       9.4433     -0.00000
     15       9.6841     -0.00000
     16      10.6884     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4563      2.00000
      2      -2.7571      2.00000
      3      -2.7405      2.00000
      4      -1.0130      2.00000
      5       2.8802      2.00000
      6       4.1228      2.00000
      7       4.3450      2.00000
      8       4.5002      2.00000
      9       5.6180      2.00000
     10       5.8765      2.00000
     11       6.8245     -0.06659
     12       6.9676     -0.02659
     13       8.3742     -0.00000
     14       8.5602     -0.00000
     15       9.0165     -0.00000
     16      10.3301     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6804      2.00000
      2      -3.6804      2.00000
      3      -1.9597      2.00000
      4      -1.9597      2.00000
      5       3.5666      2.00000
      6       3.5666      2.00000
      7       4.7023      2.00000
      8       4.7023      2.00000
      9       5.8495      2.00000
     10       5.8495      2.00000
     11       6.5233      1.60967
     12       6.5233      1.60967
     13       7.9249     -0.00000
     14       7.9249     -0.00000
     15       9.6485     -0.00000
     16       9.6485     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4070      2.00000
      2      -3.7281      2.00000
      3      -1.0091      2.00000
      4       0.8727      2.00000
      5       2.0275      2.00000
      6       3.5600      2.00000
      7       3.6603      2.00000
      8       4.8358      2.00000
      9       5.0350      2.00000
     10       5.8004      2.00000
     11       8.0185     -0.00000
     12       8.3510     -0.00000
     13       9.2301     -0.00000
     14       9.8701     -0.00000
     15      10.5725     -0.00000
     16      10.7064     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2897      2.00000
      2      -3.6096      2.00000
      3      -1.2260      2.00000
      4       0.6235      2.00000
      5       2.1352      2.00000
      6       2.9262      2.00000
      7       4.3233      2.00000
      8       4.4359      2.00000
      9       5.3926      2.00000
     10       5.9451      2.00004
     11       7.7682     -0.00000
     12       8.1359     -0.00000
     13       9.3159     -0.00000
     14       9.4956     -0.00000
     15      10.5915     -0.00000
     16      10.8240     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9414      2.00000
      2      -3.2570      2.00000
      3      -1.8593      2.00000
      4      -0.0725      2.00000
      5       2.4537      2.00000
      6       2.7061      2.00000
      7       4.2409      2.00000
      8       4.9351      2.00000
      9       5.1242      2.00000
     10       6.2427      2.02930
     11       6.8259     -0.06717
     12       8.3203     -0.00000
     13       8.5537     -0.00000
     14       9.5091     -0.00000
     15      10.2292     -0.00000
     16      10.9369     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3745      2.00000
      2      -2.7340      2.00000
      3      -2.6812      2.00000
      4      -0.9957      2.00000
      5       2.9471      2.00000
      6       3.0246      2.00000
      7       4.3712      2.00000
      8       4.6377      2.00000
      9       4.6602      2.00000
     10       6.0499      2.00068
     11       6.7490      0.05575
     12       8.1577     -0.00000
     13       8.4546     -0.00000
     14       9.0068     -0.00000
     15       9.7783     -0.00000
     16      10.2404     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6176      2.00000
      2      -3.6176      2.00000
      3      -1.9084      2.00000
      4      -1.9084      2.00000
      5       3.5288      2.00000
      6       3.5288      2.00000
      7       3.8364      2.00000
      8       3.8364      2.00000
      9       5.3486      2.00000
     10       5.3486      2.00000
     11       7.4298     -0.00000
     12       7.4298     -0.00000
     13       8.8564     -0.00000
     14       8.8564     -0.00000
     15       9.6308     -0.00000
     16       9.6308     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1486      2.00000
      2      -3.4941      2.00000
      3      -1.8003      2.00000
      4       0.0775      2.00000
      5       2.2946      2.00000
      6       3.9754      2.00000
      7       4.2818      2.00000
      8       4.9643      2.00000
      9       5.3289      2.00000
     10       5.9276      2.00002
     11       7.9276     -0.00000
     12       8.1373     -0.00000
     13       8.2367     -0.00000
     14       9.6292     -0.00000
     15       9.7071     -0.00000
     16      10.7975     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0343      2.00000
      2      -3.3777      2.00000
      3      -1.8634      2.00000
      4      -0.0009      2.00000
      5       2.3963      2.00000
      6       2.8982      2.00000
      7       4.3015      2.00000
      8       4.9772      2.00000
      9       5.3950      2.00000
     10       6.5710      1.25537
     11       6.8989     -0.05647
     12       8.2175     -0.00000
     13       8.5266     -0.00000
     14       9.4449     -0.00000
     15      10.5253     -0.00000
     16      10.8693     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6967      2.00000
      2      -3.0333      2.00000
      3      -2.1400      2.00000
      4      -0.3283      2.00000
      5       2.1329      2.00000
      6       2.7036      2.00000
      7       3.6219      2.00000
      8       4.6880      2.00000
      9       4.8550      2.00000
     10       6.3077      2.05801
     11       7.1519     -0.00070
     12       8.5229     -0.00000
     13       8.7017     -0.00000
     14       9.9035     -0.00000
     15      10.4900     -0.00000
     16      11.2445     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1558      2.00000
      2      -2.7216      2.00000
      3      -2.4775      2.00000
      4      -0.9723      2.00000
      5       2.0506      2.00000
      6       3.1391      2.00000
      7       3.5723      2.00000
      8       3.6346      2.00000
      9       4.3814      2.00000
     10       5.1846      2.00000
     11       8.1433     -0.00000
     12       9.0299     -0.00000
     13       9.5606     -0.00000
     14       9.6619     -0.00000
     15      10.1821     -0.00000
     16      10.6964     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4602      2.00000
      2      -3.4602      2.00000
      3      -1.7565      2.00000
      4      -1.7565      2.00000
      5       2.5654      2.00000
      6       2.5654      2.00000
      7       3.7909      2.00000
      8       3.7909      2.00000
      9       4.2308      2.00000
     10       4.2308      2.00000
     11       9.1364     -0.00000
     12       9.1364     -0.00000
     13       9.5350     -0.00000
     14       9.5350     -0.00000
     15      10.3401     -0.00000
     16      10.3401     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7905      2.00000
      2      -3.1691      2.00000
      3      -2.5475      2.00000
      4      -0.7181      2.00000
      5       2.6696      2.00000
      6       4.3635      2.00000
      7       4.4122      2.00000
      8       5.1735      2.00000
      9       5.7377      2.00000
     10       6.7527      0.04435
     11       7.0504     -0.00673
     12       7.1702     -0.00044
     13       8.4619     -0.00000
     14       8.7337     -0.00000
     15       8.9423     -0.00000
     16      10.6828     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6811      2.00000
      2      -3.0575      2.00000
      3      -2.5293      2.00000
      4      -0.7039      2.00000
      5       2.7527      2.00000
      6       3.2027      2.00000
      7       4.3504      2.00000
      8       4.6701      2.00000
      9       5.2937      2.00000
     10       6.6718      0.44432
     11       6.9504     -0.03333
     12       8.2447     -0.00000
     13       8.6924     -0.00000
     14       8.8661     -0.00000
     15      10.3499     -0.00000
     16      10.5976     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3618      2.00000
      2      -2.7407      2.00000
      3      -2.5335      2.00000
      4      -0.7400      2.00000
      5       2.0555      2.00000
      6       3.0013      2.00000
      7       3.5318      2.00000
      8       3.8287      2.00000
      9       4.4413      2.00000
     10       5.4622      2.00000
     11       8.3965     -0.00000
     12       8.8293     -0.00000
     13       9.7494     -0.00000
     14      10.0111     -0.00000
     15      10.4693     -0.00000
     16      10.8274     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8671      2.00000
      2      -2.7899      2.00000
      3      -2.1957      2.00000
      4      -1.0186      2.00000
      5       1.5601      2.00000
      6       2.5878      2.00000
      7       3.0528      2.00000
      8       3.4921      2.00000
      9       4.2356      2.00000
     10       4.2889      2.00000
     11       9.0037     -0.00000
     12       9.5222     -0.00000
     13       9.8076     -0.00000
     14      10.2205     -0.00000
     15      10.8347     -0.00000
     16      11.3486     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2833      2.00000
      2      -3.2833      2.00000
      3      -1.5749      2.00000
      4      -1.5749      2.00000
      5       1.7962      2.00000
      6       1.7962      2.00000
      7       3.3607      2.00000
      8       3.3607      2.00000
      9       3.9407      2.00000
     10       3.9407      2.00000
     11       9.2214     -0.00000
     12       9.2214     -0.00000
     13      10.2850     -0.00000
     14      10.2850     -0.00000
     15      10.9879     -0.00000
     16      10.9879     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.5823      2.00000
      2      -3.0457      2.00000
      3      -2.7861      2.00000
      4      -1.1318      2.00000
      5       2.8532      2.00000
      6       4.1300      2.00000
      7       4.6669      2.00000
      8       5.8595      2.00000
      9       5.9872      2.00012
     10       6.2926      2.05121
     11       6.7609      0.02163
     12       7.6013     -0.00000
     13       7.9093     -0.00000
     14       8.2427     -0.00000
     15       8.9152     -0.00000
     16      10.3141     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4761      2.00000
      2      -2.9664      2.00000
      3      -2.7152      2.00000
      4      -1.0880      2.00000
      5       2.9201      2.00000
      6       3.4723      2.00000
      7       4.1435      2.00000
      8       4.7348      2.00000
      9       5.0597      2.00000
     10       6.4102      2.04008
     11       7.3333     -0.00000
     12       8.1963     -0.00000
     13       8.7903     -0.00000
     14       9.1727     -0.00000
     15       9.7256     -0.00000
     16      10.3294     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1696      2.00000
      2      -2.8275      2.00000
      3      -2.4687      2.00000
      4      -1.0151      2.00000
      5       2.1561      2.00000
      6       3.1686      2.00000
      7       3.3464      2.00000
      8       3.7036      2.00000
      9       4.2630      2.00000
     10       4.9714      2.00000
     11       8.9875     -0.00000
     12       9.2982     -0.00000
     13       9.8612     -0.00000
     14      10.1696     -0.00000
     15      10.2699     -0.00000
     16      10.9867     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7084      2.00000
      2      -2.8671      2.00000
      3      -2.0153      2.00000
      4      -1.0965      2.00000
      5       1.4680      2.00000
      6       2.2246      2.00000
      7       2.9333      2.00000
      8       3.5166      2.00000
      9       3.8771      2.00000
     10       4.2049      2.00000
     11       8.9935     -0.00000
     12       9.5955     -0.00000
     13      10.0932     -0.00000
     14      10.6501     -0.00000
     15      11.1135     -0.00000
     16      11.2628     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2057      2.00000
      2      -3.2057      2.00000
      3      -1.4808      2.00000
      4      -1.4808      2.00000
      5       1.5297      2.00000
      6       1.5297      2.00000
      7       3.0151      2.00000
      8       3.0151      2.00000
      9       3.9870      2.00000
     10       3.9870      2.00000
     11       9.1098     -0.00000
     12       9.1098     -0.00000
     13      10.3757     -0.00000
     14      10.3757     -0.00000
     15      11.7843     -0.00000
     16      11.7843     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.8146      2.00000
      2      -3.1116      2.00000
      3      -2.5106      2.00000
      4      -0.8185      2.00000
      5       2.5678      2.00000
      6       4.3847      2.00000
      7       4.5132      2.00000
      8       5.1649      2.00000
      9       5.7881      2.00000
     10       6.8687     -0.06767
     11       7.1125     -0.00181
     12       7.2175     -0.00012
     13       8.5073     -0.00000
     14       8.6335     -0.00000
     15       8.9265     -0.00000
     16      10.3770     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7048      2.00000
      2      -3.0006      2.00000
      3      -2.4957      2.00000
      4      -0.7970      2.00000
      5       2.6527      2.00000
      6       3.1782      2.00000
      7       4.5585      2.00000
      8       4.6698      2.00000
      9       5.3387      2.00000
     10       6.6015      1.00078
     11       6.8971     -0.05726
     12       8.3569     -0.00000
     13       8.7873     -0.00000
     14       9.0149     -0.00000
     15      10.1549     -0.00000
     16      10.3536     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.3840      2.00000
      2      -2.6857      2.00000
      3      -2.5120      2.00000
      4      -0.8060      2.00000
      5       2.0415      2.00000
      6       2.9529      2.00000
      7       3.5084      2.00000
      8       3.8739      2.00000
      9       4.5520      2.00000
     10       5.3649      2.00000
     11       8.3116     -0.00000
     12       9.0202     -0.00000
     13       9.8039     -0.00000
     14      10.0506     -0.00000
     15      10.4750     -0.00000
     16      10.7690     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8857      2.00000
      2      -2.7819      2.00000
      3      -2.1540      2.00000
      4      -1.0362      2.00000
      5       1.5773      2.00000
      6       2.6425      2.00000
      7       3.0225      2.00000
      8       3.3526      2.00000
      9       4.1754      2.00000
     10       4.3415      2.00000
     11       9.1077     -0.00000
     12       9.5878     -0.00000
     13       9.7113     -0.00000
     14      10.4345     -0.00000
     15      10.8900     -0.00000
     16      11.3589     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2933      2.00000
      2      -3.2933      2.00000
      3      -1.5515      2.00000
      4      -1.5515      2.00000
      5       1.8350      2.00000
      6       1.8350      2.00000
      7       3.2403      2.00000
      8       3.2403      2.00000
      9       3.9496      2.00000
     10       3.9496      2.00000
     11       9.3313     -0.00000
     12       9.3313     -0.00000
     13      10.4457     -0.00000
     14      10.4457     -0.00000
     15      10.8364     -0.00000
     16      10.8364     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.1704      2.00000
      2      -3.4438      2.00000
      3      -1.7481      2.00000
      4      -0.0604      2.00000
      5       2.2164      2.00000
      6       3.9510      2.00000
      7       4.2040      2.00000
      8       5.2630      2.00000
      9       5.3730      2.00000
     10       5.9817      2.00011
     11       7.9401     -0.00000
     12       8.2061     -0.00000
     13       8.4777     -0.00000
     14       9.4198     -0.00000
     15       9.5621     -0.00000
     16      10.7072     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0557      2.00000
      2      -3.3280      2.00000
      3      -1.8185      2.00000
      4      -0.1196      2.00000
      5       2.3164      2.00000
      6       2.8869      2.00000
      7       4.3486      2.00000
      8       5.0687      2.00000
      9       5.4199      2.00000
     10       6.6442      0.64801
     11       6.9659     -0.02721
     12       8.2220     -0.00000
     13       8.5823     -0.00000
     14       9.4790     -0.00000
     15      10.2791     -0.00000
     16      10.8638     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7171      2.00000
      2      -2.9859      2.00000
      3      -2.1162      2.00000
      4      -0.3911      2.00000
      5       2.1449      2.00000
      6       2.6420      2.00000
      7       3.5658      2.00000
      8       4.7248      2.00000
      9       4.9863      2.00000
     10       6.1819      2.01149
     11       7.0775     -0.00390
     12       8.7404     -0.00000
     13       8.8321     -0.00000
     14       9.8952     -0.00000
     15      10.4778     -0.00000
     16      11.1402     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1737      2.00000
      2      -2.7201      2.00000
      3      -2.4364      2.00000
      4      -0.9761      2.00000
      5       2.0991      2.00000
      6       3.0988      2.00000
      7       3.4779      2.00000
      8       3.6117      2.00000
      9       4.4363      2.00000
     10       5.0572      2.00000
     11       8.0349     -0.00000
     12       9.2132     -0.00000
     13       9.7354     -0.00000
     14       9.8274     -0.00000
     15      10.0794     -0.00000
     16      10.8614     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4723      2.00000
      2      -3.4723      2.00000
      3      -1.7284      2.00000
      4      -1.7284      2.00000
      5       2.6332      2.00000
      6       2.6332      2.00000
      7       3.6536      2.00000
      8       3.6536      2.00000
      9       4.1891      2.00000
     10       4.1891      2.00000
     11       9.0492     -0.00000
     12       9.0492     -0.00000
     13       9.6424     -0.00000
     14       9.6424     -0.00000
     15      10.6592     -0.00000
     16      10.6592     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.4188      2.00000
      2      -3.7010      2.00000
      3      -0.9660      2.00000
      4       0.7489      2.00000
      5       2.0016      2.00000
      6       3.5019      2.00000
      7       3.6472      2.00000
      8       5.0096      2.00000
      9       5.0585      2.00000
     10       5.8746      2.00000
     11       8.0833     -0.00000
     12       8.3984     -0.00000
     13       9.2958     -0.00000
     14       9.7442     -0.00000
     15      10.5677     -0.00000
     16      10.6307     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3013      2.00000
      2      -3.5828      2.00000
      3      -1.1941      2.00000
      4       0.5346      2.00000
      5       2.1016      2.00000
      6       2.9427      2.00000
      7       4.2528      2.00000
      8       4.4032      2.00000
      9       5.5901      2.00000
     10       5.9967      2.00016
     11       7.8209     -0.00000
     12       8.2675     -0.00000
     13       9.2070     -0.00000
     14       9.3976     -0.00000
     15      10.4770     -0.00000
     16      10.8350     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9526      2.00000
      2      -3.2313      2.00000
      3      -1.8479      2.00000
      4      -0.1028      2.00000
      5       2.4007      2.00000
      6       2.7788      2.00000
      7       4.0958      2.00000
      8       4.8757      2.00000
      9       5.2193      2.00000
     10       6.3353      2.06791
     11       6.8808     -0.06382
     12       8.2568     -0.00000
     13       8.6047     -0.00000
     14       9.4178     -0.00000
     15      10.3814     -0.00000
     16      10.9925     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3845      2.00000
      2      -2.7359      2.00000
      3      -2.6577      2.00000
      4      -0.9923      2.00000
      5       2.8852      2.00000
      6       3.1330      2.00000
      7       4.2036      2.00000
      8       4.6152      2.00000
      9       4.7461      2.00000
     10       5.9399      2.00003
     11       6.6784      0.39973
     12       8.2962     -0.00000
     13       8.3639     -0.00000
     14       9.0772     -0.00000
     15      10.1283     -0.00000
     16      10.2033     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.6251      2.00000
      2      -3.6251      2.00000
      3      -1.8910      2.00000
      4      -1.8910      2.00000
      5       3.5312      2.00000
      6       3.5312      2.00000
      7       3.8698      2.00000
      8       3.8698      2.00000
      9       5.2022      2.00000
     10       5.2022      2.00000
     11       7.3279     -0.00000
     12       7.3279     -0.00000
     13       9.0964     -0.00000
     14       9.0964     -0.00000
     15       9.6876     -0.00000
     16       9.6876     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.1191      2.00000
      2      -4.4701      2.00000
      3      -0.2151      2.00000
      4       0.4674      2.00000
      5       3.4449      2.00000
      6       3.5408      2.00000
      7       3.8920      2.00000
      8       4.0691      2.00000
      9       4.4348      2.00000
     10       5.6898      2.00000
     11       7.7496     -0.00000
     12       8.6178     -0.00000
     13       9.2404     -0.00000
     14       9.8822     -0.00000
     15      10.1961     -0.00000
     16      10.6828     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0007      2.00000
      2      -4.3515      2.00000
      3      -0.5556      2.00000
      4       0.1219      2.00000
      5       3.5578      2.00000
      6       3.6363      2.00000
      7       3.9791      2.00000
      8       4.2112      2.00000
      9       4.5258      2.00000
     10       5.8053      2.00000
     11       7.5371     -0.00000
     12       8.9081     -0.00000
     13       9.4592     -0.00000
     14       9.5549     -0.00000
     15       9.7675     -0.00000
     16      10.0645     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6487      2.00000
      2      -3.9985      2.00000
      3      -1.3816      2.00000
      4      -0.7136      2.00000
      5       3.8764      2.00000
      6       3.9676      2.00000
      7       4.2929      2.00000
      8       4.5774      2.00000
      9       4.8196      2.00000
     10       6.1329      2.00453
     11       6.9636     -0.02810
     12       8.2489     -0.00000
     13       8.4447     -0.00000
     14       8.8074     -0.00000
     15       9.0577     -0.00000
     16       9.1321     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0729      2.00000
      2      -3.4210      2.00000
      3      -2.3647      2.00000
      4      -1.7045      2.00000
      5       4.3664      2.00000
      6       4.5020      2.00000
      7       4.8084      2.00000
      8       5.0858      2.00000
      9       5.2547      2.00000
     10       6.1731      2.00983
     11       6.6716      0.44594
     12       7.1750     -0.00038
     13       7.3444     -0.00000
     14       7.7417     -0.00000
     15       7.9876     -0.00000
     16       8.2753     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2961      2.00000
      2      -3.2961      2.00000
      3      -2.6403      2.00000
      4      -2.6403      2.00000
      5       4.8189      2.00000
      6       4.8189      2.00000
      7       5.2837      2.00000
      8       5.2837      2.00000
      9       5.6095      2.00000
     10       5.6095      2.00000
     11       6.6885      0.33605
     12       6.6885      0.33605
     13       7.2121     -0.00014
     14       7.2121     -0.00014
     15       7.5366     -0.00000
     16       7.5366     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0200      2.00000
      2      -4.3970      2.00000
      3      -0.6352      2.00000
      4       0.1454      2.00000
      5       3.5893      2.00000
      6       3.8956      2.00000
      7       4.0118      2.00000
      8       4.4023      2.00000
      9       4.5280      2.00000
     10       5.7212      2.00000
     11       7.4059     -0.00000
     12       8.6861     -0.00000
     13       9.2980     -0.00000
     14       9.5468     -0.00000
     15       9.7632     -0.00000
     16      10.2248     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9026      2.00000
      2      -4.2791      2.00000
      3      -0.8478      2.00000
      4      -0.0979      2.00000
      5       3.2406      2.00000
      6       3.6441      2.00000
      7       3.9222      2.00000
      8       4.7852      2.00000
      9       5.1920      2.00000
     10       5.8346      2.00000
     11       7.2691     -0.00002
     12       8.1116     -0.00000
     13       8.9064     -0.00000
     14       9.4462     -0.00000
     15       9.8153     -0.00000
     16      10.2191     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5542      2.00000
      2      -3.9285      2.00000
      3      -1.4746      2.00000
      4      -0.7804      2.00000
      5       3.0094      2.00000
      6       3.6728      2.00000
      7       4.0859      2.00000
      8       5.3597      2.00000
      9       5.6995      2.00000
     10       6.1681      2.00898
     11       6.8153     -0.06171
     12       7.0818     -0.00356
     13       7.8291     -0.00000
     14       8.9937     -0.00000
     15       9.9170     -0.00000
     16      10.2705     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9871      2.00000
      2      -3.3569      2.00000
      3      -2.3463      2.00000
      4      -1.6888      2.00000
      5       3.3101      2.00000
      6       4.0460      2.00000
      7       4.5118      2.00000
      8       5.0053      2.00000
      9       5.6018      2.00000
     10       6.0628      2.00093
     11       6.7501      0.05227
     12       7.0175     -0.01225
     13       7.5548     -0.00000
     14       8.2753     -0.00000
     15       8.8976     -0.00000
     16       9.2665     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2302      2.00000
      2      -3.2302      2.00000
      3      -2.5903      2.00000
      4      -2.5903      2.00000
      5       3.9848      2.00000
      6       3.9848      2.00000
      7       4.7274      2.00000
      8       4.7274      2.00000
      9       5.3906      2.00000
     10       5.3906      2.00000
     11       7.3547     -0.00000
     12       7.3547     -0.00000
     13       7.9252     -0.00000
     14       7.9252     -0.00000
     15       8.2575     -0.00000
     16       8.2575     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7579      2.00000
      2      -4.1600      2.00000
      3      -1.4364      2.00000
      4      -0.6384      2.00000
      5       3.8930      2.00000
      6       4.3310      2.00000
      7       4.6487      2.00000
      8       4.8212      2.00000
      9       5.1301      2.00000
     10       5.9188      2.00002
     11       6.8054     -0.05396
     12       8.3037     -0.00000
     13       8.4593     -0.00000
     14       9.0404     -0.00000
     15       9.1788     -0.00000
     16       9.2676     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6435      2.00000
      2      -4.0445      2.00000
      3      -1.4958      2.00000
      4      -0.7159      2.00000
      5       3.2377      2.00000
      6       3.7035      2.00000
      7       4.0943      2.00000
      8       5.6758      2.00000
      9       5.9939      2.00015
     10       6.0923      2.00188
     11       6.7861     -0.03023
     12       7.0800     -0.00370
     13       7.8434     -0.00000
     14       9.1683     -0.00000
     15       9.7721     -0.00000
     16      10.3711     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3058      2.00000
      2      -3.7029      2.00000
      3      -1.7625      2.00000
      4      -1.0368      2.00000
      5       2.4605      2.00000
      6       3.0544      2.00000
      7       4.3097      2.00000
      8       5.0862      2.00000
      9       5.7551      2.00000
     10       6.3778      2.06695
     11       6.4612      1.92109
     12       7.4491     -0.00000
     13       8.0488     -0.00000
     14       8.8755     -0.00000
     15      10.8510     -0.00000
     16      11.2305     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7650      2.00000
      2      -3.1535      2.00000
      3      -2.3344      2.00000
      4      -1.6689      2.00000
      5       2.3711      2.00000
      6       3.0514      2.00000
      7       3.8102      2.00000
      8       4.5127      2.00000
      9       4.9782      2.00000
     10       6.0323      2.00043
     11       6.8958     -0.05785
     12       8.0483     -0.00000
     13       8.7325     -0.00000
     14       8.9785     -0.00000
     15      10.5182     -0.00000
     16      10.8232     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0704      2.00000
      2      -3.0704      2.00000
      3      -2.4407      2.00000
      4      -2.4407      2.00000
      5       2.8877      2.00000
      6       2.8877      2.00000
      7       3.6223      2.00000
      8       3.6223      2.00000
      9       5.4769      2.00000
     10       5.4769      2.00000
     11       7.5144     -0.00000
     12       7.5144     -0.00000
     13       9.6015     -0.00000
     14       9.6015     -0.00000
     15       9.9400     -0.00000
     16       9.9400     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3995      2.00000
      2      -3.8172      2.00000
      3      -2.1941      2.00000
      4      -1.4266      2.00000
      5       4.2657      2.00000
      6       4.7677      2.00000
      7       5.2396      2.00000
      8       5.4649      2.00000
      9       5.7613      2.00000
     10       6.1863      2.01240
     11       6.4593      1.92746
     12       7.4471     -0.00000
     13       7.4975     -0.00000
     14       8.1856     -0.00000
     15       8.2159     -0.00000
     16       8.6401     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2899      2.00000
      2      -3.7058      2.00000
      3      -2.1747      2.00000
      4      -1.4140      2.00000
      5       3.5443      2.00000
      6       3.9910      2.00000
      7       4.4516      2.00000
      8       5.5183      2.00000
      9       6.0812      2.00145
     10       6.1954      2.01445
     11       6.4722      1.88001
     12       7.1286     -0.00124
     13       7.7621     -0.00000
     14       8.6155     -0.00000
     15       9.1741     -0.00000
     16       9.8880     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9705      2.00000
      2      -3.3801      2.00000
      3      -2.1850      2.00000
      4      -1.4508      2.00000
      5       2.4034      2.00000
      6       2.9348      2.00000
      7       4.0943      2.00000
      8       4.6221      2.00000
      9       5.0033      2.00000
     10       6.0590      2.00085
     11       6.6959      0.29166
     12       8.2150     -0.00000
     13       9.0532     -0.00000
     14       9.2725     -0.00000
     15      10.7689     -0.00000
     16      11.3849     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4760      2.00000
      2      -2.8717      2.00000
      3      -2.4029      2.00000
      4      -1.7204      2.00000
      5       1.8925      2.00000
      6       2.4899      2.00000
      7       2.9350      2.00000
      8       3.6251      2.00000
      9       5.1668      2.00000
     10       5.9299      2.00002
     11       7.1341     -0.00109
     12       8.0970     -0.00000
     13      10.2581     -0.00000
     14      10.5477     -0.00000
     15      10.9178     -0.00000
     16      11.7075     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8936      2.00000
      2      -2.8936      2.00000
      3      -2.2608      2.00000
      4      -2.2608      2.00000
      5       2.1233      2.00000
      6       2.1233      2.00000
      7       2.7900      2.00000
      8       2.7900      2.00000
      9       5.5979      2.00000
     10       5.5979      2.00000
     11       7.6525     -0.00000
     12       7.6525     -0.00000
     13      10.8432     -0.00000
     14      10.8432     -0.00000
     15      11.3882     -0.00000
     16      11.3882     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.2022      2.00000
      2      -3.5819      2.00000
      3      -2.5205      2.00000
      4      -1.8427      2.00000
      5       4.4114      2.00000
      6       5.0090      2.00000
      7       5.5200      2.00000
      8       5.6876      2.00000
      9       6.2281      2.02397
     10       6.2814      2.04604
     11       6.8930     -0.05901
     12       7.0909     -0.00293
     13       7.0980     -0.00251
     14       7.3329     -0.00000
     15       7.6789     -0.00000
     16       8.1903     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0957      2.00000
      2      -3.4739      2.00000
      3      -2.4791      2.00000
      4      -1.8006      2.00000
      5       3.7641      2.00000
      6       4.2860      2.00000
      7       4.6014      2.00000
      8       5.1179      2.00000
      9       5.8040      2.00000
     10       5.9409      2.00003
     11       6.6894      0.33004
     12       7.6072     -0.00000
     13       8.1281     -0.00000
     14       8.3533     -0.00000
     15       8.7395     -0.00000
     16       9.2484     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7882      2.00000
      2      -3.1615      2.00000
      3      -2.4085      2.00000
      4      -1.7300      2.00000
      5       2.5078      2.00000
      6       3.0558      2.00000
      7       3.7282      2.00000
      8       4.2657      2.00000
      9       4.9381      2.00000
     10       5.9296      2.00002
     11       6.9596     -0.02961
     12       8.0537     -0.00000
     13       9.7313     -0.00000
     14      10.1901     -0.00000
     15      10.3469     -0.00000
     16      10.7937     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3251      2.00000
      2      -2.6888      2.00000
      3      -2.4744      2.00000
      4      -1.8038      2.00000
      5       1.8103      2.00000
      6       2.3590      2.00000
      7       2.5920      2.00000
      8       3.1649      2.00000
      9       5.2545      2.00000
     10       5.8780      2.00000
     11       7.3405     -0.00000
     12       8.0069     -0.00000
     13      10.8161     -0.00000
     14      11.3119     -0.00000
     15      11.4336     -0.00000
     16      11.6393     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8196      2.00000
      2      -2.8196      2.00000
      3      -2.1664      2.00000
      4      -2.1664      2.00000
      5       1.8683      2.00000
      6       1.8683      2.00000
      7       2.4481      2.00000
      8       2.4481      2.00000
      9       5.6324      2.00000
     10       5.6324      2.00000
     11       7.7403     -0.00000
     12       7.7403     -0.00000
     13      10.8761     -0.00000
     14      10.8761     -0.00000
     15      12.0443     -0.00000
     16      12.0443     -0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.4434      2.00000
      2      -3.7576      2.00000
      3      -2.1214      2.00000
      4      -1.5291      2.00000
      5       4.1294      2.00000
      6       4.7186      2.00000
      7       5.3011      2.00000
      8       5.3149      2.00000
      9       5.9372      2.00003
     10       6.4563      1.93753
     11       6.6631      0.50561
     12       7.5593     -0.00000
     13       7.5844     -0.00000
     14       8.0122     -0.00000
     15       8.0706     -0.00000
     16       8.3320     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3331      2.00000
      2      -3.6472      2.00000
      3      -2.1074      2.00000
      4      -1.5089      2.00000
      5       3.4824      2.00000
      6       4.1125      2.00000
      7       4.2594      2.00000
      8       5.5482      2.00000
      9       6.1246      2.00381
     10       6.3426      2.06955
     11       6.6223      0.82583
     12       7.1427     -0.00088
     13       7.8016     -0.00000
     14       8.3119     -0.00000
     15       9.3281     -0.00000
     16       9.6910     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0110      2.00000
      2      -3.3251      2.00000
      3      -2.1373      2.00000
      4      -1.5182      2.00000
      5       2.3839      2.00000
      6       2.9665      2.00000
      7       4.2070      2.00000
      8       4.4118      2.00000
      9       4.9063      2.00000
     10       6.2394      2.02802
     11       6.8728     -0.06649
     12       8.1049     -0.00000
     13       8.7676     -0.00000
     14       9.5284     -0.00000
     15      10.8869     -0.00000
     16      11.0179     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5097      2.00000
      2      -2.8258      2.00000
      3      -2.3900      2.00000
      4      -1.7387      2.00000
      5       1.9234      2.00000
      6       2.4507      2.00000
      7       3.0232      2.00000
      8       3.4963      2.00000
      9       5.0553      2.00000
     10       5.9938      2.00015
     11       7.2783     -0.00002
     12       8.0382     -0.00000
     13      10.0594     -0.00000
     14      10.8244     -0.00000
     15      11.0940     -0.00000
     16      11.6456     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9116      2.00000
      2      -2.9116      2.00000
      3      -2.2362      2.00000
      4      -2.2362      2.00000
      5       2.1923      2.00000
      6       2.1923      2.00000
      7       2.6944      2.00000
      8       2.6944      2.00000
      9       5.5519      2.00000
     10       5.5519      2.00000
     11       7.7181     -0.00000
     12       7.7181     -0.00000
     13      11.0692     -0.00000
     14      11.0692     -0.00000
     15      11.2495     -0.00000
     16      11.2495     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7973      2.00000
      2      -4.1067      2.00000
      3      -1.3397      2.00000
      4      -0.7747      2.00000
      5       3.7902      2.00000
      6       4.2878      2.00000
      7       4.5206      2.00000
      8       4.8753      2.00000
      9       5.2363      2.00000
     10       6.1252      2.00386
     11       7.1366     -0.00102
     12       8.3878     -0.00000
     13       8.5831     -0.00000
     14       8.8358     -0.00000
     15       8.9212     -0.00000
     16       9.0149     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6823      2.00000
      2      -3.9919      2.00000
      3      -1.4121      2.00000
      4      -0.8337      2.00000
      5       3.2014      2.00000
      6       3.7949      2.00000
      7       3.9235      2.00000
      8       5.5160      2.00000
      9       6.1723      2.00969
     10       6.2599      2.03635
     11       7.0739     -0.00420
     12       7.2113     -0.00014
     13       7.6736     -0.00000
     14       8.8150     -0.00000
     15       9.8560     -0.00000
     16      10.2319     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3427      2.00000
      2      -3.6528      2.00000
      3      -1.7176      2.00000
      4      -1.0999      2.00000
      5       2.4940      2.00000
      6       3.0120      2.00000
      7       4.2107      2.00000
      8       5.1230      2.00000
      9       5.6319      2.00000
     10       6.5126      1.67665
     11       6.6416      0.66871
     12       7.4057     -0.00000
     13       8.1553     -0.00000
     14       8.6939     -0.00000
     15      10.8155     -0.00000
     16      11.1824     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7973      2.00000
      2      -3.1098      2.00000
      3      -2.3319      2.00000
      4      -1.6726      2.00000
      5       2.4621      2.00000
      6       2.9261      2.00000
      7       3.9533      2.00000
      8       4.3020      2.00000
      9       4.8875      2.00000
     10       6.0716      2.00115
     11       7.0298     -0.00988
     12       8.0368     -0.00000
     13       8.5150     -0.00000
     14       9.2550     -0.00000
     15      10.3686     -0.00000
     16      11.1729     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0921      2.00000
      2      -3.0921      2.00000
      3      -2.4112      2.00000
      4      -2.4112      2.00000
      5       3.0081      2.00000
      6       3.0081      2.00000
      7       3.4525      2.00000
      8       3.4525      2.00000
      9       5.4257      2.00000
     10       5.4257      2.00000
     11       7.5960     -0.00000
     12       7.5960     -0.00000
     13       9.3949     -0.00000
     14       9.3949     -0.00000
     15      10.2463     -0.00000
     16      10.2463     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -5.0412      2.00000
      2      -4.3682      2.00000
      3      -0.5551      2.00000
      4       0.0307      2.00000
      5       3.5625      2.00000
      6       3.8070      2.00000
      7       3.9887      2.00000
      8       4.4616      2.00000
      9       4.5569      2.00000
     10       5.8313      2.00000
     11       7.6437     -0.00000
     12       8.6801     -0.00000
     13       9.2206     -0.00000
     14       9.5352     -0.00000
     15       9.6671     -0.00000
     16      10.0665     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9236      2.00000
      2      -4.2506      2.00000
      3      -0.7885      2.00000
      4      -0.1822      2.00000
      5       3.2522      2.00000
      6       3.6634      2.00000
      7       3.8318      2.00000
      8       4.6360      2.00000
      9       5.3339      2.00000
     10       5.9501      2.00004
     11       7.4690     -0.00000
     12       8.2473     -0.00000
     13       8.6686     -0.00000
     14       9.3193     -0.00000
     15       9.7297     -0.00000
     16      10.2313     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5743      2.00000
      2      -3.9012      2.00000
      3      -1.4534      2.00000
      4      -0.8102      2.00000
      5       3.1028      2.00000
      6       3.5366      2.00000
      7       4.0550      2.00000
      8       5.1848      2.00000
      9       5.8234      2.00000
     10       6.2905      2.05025
     11       6.9551     -0.03142
     12       7.1792     -0.00034
     13       7.6544     -0.00000
     14       8.9138     -0.00000
     15       9.7431     -0.00000
     16      10.5037     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.0051      2.00000
      2      -3.3324      2.00000
      3      -2.3490      2.00000
      4      -1.6852      2.00000
      5       3.4426      2.00000
      6       3.8480      2.00000
      7       4.5423      2.00000
      8       4.9979      2.00000
      9       5.4707      2.00000
     10       6.1041      2.00245
     11       6.7933     -0.04061
     12       6.9839     -0.02104
     13       7.6525     -0.00000
     14       8.2918     -0.00000
     15       8.6916     -0.00000
     16       9.5490     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.2436      2.00000
      2      -3.2436      2.00000
      3      -2.5720      2.00000
      4      -2.5720      2.00000
      5       4.1271      2.00000
      6       4.1271      2.00000
      7       4.5187      2.00000
      8       4.5187      2.00000
      9       5.3744      2.00000
     10       5.3744      2.00000
     11       7.3784     -0.00000
     12       7.3784     -0.00000
     13       7.7550     -0.00000
     14       7.7550     -0.00000
     15       8.5214     -0.00000
     16       8.5214     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.781 -67.326   0.031  -0.006  -0.000   0.050  -0.009  -0.000
-67.326 116.368  -0.051   0.009   0.000  -0.082   0.015   0.000
  0.031  -0.051   9.187   0.000   0.000  14.631   0.000   0.000
 -0.006   0.009   0.000   9.188  -0.000   0.000  14.633  -0.000
 -0.000   0.000   0.000  -0.000   9.188   0.000  -0.000  14.632
  0.050  -0.082  14.631   0.000   0.000  23.310   0.001   0.000
 -0.009   0.015   0.000  14.633  -0.000   0.001  23.312  -0.000
 -0.000   0.000   0.000  -0.000  14.632   0.000  -0.000  23.311
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
  0.000  -0.001  -0.001   0.004   0.000  -0.002   0.007   0.000
  0.001  -0.001  -0.002  -0.001   0.000  -0.004  -0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.001  -0.001  -0.004   0.000  -0.000  -0.008   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.008  -0.099   0.012   0.000   0.017  -0.001   0.000   0.000  -0.000  -0.006   0.000   0.002
  0.008   0.006   0.047  -0.008   0.000  -0.012   0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.099   0.047   2.686  -0.034   0.000  -0.676   0.011   0.000   0.000  -0.002  -0.049   0.000  -0.010
  0.012  -0.008  -0.034   2.456  -0.000   0.011  -0.600   0.000   0.000   0.036  -0.021   0.000  -0.002
  0.000   0.000  -0.000  -0.000   2.703  -0.000   0.000  -0.691   0.118   0.000  -0.000  -0.008   0.000
  0.017  -0.012  -0.676   0.011  -0.000   0.200  -0.004   0.000  -0.000   0.001   0.013  -0.000   0.002
 -0.001   0.002   0.011  -0.600   0.000  -0.004   0.174   0.000   0.000  -0.009   0.005   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.691   0.000   0.000   0.207  -0.030   0.000   0.000   0.002  -0.000
  0.000   0.000   0.000   0.000   0.118  -0.000   0.000  -0.030   0.019   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.002   0.036   0.000   0.001  -0.009   0.000   0.000   0.005   0.002   0.000  -0.000
 -0.006   0.000  -0.049  -0.021  -0.000   0.013   0.005   0.000  -0.000   0.002   0.021   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.002  -0.001   0.000   0.000   0.005   0.000
  0.002  -0.000  -0.010  -0.002   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0111
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0343: real time    0.0343
    STRESS:  cpu time    0.1105: real time    0.1106
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.59209    -7.59209    -7.59209
  Ewald    -206.85922  -219.95637  -216.55856     0.00000    -1.65592    -0.00000
  Hartree    10.77009     5.20161    10.03660    -0.00000     0.00195    -0.00000
  E(xc)     -80.07222   -80.02617   -79.76015     0.00000    -0.00852     0.00000
  Local    -112.00235   -94.40732  -103.29090     0.00000     1.30170    -0.00000
  n-local   331.91531   331.76548   329.59110    -0.17047    -0.04392    -1.02783
  augment   -68.58632   -68.65409   -68.47483    -0.00000    -0.06691     0.00000
  Kinetic   132.58720   133.44523   136.12517     0.78401     0.62440     0.05809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16039    -0.22373     0.07633     0.00000     0.15278     0.00000
  in kB       2.04592    -2.85379     0.97369     0.00000     1.94879     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      125.60
      direct lattice vectors                 reciprocal lattice vectors
     4.302625181  0.000000000  0.000000000     0.232416248  0.000000000  0.000000000
     0.000000000  4.587990872 -0.548243782     0.000000000  0.215769744 -0.018331965
     0.000000000  0.535154425  6.298841017     0.000000000  0.018780347  0.157163772

  length of vectors
     4.302625181  4.620631070  6.321533707     0.232416248  0.216547092  0.158281877


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E-13 0.104E+02 -.476E+01   0.599E-14 -.146E+02 0.545E+01   -.139E-16 0.409E+01 -.592E+00   0.106E-14 0.453E-03 -.134E-05
   -.178E-13 -.976E+01 -.394E+01   -.671E-14 0.131E+02 0.434E+01   0.000E+00 -.322E+01 -.355E+00   -.164E-14 -.417E-03 0.107E-03
   -.354E-13 0.976E+01 0.394E+01   -.803E-15 -.131E+02 -.434E+01   0.000E+00 0.322E+01 0.355E+00   0.128E-14 0.417E-03 -.107E-03
   -.155E-13 -.104E+02 0.476E+01   0.213E-14 0.146E+02 -.545E+01   0.139E-16 -.409E+01 0.592E+00   -.134E-14 -.453E-03 0.134E-05
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.155E-05 0.169E-04   0.598E-15 -.178E-14 -.888E-15   0.000E+00 0.000E+00 -.111E-15   -.641E-15 0.229E-09 0.225E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22697      3.83062      4.22547         0.000000     -0.118071      0.097965
      1.07566      1.22643      4.64865         0.000000      0.108489      0.046932
      3.22697      3.89672      1.10195         0.000000     -0.108489     -0.046932
      1.07566      1.29252      1.52512         0.000000      0.118071     -0.097965
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.27359173 eV

  energy  without entropy=      -16.27372160  energy(sigma->0) =      -16.27363502
 
 d Force = 0.3192863E-02[ 0.315E-02, 0.323E-02]  d Energy = 0.4846457E-02-0.165E-02
 d Force = 0.2707781E+00[ 0.269E+00, 0.273E+00]  d Ewald  = 0.5923897E+00-0.322E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004846  1 .order   -0.004844   -0.005080   -0.004608
  (g-gl).g = 0.417E-02      g.g   = 0.568E-02  gl.gl    = 0.101E-01
 g(Force)  = 0.399E-02   g(Stress)= 0.170E-02 ortho     = 0.315E-03
 gamma     =   0.41197
 trial     =   0.87417
 opt step  =   3.49668  (harmonic =   9.40118) maximal distance =0.04166361
 next E    =   -16.296064   (d E  =  -0.02732)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.5175: real time    4.5753


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0083: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8731: real time    0.8779
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8931: real time    0.9005

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.7199089E-02  (-0.1767056E+00)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1890062 magnetization 

 Broyden mixing:
  rms(total) = 0.40824E-01    rms(broyden)= 0.40820E-01
  rms(prec ) = 0.69035E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.63130153
  Ewald energy   TEWEN  =      -645.23551716
  -Hartree energ DENC   =       -25.49772505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.77882432
  PAW double counting   =      1138.35580440     -922.73101329
  entropy T*S    EENTRO =        -0.00086274
  eigenvalues    EBANDS =        30.43586600
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28079012 eV

  energy without entropy =      -16.27992739  energy(sigma->0) =      -16.28050254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9756: real time    0.9768
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9894: real time    0.9994

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.4188805E-02  (-0.5605006E-02)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1909453 magnetization 

 Broyden mixing:
  rms(total) = 0.24919E-01    rms(broyden)= 0.24919E-01
  rms(prec ) = 0.43670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4782
  1.4782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.63130153
  Ewald energy   TEWEN  =      -645.23551716
  -Hartree energ DENC   =       -25.35316165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76899731
  PAW double counting   =      1136.36620219     -920.73689983
  entropy T*S    EENTRO =        -0.00082781
  eigenvalues    EBANDS =        30.27274061
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28497893 eV

  energy without entropy =      -16.28415112  energy(sigma->0) =      -16.28470299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9434: real time    0.9443
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9572: real time    0.9667

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.6191543E-03  (-0.1811868E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1942336 magnetization 

 Broyden mixing:
  rms(total) = 0.72315E-02    rms(broyden)= 0.72315E-02
  rms(prec ) = 0.11928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7417
  1.0208  2.4626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.63130153
  Ewald energy   TEWEN  =      -645.23551716
  -Hartree energ DENC   =       -25.20640574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75484897
  PAW double counting   =      1138.19294215     -922.56062098
  entropy T*S    EENTRO =        -0.00079928
  eigenvalues    EBANDS =        30.10940818
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28435977 eV

  energy without entropy =      -16.28356049  energy(sigma->0) =      -16.28409335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9958: real time    0.9966
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0098: real time    1.0201

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1776032E-04  (-0.2042226E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1951424 magnetization 

 Broyden mixing:
  rms(total) = 0.28459E-02    rms(broyden)= 0.28458E-02
  rms(prec ) = 0.34047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9487
  1.0196  2.5888  2.2377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.63130153
  Ewald energy   TEWEN  =      -645.23551716
  -Hartree energ DENC   =       -25.16997787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75021412
  PAW double counting   =      1137.19880055     -921.56784535
  entropy T*S    EENTRO =        -0.00079232
  eigenvalues    EBANDS =        30.06968671
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28437753 eV

  energy without entropy =      -16.28358522  energy(sigma->0) =      -16.28411343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7765: real time    0.7778
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7811: real time    0.7911

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.3853067E-05  (-0.1713970E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1951424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.63130153
  Ewald energy   TEWEN  =      -645.23551716
  -Hartree energ DENC   =       -25.17733788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.75044028
  PAW double counting   =      1134.43404372     -918.80567146
  entropy T*S    EENTRO =        -0.00079429
  eigenvalues    EBANDS =        30.07985394
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28438139 eV

  energy without entropy =      -16.28358710  energy(sigma->0) =      -16.28411662


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2598       2 -86.3323       3 -86.3323       4 -86.2598
 
 
 
 E-fermi :   6.6463     XC(G=0):  -9.3993     alpha+bet :-11.4595


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5869      2.00000
      2      -3.3888      2.00000
      3      -0.7014      2.00000
      4       1.2483      2.00000
      5       1.7367      2.00000
      6       3.1945      2.00000
      7       3.4834      2.00000
      8       4.7865      2.00000
      9       5.2405      2.00000
     10       5.2450      2.00000
     11       8.3242     -0.00000
     12       9.5473     -0.00000
     13       9.7954     -0.00000
     14      10.3537     -0.00000
     15      10.7456     -0.00000
     16      10.7519     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4688      2.00000
      2      -3.2693      2.00000
      3      -1.0395      2.00000
      4       1.2511      2.00000
      5       1.4804      2.00000
      6       3.2805      2.00000
      7       3.5484      2.00000
      8       4.9470      2.00000
      9       5.0490      2.00000
     10       5.4170      2.00000
     11       8.6182     -0.00000
     12       9.0813     -0.00000
     13       9.6498     -0.00000
     14      10.1431     -0.00000
     15      10.5119     -0.00000
     16      10.9873     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1174      2.00000
      2      -2.9133      2.00000
      3      -1.8607      2.00000
      4       0.4469      2.00000
      5       1.7310      2.00000
      6       3.6243      2.00000
      7       3.8126      2.00000
      8       4.5030      2.00000
      9       5.3712      2.00000
     10       5.8198      2.00000
     11       7.8333     -0.00000
     12       7.9545     -0.00000
     13       9.8629     -0.00000
     14       9.9094     -0.00000
     15       9.9779     -0.00000
     16      10.9814     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      2.00000
      2      -2.8397      2.00000
      3      -2.3292      2.00000
      4      -0.5788      2.00000
      5       2.2599      2.00000
      6       3.7421      2.00000
      7       4.2031      2.00000
      8       4.2976      2.00000
      9       5.9245      2.00000
     10       6.1907      2.00589
     11       6.8125      0.00469
     12       6.8349     -0.03630
     13       8.7611     -0.00000
     14       8.8766     -0.00000
     15      10.4116     -0.00000
     16      11.2039     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7676      2.00000
      2      -3.7676      2.00000
      3      -1.5367      2.00000
      4      -1.5367      2.00000
      5       2.9557      2.00000
      6       2.9557      2.00000
      7       4.6684      2.00000
      8       4.6684      2.00000
      9       5.8923      2.00000
     10       5.8923      2.00000
     11       6.7201      0.41997
     12       6.7201      0.41997
     13       8.2431     -0.00000
     14       8.2431     -0.00000
     15      10.9369     -0.00000
     16      10.9369     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4956      2.00000
      2      -3.2991      2.00000
      3      -1.0868      2.00000
      4       1.2214      2.00000
      5       1.4478      2.00000
      6       3.4831      2.00000
      7       3.5952      2.00000
      8       5.0167      2.00000
      9       5.2737      2.00000
     10       5.3532      2.00000
     11       8.3881     -0.00000
     12       9.1829     -0.00000
     13       9.6248     -0.00000
     14      10.1574     -0.00000
     15      10.5967     -0.00000
     16      10.9347     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3784      2.00000
      2      -3.1803      2.00000
      3      -1.3070      2.00000
      4       1.0293      2.00000
      5       1.5059      2.00000
      6       2.8838      2.00000
      7       4.3122      2.00000
      8       4.6452      2.00000
      9       4.8674      2.00000
     10       6.1725      2.00408
     11       7.7391     -0.00000
     12       9.3136     -0.00000
     13       9.7080     -0.00000
     14       9.7401     -0.00000
     15      10.4326     -0.00000
     16      10.7428     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0303      2.00000
      2      -2.8268      2.00000
      3      -1.9457      2.00000
      4       0.3611      2.00000
      5       1.8137      2.00000
      6       2.6715      2.00000
      7       4.4107      2.00000
      8       4.4894      2.00000
      9       4.9493      2.00000
     10       6.3959      2.07070
     11       6.9761     -0.04160
     12       8.6547     -0.00000
     13       9.4002     -0.00000
     14       9.8931     -0.00000
     15      10.2443     -0.00000
     16      11.1590     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4637      2.00000
      2      -2.8227      2.00000
      3      -2.2494      2.00000
      4      -0.5578      2.00000
      5       2.3297      2.00000
      6       2.9803      2.00000
      7       3.7417      2.00000
      8       4.6036      2.00000
      9       4.8895      2.00000
     10       6.1863      2.00540
     11       6.7803      0.10179
     12       8.3354     -0.00000
     13       8.5522     -0.00000
     14      10.0830     -0.00000
     15      10.3963     -0.00000
     16      10.5447     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7070      2.00000
      2      -3.7070      2.00000
      3      -1.4735      2.00000
      4      -1.4735      2.00000
      5       2.9990      2.00000
      6       2.9990      2.00000
      7       3.6893      2.00000
      8       3.6893      2.00000
      9       5.6124      2.00000
     10       5.6124      2.00000
     11       7.2853     -0.00006
     12       7.2853     -0.00006
     13       9.3449     -0.00000
     14       9.3449     -0.00000
     15      10.5451     -0.00000
     16      10.5451     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2326      2.00000
      2      -3.0441      2.00000
      3      -1.8914      2.00000
      4       0.4307      2.00000
      5       1.6425      2.00000
      6       3.9168      2.00000
      7       4.1990      2.00000
      8       4.4546      2.00000
      9       5.6735      2.00000
     10       6.2151      2.00936
     11       7.9703     -0.00000
     12       8.0664     -0.00000
     13       9.8406     -0.00000
     14       9.9203     -0.00000
     15       9.9217     -0.00000
     16      10.7727     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1185      2.00000
      2      -2.9276      2.00000
      3      -1.9542      2.00000
      4       0.3656      2.00000
      5       1.7466      2.00000
      6       2.8355      2.00000
      7       4.3839      2.00000
      8       4.6553      2.00000
      9       5.3048      2.00000
     10       6.5582      1.67098
     11       7.2110     -0.00048
     12       8.6646     -0.00000
     13       9.4516     -0.00000
     14       9.8448     -0.00000
     15      10.3371     -0.00000
     16      11.0478     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7814      2.00000
      2      -2.5840      2.00000
      3      -2.2285      2.00000
      4       0.0732      2.00000
      5       2.0502      2.00000
      6       2.0907      2.00000
      7       3.9010      2.00000
      8       4.1536      2.00000
      9       4.7079      2.00000
     10       6.5526      1.70455
     11       7.0702     -0.01066
     12       8.9973     -0.00000
     13       9.4652     -0.00000
     14      10.2715     -0.00000
     15      10.4691     -0.00000
     16      11.9208     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2415      2.00000
      2      -2.8107      2.00000
      3      -2.0257      2.00000
      4      -0.5364      2.00000
      5       2.0069      2.00000
      6       2.5262      2.00000
      7       3.4774      2.00000
      8       3.7061      2.00000
      9       3.8865      2.00000
     10       5.4470      2.00000
     11       8.0172     -0.00000
     12       9.3207     -0.00000
     13      10.0180     -0.00000
     14      10.0666     -0.00000
     15      10.2780     -0.00000
     16      11.3010     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5474      2.00000
      2      -3.5474      2.00000
      3      -1.3071      2.00000
      4      -1.3071      2.00000
      5       2.5274      2.00000
      6       2.5274      2.00000
      7       3.1163      2.00000
      8       3.1163      2.00000
      9       4.4716      2.00000
     10       4.4716      2.00000
     11       9.0517     -0.00000
     12       9.0517     -0.00000
     13       9.6687     -0.00000
     14       9.6687     -0.00000
     15      11.0810     -0.00000
     16      11.0810     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.8546      2.00000
      2      -2.7976      2.00000
      3      -2.5683      2.00000
      4      -0.3910      2.00000
      5       2.0284      2.00000
      6       3.7863      2.00000
      7       4.3786      2.00000
      8       5.0573      2.00000
      9       6.1101      2.00099
     10       7.0085     -0.02802
     11       7.0625     -0.01219
     12       7.2281     -0.00031
     13       8.9318     -0.00000
     14       9.1655     -0.00000
     15      10.1211     -0.00000
     16      11.2339     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7457      2.00000
      2      -2.7365      2.00000
      3      -2.4969      2.00000
      4      -0.3662      2.00000
      5       2.1225      2.00000
      6       3.1408      2.00000
      7       3.7921      2.00000
      8       4.9574      2.00000
      9       5.2494      2.00000
     10       6.6314      1.12578
     11       7.1886     -0.00085
     12       8.6613     -0.00000
     13       8.8757     -0.00000
     14       9.9931     -0.00000
     15      10.5829     -0.00000
     16      10.8107     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.4285      2.00000
      2      -2.6910      2.00000
      3      -2.2210      2.00000
      4      -0.3686      2.00000
      5       2.0071      2.00000
      6       2.3923      2.00000
      7       3.6833      2.00000
      8       3.7647      2.00000
      9       3.9132      2.00000
     10       5.7211      2.00000
     11       8.3067     -0.00000
     12       9.3212     -0.00000
     13      10.2387     -0.00000
     14      10.3833     -0.00000
     15      10.4926     -0.00000
     16      11.2583     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9384      2.00000
      2      -2.8855      2.00000
      3      -1.7248      2.00000
      4      -0.5971      2.00000
      5       1.5044      2.00000
      6       2.5282      2.00000
      7       2.7984      2.00000
      8       3.3556      2.00000
      9       3.5933      2.00000
     10       4.4937      2.00000
     11       8.8847     -0.00000
     12       9.6220     -0.00000
     13       9.7117     -0.00000
     14      11.2811     -0.00000
     15      11.3291     -0.00000
     16      11.6908     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.3636      2.00000
      2      -3.3636      2.00000
      3      -1.1172      2.00000
      4      -1.1172      2.00000
      5       1.7288      2.00000
      6       1.7288      2.00000
      7       3.2394      2.00000
      8       3.2394      2.00000
      9       3.6345      2.00000
     10       3.6345      2.00000
     11       9.0127     -0.00000
     12       9.0127     -0.00000
     13      10.8006     -0.00000
     14      10.8006     -0.00000
     15      11.6584     -0.00000
     16      11.6584     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6112      2.00000
      2      -3.1182      2.00000
      3      -2.4115      2.00000
      4      -0.7853      2.00000
      5       2.2974      2.00000
      6       3.4125      2.00000
      7       4.6761      2.00000
      8       5.8005      2.00000
      9       6.2133      2.00906
     10       6.2884      2.02969
     11       6.6755      0.75571
     12       8.1199     -0.00000
     13       8.2842     -0.00000
     14       8.4571     -0.00000
     15      10.2716     -0.00000
     16      11.4786     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5064      2.00000
      2      -3.0660      2.00000
      3      -2.3090      2.00000
      4      -0.7339      2.00000
      5       2.3828      2.00000
      6       3.4212      2.00000
      7       3.4538      2.00000
      8       4.6680      2.00000
      9       5.3553      2.00000
     10       6.6980      0.57831
     11       7.3078     -0.00003
     12       8.1358     -0.00000
     13       9.4450     -0.00000
     14      10.0115     -0.00000
     15      10.1473     -0.00000
     16      11.1866     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2048      2.00000
      2      -2.9633      2.00000
      3      -2.0100      2.00000
      4      -0.6357      2.00000
      5       2.1361      2.00000
      6       2.6218      2.00000
      7       3.2350      2.00000
      8       3.5034      2.00000
      9       4.0368      2.00000
     10       5.2396      2.00000
     11       9.2931     -0.00000
     12       9.3771     -0.00000
     13       9.7979     -0.00000
     14      10.2176     -0.00000
     15      11.1198     -0.00000
     16      11.3786     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7552      2.00000
      2      -2.9803      2.00000
      3      -1.5493      2.00000
      4      -0.6770      2.00000
      5       1.4117      2.00000
      6       2.1165      2.00000
      7       2.9649      2.00000
      8       3.2712      2.00000
      9       3.4857      2.00000
     10       4.0604      2.00000
     11       8.8012     -0.00000
     12       9.3017     -0.00000
     13      11.0221     -0.00000
     14      11.1152     -0.00000
     15      11.3807     -0.00000
     16      11.9358     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2779      2.00000
      2      -3.2779      2.00000
      3      -1.0301      2.00000
      4      -1.0301      2.00000
      5       1.4409      2.00000
      6       1.4409      2.00000
      7       3.2952      2.00000
      8       3.2952      2.00000
      9       3.3208      2.00000
     10       3.3208      2.00000
     11       8.7726     -0.00000
     12       8.7726     -0.00000
     13      11.6912     -0.00000
     14      11.6912     -0.00000
     15      11.7342     -0.00000
     16      11.7342     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4526      2.00000
      2      -3.7433      2.00000
      3      -0.5639      2.00000
      4       1.2765      2.00000
      5       1.9710      2.00000
      6       3.2197      2.00000
      7       3.6081      2.00000
      8       4.5527      2.00000
      9       5.0077      2.00000
     10       6.0757      2.00042
     11       8.0573     -0.00000
     12       8.4299     -0.00000
     13       9.9169     -0.00000
     14      10.0443     -0.00000
     15      10.8303     -0.00000
     16      11.1336     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3345      2.00000
      2      -3.6243      2.00000
      3      -0.9026      2.00000
      4       0.9209      2.00000
      5       2.0735      2.00000
      6       3.3369      2.00000
      7       3.6747      2.00000
      8       4.7096      2.00000
      9       5.1119      2.00000
     10       5.9013      2.00000
     11       8.1640     -0.00000
     12       8.7330     -0.00000
     13       9.2178     -0.00000
     14      10.2080     -0.00000
     15      10.2877     -0.00000
     16      10.7535     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9830      2.00000
      2      -3.2697      2.00000
      3      -1.7248      2.00000
      4       0.0584      2.00000
      5       2.3986      2.00000
      6       3.7022      2.00000
      7       3.9431      2.00000
      8       5.1177      2.00000
      9       5.1337      2.00000
     10       5.6768      2.00000
     11       7.9354     -0.00000
     12       8.0811     -0.00000
     13       8.5213     -0.00000
     14       9.5952     -0.00000
     15       9.6238     -0.00000
     16      10.7565     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4082      2.00000
      2      -2.7075      2.00000
      3      -2.6856      2.00000
      4      -0.9537      2.00000
      5       2.9293      2.00000
      6       4.1819      2.00000
      7       4.4211      2.00000
      8       4.5665      2.00000
      9       5.7024      2.00000
     10       5.9956      2.00004
     11       6.8583     -0.06057
     12       6.9345     -0.06034
     13       8.4230     -0.00000
     14       8.5167     -0.00000
     15       9.0840     -0.00000
     16      10.4092     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6329      2.00000
      2      -3.6329      2.00000
      3      -1.9018      2.00000
      4      -1.9018      2.00000
      5       3.6176      2.00000
      6       3.6176      2.00000
      7       4.8074      2.00000
      8       4.8074      2.00000
      9       5.9256      2.00000
     10       5.9256      2.00000
     11       6.5536      1.69857
     12       6.5536      1.69857
     13       7.8874     -0.00000
     14       7.8874     -0.00000
     15       9.7239     -0.00000
     16       9.7239     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3611      2.00000
      2      -3.6537      2.00000
      3      -0.9509      2.00000
      4       0.8802      2.00000
      5       2.0455      2.00000
      6       3.5590      2.00000
      7       3.7204      2.00000
      8       4.9473      2.00000
      9       5.1191      2.00000
     10       5.8777      2.00000
     11       8.1305     -0.00000
     12       8.5085     -0.00000
     13       9.3061     -0.00000
     14      10.0231     -0.00000
     15      10.5859     -0.00000
     16      10.7151     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2439      2.00000
      2      -3.5354      2.00000
      3      -1.1712      2.00000
      4       0.6461      2.00000
      5       2.1553      2.00000
      6       2.9698      2.00000
      7       4.3385      2.00000
      8       4.4822      2.00000
      9       5.5255      2.00000
     10       6.0461      2.00019
     11       7.8507     -0.00000
     12       8.2643     -0.00000
     13       9.3873     -0.00000
     14       9.5008     -0.00000
     15      10.6748     -0.00000
     16      10.9216     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8957      2.00000
      2      -3.1836      2.00000
      3      -1.8101      2.00000
      4      -0.0248      2.00000
      5       2.4771      2.00000
      6       2.7693      2.00000
      7       4.2190      2.00000
      8       5.0216      2.00000
      9       5.1943      2.00000
     10       6.3839      2.06885
     11       6.8754     -0.06877
     12       8.2865     -0.00000
     13       8.6377     -0.00000
     14       9.5281     -0.00000
     15      10.3907     -0.00000
     16      11.0565     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3290      2.00000
      2      -2.6877      2.00000
      3      -2.6093      2.00000
      4      -0.9334      2.00000
      5       2.9815      2.00000
      6       3.0947      2.00000
      7       4.3767      2.00000
      8       4.6866      2.00000
      9       4.7502      2.00000
     10       6.1067      2.00091
     11       6.7115      0.47936
     12       8.2154     -0.00000
     13       8.4485     -0.00000
     14       9.1170     -0.00000
     15       9.9741     -0.00000
     16      10.3317     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5721      2.00000
      2      -3.5721      2.00000
      3      -1.8396      2.00000
      4      -1.8396      2.00000
      5       3.5749      2.00000
      6       3.5749      2.00000
      7       3.9164      2.00000
      8       3.9164      2.00000
      9       5.3478      2.00000
     10       5.3478      2.00000
     11       7.3990     -0.00000
     12       7.3990     -0.00000
     13       9.0008     -0.00000
     14       9.0008     -0.00000
     15       9.7408     -0.00000
     16       9.7408     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0980      2.00000
      2      -3.3962      2.00000
      3      -1.7587      2.00000
      4       0.0376      2.00000
      5       2.3064      2.00000
      6       4.0423      2.00000
      7       4.2955      2.00000
      8       5.1192      2.00000
      9       5.4387      2.00000
     10       6.0064      2.00006
     11       8.0479     -0.00000
     12       8.1908     -0.00000
     13       8.4322     -0.00000
     14       9.6670     -0.00000
     15       9.7075     -0.00000
     16      10.7811     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9838      2.00000
      2      -3.2804      2.00000
      3      -1.8213      2.00000
      4      -0.0260      2.00000
      5       2.4089      2.00000
      6       2.9433      2.00000
      7       4.3838      2.00000
      8       5.0902      2.00000
      9       5.4523      2.00000
     10       6.6518      0.95347
     11       7.0052     -0.02926
     12       8.2606     -0.00000
     13       8.6029     -0.00000
     14       9.5676     -0.00000
     15      10.5233     -0.00000
     16      10.9623     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6467      2.00000
      2      -2.9379      2.00000
      3      -2.0962      2.00000
      4      -0.3116      2.00000
      5       2.1811      2.00000
      6       2.7186      2.00000
      7       3.6418      2.00000
      8       4.7831      2.00000
      9       4.9400      2.00000
     10       6.3308      2.04822
     11       7.1297     -0.00333
     12       8.6622     -0.00000
     13       8.8374     -0.00000
     14       9.9758     -0.00000
     15      10.5752     -0.00000
     16      11.2840     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1066      2.00000
      2      -2.6753      2.00000
      3      -2.3869      2.00000
      4      -0.9135      2.00000
      5       2.1039      2.00000
      6       3.1579      2.00000
      7       3.5935      2.00000
      8       3.6529      2.00000
      9       4.4484      2.00000
     10       5.1655      2.00000
     11       8.1313     -0.00000
     12       9.2031     -0.00000
     13       9.7163     -0.00000
     14       9.7978     -0.00000
     15      10.1931     -0.00000
     16      10.8218     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4124      2.00000
      2      -3.4124      2.00000
      3      -1.6754      2.00000
      4      -1.6754      2.00000
      5       2.6240      2.00000
      6       2.6240      2.00000
      7       3.7964      2.00000
      8       3.7964      2.00000
      9       4.2282      2.00000
     10       4.2282      2.00000
     11       9.1498     -0.00000
     12       9.1498     -0.00000
     13       9.6718     -0.00000
     14       9.6718     -0.00000
     15      10.5427     -0.00000
     16      10.5427     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7202      2.00000
      2      -3.0434      2.00000
      3      -2.5400      2.00000
      4      -0.7788      2.00000
      5       2.6925      2.00000
      6       4.4650      2.00000
      7       4.5039      2.00000
      8       5.1991      2.00000
      9       5.8838      2.00000
     10       6.8721     -0.06771
     11       7.1571     -0.00181
     12       7.1799     -0.00106
     13       8.6045     -0.00000
     14       8.6680     -0.00000
     15       9.0359     -0.00000
     16      10.5375     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6113      2.00000
      2      -2.9334      2.00000
      3      -2.5181      2.00000
      4      -0.7551      2.00000
      5       2.7786      2.00000
      6       3.2651      2.00000
      7       4.4643      2.00000
      8       4.7622      2.00000
      9       5.3475      2.00000
     10       6.6999      0.56363
     11       6.9579     -0.05002
     12       8.3527     -0.00000
     13       8.8316     -0.00000
     14       9.0121     -0.00000
     15      10.3606     -0.00000
     16      10.5153     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2940      2.00000
      2      -2.6344      2.00000
      3      -2.4978      2.00000
      4      -0.7572      2.00000
      5       2.1094      2.00000
      6       3.0432      2.00000
      7       3.5809      2.00000
      8       3.8772      2.00000
      9       4.5128      2.00000
     10       5.4322      2.00000
     11       8.4153     -0.00000
     12       9.0253     -0.00000
     13       9.8737     -0.00000
     14      10.0688     -0.00000
     15      10.5827     -0.00000
     16      10.8540     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8035      2.00000
      2      -2.7501      2.00000
      3      -2.0851      2.00000
      4      -0.9778      2.00000
      5       1.6014      2.00000
      6       2.6186      2.00000
      7       3.0824      2.00000
      8       3.4911      2.00000
      9       4.2276      2.00000
     10       4.3317      2.00000
     11       9.1450     -0.00000
     12       9.6243     -0.00000
     13       9.8222     -0.00000
     14      10.3950     -0.00000
     15      10.9089     -0.00000
     16      11.4406     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2285      2.00000
      2      -3.2285      2.00000
      3      -1.4865      2.00000
      4      -1.4865      2.00000
      5       1.8275      2.00000
      6       1.8275      2.00000
      7       3.3297      2.00000
      8       3.3297      2.00000
      9       3.9852      2.00000
     10       3.9852      2.00000
     11       9.3434     -0.00000
     12       9.3434     -0.00000
     13      10.4256     -0.00000
     14      10.4256     -0.00000
     15      10.9867     -0.00000
     16      10.9867     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.4778      2.00000
      2      -3.0156      2.00000
      3      -2.7269      2.00000
      4      -1.1746      2.00000
      5       2.9573      2.00000
      6       4.1093      2.00000
      7       4.7995      2.00000
      8       5.9371      2.00001
      9       6.1368      2.00187
     10       6.3370      2.05109
     11       6.7235      0.39758
     12       7.7000     -0.00000
     13       7.9613     -0.00000
     14       8.1868     -0.00000
     15       9.0734     -0.00000
     16      10.2811     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3729      2.00000
      2      -2.9521      2.00000
      3      -2.6364      2.00000
      4      -1.1248      2.00000
      5       3.0237      2.00000
      6       3.5793      2.00000
      7       4.1262      2.00000
      8       4.7728      2.00000
      9       5.1345      2.00000
     10       6.4062      2.07072
     11       7.4276     -0.00000
     12       8.2243     -0.00000
     13       8.9216     -0.00000
     14       9.3012     -0.00000
     15       9.7578     -0.00000
     16      10.3091     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.0710      2.00000
      2      -2.8319      2.00000
      3      -2.3573      2.00000
      4      -1.0291      2.00000
      5       2.2388      2.00000
      6       3.2681      2.00000
      7       3.3607      2.00000
      8       3.7567      2.00000
      9       4.2649      2.00000
     10       4.9555      2.00000
     11       9.1217     -0.00000
     12       9.3857     -0.00000
     13       9.9444     -0.00000
     14      10.1500     -0.00000
     15      10.4331     -0.00000
     16      11.0877     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6210      2.00000
      2      -2.8444      2.00000
      3      -1.9060      2.00000
      4      -1.0642      2.00000
      5       1.5144      2.00000
      6       2.2147      2.00000
      7       2.9976      2.00000
      8       3.5558      2.00000
      9       3.8850      2.00000
     10       4.2271      2.00000
     11       9.0862     -0.00000
     12       9.6254     -0.00000
     13      10.2179     -0.00000
     14      10.7016     -0.00000
     15      11.2371     -0.00000
     16      11.2745     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1428      2.00000
      2      -3.1428      2.00000
      3      -1.3987      2.00000
      4      -1.3987      2.00000
      5       1.5382      2.00000
      6       1.5382      2.00000
      7       3.0261      2.00000
      8       3.0261      2.00000
      9       4.0344      2.00000
     10       4.0344      2.00000
     11       9.1633     -0.00000
     12       9.1633     -0.00000
     13      10.4679     -0.00000
     14      10.4679     -0.00000
     15      11.8566     -0.00000
     16      11.8566     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.7213      2.00000
      2      -3.0381      2.00000
      3      -2.5423      2.00000
      4      -0.7827      2.00000
      5       2.6990      2.00000
      6       4.4340      2.00000
      7       4.5018      2.00000
      8       5.2328      2.00000
      9       5.8895      2.00000
     10       6.8733     -0.06814
     11       7.1518     -0.00205
     12       7.1793     -0.00107
     13       8.6290     -0.00000
     14       8.6616     -0.00000
     15       9.0020     -0.00000
     16      10.5542     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6124      2.00000
      2      -2.9279      2.00000
      3      -2.5206      2.00000
      4      -0.7589      2.00000
      5       2.7824      2.00000
      6       3.2624      2.00000
      7       4.4733      2.00000
      8       4.7507      2.00000
      9       5.3507      2.00000
     10       6.6933      0.61359
     11       6.9638     -0.04727
     12       8.3710     -0.00000
     13       8.8075     -0.00000
     14       9.0306     -0.00000
     15      10.3477     -0.00000
     16      10.4916     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2949      2.00000
      2      -2.6268      2.00000
      3      -2.5025      2.00000
      4      -0.7605      2.00000
      5       2.1039      2.00000
      6       3.0731      2.00000
      7       3.5705      2.00000
      8       3.8592      2.00000
      9       4.5143      2.00000
     10       5.4333      2.00000
     11       8.4092     -0.00000
     12       9.0500     -0.00000
     13       9.8430     -0.00000
     14      10.0775     -0.00000
     15      10.5725     -0.00000
     16      10.8852     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8043      2.00000
      2      -2.7495      2.00000
      3      -2.0834      2.00000
      4      -0.9799      2.00000
      5       1.6029      2.00000
      6       2.6333      2.00000
      7       3.0797      2.00000
      8       3.4682      2.00000
      9       4.2071      2.00000
     10       4.3595      2.00000
     11       9.1497     -0.00000
     12       9.5875     -0.00000
     13       9.8113     -0.00000
     14      10.4963     -0.00000
     15      10.9120     -0.00000
     16      11.4115     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2287      2.00000
      2      -3.2287      2.00000
      3      -1.4861      2.00000
      4      -1.4861      2.00000
      5       1.8326      2.00000
      6       1.8326      2.00000
      7       3.3143      2.00000
      8       3.3143      2.00000
      9       3.9941      2.00000
     10       3.9941      2.00000
     11       9.3299     -0.00000
     12       9.3299     -0.00000
     13      10.4774     -0.00000
     14      10.4774     -0.00000
     15      10.9603     -0.00000
     16      10.9603     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0989      2.00000
      2      -3.3936      2.00000
      3      -1.7583      2.00000
      4       0.0307      2.00000
      5       2.3173      2.00000
      6       4.0406      2.00000
      7       4.2565      2.00000
      8       5.1654      2.00000
      9       5.4426      2.00000
     10       6.0001      2.00005
     11       8.0343     -0.00000
     12       8.1919     -0.00000
     13       8.4626     -0.00000
     14       9.6445     -0.00000
     15       9.6566     -0.00000
     16      10.8440     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9847      2.00000
      2      -3.2778      2.00000
      3      -1.8208      2.00000
      4      -0.0323      2.00000
      5       2.4170      2.00000
      6       2.9408      2.00000
      7       4.3904      2.00000
      8       5.0425      2.00000
      9       5.4942      2.00000
     10       6.6553      0.92327
     11       7.0053     -0.02925
     12       8.2781     -0.00000
     13       8.5833     -0.00000
     14       9.5724     -0.00000
     15      10.4525     -0.00000
     16      11.0065     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6475      2.00000
      2      -2.9354      2.00000
      3      -2.0958      2.00000
      4      -0.3161      2.00000
      5       2.1784      2.00000
      6       2.7333      2.00000
      7       3.6387      2.00000
      8       4.7407      2.00000
      9       4.9723      2.00000
     10       6.3251      2.04558
     11       7.1348     -0.00298
     12       8.6956     -0.00000
     13       8.8170     -0.00000
     14       9.9488     -0.00000
     15      10.5858     -0.00000
     16      11.3084     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.1073      2.00000
      2      -2.6750      2.00000
      3      -2.3852      2.00000
      4      -0.9152      2.00000
      5       2.1084      2.00000
      6       3.1841      2.00000
      7       3.5783      2.00000
      8       3.6277      2.00000
      9       4.4494      2.00000
     10       5.1688      2.00000
     11       8.1294     -0.00000
     12       9.2103     -0.00000
     13       9.7240     -0.00000
     14       9.7722     -0.00000
     15      10.1968     -0.00000
     16      10.9132     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.4127      2.00000
      2      -3.4127      2.00000
      3      -1.6748      2.00000
      4      -1.6748      2.00000
      5       2.6349      2.00000
      6       2.6349      2.00000
      7       3.7623      2.00000
      8       3.7623      2.00000
      9       4.2485      2.00000
     10       4.2485      2.00000
     11       9.1482     -0.00000
     12       9.1482     -0.00000
     13       9.6561     -0.00000
     14       9.6561     -0.00000
     15      10.6156     -0.00000
     16      10.6156     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3616      2.00000
      2      -3.6524      2.00000
      3      -0.9501      2.00000
      4       0.8700      2.00000
      5       2.0610      2.00000
      6       3.5421      2.00000
      7       3.7195      2.00000
      8       4.9587      2.00000
      9       5.1210      2.00000
     10       5.8807      2.00000
     11       8.1306     -0.00000
     12       8.5153     -0.00000
     13       9.3073     -0.00000
     14       9.9552     -0.00000
     15      10.6069     -0.00000
     16      10.7028     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2443      2.00000
      2      -3.5342      2.00000
      3      -1.1703      2.00000
      4       0.6386      2.00000
      5       2.1650      2.00000
      6       2.9706      2.00000
      7       4.3348      2.00000
      8       4.4668      2.00000
      9       5.5425      2.00000
     10       6.0487      2.00020
     11       7.8476     -0.00000
     12       8.2759     -0.00000
     13       9.3531     -0.00000
     14       9.5139     -0.00000
     15      10.6137     -0.00000
     16      10.8602     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8962      2.00000
      2      -3.1825      2.00000
      3      -1.8096      2.00000
      4      -0.0281      2.00000
      5       2.4719      2.00000
      6       2.7872      2.00000
      7       4.2109      2.00000
      8       4.9538      2.00000
      9       5.2560      2.00000
     10       6.3948      2.07060
     11       6.8683     -0.06622
     12       8.2967     -0.00000
     13       8.6216     -0.00000
     14       9.5312     -0.00000
     15      10.4025     -0.00000
     16      11.0056     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.3294      2.00000
      2      -2.6878      2.00000
      3      -2.6082      2.00000
      4      -0.9342      2.00000
      5       2.9549      2.00000
      6       3.1407      2.00000
      7       4.3254      2.00000
      8       4.6825      2.00000
      9       4.7825      2.00000
     10       6.0967      2.00071
     11       6.7202      0.41931
     12       8.2192     -0.00000
     13       8.4496     -0.00000
     14       9.1077     -0.00000
     15      10.0660     -0.00000
     16      10.2261     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5723      2.00000
      2      -3.5723      2.00000
      3      -1.8392      2.00000
      4      -1.8392      2.00000
      5       3.5982      2.00000
      6       3.5982      2.00000
      7       3.8900      2.00000
      8       3.8900      2.00000
      9       5.3454      2.00000
     10       5.3454      2.00000
     11       7.4014     -0.00000
     12       7.4014     -0.00000
     13       9.0111     -0.00000
     14       9.0111     -0.00000
     15       9.7290     -0.00000
     16       9.7290     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0662      2.00000
      2      -4.4198      2.00000
      3      -0.1655      2.00000
      4       0.5381      2.00000
      5       3.4753      2.00000
      6       3.5713      2.00000
      7       3.9584      2.00000
      8       4.0772      2.00000
      9       4.4979      2.00000
     10       5.7449      2.00000
     11       7.8254     -0.00000
     12       8.7599     -0.00000
     13       9.3918     -0.00000
     14       9.9844     -0.00000
     15      10.2545     -0.00000
     16      10.7703     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9480      2.00000
      2      -4.3012      2.00000
      3      -0.5066      2.00000
      4       0.1862      2.00000
      5       3.5985      2.00000
      6       3.6808      2.00000
      7       4.0362      2.00000
      8       4.2304      2.00000
      9       4.5905      2.00000
     10       5.8595      2.00000
     11       7.6102     -0.00000
     12       9.0374     -0.00000
     13       9.5498     -0.00000
     14       9.6840     -0.00000
     15       9.8363     -0.00000
     16      10.1409     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5963      2.00000
      2      -3.9483      2.00000
      3      -1.3326      2.00000
      4      -0.6576      2.00000
      5       3.9398      2.00000
      6       4.0342      2.00000
      7       4.3379      2.00000
      8       4.6295      2.00000
      9       4.8789      2.00000
     10       6.1862      2.00540
     11       7.0325     -0.01985
     12       8.3488     -0.00000
     13       8.4329     -0.00000
     14       8.9582     -0.00000
     15       9.0232     -0.00000
     16       9.1569     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.0211      2.00000
      2      -3.3707      2.00000
      3      -2.3148      2.00000
      4      -1.6525      2.00000
      5       4.4456      2.00000
      6       4.5937      2.00000
      7       4.8566      2.00000
      8       5.2091      2.00000
      9       5.2976      2.00000
     10       6.2486      2.01659
     11       6.7109      0.48373
     12       7.2604     -0.00013
     13       7.2770     -0.00008
     14       7.8422     -0.00000
     15       7.8926     -0.00000
     16       8.3417     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2451      2.00000
      2      -3.2451      2.00000
      3      -2.5896      2.00000
      4      -2.5896      2.00000
      5       4.9126      2.00000
      6       4.9126      2.00000
      7       5.3921      2.00000
      8       5.3921      2.00000
      9       5.7064      2.00000
     10       5.7064      2.00000
     11       6.6496      0.97194
     12       6.6496      0.97194
     13       7.1957     -0.00072
     14       7.1957     -0.00072
     15       7.5829     -0.00000
     16       7.5829     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9746      2.00000
      2      -4.3296      2.00000
      3      -0.5565      2.00000
      4       0.1406      2.00000
      5       3.6317      2.00000
      6       3.8749      2.00000
      7       4.0712      2.00000
      8       4.4519      2.00000
      9       4.6088      2.00000
     10       5.8296      2.00000
     11       7.5862     -0.00000
     12       8.8385     -0.00000
     13       9.4484     -0.00000
     14       9.6528     -0.00000
     15       9.7171     -0.00000
     16      10.2066     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8573      2.00000
      2      -4.2119      2.00000
      3      -0.7775      2.00000
      4      -0.0860      2.00000
      5       3.2911      2.00000
      6       3.6846      2.00000
      7       3.9257      2.00000
      8       4.7904      2.00000
      9       5.3204      2.00000
     10       5.9422      2.00001
     11       7.4300     -0.00000
     12       8.2408     -0.00000
     13       8.8636     -0.00000
     14       9.4680     -0.00000
     15       9.8609     -0.00000
     16      10.3577     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5089      2.00000
      2      -3.8620      2.00000
      3      -1.4184      2.00000
      4      -0.7410      2.00000
      5       3.0964      2.00000
      6       3.6490      2.00000
      7       4.1113      2.00000
      8       5.4016      2.00000
      9       5.8543      2.00000
     10       6.2777      2.02569
     11       6.9385     -0.05867
     12       7.1137     -0.00465
     13       7.7527     -0.00000
     14       9.0360     -0.00000
     15       9.9041     -0.00000
     16      10.4569     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9417      2.00000
      2      -3.2920      2.00000
      3      -2.2977      2.00000
      4      -1.6338      2.00000
      5       3.4216      2.00000
      6       4.0026      2.00000
      7       4.5544      2.00000
      8       5.1375      2.00000
      9       5.6308      2.00000
     10       6.1307      2.00163
     11       6.8593     -0.06128
     12       6.9435     -0.05653
     13       7.6204     -0.00000
     14       8.3511     -0.00000
     15       8.8482     -0.00000
     16       9.4334     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1841      2.00000
      2      -3.1841      2.00000
      3      -2.5284      2.00000
      4      -2.5284      2.00000
      5       4.1085      2.00000
      6       4.1085      2.00000
      7       4.7021      2.00000
      8       4.7021      2.00000
      9       5.4317      2.00000
     10       5.4317      2.00000
     11       7.4247     -0.00000
     12       7.4247     -0.00000
     13       7.8833     -0.00000
     14       7.8833     -0.00000
     15       8.4011     -0.00000
     16       8.4011     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7117      2.00000
      2      -4.0694      2.00000
      3      -1.3697      2.00000
      4      -0.6856      2.00000
      5       3.9074      2.00000
      6       4.3936      2.00000
      7       4.6377      2.00000
      8       4.9284      2.00000
      9       5.2078      2.00000
     10       6.0796      2.00046
     11       7.0185     -0.02440
     12       8.4831     -0.00000
     13       8.5444     -0.00000
     14       9.0649     -0.00000
     15       9.1198     -0.00000
     16       9.1471     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5974      2.00000
      2      -3.9544      2.00000
      3      -1.4318      2.00000
      4      -0.7481      2.00000
      5       3.2800      2.00000
      6       3.7821      2.00000
      7       4.0807      2.00000
      8       5.7211      2.00000
      9       6.1346      2.00178
     10       6.2362      2.01355
     11       6.9887     -0.03602
     12       7.1406     -0.00262
     13       7.7875     -0.00000
     14       9.0558     -0.00000
     15       9.9071     -0.00000
     16      10.4686     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2599      2.00000
      2      -3.6148      2.00000
      3      -1.7061      2.00000
      4      -1.0271      2.00000
      5       2.5185      2.00000
      6       3.0729      2.00000
      7       4.3094      2.00000
      8       5.2029      2.00000
      9       5.7509      2.00000
     10       6.5062      1.91984
     11       6.6159      1.25377
     12       7.4070     -0.00000
     13       8.1634     -0.00000
     14       8.8452     -0.00000
     15      10.9243     -0.00000
     16      11.4467     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7192      2.00000
      2      -3.0699      2.00000
      3      -2.2851      2.00000
      4      -1.6173      2.00000
      5       2.4465      2.00000
      6       3.0234      2.00000
      7       3.9040      2.00000
      8       4.4808      2.00000
      9       4.9835      2.00000
     10       6.1051      2.00088
     11       7.0416     -0.01723
     12       8.0885     -0.00000
     13       8.7052     -0.00000
     14       9.1486     -0.00000
     15      10.5356     -0.00000
     16      11.0316     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0240      2.00000
      2      -3.0240      2.00000
      3      -2.3668      2.00000
      4      -2.3668      2.00000
      5       2.9764      2.00000
      6       2.9764      2.00000
      7       3.5744      2.00000
      8       3.5744      2.00000
      9       5.5098      2.00000
     10       5.5098      2.00000
     11       7.6318     -0.00000
     12       7.6318     -0.00000
     13       9.5677     -0.00000
     14       9.5677     -0.00000
     15      10.1322     -0.00000
     16      10.1322     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3348      2.00000
      2      -3.6982      2.00000
      3      -2.1680      2.00000
      4      -1.4923      2.00000
      5       4.2855      2.00000
      6       4.8540      2.00000
      7       5.3821      2.00000
      8       5.4747      2.00000
      9       5.8415      2.00000
     10       6.3873      2.06955
     11       6.6277      1.15625
     12       7.5294     -0.00000
     13       7.6084     -0.00000
     14       8.1096     -0.00000
     15       8.1872     -0.00000
     16       8.4944     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2257      2.00000
      2      -3.5880      2.00000
      3      -2.1468      2.00000
      4      -1.4700      2.00000
      5       3.6007      2.00000
      6       4.1143      2.00000
      7       4.4398      2.00000
      8       5.6138      2.00000
      9       6.1654      2.00352
     10       6.2607      2.02006
     11       6.6430      1.02801
     12       7.1326     -0.00313
     13       7.8620     -0.00000
     14       8.4861     -0.00000
     15       9.2924     -0.00000
     16       9.8883     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9077      2.00000
      2      -3.2664      2.00000
      3      -2.1511      2.00000
      4      -1.4732      2.00000
      5       2.4564      2.00000
      6       3.0093      2.00000
      7       4.1404      2.00000
      8       4.6194      2.00000
      9       4.9805      2.00000
     10       6.1755      2.00434
     11       6.8853     -0.07063
     12       8.1805     -0.00000
     13       9.0003     -0.00000
     14       9.4439     -0.00000
     15      10.9086     -0.00000
     16      11.4916     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4162      2.00000
      2      -2.7680      2.00000
      3      -2.3586      2.00000
      4      -1.6864      2.00000
      5       1.9415      2.00000
      6       2.5049      2.00000
      7       2.9842      2.00000
      8       3.5757      2.00000
      9       5.1861      2.00000
     10       6.0082      2.00006
     11       7.3017     -0.00004
     12       8.1300     -0.00000
     13      10.2469     -0.00000
     14      10.7740     -0.00000
     15      11.0295     -0.00000
     16      11.7754     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8397      2.00000
      2      -2.8397      2.00000
      3      -2.1801      2.00000
      4      -2.1801      2.00000
      5       2.1712      2.00000
      6       2.1712      2.00000
      7       2.7573      2.00000
      8       2.7573      2.00000
      9       5.6395      2.00000
     10       5.6395      2.00000
     11       7.7703     -0.00000
     12       7.7703     -0.00000
     13      11.0405     -0.00000
     14      11.0405     -0.00000
     15      11.3744     -0.00000
     16      11.3744     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0941      2.00000
      2      -3.4630      2.00000
      3      -2.5581      2.00000
      4      -1.8870      2.00000
      5       4.5328      2.00000
      6       5.1462      2.00000
      7       5.6684      2.00000
      8       5.6813      2.00000
      9       6.3067      2.03728
     10       6.3592      2.06083
     11       6.9904     -0.03529
     12       7.0465     -0.01594
     13       7.2593     -0.00013
     14       7.3070     -0.00003
     15       7.6241     -0.00000
     16       8.1493     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9888      2.00000
      2      -3.3563      2.00000
      3      -2.5115      2.00000
      4      -1.8390      2.00000
      5       3.8725      2.00000
      6       4.4268      2.00000
      7       4.6853      2.00000
      8       5.1197      2.00000
      9       5.8266      2.00000
     10       5.8993      2.00000
     11       6.8273     -0.02461
     12       7.6612     -0.00000
     13       8.1753     -0.00000
     14       8.4715     -0.00000
     15       8.7163     -0.00000
     16       9.2657     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6860      2.00000
      2      -3.0487      2.00000
      3      -2.4222      2.00000
      4      -1.7467      2.00000
      5       2.5934      2.00000
      6       3.1516      2.00000
      7       3.7109      2.00000
      8       4.2560      2.00000
      9       5.0385      2.00000
     10       5.9275      2.00000
     11       7.0940     -0.00686
     12       8.0549     -0.00000
     13       9.8431     -0.00000
     14      10.2889     -0.00000
     15      10.4267     -0.00000
     16      10.8488     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2343      2.00000
      2      -2.5878      2.00000
      3      -2.4508      2.00000
      4      -1.7773      2.00000
      5       1.8582      2.00000
      6       2.4095      2.00000
      7       2.5797      2.00000
      8       3.1480      2.00000
      9       5.3497      2.00000
     10       5.9079      2.00000
     11       7.4597     -0.00000
     12       8.0473     -0.00000
     13      10.9456     -0.00000
     14      11.3751     -0.00000
     15      11.5599     -0.00000
     16      11.6620     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7540      2.00000
      2      -2.7540      2.00000
      3      -2.0928      2.00000
      4      -2.0928      2.00000
      5       1.8776      2.00000
      6       1.8776      2.00000
      7       2.4524      2.00000
      8       2.4524      2.00000
      9       5.7003      2.00000
     10       5.7003      2.00000
     11       7.8275     -0.00000
     12       7.8275     -0.00000
     13      10.9335     -0.00000
     14      10.9335     -0.00000
     15      12.1531      0.00000
     16      12.1531      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.3369      2.00000
      2      -3.6948      2.00000
      3      -2.1670      2.00000
      4      -1.4953      2.00000
      5       4.2973      2.00000
      6       4.8500      2.00000
      7       5.3879      2.00000
      8       5.3940      2.00000
      9       5.9170      2.00000
     10       6.4285      2.06410
     11       6.5877      1.47313
     12       7.5316     -0.00000
     13       7.6112     -0.00000
     14       8.1041     -0.00000
     15       8.1913     -0.00000
     16       8.4802     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2277      2.00000
      2      -3.5847      2.00000
      3      -2.1458      2.00000
      4      -1.4729      2.00000
      5       3.5825      2.00000
      6       4.1688      2.00000
      7       4.4189      2.00000
      8       5.5576      2.00000
      9       6.1822      2.00498
     10       6.2822      2.02734
     11       6.6292      1.14364
     12       7.1988     -0.00066
     13       7.7985     -0.00000
     14       8.5008     -0.00000
     15       9.3208     -0.00000
     16       9.8500     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9095      2.00000
      2      -3.2636      2.00000
      3      -2.1501      2.00000
      4      -1.4757      2.00000
      5       2.4495      2.00000
      6       3.0197      2.00000
      7       4.1867      2.00000
      8       4.5324      2.00000
      9       5.0133      2.00000
     10       6.1776      2.00453
     11       6.8824     -0.07029
     12       8.2155     -0.00000
     13       8.9300     -0.00000
     14       9.4980     -0.00000
     15      10.9365     -0.00000
     16      11.2280     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4175      2.00000
      2      -2.7660      2.00000
      3      -2.3580      2.00000
      4      -1.6878      2.00000
      5       1.9426      2.00000
      6       2.5047      2.00000
      7       2.9950      2.00000
      8       3.5594      2.00000
      9       5.1881      2.00000
     10       6.0105      2.00007
     11       7.2985     -0.00004
     12       8.1291     -0.00000
     13      10.2327     -0.00000
     14      10.8112     -0.00000
     15      11.0733     -0.00000
     16      11.7609     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8402      2.00000
      2      -2.8402      2.00000
      3      -2.1796      2.00000
      4      -2.1796      2.00000
      5       2.1777      2.00000
      6       2.1777      2.00000
      7       2.7489      2.00000
      8       2.7489      2.00000
      9       5.6414      2.00000
     10       5.6414      2.00000
     11       7.7652     -0.00000
     12       7.7652     -0.00000
     13      11.1590     -0.00000
     14      11.1590     -0.00000
     15      11.2893     -0.00000
     16      11.2893     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.7134      2.00000
      2      -4.0669      2.00000
      3      -1.3673      2.00000
      4      -0.6903      2.00000
      5       3.9257      2.00000
      6       4.3903      2.00000
      7       4.6051      2.00000
      8       4.9328      2.00000
      9       5.2089      2.00000
     10       6.0977      2.00073
     11       7.0281     -0.02120
     12       8.4804     -0.00000
     13       8.5485     -0.00000
     14       9.0564     -0.00000
     15       9.1114     -0.00000
     16       9.1410     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5991      2.00000
      2      -3.9520      2.00000
      3      -1.4295      2.00000
      4      -0.7524      2.00000
      5       3.2651      2.00000
      6       3.8328      2.00000
      7       4.0571      2.00000
      8       5.6366      2.00000
      9       6.2165      2.00960
     10       6.2293      2.01203
     11       6.9993     -0.03160
     12       7.1693     -0.00136
     13       7.7471     -0.00000
     14       9.0561     -0.00000
     15       9.9365     -0.00000
     16      10.4090     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2614      2.00000
      2      -3.6126      2.00000
      3      -1.7044      2.00000
      4      -1.0303      2.00000
      5       2.5166      2.00000
      6       3.0760      2.00000
      7       4.3357      2.00000
      8       5.1448      2.00000
      9       5.7719      2.00000
     10       6.4991      1.94362
     11       6.6109      1.29448
     12       7.4761     -0.00000
     13       8.1024     -0.00000
     14       8.8602     -0.00000
     15      10.9412     -0.00000
     16      11.3090     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7204      2.00000
      2      -3.0682      2.00000
      3      -2.2845      2.00000
      4      -1.6185      2.00000
      5       2.4530      2.00000
      6       3.0144      2.00000
      7       3.9369      2.00000
      8       4.4245      2.00000
      9       5.0033      2.00000
     10       6.1099      2.00099
     11       7.0348     -0.01916
     12       8.1117     -0.00000
     13       8.6573     -0.00000
     14       9.1787     -0.00000
     15      10.5396     -0.00000
     16      11.1224     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.0246      2.00000
      2      -3.0246      2.00000
      3      -2.3660      2.00000
      4      -2.3660      2.00000
      5       2.9889      2.00000
      6       2.9889      2.00000
      7       3.5567      2.00000
      8       3.5567      2.00000
      9       5.5150      2.00000
     10       5.5150      2.00000
     11       7.6255     -0.00000
     12       7.6255     -0.00000
     13       9.5627     -0.00000
     14       9.5627     -0.00000
     15      10.1587     -0.00000
     16      10.1587     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9755      2.00000
      2      -4.3284      2.00000
      3      -0.5542      2.00000
      4       0.1360      2.00000
      5       3.6522      2.00000
      6       3.8628      2.00000
      7       4.0695      2.00000
      8       4.4373      2.00000
      9       4.6110      2.00000
     10       5.8383      2.00000
     11       7.5967     -0.00000
     12       8.8359     -0.00000
     13       9.4024     -0.00000
     14       9.6567     -0.00000
     15       9.7536     -0.00000
     16      10.1982     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8582      2.00000
      2      -4.2106      2.00000
      3      -0.7754      2.00000
      4      -0.0899      2.00000
      5       3.2789      2.00000
      6       3.7376      2.00000
      7       3.8996      2.00000
      8       4.7565      2.00000
      9       5.3291      2.00000
     10       5.9544      2.00001
     11       7.4452     -0.00000
     12       8.2405     -0.00000
     13       8.8302     -0.00000
     14       9.4917     -0.00000
     15       9.8617     -0.00000
     16      10.3350     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5097      2.00000
      2      -3.8609      2.00000
      3      -1.4173      2.00000
      4      -0.7431      2.00000
      5       3.0986      2.00000
      6       3.6413      2.00000
      7       4.1357      2.00000
      8       5.3355      2.00000
      9       5.8828      2.00000
     10       6.2920      2.03113
     11       6.9492     -0.05397
     12       7.1422     -0.00253
     13       7.7105     -0.00000
     14       9.0429     -0.00000
     15       9.8969     -0.00000
     16      10.4712     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9424      2.00000
      2      -3.2911      2.00000
      3      -2.2975      2.00000
      4      -1.6342      2.00000
      5       3.4310      2.00000
      6       3.9814      2.00000
      7       4.6159      2.00000
      8       5.0532      2.00000
      9       5.6430      2.00000
     10       6.1434      2.00217
     11       6.8323     -0.03254
     12       7.0136     -0.02612
     13       7.5706     -0.00000
     14       8.3652     -0.00000
     15       8.8384     -0.00000
     16       9.4521     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1845      2.00000
      2      -3.1845      2.00000
      3      -2.5280      2.00000
      4      -2.5280      2.00000
      5       4.1302      2.00000
      6       4.1302      2.00000
      7       4.6618      2.00000
      8       4.6618      2.00000
      9       5.4495      2.00000
     10       5.4495      2.00000
     11       7.4323     -0.00000
     12       7.4323     -0.00000
     13       7.8571     -0.00000
     14       7.8571     -0.00000
     15       8.4228     -0.00000
     16       8.4228     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.765 -67.298   0.028  -0.006  -0.000   0.045  -0.010  -0.000
-67.298 116.319  -0.047   0.010   0.000  -0.075   0.017   0.000
  0.028  -0.047   9.184   0.000   0.000  14.626   0.001   0.000
 -0.006   0.010   0.000   9.185  -0.000   0.001  14.628  -0.000
 -0.000   0.000   0.000  -0.000   9.185   0.000  -0.000  14.627
  0.045  -0.075  14.626   0.001   0.000  23.302   0.001   0.000
 -0.010   0.017   0.001  14.628  -0.000   0.001  23.304  -0.000
 -0.000   0.000   0.000  -0.000  14.627   0.000  -0.000  23.303
  0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.006
  0.001  -0.001  -0.001   0.004   0.000  -0.002   0.006   0.000
  0.001  -0.001  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000  -0.001  -0.004   0.000  -0.000  -0.007   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.007  -0.091   0.015   0.000   0.015  -0.002   0.000   0.000  -0.000  -0.005   0.000   0.001
  0.007   0.006   0.044  -0.009   0.000  -0.011   0.002   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.091   0.044   2.674  -0.028   0.000  -0.675   0.006   0.000   0.000  -0.004  -0.044   0.000  -0.009
  0.015  -0.009  -0.028   2.459   0.000   0.006  -0.601   0.000   0.000   0.034  -0.022   0.000  -0.003
 -0.000  -0.000   0.000   0.000   2.677   0.000   0.000  -0.679   0.108  -0.000   0.000  -0.009   0.000
  0.015  -0.011  -0.675   0.006   0.000   0.200  -0.002  -0.000   0.000   0.001   0.012   0.000   0.002
 -0.002   0.002   0.006  -0.601   0.000  -0.002   0.174   0.000   0.000  -0.009   0.006  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.679   0.000   0.000   0.203  -0.028   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.108   0.000   0.000  -0.028   0.020  -0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.004   0.034  -0.000   0.001  -0.009   0.000  -0.000   0.005   0.003   0.000  -0.000
 -0.005   0.000  -0.044  -0.022   0.000   0.012   0.006  -0.000  -0.000   0.003   0.021   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.009   0.000   0.000   0.002  -0.001   0.000   0.000   0.005   0.000
  0.001  -0.000  -0.009  -0.003   0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.63130    -7.63130    -7.63130
  Ewald    -209.10017  -218.16931  -217.96664     0.00000    -0.08325    -0.00000
  Hartree    10.06848     5.76216     9.34659    -0.00000     0.33320    -0.00000
  E(xc)     -80.03980   -79.97374   -79.77719     0.00000     0.02058     0.00000
  Local    -109.13102   -96.31664  -101.10837     0.00000    -0.32759    -0.00000
  n-local   331.63186   331.37306   329.64224    -0.17292    -0.19169    -1.08908
  augment   -68.59959   -68.55895   -68.50060     0.00000     0.01093     0.00000
  Kinetic   132.97392   133.12275   135.95387     0.78969     0.21396     0.14030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17238    -0.39196    -0.04140     0.00000    -0.02386     0.00000
  in kB       2.21015    -5.02563    -0.53087     0.00000    -0.30592     0.00000
  external pressure =       -1.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.96
      direct lattice vectors                 reciprocal lattice vectors
     4.298624603  0.000000000  0.000000000     0.232632549  0.000000000  0.000000000
     0.000000000  4.582242103 -0.471097635     0.000000000  0.215977554 -0.021945682
     0.000000000  0.637948980  6.278349500     0.000000000  0.016205934  0.157630830

  length of vectors
     4.298624603  4.606395084  6.310677567     0.232632549  0.217089651  0.158461701


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.298E-13 0.968E+01 -.433E+01   -.278E-14 -.135E+02 0.514E+01   0.000E+00 0.376E+01 -.717E+00   -.708E-15 0.183E-02 -.475E-03
   -.176E-13 -.882E+01 -.310E+01   0.281E-14 0.118E+02 0.352E+01   0.694E-17 -.285E+01 -.384E+00   0.128E-14 -.166E-02 -.171E-03
   -.326E-13 0.882E+01 0.310E+01   0.985E-14 -.118E+02 -.353E+01   -.694E-17 0.285E+01 0.384E+00   -.144E-14 0.166E-02 0.171E-03
   -.167E-13 -.968E+01 0.433E+01   -.895E-14 0.135E+02 -.514E+01   0.000E+00 -.376E+01 0.717E+00   0.497E-15 -.183E-02 0.475E-03
 -----------------------------------------------------------------------------------------------
   -.967E-13 0.179E-05 0.167E-04   0.924E-15 0.000E+00 -.888E-15   0.000E+00 0.000E+00 0.000E+00   -.369E-15 0.452E-09 0.469E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22397      3.88938      4.29907         0.000000     -0.089951      0.092169
      1.07466      1.31247      4.62775         0.000000      0.101610      0.040852
      3.22397      3.90772      1.17950         0.000000     -0.101610     -0.040852
      1.07466      1.33082      1.50818         0.000000      0.089951     -0.092169
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.28438139 eV

  energy  without entropy=      -16.28358710  energy(sigma->0) =      -16.28411662
 
 d Force = 0.8817628E-02[ 0.834E-02, 0.930E-02]  d Energy = 0.1078966E-01-0.197E-02
 d Force = 0.7688331E+00[ 0.749E+00, 0.789E+00]  d Ewald  = 0.1861665E+01-0.109E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.8274: real time    4.8846


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0041: real time    0.0075
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8978: real time    0.9034
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9136: real time    0.9226

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1615055E-01  (-0.7060197E+00)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1772419 magnetization 

 Broyden mixing:
  rms(total) = 0.82039E-01    rms(broyden)= 0.82033E-01
  rms(prec ) = 0.14010E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -24.23859065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.76271063
  PAW double counting   =      1134.13736314     -918.50917584
  entropy T*S    EENTRO =         0.00021596
  eigenvalues    EBANDS =        33.39251511
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26822698 eV

  energy without entropy =      -16.26844294  energy(sigma->0) =      -16.26829897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0108: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.9564: real time    0.9581
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9790: real time    0.9812

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.1638160E-01  (-0.2324744E-01)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1853142 magnetization 

 Broyden mixing:
  rms(total) = 0.49562E-01    rms(broyden)= 0.49561E-01
  rms(prec ) = 0.87605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4679
  1.4679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -23.87697870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74309160
  PAW double counting   =      1136.40094127     -920.76256409
  entropy T*S    EENTRO =         0.00018231
  eigenvalues    EBANDS =        32.98474629
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28460858 eV

  energy without entropy =      -16.28479089  energy(sigma->0) =      -16.28466935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0102
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9556: real time    0.9568
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9692: real time    0.9786

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.2711211E-02  (-0.8015202E-03)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1923764 magnetization 

 Broyden mixing:
  rms(total) = 0.15082E-01    rms(broyden)= 0.15082E-01
  rms(prec ) = 0.24659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7436
  1.0661  2.4211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -23.52891716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.71606059
  PAW double counting   =      1138.36745463     -922.72464959
  entropy T*S    EENTRO =         0.00022854
  eigenvalues    EBANDS =        32.60789086
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28189737 eV

  energy without entropy =      -16.28212591  energy(sigma->0) =      -16.28197355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0099: real time    0.0102
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9705: real time    0.9718
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    0.9938

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.5004580E-04  (-0.9213833E-04)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1944143 magnetization 

 Broyden mixing:
  rms(total) = 0.63050E-02    rms(broyden)= 0.63050E-02
  rms(prec ) = 0.75467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9231
  1.0125  2.3785  2.3785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -23.44079532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70696013
  PAW double counting   =      1135.12008740     -919.48101146
  entropy T*S    EENTRO =         0.00024223
  eigenvalues    EBANDS =        32.51433392
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28194742 eV

  energy without entropy =      -16.28218965  energy(sigma->0) =      -16.28202816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9441: real time    0.9454
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9676

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.1450766E-04  (-0.7412391E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1942239 magnetization 

 Broyden mixing:
  rms(total) = 0.13244E-02    rms(broyden)= 0.13244E-02
  rms(prec ) = 0.16025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7183
  2.6367  1.0769  1.0769  2.0827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -23.44913204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70735050
  PAW double counting   =      1129.16084595     -913.52695625
  entropy T*S    EENTRO =         0.00023766
  eigenvalues    EBANDS =        32.52823732
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28196192 eV

  energy without entropy =      -16.28219958  energy(sigma->0) =      -16.28204114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7020: real time    0.7032
       DOS:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7066: real time    0.7168

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2359318E-05  (-0.1013466E-05)
 number of electron      19.9999997 magnetization 
 augmentation part       -3.1942239 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.72332701
  Ewald energy   TEWEN  =      -649.36730060
  -Hartree energ DENC   =       -23.44890893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70767124
  PAW double counting   =      1128.14484426     -912.51164321
  entropy T*S    EENTRO =         0.00023570
  eigenvalues    EBANDS =        32.52902319
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28196428 eV

  energy without entropy =      -16.28219998  energy(sigma->0) =      -16.28204285


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.1457       2 -86.2089       3 -86.2089       4 -86.1457
 
 
 
 E-fermi :   6.7446     XC(G=0):  -9.4648     alpha+bet :-11.5977


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4828      2.00000
      2      -3.2398      2.00000
      3      -0.5691      2.00000
      4       1.3718      2.00000
      5       1.8403      2.00000
      6       3.2701      2.00000
      7       3.6129      2.00000
      8       4.6904      2.00000
      9       5.4083      2.00000
     10       5.5351      2.00000
     11       8.6180     -0.00000
     12       9.7480     -0.00000
     13       9.9531     -0.00000
     14      10.5084     -0.00000
     15      10.7267     -0.00000
     16      11.0971     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3646      2.00000
      2      -3.1204      2.00000
      3      -0.9137      2.00000
      4       1.4502      2.00000
      5       1.5129      2.00000
      6       3.3593      2.00000
      7       3.6966      2.00000
      8       4.7767      2.00000
      9       5.4117      2.00000
     10       5.5887      2.00000
     11       8.8796     -0.00000
     12       9.2393     -0.00000
     13       9.8511     -0.00000
     14      10.1576     -0.00000
     15      10.6907     -0.00000
     16      11.0590     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0127      2.00000
      2      -2.7648      2.00000
      3      -1.7445      2.00000
      4       0.5943      2.00000
      5       1.8221      2.00000
      6       3.7172      2.00000
      7       3.9938      2.00000
      8       4.5579      2.00000
      9       5.5119      2.00000
     10       6.0089      2.00000
     11       7.9712     -0.00000
     12       8.0342     -0.00000
     13       9.8945     -0.00000
     14      10.0017     -0.00000
     15      10.1999     -0.00000
     16      11.1224     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4372      2.00000
      2      -2.7294      2.00000
      3      -2.1814      2.00000
      4      -0.4328      2.00000
      5       2.3581      2.00000
      6       3.8400      2.00000
      7       4.3342      2.00000
      8       4.5213      2.00000
      9       6.0526      2.00001
     10       6.4151      2.04177
     11       6.8425      0.27137
     12       6.9087      0.00976
     13       8.7071     -0.00000
     14       8.9212     -0.00000
     15      10.6332     -0.00000
     16      11.4064     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6604      2.00000
      2      -3.6604      2.00000
      3      -1.3899      2.00000
      4      -1.3899      2.00000
      5       3.0572      2.00000
      6       3.0572      2.00000
      7       4.9103      2.00000
      8       4.9103      2.00000
      9       5.9511      2.00000
     10       5.9511      2.00000
     11       6.8640      0.16281
     12       6.8640      0.16281
     13       8.1867     -0.00000
     14       8.1867     -0.00000
     15      11.1531     -0.00000
     16      11.1531     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3860      2.00000
      2      -3.1455      2.00000
      3      -0.9759      2.00000
      4       1.3997      2.00000
      5       1.4743      2.00000
      6       3.5697      2.00000
      7       3.7315      2.00000
      8       4.9730      2.00000
      9       5.5274      2.00000
     10       5.5325      2.00000
     11       8.7030     -0.00000
     12       9.3108     -0.00000
     13       9.8253     -0.00000
     14      10.2704     -0.00000
     15      10.6308     -0.00000
     16      11.0592     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2688      2.00000
      2      -3.0269      2.00000
      3      -1.1953      2.00000
      4       1.1677      2.00000
      5       1.5831      2.00000
      6       2.9829      2.00000
      7       4.4536      2.00000
      8       4.6115      2.00000
      9       5.1371      2.00000
     10       6.3320      2.01298
     11       7.8736     -0.00000
     12       9.5529     -0.00000
     13       9.8140     -0.00000
     14       9.9533     -0.00000
     15      10.5692     -0.00000
     16      10.7613     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9205      2.00000
      2      -2.6741      2.00000
      3      -1.8334      2.00000
      4       0.5000      2.00000
      5       1.9099      2.00000
      6       2.7741      2.00000
      7       4.3366      2.00000
      8       4.7721      2.00000
      9       5.1760      2.00000
     10       6.4900      2.07024
     11       7.1164     -0.02455
     12       8.6367     -0.00000
     13       9.5635     -0.00000
     14      10.1116     -0.00000
     15      10.4051     -0.00000
     16      11.3008     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3535      2.00000
      2      -2.7111      2.00000
      3      -2.0977      2.00000
      4      -0.4120      2.00000
      5       2.4316      2.00000
      6       3.0929      2.00000
      7       3.8289      2.00000
      8       4.7935      2.00000
      9       5.0174      2.00000
     10       6.3269      2.01189
     11       6.8736      0.12169
     12       8.4614     -0.00000
     13       8.5296     -0.00000
     14      10.3089     -0.00000
     15      10.4229     -0.00000
     16      10.7161     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5962      2.00000
      2      -3.5962      2.00000
      3      -1.3239      2.00000
      4      -1.3239      2.00000
      5       3.1012      2.00000
      6       3.1012      2.00000
      7       3.8255      2.00000
      8       3.8255      2.00000
      9       5.7468      2.00000
     10       5.7468      2.00000
     11       7.3808     -0.00007
     12       7.3808     -0.00007
     13       9.3737     -0.00000
     14       9.3737     -0.00000
     15      10.7344     -0.00000
     16      10.7344     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1040      2.00000
      2      -2.8738      2.00000
      3      -1.8235      2.00000
      4       0.4986      2.00000
      5       1.7553      2.00000
      6       4.0764      2.00000
      7       4.3095      2.00000
      8       4.5540      2.00000
      9       5.8707      2.00000
     10       6.3368      2.01406
     11       8.1436     -0.00000
     12       8.2070     -0.00000
     13       9.9901     -0.00000
     14      10.0290     -0.00000
     15      10.1840     -0.00000
     16      10.7814     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9901      2.00000
      2      -2.7578      2.00000
      3      -1.8798      2.00000
      4       0.4445      2.00000
      5       1.8594      2.00000
      6       2.9527      2.00000
      7       4.4217      2.00000
      8       4.8782      2.00000
      9       5.4954      2.00000
     10       6.6246      1.84026
     11       7.3868     -0.00005
     12       8.6966     -0.00000
     13       9.6857     -0.00000
     14      10.0678     -0.00000
     15      10.4702     -0.00000
     16      11.1416     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6539      2.00000
      2      -2.4161      2.00000
      3      -2.1357      2.00000
      4       0.1824      2.00000
      5       2.1613      2.00000
      6       2.1918      2.00000
      7       3.8936      2.00000
      8       4.3942      2.00000
      9       4.8423      2.00000
     10       6.7123      1.26967
     11       7.1464     -0.01554
     12       9.0367     -0.00000
     13       9.6326     -0.00000
     14      10.4164     -0.00000
     15      10.7162     -0.00000
     16      12.1043     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1159      2.00000
      2      -2.6996      2.00000
      3      -1.8609      2.00000
      4      -0.3958      2.00000
      5       2.0940      2.00000
      6       2.6362      2.00000
      7       3.5778      2.00000
      8       3.6787      2.00000
      9       4.1206      2.00000
     10       5.5521      2.00000
     11       8.1493     -0.00000
     12       9.4762     -0.00000
     13      10.1087     -0.00000
     14      10.2136     -0.00000
     15      10.4166     -0.00000
     16      11.4905     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4263      2.00000
      2      -3.4263      2.00000
      3      -1.1496      2.00000
      4      -1.1496      2.00000
      5       2.6136      2.00000
      6       2.6136      2.00000
      7       3.2125      2.00000
      8       3.2125      2.00000
      9       4.5774      2.00000
     10       4.5774      2.00000
     11       9.2036     -0.00000
     12       9.2036     -0.00000
     13       9.8287     -0.00000
     14       9.8287     -0.00000
     15      11.1283     -0.00000
     16      11.1283     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6829      2.00000
      2      -2.7222      2.00000
      3      -2.4254      2.00000
      4      -0.3785      2.00000
      5       2.1868      2.00000
      6       3.8561      2.00000
      7       4.5910      2.00000
      8       5.1845      2.00000
      9       6.3566      2.01932
     10       7.0721     -0.04268
     11       7.1760     -0.00933
     12       7.3550     -0.00014
     13       8.9393     -0.00000
     14       9.3360     -0.00000
     15      10.3426     -0.00000
     16      11.3143     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5752      2.00000
      2      -2.6809      2.00000
      3      -2.3271      2.00000
      4      -0.3437      2.00000
      5       2.2780      2.00000
      6       3.3011      2.00000
      7       3.8576      2.00000
      8       5.1424      2.00000
      9       5.3613      2.00000
     10       6.7617      0.85590
     11       7.2811     -0.00099
     12       8.7923     -0.00000
     13       8.9927     -0.00000
     14      10.2084     -0.00000
     15      10.7821     -0.00000
     16      10.8859     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2621      2.00000
      2      -2.6394      2.00000
      3      -2.0232      2.00000
      4      -0.3112      2.00000
      5       2.1370      2.00000
      6       2.5362      2.00000
      7       3.7145      2.00000
      8       3.8069      2.00000
      9       4.1437      2.00000
     10       5.7876      2.00000
     11       8.4564     -0.00000
     12       9.4916     -0.00000
     13      10.3984     -0.00000
     14      10.4723     -0.00000
     15      10.6723     -0.00000
     16      11.4413     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7817      2.00000
      2      -2.7921      2.00000
      3      -1.5317      2.00000
      4      -0.4803      2.00000
      5       1.5942      2.00000
      6       2.5752      2.00000
      7       2.9024      2.00000
      8       3.3721      2.00000
      9       3.8048      2.00000
     10       4.5653      2.00000
     11       9.0268     -0.00000
     12       9.7335     -0.00000
     13       9.8807     -0.00000
     14      11.4355     -0.00000
     15      11.5680     -0.00000
     16      11.7601     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.2288      2.00000
      2      -3.2288      2.00000
      3      -0.9490      2.00000
      4      -0.9490      2.00000
      5       1.7841      2.00000
      6       1.7841      2.00000
      7       3.2687      2.00000
      8       3.2687      2.00000
      9       3.7963      2.00000
     10       3.7963      2.00000
     11       9.1331     -0.00000
     12       9.1331     -0.00000
     13      10.9816     -0.00000
     14      10.9816     -0.00000
     15      11.8300     -0.00000
     16      11.8300     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      2.00000
      2      -3.1547      2.00000
      3      -2.1688      2.00000
      4      -0.8249      2.00000
      5       2.5159      2.00000
      6       3.4221      2.00000
      7       4.9558      2.00000
      8       5.9757      2.00000
      9       6.3185      2.01026
     10       6.4010      2.03554
     11       6.8071      0.49905
     12       8.2891     -0.00000
     13       8.4010     -0.00000
     14       8.4018     -0.00000
     15      10.5018     -0.00000
     16      11.4946     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2824      2.00000
      2      -3.0961      2.00000
      3      -2.0654      2.00000
      4      -0.7634      2.00000
      5       2.5947      2.00000
      6       3.4566      2.00000
      7       3.6607      2.00000
      8       4.6834      2.00000
      9       5.6023      2.00000
     10       6.7157      1.24208
     11       7.5166     -0.00000
     12       8.1991     -0.00000
     13       9.6454     -0.00000
     14      10.1016     -0.00000
     15      10.3601     -0.00000
     16      11.2111     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9900      2.00000
      2      -2.9659      2.00000
      3      -1.7680      2.00000
      4      -0.6278      2.00000
      5       2.3206      2.00000
      6       2.8057      2.00000
      7       3.2289      2.00000
      8       3.5341      2.00000
      9       4.2638      2.00000
     10       5.2504      2.00000
     11       9.5046     -0.00000
     12       9.5852     -0.00000
     13       9.9250     -0.00000
     14      10.2758     -0.00000
     15      11.3512     -0.00000
     16      11.5381     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5630      2.00000
      2      -2.9182      2.00000
      3      -1.3250      2.00000
      4      -0.5911      2.00000
      5       1.5291      2.00000
      6       2.1182      2.00000
      7       3.0187      2.00000
      8       3.5074      2.00000
      9       3.5291      2.00000
     10       4.1317      2.00000
     11       8.9620     -0.00000
     12       9.3708     -0.00000
     13      11.2142     -0.00000
     14      11.2930     -0.00000
     15      11.5831     -0.00000
     16      12.0545     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1358      2.00000
      2      -3.1358      2.00000
      3      -0.8564      2.00000
      4      -0.8564      2.00000
      5       1.4846      2.00000
      6       1.4846      2.00000
      7       3.1779      2.00000
      8       3.1779      2.00000
      9       3.6253      2.00000
     10       3.6253      2.00000
     11       8.8796     -0.00000
     12       8.8796     -0.00000
     13      11.8183     -0.00000
     14      11.8183     -0.00000
     15      11.9637     -0.00000
     16      11.9637     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3460      2.00000
      2      -3.6065      2.00000
      3      -0.4334      2.00000
      4       1.4273      2.00000
      5       2.0649      2.00000
      6       3.2863      2.00000
      7       3.7404      2.00000
      8       4.5986      2.00000
      9       5.1679      2.00000
     10       6.2207      2.00134
     11       8.2372     -0.00000
     12       8.7263     -0.00000
     13      10.0692     -0.00000
     14      10.3382     -0.00000
     15      10.8135     -0.00000
     16      11.2259     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2277      2.00000
      2      -3.4875      2.00000
      3      -0.7775      2.00000
      4       1.0636      2.00000
      5       2.1762      2.00000
      6       3.4045      2.00000
      7       3.8307      2.00000
      8       4.7247      2.00000
      9       5.3215      2.00000
     10       6.0404      2.00001
     11       8.3418     -0.00000
     12       8.9935     -0.00000
     13       9.3832     -0.00000
     14      10.2366     -0.00000
     15      10.4831     -0.00000
     16      10.9109     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8758      2.00000
      2      -3.1331      2.00000
      3      -1.6078      2.00000
      4       0.1957      2.00000
      5       2.5090      2.00000
      6       3.7771      2.00000
      7       4.1404      2.00000
      8       5.0258      2.00000
      9       5.4602      2.00000
     10       5.8469      2.00000
     11       8.0205     -0.00000
     12       8.2053     -0.00000
     13       8.7132     -0.00000
     14       9.4987     -0.00000
     15       9.9077     -0.00000
     16      10.8758     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3003      2.00000
      2      -2.5931      2.00000
      3      -2.5517      2.00000
      4      -0.8176      2.00000
      5       3.0441      2.00000
      6       4.2994      2.00000
      7       4.5704      2.00000
      8       4.7646      2.00000
      9       5.7884      2.00000
     10       6.2794      2.00486
     11       6.8524      0.21879
     12       7.0463     -0.05456
     13       8.2882     -0.00000
     14       8.7292     -0.00000
     15       9.2619     -0.00000
     16      10.5602     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5235      2.00000
      2      -3.5235      2.00000
      3      -1.7658      2.00000
      4      -1.7658      2.00000
      5       3.7352      2.00000
      6       3.7352      2.00000
      7       5.0367      2.00000
      8       5.0367      2.00000
      9       6.0435      2.00001
     10       6.0435      2.00001
     11       6.6341      1.79512
     12       6.6341      1.79512
     13       7.9002     -0.00000
     14       7.9002     -0.00000
     15       9.8995     -0.00000
     16       9.8995     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2615      2.00000
      2      -3.4829      2.00000
      3      -0.7946      2.00000
      4       0.8771      2.00000
      5       2.1056      2.00000
      6       3.5993      2.00000
      7       3.8460      2.00000
      8       5.1764      2.00000
      9       5.3097      2.00000
     10       6.1004      2.00005
     11       8.3956     -0.00000
     12       8.8565     -0.00000
     13       9.5027     -0.00000
     14      10.2120     -0.00000
     15      10.5958     -0.00000
     16      10.7038     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1441      2.00000
      2      -3.3651      2.00000
      3      -1.0258      2.00000
      4       0.6807      2.00000
      5       2.2156      2.00000
      6       3.0798      2.00000
      7       4.3913      2.00000
      8       4.5930      2.00000
      9       5.8527      2.00000
     10       6.2472      2.00245
     11       8.0503     -0.00000
     12       8.5760     -0.00000
     13       9.3931     -0.00000
     14       9.6580     -0.00000
     15      10.7430     -0.00000
     16      10.8554     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7953      2.00000
      2      -3.0149      2.00000
      3      -1.6854      2.00000
      4       0.0766      2.00000
      5       2.5391      2.00000
      6       2.9237      2.00000
      7       4.1794      2.00000
      8       5.2028      2.00000
      9       5.3927      2.00000
     10       6.6298      1.81634
     11       7.0365     -0.05883
     12       8.1923     -0.00000
     13       8.9186     -0.00000
     14       9.5974     -0.00000
     15      10.6767     -0.00000
     16      11.3245     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2271      2.00000
      2      -2.5763      2.00000
      3      -2.4441      2.00000
      4      -0.7924      2.00000
      5       3.0538      2.00000
      6       3.2757      2.00000
      7       4.3393      2.00000
      8       4.8177      2.00000
      9       5.0065      2.00000
     10       6.1687      2.00036
     11       6.6647      1.62008
     12       8.4016     -0.00000
     13       8.4729     -0.00000
     14       9.3904     -0.00000
     15      10.3605     -0.00000
     16      10.5265     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4672      2.00000
      2      -3.4672      2.00000
      3      -1.6817      2.00000
      4      -1.6817      2.00000
      5       3.6710      2.00000
      6       3.6710      2.00000
      7       4.1168      2.00000
      8       4.1168      2.00000
      9       5.3291      2.00000
     10       5.3291      2.00000
     11       7.3886     -0.00005
     12       7.3886     -0.00005
     13       9.3100     -0.00000
     14       9.3100     -0.00000
     15       9.9865     -0.00000
     16       9.9865     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9909      2.00000
      2      -3.1815      2.00000
      3      -1.6325      2.00000
      4      -0.0302      2.00000
      5       2.3317      2.00000
      6       4.1790      2.00000
      7       4.3544      2.00000
      8       5.5026      2.00000
      9       5.6747      2.00000
     10       6.1809      2.00050
     11       8.3105     -0.00000
     12       8.3430     -0.00000
     13       8.8698     -0.00000
     14       9.5995     -0.00000
     15       9.7934     -0.00000
     16      10.6484     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8766      2.00000
      2      -3.0668      2.00000
      3      -1.6964      2.00000
      4      -0.0669      2.00000
      5       2.4356      2.00000
      6       3.0476      2.00000
      7       4.5608      2.00000
      8       5.3897      2.00000
      9       5.5973      2.00000
     10       6.8092      0.48359
     11       7.2430     -0.00240
     12       8.2385     -0.00000
     13       8.9366     -0.00000
     14       9.8535     -0.00000
     15      10.4564     -0.00000
     16      11.0720     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5392      2.00000
      2      -2.7283      2.00000
      3      -1.9764      2.00000
      4      -0.2717      2.00000
      5       2.2954      2.00000
      6       2.7517      2.00000
      7       3.7050      2.00000
      8       5.0091      2.00000
      9       5.1690      2.00000
     10       6.3416      2.01522
     11       7.1288     -0.02048
     12       8.9312     -0.00000
     13       9.1970     -0.00000
     14      10.1257     -0.00000
     15      10.7766     -0.00000
     16      11.2886     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9984      2.00000
      2      -2.5615      2.00000
      3      -2.1869      2.00000
      4      -0.7844      2.00000
      5       2.2368      2.00000
      6       3.2000      2.00000
      7       3.5533      2.00000
      8       3.8177      2.00000
      9       4.6280      2.00000
     10       5.1305      2.00000
     11       8.1559     -0.00000
     12       9.5792     -0.00000
     13       9.9760     -0.00000
     14      10.1423     -0.00000
     15      10.2461     -0.00000
     16      11.0642     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3025      2.00000
      2      -3.3025      2.00000
      3      -1.4966      2.00000
      4      -1.4966      2.00000
      5       2.7711      2.00000
      6       2.7711      2.00000
      7       3.7790      2.00000
      8       3.7790      2.00000
      9       4.2851      2.00000
     10       4.2851      2.00000
     11       9.2034     -0.00000
     12       9.2034     -0.00000
     13       9.9717     -0.00000
     14       9.9717     -0.00000
     15      10.9757     -0.00000
     16      10.9757     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5758      2.00000
      2      -2.7804      2.00000
      3      -2.4791      2.00000
      4      -0.8710      2.00000
      5       2.7191      2.00000
      6       4.6866      2.00000
      7       4.7518      2.00000
      8       5.2803      2.00000
      9       6.1825      2.00052
     10       7.1297     -0.02021
     11       7.2453     -0.00228
     12       7.3900     -0.00005
     13       8.5738     -0.00000
     14       8.7303     -0.00000
     15       9.3437     -0.00000
     16      10.3093     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4675      2.00000
      2      -2.6750      2.00000
      3      -2.4501      2.00000
      4      -0.8314      2.00000
      5       2.8081      2.00000
      6       3.3952      2.00000
      7       4.7736      2.00000
      8       4.9777      2.00000
      9       5.4902      2.00000
     10       6.7518      0.93898
     11       6.9705     -0.06775
     12       8.6062     -0.00000
     13       9.0647     -0.00000
     14       9.3801     -0.00000
     15      10.2662     -0.00000
     16      10.4648     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1525      2.00000
      2      -2.4787      2.00000
      3      -2.3196      2.00000
      4      -0.7755      2.00000
      5       2.2270      2.00000
      6       3.0796      2.00000
      7       3.7411      2.00000
      8       4.0102      2.00000
      9       4.7343      2.00000
     10       5.3872      2.00000
     11       8.4869     -0.00000
     12       9.3896     -0.00000
     13       9.9983     -0.00000
     14      10.3306     -0.00000
     15      10.7990     -0.00000
     16      10.9014     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6673      2.00000
      2      -2.6453      2.00000
      3      -1.8513      2.00000
      4      -0.8893      2.00000
      5       1.7037      2.00000
      6       2.7116      2.00000
      7       3.1384      2.00000
      8       3.5069      2.00000
      9       4.2247      2.00000
     10       4.5069      2.00000
     11       9.4032     -0.00000
     12       9.8838     -0.00000
     13       9.8949     -0.00000
     14      10.6715     -0.00000
     15      11.0982     -0.00000
     16      11.6011     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1033      2.00000
      2      -3.1033      2.00000
      3      -1.3006      2.00000
      4      -1.3006      2.00000
      5       1.9191      2.00000
      6       1.9191      2.00000
      7       3.2758      2.00000
      8       3.2758      2.00000
      9       4.1222      2.00000
     10       4.1222      2.00000
     11       9.6139     -0.00000
     12       9.6139     -0.00000
     13      10.6993     -0.00000
     14      10.6993     -0.00000
     15      11.0318     -0.00000
     16      11.0318     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2516      2.00000
      2      -3.0208      2.00000
      3      -2.5246      2.00000
      4      -1.2021      2.00000
      5       3.1300      2.00000
      6       4.1713      2.00000
      7       5.0791      2.00000
      8       6.1011      2.00005
      9       6.3939      2.03257
     10       6.4593      2.06153
     11       6.7063      1.31804
     12       7.7904     -0.00000
     13       8.1381     -0.00000
     14       8.1692     -0.00000
     15       9.1873     -0.00000
     16      10.4884     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1492      2.00000
      2      -2.9603      2.00000
      3      -2.4239      2.00000
      4      -1.1431      2.00000
      5       3.1916      2.00000
      6       3.8058      2.00000
      7       4.1926      2.00000
      8       4.8237      2.00000
      9       5.3361      2.00000
     10       6.4316      2.04935
     11       7.6348     -0.00000
     12       8.3086     -0.00000
     13       9.0734     -0.00000
     14       9.4092     -0.00000
     15       9.8916     -0.00000
     16      10.5094     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8564      2.00000
      2      -2.8273      2.00000
      3      -2.1323      2.00000
      4      -1.0137      2.00000
      5       2.4215      2.00000
      6       3.3144      2.00000
      7       3.4527      2.00000
      8       3.9877      2.00000
      9       4.3358      2.00000
     10       4.9680      2.00000
     11       9.2667     -0.00000
     12       9.5934     -0.00000
     13      10.0309     -0.00000
     14      10.3361     -0.00000
     15      10.6296     -0.00000
     16      11.2463     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4287      2.00000
      2      -2.7799      2.00000
      3      -1.6938      2.00000
      4      -0.9790      2.00000
      5       1.6313      2.00000
      6       2.2189      2.00000
      7       3.0967      2.00000
      8       3.6593      2.00000
      9       3.9759      2.00000
     10       4.3394      2.00000
     11       9.2302     -0.00000
     12       9.7509     -0.00000
     13      10.3737     -0.00000
     14      10.8574     -0.00000
     15      11.3359     -0.00000
     16      11.5308     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9999      2.00000
      2      -2.9999      2.00000
      3      -1.2333      2.00000
      4      -1.2333      2.00000
      5       1.5814      2.00000
      6       1.5814      2.00000
      7       3.0691      2.00000
      8       3.0691      2.00000
      9       4.1804      2.00000
     10       4.1804      2.00000
     11       9.2920     -0.00000
     12       9.2920     -0.00000
     13      10.6148     -0.00000
     14      10.6148     -0.00000
     15      12.0353     -0.00000
     16      12.0353     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5191      2.00000
      2      -2.9099      2.00000
      3      -2.5715      2.00000
      4      -0.6496      2.00000
      5       2.9922      2.00000
      6       4.2999      2.00000
      7       4.7480      2.00000
      8       5.4061      2.00000
      9       6.0740      2.00002
     10       6.8866      0.07358
     11       7.1350     -0.01863
     12       7.2497     -0.00207
     13       8.6861     -0.00000
     14       8.7818     -0.00000
     15       9.2523     -0.00000
     16      11.0384     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4118      2.00000
      2      -2.8020      2.00000
      3      -2.5365      2.00000
      4      -0.6244      2.00000
      5       3.0678      2.00000
      6       3.4467      2.00000
      7       4.3366      2.00000
      8       4.9152      2.00000
      9       5.3863      2.00000
     10       6.9109      0.00459
     11       7.1327     -0.01929
     12       8.3875     -0.00000
     13       8.8302     -0.00000
     14       9.0355     -0.00000
     15      10.7431     -0.00000
     16      10.8408     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1004      2.00000
      2      -2.5577      2.00000
      3      -2.4226      2.00000
      4      -0.6238      2.00000
      5       2.2479      2.00000
      6       3.3054      2.00000
      7       3.7183      2.00000
      8       3.8540      2.00000
      9       4.4957      2.00000
     10       5.6120      2.00000
     11       8.6452     -0.00000
     12       9.0356     -0.00000
     13       9.8704     -0.00000
     14      10.2226     -0.00000
     15      10.7300     -0.00000
     16      11.1296     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6243      2.00000
      2      -2.6653      2.00000
      3      -1.9502      2.00000
      4      -0.8445      2.00000
      5       1.6785      2.00000
      6       2.6351      2.00000
      7       3.1834      2.00000
      8       3.7582      2.00000
      9       4.2996      2.00000
     10       4.4563      2.00000
     11       9.2115     -0.00000
     12       9.6009     -0.00000
     13      10.0710     -0.00000
     14      10.5083     -0.00000
     15      11.0164     -0.00000
     16      11.4045     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0818      2.00000
      2      -3.0818      2.00000
      3      -1.3530      2.00000
      4      -1.3530      2.00000
      5       1.8525      2.00000
      6       1.8525      2.00000
      7       3.4752      2.00000
      8       3.4752      2.00000
      9       4.1426      2.00000
     10       4.1426      2.00000
     11       9.3372     -0.00000
     12       9.3372     -0.00000
     13      10.5233     -0.00000
     14      10.5233     -0.00000
     15      11.2620     -0.00000
     16      11.2620     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9443      2.00000
      2      -3.2889      2.00000
      3      -1.7454      2.00000
      4       0.2474      2.00000
      5       2.5479      2.00000
      6       4.2286      2.00000
      7       4.3817      2.00000
      8       5.0154      2.00000
      9       5.5868      2.00000
     10       6.0549      2.00001
     11       8.1979     -0.00000
     12       8.2416     -0.00000
     13       8.4213     -0.00000
     14       9.8759     -0.00000
     15      10.0761     -0.00000
     16      10.9113     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8307      2.00000
      2      -3.1728      2.00000
      3      -1.7941      2.00000
      4       0.1740      2.00000
      5       2.6467      2.00000
      6       3.0685      2.00000
      7       4.4346      2.00000
      8       5.0432      2.00000
      9       5.7085      2.00000
     10       6.6757      1.54696
     11       7.0744     -0.04166
     12       8.4031     -0.00000
     13       8.6378     -0.00000
     14       9.7783     -0.00000
     15      10.7791     -0.00000
     16      11.2322     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.4956      2.00000
      2      -2.8293      2.00000
      3      -2.0290      2.00000
      4      -0.1435      2.00000
      5       2.2650      2.00000
      6       2.9472      2.00000
      7       3.7819      2.00000
      8       4.8018      2.00000
      9       4.9841      2.00000
     10       6.6240      1.84286
     11       7.3060     -0.00053
     12       8.5933     -0.00000
     13       8.8110     -0.00000
     14      10.0685     -0.00000
     15      10.8413     -0.00000
     16      11.5897     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9603      2.00000
      2      -2.5646      2.00000
      3      -2.2757      2.00000
      4      -0.7792      2.00000
      5       2.1504      2.00000
      6       3.3774      2.00000
      7       3.6560      2.00000
      8       3.8144      2.00000
      9       4.5256      2.00000
     10       5.4174      2.00000
     11       8.3753     -0.00000
     12       9.2084     -0.00000
     13       9.5963     -0.00000
     14       9.7619     -0.00000
     15      10.4837     -0.00000
     16      10.9743     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2769      2.00000
      2      -3.2769      2.00000
      3      -1.5578      2.00000
      4      -1.5578      2.00000
      5       2.6611      2.00000
      6       2.6611      2.00000
      7       3.9826      2.00000
      8       3.9826      2.00000
      9       4.4216      2.00000
     10       4.4216      2.00000
     11       9.3660     -0.00000
     12       9.3660     -0.00000
     13       9.7121     -0.00000
     14       9.7121     -0.00000
     15      10.4919     -0.00000
     16      10.4919     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2370      2.00000
      2      -3.5396      2.00000
      3      -0.8851      2.00000
      4       1.1144      2.00000
      5       2.2145      2.00000
      6       3.6670      2.00000
      7       3.8719      2.00000
      8       4.8459      2.00000
      9       5.2640      2.00000
     10       5.9519      2.00000
     11       8.2284     -0.00000
     12       8.8075     -0.00000
     13       9.3658     -0.00000
     14      10.2486     -0.00000
     15      10.6117     -0.00000
     16      10.9614     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1198      2.00000
      2      -3.4211      2.00000
      3      -1.0925      2.00000
      4       0.8509      2.00000
      5       2.3241      2.00000
      6       3.0533      2.00000
      7       4.4769      2.00000
      8       4.6268      2.00000
      9       5.5269      2.00000
     10       6.1345      2.00014
     11       7.9171     -0.00000
     12       8.3372     -0.00000
     13       9.6593     -0.00000
     14       9.7757     -0.00000
     15      10.7897     -0.00000
     16      11.0116     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7720      2.00000
      2      -3.0686      2.00000
      3      -1.7086      2.00000
      4       0.1320      2.00000
      5       2.6412      2.00000
      6       2.8307      2.00000
      7       4.4337      2.00000
      8       5.0755      2.00000
      9       5.4539      2.00000
     10       6.4642      2.06340
     11       6.8644      0.16113
     12       8.4433     -0.00000
     13       8.6976     -0.00000
     14       9.8087     -0.00000
     15      10.4196     -0.00000
     16      10.9752     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2062      2.00000
      2      -2.5725      2.00000
      3      -2.4929      2.00000
      4      -0.8025      2.00000
      5       3.0976      2.00000
      6       3.2011      2.00000
      7       4.5349      2.00000
      8       4.8598      2.00000
      9       4.8899      2.00000
     10       6.4086      2.03885
     11       6.8660      0.15364
     12       8.0849     -0.00000
     13       8.6671     -0.00000
     14       9.2123     -0.00000
     15       9.9045     -0.00000
     16      10.2777     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4515      2.00000
      2      -3.4515      2.00000
      3      -1.7189      2.00000
      4      -1.7189      2.00000
      5       3.7412      2.00000
      6       3.7412      2.00000
      7       3.9589      2.00000
      8       3.9589      2.00000
      9       5.6422      2.00000
     10       5.6422      2.00000
     11       7.6117     -0.00000
     12       7.6117     -0.00000
     13       8.8416     -0.00000
     14       8.8416     -0.00000
     15       9.8237     -0.00000
     16       9.8237     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9494      2.00000
      2      -4.3037      2.00000
      3      -0.0455      2.00000
      4       0.6854      2.00000
      5       3.5554      2.00000
      6       3.6922      2.00000
      7       4.1013      2.00000
      8       4.1618      2.00000
      9       4.6411      2.00000
     10       5.8995      2.00000
     11       7.8942     -0.00000
     12       9.0399     -0.00000
     13       9.7142     -0.00000
     14      10.1160     -0.00000
     15      10.3799     -0.00000
     16      10.9449     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8311      2.00000
      2      -4.1850      2.00000
      3      -0.3870      2.00000
      4       0.3256      2.00000
      5       3.6707      2.00000
      6       3.8042      2.00000
      7       4.2085      2.00000
      8       4.2874      2.00000
      9       4.7837      2.00000
     10       6.0130      2.00000
     11       7.6935     -0.00000
     12       9.2659     -0.00000
     13       9.7081     -0.00000
     14       9.8896     -0.00000
     15       9.9728     -0.00000
     16      10.3581     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4793      2.00000
      2      -3.8317      2.00000
      3      -1.2139      2.00000
      4      -0.5294      2.00000
      5       4.0265      2.00000
      6       4.1493      2.00000
      7       4.5528      2.00000
      8       4.6465      2.00000
      9       5.1635      2.00000
     10       6.3395      2.01470
     11       7.1401     -0.01720
     12       8.3196     -0.00000
     13       8.6809     -0.00000
     14       8.8826     -0.00000
     15       9.2564     -0.00000
     16       9.3651     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9039      2.00000
      2      -3.2534      2.00000
      3      -2.1969      2.00000
      4      -1.5307      2.00000
      5       4.5772      2.00000
      6       4.7184      2.00000
      7       5.0706      2.00000
      8       5.2400      2.00000
      9       5.6545      2.00000
     10       6.3994      2.03484
     11       6.8280      0.35783
     12       7.1680     -0.01076
     13       7.4877     -0.00000
     14       7.7393     -0.00000
     15       8.1566     -0.00000
     16       8.4841     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.1275      2.00000
      2      -3.1275      2.00000
      3      -2.4710      2.00000
      4      -2.4710      2.00000
      5       5.1057      2.00000
      6       5.1057      2.00000
      7       5.5493      2.00000
      8       5.5493      2.00000
      9       5.9180      2.00000
     10       5.9180      2.00000
     11       6.6527      1.69432
     12       6.6527      1.69432
     13       7.2671     -0.00138
     14       7.2671     -0.00138
     15       7.7216     -0.00000
     16       7.7216     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8758      2.00000
      2      -4.1766      2.00000
      3      -0.3698      2.00000
      4       0.1472      2.00000
      5       3.7185      2.00000
      6       3.8738      2.00000
      7       4.1964      2.00000
      8       4.6288      2.00000
      9       4.7889      2.00000
     10       6.0958      2.00004
     11       7.8992     -0.00000
     12       9.1141     -0.00000
     13       9.5912     -0.00000
     14       9.7611     -0.00000
     15       9.8904     -0.00000
     16      10.1885     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7583      2.00000
      2      -4.0592      2.00000
      3      -0.6092      2.00000
      4      -0.0483      2.00000
      5       3.4158      2.00000
      6       3.7797      2.00000
      7       3.9718      2.00000
      8       4.8255      2.00000
      9       5.6201      2.00000
     10       6.2073      2.00097
     11       7.7079     -0.00000
     12       8.5302     -0.00000
     13       8.7896     -0.00000
     14       9.4167     -0.00000
     15      10.0050     -0.00000
     16      10.6640     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4090      2.00000
      2      -3.7106      2.00000
      3      -1.2830      2.00000
      4      -0.6474      2.00000
      5       3.2991      2.00000
      6       3.6289      2.00000
      7       4.1827      2.00000
      8       5.4791      2.00000
      9       6.1824      2.00052
     10       6.5528      2.04065
     11       7.1639     -0.01156
     12       7.2523     -0.00195
     13       7.6547     -0.00000
     14       9.0766     -0.00000
     15       9.8794     -0.00000
     16      10.8639     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8399      2.00000
      2      -3.1433      2.00000
      3      -2.1827      2.00000
      4      -1.5061      2.00000
      5       3.6748      2.00000
      6       3.9368      2.00000
      7       4.6553      2.00000
      8       5.4319      2.00000
      9       5.6497      2.00000
     10       6.2821      2.00513
     11       6.8458      0.25335
     12       7.1168     -0.02442
     13       7.8543     -0.00000
     14       8.4973     -0.00000
     15       8.7554     -0.00000
     16       9.8429     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0782      2.00000
      2      -3.0782      2.00000
      3      -2.3862      2.00000
      4      -2.3862      2.00000
      5       4.3766      2.00000
      6       4.3766      2.00000
      7       4.6653      2.00000
      8       4.6653      2.00000
      9       5.5327      2.00000
     10       5.5327      2.00000
     11       7.5330     -0.00000
     12       7.5330     -0.00000
     13       7.8824     -0.00000
     14       7.8824     -0.00000
     15       8.7695     -0.00000
     16       8.7695     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6159      2.00000
      2      -3.8688      2.00000
      3      -1.1951      2.00000
      4      -0.7533      2.00000
      5       3.9175      2.00000
      6       4.5190      2.00000
      7       4.6454      2.00000
      8       5.1603      2.00000
      9       5.4372      2.00000
     10       6.4512      2.05817
     11       7.4601     -0.00001
     12       8.7376     -0.00000
     13       8.7589     -0.00000
     14       8.9138     -0.00000
     15       9.0298     -0.00000
     16       9.1928     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5013      2.00000
      2      -3.7549      2.00000
      3      -1.2654      2.00000
      4      -0.7898      2.00000
      5       3.3788      2.00000
      6       3.9525      2.00000
      7       4.0729      2.00000
      8       5.8140      2.00000
      9       6.4423      2.05428
     10       6.5808      1.98964
     11       7.3049     -0.00054
     12       7.3891     -0.00005
     13       7.7373     -0.00000
     14       8.8025     -0.00000
     15      10.1908     -0.00000
     16      10.6450     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1628      2.00000
      2      -3.4191      2.00000
      3      -1.5631      2.00000
      4      -0.9927      2.00000
      5       2.6572      2.00000
      6       3.1432      2.00000
      7       4.3176      2.00000
      8       5.4715      2.00000
      9       5.7231      2.00000
     10       6.7866      0.65299
     11       6.9568     -0.06067
     12       7.3702     -0.00009
     13       8.4548     -0.00000
     14       8.7433     -0.00000
     15      11.0646     -0.00000
     16      11.6970     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6197      2.00000
      2      -2.8834      2.00000
      3      -2.1665      2.00000
      4      -1.4992      2.00000
      5       2.6282      2.00000
      6       2.9989      2.00000
      7       4.1182      2.00000
      8       4.4357      2.00000
      9       5.0070      2.00000
     10       6.2583      2.00313
     11       7.3619     -0.00011
     12       8.1691     -0.00000
     13       8.6582     -0.00000
     14       9.5462     -0.00000
     15      10.5028     -0.00000
     16      11.5363     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9188      2.00000
      2      -2.9188      2.00000
      3      -2.2012      2.00000
      4      -2.2012      2.00000
      5       3.1879      2.00000
      6       3.1879      2.00000
      7       3.5058      2.00000
      8       3.5058      2.00000
      9       5.5811      2.00000
     10       5.5811      2.00000
     11       7.8813     -0.00000
     12       7.8813     -0.00000
     13       9.4934     -0.00000
     14       9.4934     -0.00000
     15      10.5830     -0.00000
     16      10.5830     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2087      2.00000
      2      -3.4413      2.00000
      3      -2.0630      2.00000
      4      -1.5936      2.00000
      5       4.2715      2.00000
      6       5.0184      2.00000
      7       5.5087      2.00000
      8       5.6814      2.00000
      9       6.1037      2.00006
     10       6.8231      0.38906
     11       7.0046     -0.06934
     12       7.6502     -0.00000
     13       7.8812     -0.00000
     14       7.9912     -0.00000
     15       8.0759     -0.00000
     16       8.3747     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0999      2.00000
      2      -3.3335      2.00000
      3      -2.0405      2.00000
      4      -1.5549      2.00000
      5       3.7131      2.00000
      6       4.3485      2.00000
      7       4.4259      2.00000
      8       5.8401      2.00000
      9       6.1816      2.00051
     10       6.5689      2.01497
     11       6.9902     -0.07091
     12       7.2274     -0.00337
     13       8.0904     -0.00000
     14       8.2700     -0.00000
     15       9.5726     -0.00000
     16       9.8964     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7829      2.00000
      2      -3.0208      2.00000
      3      -2.0410      2.00000
      4      -1.4994      2.00000
      5       2.5711      2.00000
      6       3.1889      2.00000
      7       4.2560      2.00000
      8       4.6227      2.00000
      9       4.9381      2.00000
     10       6.4690      2.06509
     11       7.2748     -0.00115
     12       8.1312     -0.00000
     13       8.9079     -0.00000
     14       9.8163     -0.00000
     15      11.1795     -0.00000
     16      11.4536     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2932      2.00000
      2      -2.5440      2.00000
      3      -2.2430      2.00000
      4      -1.6074      2.00000
      5       2.0626      2.00000
      6       2.5726      2.00000
      7       3.1267      2.00000
      8       3.5051      2.00000
      9       5.2042      2.00000
     10       6.1886      2.00061
     11       7.6410     -0.00000
     12       8.1884     -0.00000
     13      10.2025     -0.00000
     14      11.1914     -0.00000
     15      11.3630     -0.00000
     16      11.8615     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7198      2.00000
      2      -2.7198      2.00000
      3      -2.0052      2.00000
      4      -2.0052      2.00000
      5       2.3031      2.00000
      6       2.3031      2.00000
      7       2.7269      2.00000
      8       2.7269      2.00000
      9       5.7180      2.00000
     10       5.7180      2.00000
     11       7.9982     -0.00000
     12       7.9982     -0.00000
     13      11.2372     -0.00000
     14      11.2372     -0.00000
     15      11.5787     -0.00000
     16      11.5787     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8694      2.00000
      2      -3.2276      2.00000
      3      -2.5926      2.00000
      4      -1.9215      2.00000
      5       4.6692      2.00000
      6       5.4252      2.00000
      7       5.8142      2.00000
      8       5.9596      2.00000
      9       6.3630      2.02127
     10       6.6391      1.76979
     11       6.9996     -0.07020
     12       7.0716     -0.04291
     13       7.2140     -0.00447
     14       7.5720     -0.00000
     15       7.6257     -0.00000
     16       8.3412     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7666      2.00000
      2      -3.1232      2.00000
      3      -2.5373      2.00000
      4      -1.8644      2.00000
      5       4.0891      2.00000
      6       4.6715      2.00000
      7       4.7891      2.00000
      8       5.1988      2.00000
      9       5.7756      2.00000
     10       6.0717      2.00002
     11       6.9496     -0.05504
     12       7.8732     -0.00000
     13       8.2750     -0.00000
     14       8.6923     -0.00000
     15       8.8041     -0.00000
     16       9.3935     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4725      2.00000
      2      -2.8240      2.00000
      3      -2.4165      2.00000
      4      -1.7390      2.00000
      5       2.7773      2.00000
      6       3.3472      2.00000
      7       3.7118      2.00000
      8       4.2824      2.00000
      9       5.1573      2.00000
     10       6.0540      2.00001
     11       7.2232     -0.00369
     12       8.2259     -0.00000
     13      10.0012     -0.00000
     14      10.4580     -0.00000
     15      10.5701     -0.00000
     16      11.0890     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0422      2.00000
      2      -2.3863      2.00000
      3      -2.3790      2.00000
      4      -1.7013      2.00000
      5       1.9791      2.00000
      6       2.5328      2.00000
      7       2.5949      2.00000
      8       3.1648      2.00000
      9       5.4799      2.00000
     10       6.0336      2.00001
     11       7.5981     -0.00000
     12       8.2101     -0.00000
     13      11.1004     -0.00000
     14      11.5442     -0.00000
     15      11.6827     -0.00000
     16      11.8420     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6089      2.00000
      2      -2.6089      2.00000
      3      -1.9374      2.00000
      4      -1.9374      2.00000
      5       1.9290      2.00000
      6       1.9290      2.00000
      7       2.5047      2.00000
      8       2.5047      2.00000
      9       5.8283      2.00000
     10       5.8283      2.00000
     11       7.9780     -0.00000
     12       7.9780     -0.00000
     13      11.0880     -0.00000
     14      11.0880     -0.00000
     15      12.2972      0.00000
     16      12.2972      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1050      2.00000
      2      -3.5809      2.00000
      3      -2.2340      2.00000
      4      -1.3600      2.00000
      5       4.6435      2.00000
      6       5.1284      2.00000
      7       5.5145      2.00000
      8       5.5456      2.00000
      9       5.9696      2.00000
     10       6.3394      2.01469
     11       6.4757      2.06718
     12       7.4494     -0.00001
     13       7.6283     -0.00000
     14       8.2450     -0.00000
     15       8.5864     -0.00000
     16       8.9654     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.9981      2.00000
      2      -3.4706      2.00000
      3      -2.1994      2.00000
      4      -1.3374      2.00000
      5       3.7998      2.00000
      6       4.2588      2.00000
      7       4.7881      2.00000
      8       5.5722      2.00000
      9       6.0447      2.00001
     10       6.4236      2.04568
     11       6.6382      1.77442
     12       7.3880     -0.00005
     13       7.7917     -0.00000
     14       8.9811     -0.00000
     15       9.3288     -0.00000
     16      10.1988     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6879      2.00000
      2      -3.1490      2.00000
      3      -2.1561      2.00000
      4      -1.3411      2.00000
      5       2.6072      2.00000
      6       3.1306      2.00000
      7       4.1569      2.00000
      8       4.8157      2.00000
      9       5.2699      2.00000
     10       6.0688      2.00002
     11       6.8483      0.24006
     12       8.5088     -0.00000
     13       9.2159     -0.00000
     14       9.5239     -0.00000
     15      11.0246     -0.00000
     16      11.6959     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2150      2.00000
      2      -2.6498      2.00000
      3      -2.2786      2.00000
      4      -1.5593      2.00000
      5       2.0115      2.00000
      6       2.6393      2.00000
      7       2.9593      2.00000
      8       3.7451      2.00000
      9       5.4684      2.00000
     10       6.0422      2.00001
     11       7.2991     -0.00063
     12       8.3330     -0.00000
     13      10.5582     -0.00000
     14      10.7613     -0.00000
     15      11.1190     -0.00000
     16      11.7350     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6807      2.00000
      2      -2.6807      2.00000
      3      -2.0590      2.00000
      4      -2.0590      2.00000
      5       2.1732      2.00000
      6       2.1732      2.00000
      7       2.9077      2.00000
      8       2.9077      2.00000
      9       5.8238      2.00000
     10       5.8238      2.00000
     11       7.8419     -0.00000
     12       7.8419     -0.00000
     13      11.0722     -0.00000
     14      11.0722     -0.00000
     15      11.5888     -0.00000
     16      11.5888     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5298      2.00000
      2      -3.9847      2.00000
      3      -1.3996      2.00000
      4      -0.4702      2.00000
      5       4.2227      2.00000
      6       4.6086      2.00000
      7       4.7951      2.00000
      8       5.0496      2.00000
      9       5.2085      2.00000
     10       6.0613      2.00002
     11       6.8021      0.53490
     12       8.4988     -0.00000
     13       8.5924     -0.00000
     14       9.3612     -0.00000
     15       9.5136     -0.00000
     16       9.6725     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4165      2.00000
      2      -3.8692      2.00000
      3      -1.4422      2.00000
      4      -0.5446      2.00000
      5       3.4141      2.00000
      6       3.9198      2.00000
      7       4.3685      2.00000
      8       5.8677      2.00000
      9       6.1826      2.00052
     10       6.3272      2.01194
     11       6.8359      0.30960
     12       7.1110     -0.02648
     13       7.9665     -0.00000
     14       9.5536     -0.00000
     15      10.0931     -0.00000
     16      10.7786     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0824      2.00000
      2      -3.5277      2.00000
      3      -1.6588      2.00000
      4      -0.8606      2.00000
      5       2.5887      2.00000
      6       3.2307      2.00000
      7       4.6227      2.00000
      8       5.1873      2.00000
      9       6.0751      2.00002
     10       6.4510      2.05807
     11       6.5762      2.00002
     12       7.7021     -0.00000
     13       7.9952     -0.00000
     14       9.1963     -0.00000
     15      11.1790     -0.00000
     16      11.6084     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5495      2.00000
      2      -2.9783      2.00000
      3      -2.1720      2.00000
      4      -1.4923      2.00000
      5       2.4577      2.00000
      6       3.2324      2.00000
      7       3.9155      2.00000
      8       4.7226      2.00000
      9       5.2588      2.00000
     10       6.1856      2.00056
     11       7.0436     -0.05575
     12       8.2802     -0.00000
     13       8.8928     -0.00000
     14       9.1322     -0.00000
     15      10.8630     -0.00000
     16      10.9991     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8719      2.00000
      2      -2.8719      2.00000
      3      -2.2652      2.00000
      4      -2.2652      2.00000
      5       2.9648      2.00000
      6       2.9648      2.00000
      7       3.8177      2.00000
      8       3.8177      2.00000
      9       5.7091      2.00000
     10       5.7091      2.00000
     11       7.6841     -0.00000
     12       7.6841     -0.00000
     13       9.8940     -0.00000
     14       9.8940     -0.00000
     15      10.0520     -0.00000
     16      10.0520     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8303      2.00000
      2      -4.2379      2.00000
      3      -0.5305      2.00000
      4       0.3755      2.00000
      5       3.8506      2.00000
      6       4.0160      2.00000
      7       4.2432      2.00000
      8       4.4542      2.00000
      9       4.7312      2.00000
     10       5.8880      2.00000
     11       7.4555     -0.00001
     12       9.1305     -0.00000
     13       9.6556     -0.00000
     14       9.7687     -0.00000
     15      10.1549     -0.00000
     16      10.4897     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7133      2.00000
      2      -4.1197      2.00000
      3      -0.7281      2.00000
      4       0.1191      2.00000
      5       3.3571      2.00000
      6       3.9017      2.00000
      7       4.0878      2.00000
      8       5.0157      2.00000
      9       5.3564      2.00000
     10       6.0004      2.00000
     11       7.3505     -0.00016
     12       8.2237     -0.00000
     13       9.1903     -0.00000
     14       9.7966     -0.00000
     15      10.1624     -0.00000
     16      10.5565     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3660      2.00000
      2      -3.7685      2.00000
      3      -1.3251      2.00000
      4      -0.5897      2.00000
      5       3.1099      2.00000
      6       3.8884      2.00000
      7       4.3376      2.00000
      8       5.6342      2.00000
      9       6.0136      2.00000
     10       6.3277      2.01206
     11       6.8916      0.05693
     12       7.1236     -0.02213
     13       7.9173     -0.00000
     14       9.2700     -0.00000
     15      10.2137     -0.00000
     16      10.4275     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8013      2.00000
      2      -3.1954      2.00000
      3      -2.1758      2.00000
      4      -1.5159      2.00000
      5       3.4164      2.00000
      6       4.2957      2.00000
      7       4.7958      2.00000
      8       5.1519      2.00000
      9       5.9978      2.00000
     10       6.2334      2.00180
     11       6.9128      0.00049
     12       7.1871     -0.00759
     13       7.4549     -0.00001
     14       8.5080     -0.00000
     15       9.1582     -0.00000
     16       9.3184     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0492      2.00000
      2      -3.0492      2.00000
      3      -2.4255      2.00000
      4      -2.4255      2.00000
      5       4.1312      2.00000
      6       4.1312      2.00000
      7       5.0012      2.00000
      8       5.0012      2.00000
      9       5.6202      2.00000
     10       5.6202      2.00000
     11       7.5397     -0.00000
     12       7.5397     -0.00000
     13       8.0962     -0.00000
     14       8.0962     -0.00000
     15       8.3092     -0.00000
     16       8.3092     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.726 -67.232   0.024  -0.008  -0.000   0.038  -0.013  -0.000
-67.232 116.205  -0.039   0.013   0.000  -0.063   0.021   0.000
  0.024  -0.039   9.178   0.000  -0.000  14.615   0.001  -0.000
 -0.008   0.013   0.000   9.178   0.000   0.001  14.616   0.000
 -0.000   0.000  -0.000   0.000   9.178  -0.000   0.000  14.616
  0.038  -0.063  14.615   0.001  -0.000  23.285   0.001  -0.000
 -0.013   0.021   0.001  14.616   0.000   0.001  23.286   0.000
 -0.000   0.000  -0.000   0.000  14.616  -0.000   0.000  23.285
 -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.005
  0.001  -0.001  -0.001   0.003  -0.000  -0.002   0.005  -0.000
  0.000  -0.001  -0.002  -0.001   0.000  -0.003  -0.002   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.002
  0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.967   0.007  -0.080   0.024   0.000   0.014  -0.004   0.000   0.000  -0.000  -0.004   0.000   0.001
  0.007   0.006   0.037  -0.012  -0.000  -0.009   0.003   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.080   0.037   2.656  -0.011  -0.000  -0.675  -0.005   0.000   0.000  -0.007  -0.035   0.000  -0.008
  0.024  -0.012  -0.011   2.468   0.000  -0.005  -0.603   0.000   0.000   0.031  -0.023   0.000  -0.003
  0.000  -0.000   0.000   0.000   2.635   0.000   0.000  -0.661   0.091   0.000   0.000  -0.012   0.000
  0.014  -0.009  -0.675  -0.005   0.000   0.201   0.002  -0.000   0.000   0.002   0.009   0.000   0.002
 -0.004   0.003  -0.005  -0.603   0.000   0.002   0.175   0.000   0.000  -0.008   0.006   0.000   0.001
  0.000   0.000   0.000   0.000  -0.661   0.000   0.000   0.197  -0.023   0.000   0.000   0.003  -0.000
  0.000   0.000   0.000  -0.000   0.091   0.000   0.000  -0.023   0.020   0.000  -0.000  -0.001   0.000
 -0.000   0.000  -0.007   0.031   0.000   0.002  -0.008   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.004   0.000  -0.035  -0.023   0.000   0.009   0.006   0.000  -0.000   0.003   0.021   0.000   0.000
  0.000   0.000   0.000   0.000  -0.012   0.000   0.000   0.003  -0.001  -0.000   0.000   0.005   0.000
  0.001  -0.000  -0.008  -0.003   0.000   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.72333    -7.72333    -7.72333
  Ewald    -213.28166  -215.53346  -220.55248     0.00000     3.35405     0.00000
  Hartree     8.73399     6.59305     8.12064    -0.00000     0.95483    -0.00000
  E(xc)     -80.00271   -79.90825   -79.80623     0.00000     0.07574    -0.00000
  Local    -103.77371   -99.13760   -97.00883     0.00000    -3.81847     0.00000
  n-local   331.25841   330.85571   329.67307    -0.11073    -0.44023    -1.12013
  augment   -68.64220   -68.42975   -68.53851     0.00000     0.17443     0.00000
  Kinetic   133.63340   132.64962   135.74598     0.79407    -0.80029     0.28726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20220    -0.63401    -0.08969     0.00000    -0.49995     0.00000
  in kB       2.62375    -8.22704    -1.16379     0.00000    -6.48748     0.00000
  external pressure =       -2.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      123.47
      direct lattice vectors                 reciprocal lattice vectors
     4.290623447  0.000000000  0.000000000     0.233066363  0.000000000  0.000000000
     0.000000000  4.570744565 -0.316805342     0.000000000  0.216750987 -0.029313287
     0.000000000  0.843538091  6.237366468     0.000000000  0.011009113  0.158835207

  length of vectors
     4.290623447  4.581710543  6.294147835     0.233066363  0.218724162  0.159216279


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.336E-13 0.796E+01 -.332E+01   0.507E-14 -.112E+02 0.439E+01   -.694E-17 0.323E+01 -.101E+01   0.169E-15 0.163E-02 -.722E-03
   -.216E-13 -.690E+01 -.145E+01   -.369E-14 0.928E+01 0.185E+01   -.694E-17 -.230E+01 -.368E+00   -.355E-15 -.163E-02 -.281E-03
   -.326E-13 0.690E+01 0.145E+01   -.186E-14 -.928E+01 -.185E+01   0.694E-17 0.230E+01 0.368E+00   -.102E-15 0.163E-02 0.281E-03
   -.184E-13 -.796E+01 0.332E+01   0.108E-14 0.112E+02 -.439E+01   0.694E-17 -.323E+01 0.101E+01   -.634E-15 -.163E-02 0.722E-03
 -----------------------------------------------------------------------------------------------
   -.106E-12 0.224E-05 0.164E-04   0.603E-15 0.000E+00 0.000E+00   0.000E+00 -.444E-15 0.000E+00   -.922E-15 0.265E-09 0.467E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.21797      4.00890      4.44479         0.000000     -0.029245      0.057904
      1.07266      1.48328      4.58698         0.000000      0.078561      0.024853
      3.21797      3.93100      1.33358         0.000000     -0.078561     -0.024853
      1.07266      1.40539      1.47577         0.000000      0.029245     -0.057904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.28196428 eV

  energy  without entropy=      -16.28219998  energy(sigma->0) =      -16.28204285
 
 d Force = 0.1288378E-01[ 0.951E-02, 0.163E-01]  d Energy =-0.2417105E-02 0.153E-01
 d Force = 0.1366730E+01[ 0.128E+01, 0.145E+01]  d Ewald  = 0.4131783E+01-0.277E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    5.7165: real time    5.7685


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8894: real time    0.8911
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9041: real time    0.9112

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.1037350E-02  (-0.2495721E+00)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1962786 magnetization 

 Broyden mixing:
  rms(total) = 0.50798E-01    rms(broyden)= 0.50793E-01
  rms(prec ) = 0.84487E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.03356216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.69764711
  PAW double counting   =      1127.83120452     -912.19817934
  entropy T*S    EENTRO =         0.00033918
  eigenvalues    EBANDS =        30.42501173
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28299927 eV

  energy without entropy =      -16.28333846  energy(sigma->0) =      -16.28311233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9666: real time    0.9673
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9898

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.5830549E-02  (-0.8160884E-02)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.2009758 magnetization 

 Broyden mixing:
  rms(total) = 0.31082E-01    rms(broyden)= 0.31082E-01
  rms(prec ) = 0.54324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1898
  1.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.22666939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70949793
  PAW double counting   =      1136.33793120     -920.70870426
  entropy T*S    EENTRO =         0.00037149
  eigenvalues    EBANDS =        30.62790514
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28882982 eV

  energy without entropy =      -16.28920131  energy(sigma->0) =      -16.28895365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0115
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.9553: real time    0.9566
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9689: real time    0.9797

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.1189771E-02  (-0.2559203E-03)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1961793 magnetization 

 Broyden mixing:
  rms(total) = 0.11189E-01    rms(broyden)= 0.11189E-01
  rms(prec ) = 0.19338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
  0.9722  2.4495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.44527226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.72683542
  PAW double counting   =      1129.64480103     -914.02087261
  entropy T*S    EENTRO =         0.00038985
  eigenvalues    EBANDS =        30.87031544
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28764005 eV

  energy without entropy =      -16.28802990  energy(sigma->0) =      -16.28777000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9721: real time    0.9733
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    0.9968

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.5316089E-04  (-0.5052022E-04)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1939566 magnetization 

 Broyden mixing:
  rms(total) = 0.39091E-02    rms(broyden)= 0.39091E-02
  rms(prec ) = 0.44580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9204
  1.0391  2.6765  2.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.55165404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73457046
  PAW double counting   =      1128.13409417     -912.50910379
  entropy T*S    EENTRO =         0.00039776
  eigenvalues    EBANDS =        30.98341556
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28758689 eV

  energy without entropy =      -16.28798465  energy(sigma->0) =      -16.28771948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9277: real time    0.9290
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9416: real time    0.9517

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.1022464E-04  (-0.3396288E-05)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1941618 magnetization 

 Broyden mixing:
  rms(total) = 0.64174E-03    rms(broyden)= 0.64174E-03
  rms(prec ) = 0.78784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  1.0504  1.0504  2.6547  2.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.54555139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73356690
  PAW double counting   =      1131.96808268     -916.33862123
  entropy T*S    EENTRO =         0.00039630
  eigenvalues    EBANDS =        30.97182950
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28759712 eV

  energy without entropy =      -16.28799342  energy(sigma->0) =      -16.28772922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6880: real time    0.6889
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6926: real time    0.7030

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1171815E-05  (-0.2285228E-06)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1941618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.66529051
  Ewald energy   TEWEN  =      -646.74765913
  -Hartree energ DENC   =       -24.54396173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.73307077
  PAW double counting   =      1132.46366467     -916.83370098
  entropy T*S    EENTRO =         0.00039601
  eigenvalues    EBANDS =        30.96924059
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28759829 eV

  energy without entropy =      -16.28799430  energy(sigma->0) =      -16.28773029


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.2173       2 -86.2875       3 -86.2875       4 -86.2173
 
 
 
 E-fermi :   6.6865     XC(G=0):  -9.4232     alpha+bet :-11.5105


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5491      2.00000
      2      -3.3363      2.00000
      3      -0.6549      2.00000
      4       1.3051      2.00000
      5       1.7699      2.00000
      6       3.2188      2.00000
      7       3.5314      2.00000
      8       4.7786      2.00000
      9       5.2997      2.00000
     10       5.3174      2.00000
     11       8.4310     -0.00000
     12       9.6153     -0.00000
     13       9.8510     -0.00000
     14      10.5085     -0.00000
     15      10.7398     -0.00000
     16      10.7737     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4309      2.00000
      2      -3.2168      2.00000
      3      -0.9951      2.00000
      4       1.3486      2.00000
      5       1.4724      2.00000
      6       3.3056      2.00000
      7       3.6029      2.00000
      8       4.9021      2.00000
      9       5.1596      2.00000
     10       5.4830      2.00000
     11       8.7135     -0.00000
     12       9.1371     -0.00000
     13       9.7188     -0.00000
     14      10.1463     -0.00000
     15      10.6574     -0.00000
     16      10.8534     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0794      2.00000
      2      -2.8608      2.00000
      3      -1.8193      2.00000
      4       0.5051      2.00000
      5       1.7618      2.00000
      6       3.6549      2.00000
      7       3.8786      2.00000
      8       4.5352      2.00000
      9       5.4109      2.00000
     10       5.9004      2.00000
     11       7.8811     -0.00000
     12       7.9819     -0.00000
     13       9.8844     -0.00000
     14       9.9507     -0.00000
     15      10.0587     -0.00000
     16      11.0360     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5045      2.00000
      2      -2.8001      2.00000
      3      -2.2766      2.00000
      4      -0.5248      2.00000
      5       2.2951      2.00000
      6       3.7792      2.00000
      7       4.2488      2.00000
      8       4.3786      2.00000
      9       5.9773      2.00001
     10       6.2850      2.01559
     11       6.8343      0.05443
     12       6.8492      0.01327
     13       8.7445     -0.00000
     14       8.9030     -0.00000
     15      10.4881     -0.00000
     16      11.2742     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7289      2.00000
      2      -3.7289      2.00000
      3      -1.4839      2.00000
      4      -1.4839      2.00000
      5       2.9926      2.00000
      6       2.9926      2.00000
      7       4.7543      2.00000
      8       4.7543      2.00000
      9       5.9183      2.00000
     10       5.9183      2.00000
     11       6.7814      0.28855
     12       6.7814      0.28855
     13       8.2263     -0.00000
     14       8.2263     -0.00000
     15      11.0140     -0.00000
     16      11.0140     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4557      2.00000
      2      -3.2444      2.00000
      3      -1.0484      2.00000
      4       1.3039      2.00000
      5       1.4467      2.00000
      6       3.5116      2.00000
      7       3.6457      2.00000
      8       5.0254      2.00000
      9       5.3370      2.00000
     10       5.4153      2.00000
     11       8.5021     -0.00000
     12       9.2280     -0.00000
     13       9.6949     -0.00000
     14      10.2241     -0.00000
     15      10.6931     -0.00000
     16      10.7894     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3386      2.00000
      2      -3.1256      2.00000
      3      -1.2679      2.00000
      4       1.0917      2.00000
      5       1.5272      2.00000
      6       2.9187      2.00000
      7       4.3640      2.00000
      8       4.6539      2.00000
      9       4.9381      2.00000
     10       6.2348      2.00636
     11       7.7877     -0.00000
     12       9.3998     -0.00000
     13       9.7563     -0.00000
     14       9.8153     -0.00000
     15      10.4967     -0.00000
     16      10.7462     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9904      2.00000
      2      -2.7723      2.00000
      3      -1.9059      2.00000
      4       0.4160      2.00000
      5       1.8467      2.00000
      6       2.7073      2.00000
      7       4.4053      2.00000
      8       4.5695      2.00000
      9       5.0294      2.00000
     10       6.4357      2.07066
     11       7.0344     -0.03373
     12       8.6508     -0.00000
     13       9.4596     -0.00000
     14       9.9700     -0.00000
     15      10.2998     -0.00000
     16      11.2134     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4238      2.00000
      2      -2.7827      2.00000
      3      -2.1949      2.00000
      4      -0.5036      2.00000
      5       2.3661      2.00000
      6       3.0197      2.00000
      7       3.7780      2.00000
      8       4.6717      2.00000
      9       4.9352      2.00000
     10       6.2434      2.00750
     11       6.8185      0.10960
     12       8.3787     -0.00000
     13       8.5500     -0.00000
     14      10.1586     -0.00000
     15      10.4323     -0.00000
     16      10.5896     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6670      2.00000
      2      -3.6670      2.00000
      3      -1.4191      2.00000
      4      -1.4191      2.00000
      5       3.0365      2.00000
      6       3.0365      2.00000
      7       3.7377      2.00000
      8       3.7377      2.00000
      9       5.6693      2.00000
     10       5.6693      2.00000
     11       7.3164     -0.00008
     12       7.3164     -0.00008
     13       9.3674     -0.00000
     14       9.3674     -0.00000
     15      10.6076     -0.00000
     16      10.6076     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1858      2.00000
      2      -2.9816      2.00000
      3      -1.8690      2.00000
      4       0.4594      2.00000
      5       1.6827      2.00000
      6       3.9760      2.00000
      7       4.2374      2.00000
      8       4.4863      2.00000
      9       5.7459      2.00000
     10       6.2588      2.00996
     11       8.0582     -0.00000
     12       8.0929     -0.00000
     13       9.9142     -0.00000
     14       9.9503     -0.00000
     15      10.0346     -0.00000
     16      10.7956     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0717      2.00000
      2      -2.8653      2.00000
      3      -1.9292      2.00000
      4       0.3982      2.00000
      5       1.7867      2.00000
      6       2.8779      2.00000
      7       4.4080      2.00000
      8       4.7176      2.00000
      9       5.3733      2.00000
     10       6.5829      1.75986
     11       7.2840     -0.00020
     12       8.6778     -0.00000
     13       9.5389     -0.00000
     14       9.9276     -0.00000
     15      10.3917     -0.00000
     16      11.0867     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7350      2.00000
      2      -2.5223      2.00000
      3      -2.1962      2.00000
      4       0.1162      2.00000
      5       2.0904      2.00000
      6       2.1255      2.00000
      7       3.9223      2.00000
      8       4.2096      2.00000
      9       4.7565      2.00000
     10       6.6180      1.54365
     11       7.0970     -0.01345
     12       9.0201     -0.00000
     13       9.5255     -0.00000
     14      10.3286     -0.00000
     15      10.5537     -0.00000
     16      11.9896     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1959      2.00000
      2      -2.7710      2.00000
      3      -1.9649      2.00000
      4      -0.4832      2.00000
      5       2.0373      2.00000
      6       2.5651      2.00000
      7       3.5139      2.00000
      8       3.7180      2.00000
      9       3.9449      2.00000
     10       5.4896      2.00000
     11       8.0623     -0.00000
     12       9.3777     -0.00000
     13      10.0617     -0.00000
     14      10.1268     -0.00000
     15      10.3179     -0.00000
     16      11.3681     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5037      2.00000
      2      -3.5037      2.00000
      3      -1.2486      2.00000
      4      -1.2486      2.00000
      5       2.5575      2.00000
      6       2.5575      2.00000
      7       3.1533      2.00000
      8       3.1533      2.00000
      9       4.5079      2.00000
     10       4.5079      2.00000
     11       9.1051     -0.00000
     12       9.1051     -0.00000
     13       9.7233     -0.00000
     14       9.7233     -0.00000
     15      11.1155     -0.00000
     16      11.1155     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.7923      2.00000
      2      -2.7618      2.00000
      3      -2.5239      2.00000
      4      -0.3874      2.00000
      5       2.0849      2.00000
      6       3.8054      2.00000
      7       4.4570      2.00000
      8       5.1030      2.00000
      9       6.2038      2.00338
     10       7.0642     -0.02253
     11       7.0706     -0.02050
     12       7.2783     -0.00023
     13       8.9326     -0.00000
     14       9.2420     -0.00000
     15      10.2131     -0.00000
     16      11.2570     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6839      2.00000
      2      -2.7121      2.00000
      3      -2.4383      2.00000
      4      -0.3586      2.00000
      5       2.1784      2.00000
      6       3.1994      2.00000
      7       3.8118      2.00000
      8       5.0249      2.00000
      9       5.2879      2.00000
     10       6.6785      1.06793
     11       7.2281     -0.00087
     12       8.7112     -0.00000
     13       8.9192     -0.00000
     14      10.0847     -0.00000
     15      10.6843     -0.00000
     16      10.8114     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3682      2.00000
      2      -2.6732      2.00000
      3      -2.1465      2.00000
      4      -0.3472      2.00000
      5       2.0539      2.00000
      6       2.4451      2.00000
      7       3.7113      2.00000
      8       3.7750      2.00000
      9       3.9751      2.00000
     10       5.7466      2.00000
     11       8.3600     -0.00000
     12       9.3888     -0.00000
     13      10.3000     -0.00000
     14      10.4329     -0.00000
     15      10.5497     -0.00000
     16      11.3289     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8816      2.00000
      2      -2.8524      2.00000
      3      -1.6514      2.00000
      4      -0.5525      2.00000
      5       1.5357      2.00000
      6       2.5443      2.00000
      7       2.8409      2.00000
      8       3.3789      2.00000
      9       3.6404      2.00000
     10       4.5161      2.00000
     11       8.9380     -0.00000
     12       9.6620     -0.00000
     13       9.7713     -0.00000
     14      11.3550     -0.00000
     15      11.4101     -0.00000
     16      11.7270     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.3150      2.00000
      2      -3.3150      2.00000
      3      -1.0530      2.00000
      4      -1.0530      2.00000
      5       1.7473      2.00000
      6       1.7473      2.00000
      7       3.2654      2.00000
      8       3.2654      2.00000
      9       3.6718      2.00000
     10       3.6718      2.00000
     11       9.0562     -0.00000
     12       9.0562     -0.00000
     13      10.8656     -0.00000
     14      10.8656     -0.00000
     15      11.7296     -0.00000
     16      11.7296     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5306      2.00000
      2      -3.1305      2.00000
      3      -2.3205      2.00000
      4      -0.8026      2.00000
      5       2.3733      2.00000
      6       3.4120      2.00000
      7       4.7770      2.00000
      8       5.8633      2.00000
      9       6.2534      2.00904
     10       6.3549      2.04083
     11       6.7035      0.85677
     12       8.1814     -0.00000
     13       8.3430     -0.00000
     14       8.4323     -0.00000
     15      10.3736     -0.00000
     16      11.4791     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4267      2.00000
      2      -3.0763      2.00000
      3      -2.2172      2.00000
      4      -0.7471      2.00000
      5       2.4574      2.00000
      6       3.4410      2.00000
      7       3.5171      2.00000
      8       4.6761      2.00000
      9       5.4446      2.00000
     10       6.7068      0.82896
     11       7.3825     -0.00001
     12       8.1602     -0.00000
     13       9.5217     -0.00000
     14      10.1053     -0.00000
     15      10.1860     -0.00000
     16      11.1923     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.1283      2.00000
      2      -2.9640      2.00000
      3      -1.9179      2.00000
      4      -0.6339      2.00000
      5       2.2016      2.00000
      6       2.6914      2.00000
      7       3.2329      2.00000
      8       3.5115      2.00000
      9       4.1120      2.00000
     10       5.2415      2.00000
     11       9.3710     -0.00000
     12       9.4549     -0.00000
     13       9.8460     -0.00000
     14      10.2408     -0.00000
     15      11.2287     -0.00000
     16      11.4431     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6865      2.00000
      2      -2.9576      2.00000
      3      -1.4633      2.00000
      4      -0.6439      2.00000
      5       1.4522      2.00000
      6       2.1166      2.00000
      7       3.0080      2.00000
      8       3.3338      2.00000
      9       3.4989      2.00000
     10       4.0735      2.00000
     11       8.8606     -0.00000
     12       9.3281     -0.00000
     13      11.0913     -0.00000
     14      11.1826     -0.00000
     15      11.4726     -0.00000
     16      11.9806     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2267      2.00000
      2      -3.2267      2.00000
      3      -0.9630      2.00000
      4      -0.9630      2.00000
      5       1.4551      2.00000
      6       1.4551      2.00000
      7       3.2501      2.00000
      8       3.2501      2.00000
      9       3.4253      2.00000
     10       3.4253      2.00000
     11       8.8125     -0.00000
     12       8.8125     -0.00000
     13      11.7504     -0.00000
     14      11.7504     -0.00000
     15      11.8157     -0.00000
     16      11.8157     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4139      2.00000
      2      -3.6949      2.00000
      3      -0.5175      2.00000
      4       1.3454      2.00000
      5       1.9965      2.00000
      6       3.2405      2.00000
      7       3.6570      2.00000
      8       4.5722      2.00000
      9       5.0646      2.00000
     10       6.1244      2.00052
     11       8.1196     -0.00000
     12       8.5366     -0.00000
     13       9.9719     -0.00000
     14      10.1749     -0.00000
     15      10.8258     -0.00000
     16      11.0904     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2958      2.00000
      2      -3.5758      2.00000
      3      -0.8580      2.00000
      4       0.9810      2.00000
      5       2.1065      2.00000
      6       3.3593      2.00000
      7       3.7306      2.00000
      8       4.7247      2.00000
      9       5.1815      2.00000
     10       5.9503      2.00000
     11       8.2255     -0.00000
     12       8.8284     -0.00000
     13       9.2753     -0.00000
     14      10.2284     -0.00000
     15      10.3805     -0.00000
     16      10.8148     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9441      2.00000
      2      -3.2212      2.00000
      3      -1.6829      2.00000
      4       0.1112      2.00000
      5       2.4374      2.00000
      6       3.7303      2.00000
      7       4.0112      2.00000
      8       5.0884      2.00000
      9       5.2483      2.00000
     10       5.7469      2.00000
     11       7.9755     -0.00000
     12       8.1158     -0.00000
     13       8.5851     -0.00000
     14       9.5776     -0.00000
     15       9.7207     -0.00000
     16      10.8065     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3691      2.00000
      2      -2.6660      2.00000
      3      -2.6382      2.00000
      4      -0.9036      2.00000
      5       2.9707      2.00000
      6       4.2275      2.00000
      7       4.4799      2.00000
      8       4.6318      2.00000
      9       5.7464      2.00000
     10       6.1000      2.00027
     11       6.8672     -0.02397
     12       6.9578     -0.06647
     13       8.3842     -0.00000
     14       8.5852     -0.00000
     15       9.1461     -0.00000
     16      10.4699     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5934      2.00000
      2      -3.5934      2.00000
      3      -1.8528      2.00000
      4      -1.8528      2.00000
      5       3.6603      2.00000
      6       3.6603      2.00000
      7       4.8918      2.00000
      8       4.8918      2.00000
      9       5.9758      2.00001
     10       5.9758      2.00001
     11       6.5874      1.73553
     12       6.5874      1.73553
     13       7.8837     -0.00000
     14       7.8837     -0.00000
     15       9.7883     -0.00000
     16       9.7883     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3251      2.00000
      2      -3.5922      2.00000
      3      -0.8948      2.00000
      4       0.8837      2.00000
      5       2.0635      2.00000
      6       3.5694      2.00000
      7       3.7667      2.00000
      8       5.0405      2.00000
      9       5.1879      2.00000
     10       5.9537      2.00000
     11       8.2259     -0.00000
     12       8.6344     -0.00000
     13       9.3779     -0.00000
     14      10.1128     -0.00000
     15      10.6031     -0.00000
     16      10.7176     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2078      2.00000
      2      -3.4741      2.00000
      3      -1.1190      2.00000
      4       0.6628      2.00000
      5       2.1740      2.00000
      6       3.0089      2.00000
      7       4.3554      2.00000
      8       4.5223      2.00000
      9       5.6454      2.00000
     10       6.1251      2.00053
     11       7.9235     -0.00000
     12       8.3774     -0.00000
     13       9.4097     -0.00000
     14       9.5380     -0.00000
     15      10.7087     -0.00000
     16      10.8953     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8594      2.00000
      2      -3.1228      2.00000
      3      -1.7654      2.00000
      4       0.0146      2.00000
      5       2.4976      2.00000
      6       2.8253      2.00000
      7       4.2017      2.00000
      8       5.0911      2.00000
      9       5.2629      2.00000
     10       6.4851      2.05165
     11       6.9327     -0.07090
     12       8.2522     -0.00000
     13       8.7348     -0.00000
     14       9.5504     -0.00000
     15      10.5124     -0.00000
     16      11.1636     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2922      2.00000
      2      -2.6477      2.00000
      3      -2.5496      2.00000
      4      -0.8812      2.00000
      5       3.0075      2.00000
      6       3.1599      2.00000
      7       4.3653      2.00000
      8       4.7309      2.00000
      9       4.8426      2.00000
     10       6.1371      2.00072
     11       6.6922      0.95178
     12       8.2843     -0.00000
     13       8.4541     -0.00000
     14       9.2152     -0.00000
     15      10.1319     -0.00000
     16      10.4090     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5343      2.00000
      2      -3.5343      2.00000
      3      -1.7821      2.00000
      4      -1.7821      2.00000
      5       3.6112      2.00000
      6       3.6112      2.00000
      7       3.9881      2.00000
      8       3.9881      2.00000
      9       5.3422      2.00000
     10       5.3422      2.00000
     11       7.3896     -0.00001
     12       7.3896     -0.00001
     13       9.1248     -0.00000
     14       9.1248     -0.00000
     15       9.8330     -0.00000
     16       9.8330     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0592      2.00000
      2      -3.3176      2.00000
      3      -1.7142      2.00000
      4       0.0117      2.00000
      5       2.3139      2.00000
      6       4.0929      2.00000
      7       4.3144      2.00000
      8       5.2600      2.00000
      9       5.5255      2.00000
     10       6.0735      2.00013
     11       8.1437     -0.00000
     12       8.2458     -0.00000
     13       8.5961     -0.00000
     14       9.6418     -0.00000
     15       9.7485     -0.00000
     16      10.7639     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9450      2.00000
      2      -3.2022      2.00000
      3      -1.7772      2.00000
      4      -0.0412      2.00000
      5       2.4170      2.00000
      6       2.9808      2.00000
      7       4.4504      2.00000
      8       5.1978      2.00000
      9       5.5025      2.00000
     10       6.7135      0.77387
     11       7.0972     -0.01341
     12       8.2608     -0.00000
     13       8.7147     -0.00000
     14       9.6710     -0.00000
     15      10.5051     -0.00000
     16      11.0261     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6078      2.00000
      2      -2.8610      2.00000
      3      -2.0537      2.00000
      4      -0.2957      2.00000
      5       2.2223      2.00000
      6       2.7290      2.00000
      7       3.6623      2.00000
      8       4.8665      2.00000
      9       5.0208      2.00000
     10       6.3394      2.03405
     11       7.1249     -0.00819
     12       8.7727     -0.00000
     13       8.9654     -0.00000
     14      10.0357     -0.00000
     15      10.6475     -0.00000
     16      11.2960     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0675      2.00000
      2      -2.6345      2.00000
      3      -2.3134      2.00000
      4      -0.8648      2.00000
      5       2.1519      2.00000
      6       3.1723      2.00000
      7       3.5766      2.00000
      8       3.7112      2.00000
      9       4.5126      2.00000
     10       5.1515      2.00000
     11       8.1354     -0.00000
     12       9.3452     -0.00000
     13       9.8258     -0.00000
     14       9.9303     -0.00000
     15      10.2093     -0.00000
     16      10.9192     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3728      2.00000
      2      -3.3728      2.00000
      3      -1.6092      2.00000
      4      -1.6092      2.00000
      5       2.6775      2.00000
      6       2.6775      2.00000
      7       3.7921      2.00000
      8       3.7921      2.00000
      9       4.2425      2.00000
     10       4.2425      2.00000
     11       9.1674     -0.00000
     12       9.1674     -0.00000
     13       9.7868     -0.00000
     14       9.7868     -0.00000
     15      10.7125     -0.00000
     16      10.7125     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6675      2.00000
      2      -2.9457      2.00000
      3      -2.5205      2.00000
      4      -0.8156      2.00000
      5       2.7028      2.00000
      6       4.5671      2.00000
      7       4.5718      2.00000
      8       5.2257      2.00000
      9       5.9953      2.00001
     10       6.9707     -0.06195
     11       7.2022     -0.00162
     12       7.2448     -0.00057
     13       8.6301     -0.00000
     14       8.6772     -0.00000
     15       9.1400     -0.00000
     16      10.4360     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5589      2.00000
      2      -2.8369      2.00000
      3      -2.4962      2.00000
      4      -0.7855      2.00000
      5       2.7904      2.00000
      6       3.3128      2.00000
      7       4.5757      2.00000
      8       4.8383      2.00000
      9       5.3989      2.00000
     10       6.7218      0.70672
     11       6.9629     -0.06482
     12       8.4474     -0.00000
     13       8.9241     -0.00000
     14       9.1556     -0.00000
     15      10.3313     -0.00000
     16      10.4858     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2424      2.00000
      2      -2.5639      2.00000
      3      -2.4467      2.00000
      4      -0.7644      2.00000
      5       2.1522      2.00000
      6       3.0608      2.00000
      7       3.6344      2.00000
      8       3.9255      2.00000
      9       4.5879      2.00000
     10       5.4140      2.00000
     11       8.4388     -0.00000
     12       9.1744     -0.00000
     13       9.9338     -0.00000
     14      10.1587     -0.00000
     15      10.6786     -0.00000
     16      10.8615     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7540      2.00000
      2      -2.7128      2.00000
      3      -1.9980      2.00000
      4      -0.9436      2.00000
      5       1.6379      2.00000
      6       2.6516      2.00000
      7       3.1037      2.00000
      8       3.4939      2.00000
      9       4.2211      2.00000
     10       4.3913      2.00000
     11       9.2500     -0.00000
     12       9.7210     -0.00000
     13       9.8429     -0.00000
     14      10.5198     -0.00000
     15      10.9711     -0.00000
     16      11.5045     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1833      2.00000
      2      -3.1833      2.00000
      3      -1.4164      2.00000
      4      -1.4164      2.00000
      5       1.8598      2.00000
      6       1.8598      2.00000
      7       3.3073      2.00000
      8       3.3073      2.00000
      9       4.0317      2.00000
     10       4.0317      2.00000
     11       9.4463     -0.00000
     12       9.4463     -0.00000
     13      10.5342     -0.00000
     14      10.5342     -0.00000
     15      10.9982     -0.00000
     16      10.9982     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.3968      2.00000
      2      -3.0109      2.00000
      3      -2.6569      2.00000
      4      -1.1899      2.00000
      5       3.0285      2.00000
      6       4.1186      2.00000
      7       4.9010      2.00000
      8       5.9984      2.00001
      9       6.2421      2.00731
     10       6.3808      2.05273
     11       6.7102      0.80101
     12       7.7501     -0.00000
     13       8.0288     -0.00000
     14       8.1639     -0.00000
     15       9.1495     -0.00000
     16      10.3202     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2928      2.00000
      2      -2.9510      2.00000
      3      -2.5600      2.00000
      4      -1.1362      2.00000
      5       3.0936      2.00000
      6       3.6618      2.00000
      7       4.1374      2.00000
      8       4.7964      2.00000
      9       5.2050      2.00000
     10       6.4140      2.06610
     11       7.5034     -0.00000
     12       8.2554     -0.00000
     13       8.9994     -0.00000
     14       9.3660     -0.00000
     15       9.8017     -0.00000
     16      10.3506     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.9940      2.00000
      2      -2.8297      2.00000
      3      -2.2723      2.00000
      4      -1.0265      2.00000
      5       2.3043      2.00000
      6       3.3013      2.00000
      7       3.3975      2.00000
      8       3.8229      2.00000
      9       4.2839      2.00000
     10       4.9571      2.00000
     11       9.1977     -0.00000
     12       9.4598     -0.00000
     13       9.9967     -0.00000
     14      10.1858     -0.00000
     15      10.5331     -0.00000
     16      11.1657     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5518      2.00000
      2      -2.8209      2.00000
      3      -1.8249      2.00000
      4      -1.0329      2.00000
      5       1.5549      2.00000
      6       2.2152      2.00000
      7       3.0407      2.00000
      8       3.5929      2.00000
      9       3.9084      2.00000
     10       4.2608      2.00000
     11       9.1492     -0.00000
     12       9.6653     -0.00000
     13      10.2939     -0.00000
     14      10.7536     -0.00000
     15      11.2911     -0.00000
     16      11.3485     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0911      2.00000
      2      -3.0911      2.00000
      3      -1.3355      2.00000
      4      -1.3355      2.00000
      5       1.5520      2.00000
      6       1.5520      2.00000
      7       3.0410      2.00000
      8       3.0410      2.00000
      9       4.0826      2.00000
     10       4.0826      2.00000
     11       9.2111     -0.00000
     12       9.2111     -0.00000
     13      10.5308     -0.00000
     14      10.5308     -0.00000
     15      11.9233     -0.00000
     16      11.9233     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.6480      2.00000
      2      -2.9882      2.00000
      3      -2.5561      2.00000
      4      -0.7362      2.00000
      5       2.8066      2.00000
      6       4.3785      2.00000
      7       4.5923      2.00000
      8       5.2954      2.00000
      9       5.9604      2.00000
     10       6.8780     -0.04029
     11       7.1610     -0.00402
     12       7.1868     -0.00230
     13       8.6765     -0.00000
     14       8.7035     -0.00000
     15       9.0812     -0.00000
     16      10.7321     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5397      2.00000
      2      -2.8785      2.00000
      3      -2.5296      2.00000
      4      -0.7116      2.00000
      5       2.8879      2.00000
      6       3.3298      2.00000
      7       4.4149      2.00000
      8       4.8123      2.00000
      9       5.3640      2.00000
     10       6.7738      0.33336
     11       7.0258     -0.03740
     12       8.3796     -0.00000
     13       8.8216     -0.00000
     14       9.0287     -0.00000
     15      10.5104     -0.00000
     16      10.6167     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2244      2.00000
      2      -2.5938      2.00000
      3      -2.4801      2.00000
      4      -0.7115      2.00000
      5       2.1554      2.00000
      6       3.1658      2.00000
      7       3.6215      2.00000
      8       3.8545      2.00000
      9       4.4982      2.00000
     10       5.4989      2.00000
     11       8.4961     -0.00000
     12       9.0514     -0.00000
     13       9.8657     -0.00000
     14      10.1200     -0.00000
     15      10.6350     -0.00000
     16      10.9899     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7390      2.00000
      2      -2.7193      2.00000
      3      -2.0325      2.00000
      4      -0.9297      2.00000
      5       1.6282      2.00000
      6       2.6323      2.00000
      7       3.1217      2.00000
      8       3.5725      2.00000
      9       4.2389      2.00000
     10       4.3883      2.00000
     11       9.1769     -0.00000
     12       9.5884     -0.00000
     13       9.9071     -0.00000
     14      10.5156     -0.00000
     15      10.9489     -0.00000
     16      11.4037     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.1755      2.00000
      2      -3.1755      2.00000
      3      -1.4356      2.00000
      4      -1.4356      2.00000
      5       1.8374      2.00000
      6       1.8374      2.00000
      7       3.3778      2.00000
      8       3.3778      2.00000
      9       4.0407      2.00000
     10       4.0407      2.00000
     11       9.3313     -0.00000
     12       9.3313     -0.00000
     13      10.4972     -0.00000
     14      10.4972     -0.00000
     15      11.0723     -0.00000
     16      11.0723     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -5.0425      2.00000
      2      -3.3556      2.00000
      3      -1.7566      2.00000
      4       0.1130      2.00000
      5       2.4017      2.00000
      6       4.1103      2.00000
      7       4.3041      2.00000
      8       5.0986      2.00000
      9       5.4954      2.00000
     10       6.0202      2.00003
     11       8.1100     -0.00000
     12       8.1915     -0.00000
     13       8.4442     -0.00000
     14       9.7413     -0.00000
     15       9.8144     -0.00000
     16      10.8647     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9285      2.00000
      2      -3.2397      2.00000
      3      -1.8137      2.00000
      4       0.0462      2.00000
      5       2.5011      2.00000
      6       2.9867      2.00000
      7       4.4148      2.00000
      8       5.0293      2.00000
      9       5.5692      2.00000
     10       6.6641      1.18853
     11       7.0345     -0.03367
     12       8.3299     -0.00000
     13       8.5927     -0.00000
     14       9.6474     -0.00000
     15      10.5867     -0.00000
     16      11.1012     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5921      2.00000
      2      -2.8969      2.00000
      3      -2.0731      2.00000
      4      -0.2506      2.00000
      5       2.2085      2.00000
      6       2.8109      2.00000
      7       3.6962      2.00000
      8       4.7578      2.00000
      9       4.9709      2.00000
     10       6.4404      2.07091
     11       7.1957     -0.00188
     12       8.6592     -0.00000
     13       8.8095     -0.00000
     14       9.9942     -0.00000
     15      10.6790     -0.00000
     16      11.4307     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.0537      2.00000
      2      -2.6354      2.00000
      3      -2.3453      2.00000
      4      -0.8643      2.00000
      5       2.1213      2.00000
      6       3.2558      2.00000
      7       3.6202      2.00000
      8       3.6872      2.00000
      9       4.4683      2.00000
     10       5.2634      2.00000
     11       8.2191     -0.00000
     12       9.2073     -0.00000
     13       9.6873     -0.00000
     14       9.7574     -0.00000
     15      10.3035     -0.00000
     16      10.9444     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.3635      2.00000
      2      -3.3635      2.00000
      3      -1.6317      2.00000
      4      -1.6317      2.00000
      5       2.6420      2.00000
      6       2.6420      2.00000
      7       3.8494      2.00000
      8       3.8494      2.00000
      9       4.3067      2.00000
     10       4.3067      2.00000
     11       9.2349     -0.00000
     12       9.2349     -0.00000
     13       9.6712     -0.00000
     14       9.6712     -0.00000
     15      10.5742     -0.00000
     16      10.5742     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.3162      2.00000
      2      -3.6126      2.00000
      3      -0.9287      2.00000
      4       0.9678      2.00000
      5       2.1143      2.00000
      6       3.5856      2.00000
      7       3.7759      2.00000
      8       4.9167      2.00000
      9       5.1719      2.00000
     10       5.9005      2.00000
     11       8.1651     -0.00000
     12       8.6160     -0.00000
     13       9.3264     -0.00000
     14      10.0913     -0.00000
     15      10.6013     -0.00000
     16      10.8093     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1990      2.00000
      2      -3.4943      2.00000
      3      -1.1438      2.00000
      4       0.7229      2.00000
      5       2.2210      2.00000
      6       2.9985      2.00000
      7       4.3994      2.00000
      8       4.5201      2.00000
      9       5.5213      2.00000
     10       6.0849      2.00018
     11       7.8731     -0.00000
     12       8.2907     -0.00000
     13       9.4688     -0.00000
     14       9.6131     -0.00000
     15      10.7031     -0.00000
     16      10.9094     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8510      2.00000
      2      -3.1422      2.00000
      3      -1.7739      2.00000
      4       0.0335      2.00000
      5       2.5327      2.00000
      6       2.8001      2.00000
      7       4.3032      2.00000
      8       5.0015      2.00000
      9       5.3131      2.00000
     10       6.4282      2.06967
     11       6.8671     -0.02382
     12       8.3488     -0.00000
     13       8.6434     -0.00000
     14       9.6329     -0.00000
     15      10.4145     -0.00000
     16      10.9980     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2846      2.00000
      2      -2.6463      2.00000
      3      -2.5672      2.00000
      4      -0.8854      2.00000
      5       3.0110      2.00000
      6       3.1556      2.00000
      7       4.4164      2.00000
      8       4.7452      2.00000
      9       4.8142      2.00000
     10       6.2183      2.00458
     11       6.7717      0.34632
     12       8.1674     -0.00000
     13       8.5304     -0.00000
     14       9.1404     -0.00000
     15      10.0105     -0.00000
     16      10.2437     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.5285      2.00000
      2      -3.5285      2.00000
      3      -1.7958      2.00000
      4      -1.7958      2.00000
      5       3.6525      2.00000
      6       3.6525      2.00000
      7       3.9117      2.00000
      8       3.9117      2.00000
      9       5.4603      2.00000
     10       5.4603      2.00000
     11       7.4767     -0.00000
     12       7.4767     -0.00000
     13       8.9474     -0.00000
     14       8.9474     -0.00000
     15       9.7633     -0.00000
     16       9.7633     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.0240      2.00000
      2      -4.3784      2.00000
      3      -0.1209      2.00000
      4       0.5964      2.00000
      5       3.5033      2.00000
      6       3.6097      2.00000
      7       4.0109      2.00000
      8       4.1021      2.00000
      9       4.5494      2.00000
     10       5.7974      2.00000
     11       7.8658     -0.00000
     12       8.8647     -0.00000
     13       9.5097     -0.00000
     14      10.0491     -0.00000
     15      10.3040     -0.00000
     16      10.8410     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9058      2.00000
      2      -4.2597      2.00000
      3      -0.4627      2.00000
      4       0.2402      2.00000
      5       3.6278      2.00000
      6       3.7234      2.00000
      7       4.0942      2.00000
      8       4.2504      2.00000
      9       4.6555      2.00000
     10       5.9114      2.00000
     11       7.6531     -0.00000
     12       9.1286     -0.00000
     13       9.6178     -0.00000
     14       9.7742     -0.00000
     15       9.8865     -0.00000
     16      10.2165     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5540      2.00000
      2      -3.9066      2.00000
      3      -1.2896      2.00000
      4      -0.6097      2.00000
      5       3.9799      2.00000
      6       4.0793      2.00000
      7       4.4035      2.00000
      8       4.6427      2.00000
      9       4.9706      2.00000
     10       6.2380      2.00677
     11       7.0795     -0.01787
     12       8.3541     -0.00000
     13       8.5121     -0.00000
     14       8.9526     -0.00000
     15       9.1091     -0.00000
     16       9.2113     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.9788      2.00000
      2      -3.3287      2.00000
      3      -2.2722      2.00000
      4      -1.6080      2.00000
      5       4.4995      2.00000
      6       4.6521      2.00000
      7       4.9203      2.00000
      8       5.2293      2.00000
      9       5.4174      2.00000
     10       6.3072      2.02201
     11       6.7510      0.48467
     12       7.2287     -0.00086
     13       7.3512     -0.00003
     14       7.8153     -0.00000
     15       7.9647     -0.00000
     16       8.3960     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.2027      2.00000
      2      -3.2027      2.00000
      3      -2.5469      2.00000
      4      -2.5469      2.00000
      5       4.9852      2.00000
      6       4.9852      2.00000
      7       5.4608      2.00000
      8       5.4608      2.00000
      9       5.7878      2.00000
     10       5.7878      2.00000
     11       6.6414      1.37126
     12       6.6414      1.37126
     13       7.2101     -0.00135
     14       7.2101     -0.00135
     15       7.6309     -0.00000
     16       7.6309     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9390      2.00000
      2      -4.2743      2.00000
      3      -0.4865      2.00000
      4       0.1419      2.00000
      5       3.6633      2.00000
      6       3.8691      2.00000
      7       4.1171      2.00000
      8       4.5124      2.00000
      9       4.6743      2.00000
     10       5.9248      2.00000
     11       7.7192     -0.00000
     12       8.9479     -0.00000
     13       9.5641     -0.00000
     14       9.6701     -0.00000
     15       9.7449     -0.00000
     16      10.1975     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8217      2.00000
      2      -4.1567      2.00000
      3      -0.7149      2.00000
      4      -0.0723      2.00000
      5       3.3360      2.00000
      6       3.7182      2.00000
      7       3.9374      2.00000
      8       4.7996      2.00000
      9       5.4314      2.00000
     10       6.0370      2.00004
     11       7.5479     -0.00000
     12       8.3513     -0.00000
     13       8.8320     -0.00000
     14       9.4613     -0.00000
     15       9.9070     -0.00000
     16      10.4715     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4730      2.00000
      2      -3.8072      2.00000
      3      -1.3690      2.00000
      4      -0.7062      2.00000
      5       3.1713      2.00000
      6       3.6365      2.00000
      7       4.1345      2.00000
      8       5.4306      2.00000
      9       5.9798      2.00001
     10       6.3759      2.05048
     11       7.0337     -0.03402
     12       7.1572     -0.00435
     13       7.7093     -0.00000
     14       9.0595     -0.00000
     15       9.8932     -0.00000
     16      10.6151     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.9051      2.00000
      2      -3.2381      2.00000
      3      -2.2562      2.00000
      4      -1.5869      2.00000
      5       3.5164      2.00000
      6       3.9730      2.00000
      7       4.5898      2.00000
      8       5.2464      2.00000
      9       5.6428      2.00000
     10       6.1873      2.00236
     11       6.9011     -0.06228
     12       6.9533     -0.06775
     13       7.7015     -0.00000
     14       8.4097     -0.00000
     15       8.8097     -0.00000
     16       9.5884     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1460      2.00000
      2      -3.1460      2.00000
      3      -2.4767      2.00000
      4      -2.4767      2.00000
      5       4.2112      2.00000
      6       4.2112      2.00000
      7       4.6836      2.00000
      8       4.6836      2.00000
      9       5.4673      2.00000
     10       5.4673      2.00000
     11       7.4765     -0.00000
     12       7.4765     -0.00000
     13       7.8664     -0.00000
     14       7.8664     -0.00000
     15       8.5385     -0.00000
     16       8.5385     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6770      2.00000
      2      -3.9962      2.00000
      3      -1.3057      2.00000
      4      -0.7143      2.00000
      5       3.9112      2.00000
      6       4.4400      2.00000
      7       4.6367      2.00000
      8       5.0137      2.00000
      9       5.2892      2.00000
     10       6.2157      2.00433
     11       7.1918     -0.00206
     12       8.6206     -0.00000
     13       8.6243     -0.00000
     14       8.9881     -0.00000
     15       9.0829     -0.00000
     16       9.1407     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5627      2.00000
      2      -3.8816      2.00000
      3      -1.3709      2.00000
      4      -0.7662      2.00000
      5       3.3153      2.00000
      6       3.8463      2.00000
      7       4.0718      2.00000
      8       5.7554      2.00000
      9       6.2509      2.00863
     10       6.3622      2.04416
     11       7.1483     -0.00521
     12       7.2023     -0.00162
     13       7.7588     -0.00000
     14       8.9605     -0.00000
     15      10.0143     -0.00000
     16      10.5387     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2248      2.00000
      2      -3.5433      2.00000
      3      -1.6541      2.00000
      4      -1.0149      2.00000
      5       2.5685      2.00000
      6       3.0946      2.00000
      7       4.3094      2.00000
      8       5.3018      2.00000
      9       5.7425      2.00000
     10       6.6135      1.57479
     11       6.7449      0.52819
     12       7.3860     -0.00001
     13       8.2733     -0.00000
     14       8.8118     -0.00000
     15      10.9795     -0.00000
     16      11.5813     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6833      2.00000
      2      -3.0016      2.00000
      3      -2.2423      2.00000
      4      -1.5735      2.00000
      5       2.5128      2.00000
      6       3.0090      2.00000
      7       3.9849      2.00000
      8       4.4596      2.00000
      9       4.9893      2.00000
     10       6.1639      2.00138
     11       7.1622     -0.00392
     12       8.1201     -0.00000
     13       8.6862     -0.00000
     14       9.3009     -0.00000
     15      10.5252     -0.00000
     16      11.2326     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9861      2.00000
      2      -2.9861      2.00000
      3      -2.3058      2.00000
      4      -2.3058      2.00000
      5       3.0545      2.00000
      6       3.0545      2.00000
      7       3.5436      2.00000
      8       3.5436      2.00000
      9       5.5358      2.00000
     10       5.5358      2.00000
     11       7.7274     -0.00000
     12       7.7274     -0.00000
     13       9.5370     -0.00000
     14       9.5370     -0.00000
     15      10.3062     -0.00000
     16      10.3062     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2882      2.00000
      2      -3.6041      2.00000
      3      -2.1322      2.00000
      4      -1.5330      2.00000
      5       4.2841      2.00000
      6       4.9159      2.00000
      7       5.4859      2.00000
      8       5.4928      2.00000
      9       5.9318      2.00000
     10       6.5512      1.90278
     11       6.7705      0.35396
     12       7.5717     -0.00000
     13       7.7330     -0.00000
     14       8.0626     -0.00000
     15       8.1506     -0.00000
     16       8.4107     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1792      2.00000
      2      -3.4947      2.00000
      3      -2.1104      2.00000
      4      -1.5041      2.00000
      5       3.6423      2.00000
      6       4.2111      2.00000
      7       4.4237      2.00000
      8       5.6976      2.00000
      9       6.1876      2.00237
     10       6.3620      2.04403
     11       6.7899      0.24164
     12       7.1473     -0.00531
     13       7.9549     -0.00000
     14       8.3883     -0.00000
     15       9.3978     -0.00000
     16       9.8896     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8617      2.00000
      2      -3.1762      2.00000
      3      -2.1128      2.00000
      4      -1.4839      2.00000
      5       2.4981      2.00000
      6       3.0731      2.00000
      7       4.1844      2.00000
      8       4.6175      2.00000
      9       4.9630      2.00000
     10       6.2840      2.01535
     11       7.0362     -0.03298
     12       8.1580     -0.00000
     13       8.9612     -0.00000
     14       9.5879     -0.00000
     15      11.0181     -0.00000
     16      11.4697     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3711      2.00000
      2      -2.6854      2.00000
      3      -2.3175      2.00000
      4      -1.6565      2.00000
      5       1.9848      2.00000
      6       2.5251      2.00000
      7       3.0347      2.00000
      8       3.5454      2.00000
      9       5.1939      2.00000
     10       6.0763      2.00014
     11       7.4340     -0.00000
     12       8.1542     -0.00000
     13      10.2292     -0.00000
     14      10.9604     -0.00000
     15      11.1348     -0.00000
     16      11.8173     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7961      2.00000
      2      -2.7961      2.00000
      3      -2.1150      2.00000
      4      -2.1150      2.00000
      5       2.2180      2.00000
      6       2.2180      2.00000
      7       2.7411      2.00000
      8       2.7411      2.00000
      9       5.6699      2.00000
     10       5.6699      2.00000
     11       7.8611     -0.00000
     12       7.8611     -0.00000
     13      11.1687     -0.00000
     14      11.1687     -0.00000
     15      11.4006     -0.00000
     16      11.4006     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -4.0121      2.00000
      2      -3.3747      2.00000
      3      -2.5737      2.00000
      4      -1.9045      2.00000
      5       4.6020      2.00000
      6       5.2492      2.00000
      7       5.7103      2.00000
      8       5.7780      2.00000
      9       6.3282      2.02950
     10       6.4623      2.06713
     11       7.0271     -0.03682
     12       7.0400     -0.03143
     13       7.2690     -0.00030
     14       7.4078     -0.00000
     15       7.6005     -0.00000
     16       8.1815     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9077      2.00000
      2      -3.2688      2.00000
      3      -2.5237      2.00000
      4      -1.8527      2.00000
      5       3.9535      2.00000
      6       4.5287      2.00000
      7       4.7295      2.00000
      8       5.1423      2.00000
      9       5.8118      2.00000
     10       5.9407      2.00000
     11       6.8993     -0.06108
     12       7.7224     -0.00000
     13       8.2184     -0.00000
     14       8.5691     -0.00000
     15       8.7219     -0.00000
     16       9.3031     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.6081      2.00000
      2      -2.9643      2.00000
      3      -2.4221      2.00000
      4      -1.7469      2.00000
      5       2.6603      2.00000
      6       3.2250      2.00000
      7       3.7087      2.00000
      8       4.2612      2.00000
      9       5.0980      2.00000
     10       5.9566      2.00000
     11       7.1662     -0.00360
     12       8.0955     -0.00000
     13       9.9153     -0.00000
     14      10.3562     -0.00000
     15      10.4891     -0.00000
     16      10.9251     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1641      2.00000
      2      -2.5112      2.00000
      3      -2.4261      2.00000
      4      -1.7499      2.00000
      5       1.9004      2.00000
      6       2.4542      2.00000
      7       2.5812      2.00000
      8       3.1492      2.00000
      9       5.4093      2.00000
     10       5.9463      2.00000
     11       7.5293     -0.00000
     12       8.0981     -0.00000
     13      11.0246     -0.00000
     14      11.4303     -0.00000
     15      11.6408     -0.00000
     16      11.7072     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7009      2.00000
      2      -2.7009      2.00000
      3      -2.0346      2.00000
      4      -2.0346      2.00000
      5       1.8936      2.00000
      6       1.8936      2.00000
      7       2.4674      2.00000
      8       2.4674      2.00000
      9       5.7508      2.00000
     10       5.7508      2.00000
     11       7.8899     -0.00000
     12       7.8899     -0.00000
     13      10.9880     -0.00000
     14      10.9880     -0.00000
     15      12.2251      0.00000
     16      12.2251      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.2526      2.00000
      2      -3.6516      2.00000
      3      -2.1940      2.00000
      4      -1.4493      2.00000
      5       4.4304      2.00000
      6       4.9524      2.00000
      7       5.4482      2.00000
      8       5.4496      2.00000
      9       5.9198      2.00000
     10       6.3974      2.06000
     11       6.5366      1.95213
     12       7.4996     -0.00000
     13       7.6245     -0.00000
     14       8.1523     -0.00000
     15       8.3408     -0.00000
     16       8.6500     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1443      2.00000
      2      -3.5415      2.00000
      3      -2.1676      2.00000
      4      -1.4264      2.00000
      5       3.6624      2.00000
      6       4.2037      2.00000
      7       4.5549      2.00000
      8       5.5646      2.00000
      9       6.1425      2.00082
     10       6.3309      2.03059
     11       6.6221      1.51511
     12       7.2616     -0.00037
     13       7.7967     -0.00000
     14       8.6787     -0.00000
     15       9.3204     -0.00000
     16       9.9826     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8289      2.00000
      2      -3.2202      2.00000
      3      -2.1535      2.00000
      4      -1.4284      2.00000
      5       2.5052      2.00000
      6       3.0607      2.00000
      7       4.1747      2.00000
      8       4.6359      2.00000
      9       5.1090      2.00000
     10       6.1328      2.00064
     11       6.8728     -0.03299
     12       8.3230     -0.00000
     13       9.0588     -0.00000
     14       9.4871     -0.00000
     15      10.9713     -0.00000
     16      11.4031     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3438      2.00000
      2      -2.7223      2.00000
      3      -2.3290      2.00000
      4      -1.6411      2.00000
      5       1.9643      2.00000
      6       2.5530      2.00000
      7       2.9793      2.00000
      8       3.6248      2.00000
      9       5.2945      2.00000
     10       6.0230      2.00003
     11       7.3017     -0.00012
     12       8.2077     -0.00000
     13      10.3734     -0.00000
     14      10.7895     -0.00000
     15      11.0770     -0.00000
     16      11.7790     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.7819      2.00000
      2      -2.7819      2.00000
      3      -2.1347      2.00000
      4      -2.1347      2.00000
      5       2.1728      2.00000
      6       2.1728      2.00000
      7       2.8047      2.00000
      8       2.8047      2.00000
      9       5.7117      2.00000
     10       5.7117      2.00000
     11       7.7969     -0.00000
     12       7.7969     -0.00000
     13      11.1322     -0.00000
     14      11.1322     -0.00000
     15      11.4172     -0.00000
     16      11.4172     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.6464      2.00000
      2      -4.0374      2.00000
      3      -1.3819      2.00000
      4      -0.6095      2.00000
      5       4.0373      2.00000
      6       4.4710      2.00000
      7       4.6778      2.00000
      8       4.9757      2.00000
      9       5.1995      2.00000
     10       6.0789      2.00015
     11       6.9409     -0.07027
     12       8.5279     -0.00000
     13       8.5280     -0.00000
     14       9.2040     -0.00000
     15       9.2309     -0.00000
     16       9.3427     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5324      2.00000
      2      -3.9222      2.00000
      3      -1.4366      2.00000
      4      -0.6758      2.00000
      5       3.3188      2.00000
      6       3.8640      2.00000
      7       4.1708      2.00000
      8       5.7286      2.00000
      9       6.2072      2.00363
     10       6.2538      2.00910
     11       6.9374     -0.07065
     12       7.1438     -0.00570
     13       7.8247     -0.00000
     14       9.2530     -0.00000
     15       9.9965     -0.00000
     16      10.5492     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1961      2.00000
      2      -3.5820      2.00000
      3      -1.6890      2.00000
      4      -0.9674      2.00000
      5       2.5400      2.00000
      6       3.1318      2.00000
      7       4.4413      2.00000
      8       5.1603      2.00000
      9       5.8880      2.00000
     10       6.4840      2.05281
     11       6.5899      1.72129
     12       7.5544     -0.00000
     13       8.0617     -0.00000
     14       8.9953     -0.00000
     15      11.0369     -0.00000
     16      11.4173     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.6580      2.00000
      2      -3.0357      2.00000
      3      -2.2438      2.00000
      4      -1.5719      2.00000
      5       2.4511      2.00000
      6       3.0938      2.00000
      7       3.9268      2.00000
      8       4.5332      2.00000
      9       5.0993      2.00000
     10       6.1396      2.00076
     11       7.0364     -0.03289
     12       8.1764     -0.00000
     13       8.7697     -0.00000
     14       9.1350     -0.00000
     15      10.6799     -0.00000
     16      11.0731     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.9690      2.00000
      2      -2.9690      2.00000
      3      -2.3292      2.00000
      4      -2.3292      2.00000
      5       2.9772      2.00000
      6       2.9772      2.00000
      7       3.6520      2.00000
      8       3.6520      2.00000
      9       5.5880      2.00000
     10       5.5880      2.00000
     11       7.6473     -0.00000
     12       7.6473     -0.00000
     13       9.7051     -0.00000
     14       9.7051     -0.00000
     15      10.0990     -0.00000
     16      10.0990     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.9227      2.00000
      2      -4.2964      2.00000
      3      -0.5473      2.00000
      4       0.2272      2.00000
      5       3.7268      2.00000
      6       3.9180      2.00000
      7       4.1335      2.00000
      8       4.4339      2.00000
      9       4.6541      2.00000
     10       5.8509      2.00000
     11       7.5482     -0.00000
     12       8.9474     -0.00000
     13       9.5405     -0.00000
     14       9.6548     -0.00000
     15       9.9212     -0.00000
     16      10.3108     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8055      2.00000
      2      -4.1785      2.00000
      3      -0.7595      2.00000
      4      -0.0104      2.00000
      5       3.3052      2.00000
      6       3.7992      2.00000
      7       3.9646      2.00000
      8       4.8550      2.00000
      9       5.3324      2.00000
     10       5.9654      2.00000
     11       7.4150     -0.00000
     12       8.2336     -0.00000
     13       8.9665     -0.00000
     14       9.6201     -0.00000
     15       9.9728     -0.00000
     16      10.4163     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4575      2.00000
      2      -3.8281      2.00000
      3      -1.3843      2.00000
      4      -0.6855      2.00000
      5       3.0994      2.00000
      6       3.7327      2.00000
      7       4.2079      2.00000
      8       5.4526      2.00000
      9       5.9282      2.00000
     10       6.2996      2.01963
     11       6.9325     -0.07091
     12       7.1311     -0.00730
     13       7.7813     -0.00000
     14       9.1378     -0.00000
     15      10.0254     -0.00000
     16      10.4472     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8911      2.00000
      2      -3.2569      2.00000
      3      -2.2535      2.00000
      4      -1.5908      2.00000
      5       3.4229      2.00000
      6       4.0980      2.00000
      7       4.6813      2.00000
      8       5.0913      2.00000
      9       5.7795      2.00000
     10       6.1764      2.00184
     11       6.8644     -0.01907
     12       7.0662     -0.02190
     13       7.5206     -0.00000
     14       8.4220     -0.00000
     15       8.9680     -0.00000
     16       9.3867     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.1355      2.00000
      2      -3.1355      2.00000
      3      -2.4911      2.00000
      4      -2.4911      2.00000
      5       4.1298      2.00000
      6       4.1298      2.00000
      7       4.7870      2.00000
      8       4.7870      2.00000
      9       5.5130      2.00000
     10       5.5130      2.00000
     11       7.4740     -0.00000
     12       7.4740     -0.00000
     13       7.9551     -0.00000
     14       7.9551     -0.00000
     15       8.3608     -0.00000
     16       8.3608     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.750 -67.273   0.027  -0.007  -0.000   0.043  -0.011  -0.000
-67.273 116.277  -0.044   0.011   0.000  -0.070   0.018   0.000
  0.027  -0.044   9.182   0.000  -0.000  14.622   0.001  -0.000
 -0.007   0.011   0.000   9.183  -0.000   0.001  14.623  -0.000
 -0.000   0.000  -0.000  -0.000   9.182  -0.000  -0.000  14.623
  0.043  -0.070  14.622   0.001  -0.000  23.296   0.001  -0.000
 -0.011   0.018   0.001  14.623  -0.000   0.001  23.297  -0.000
 -0.000   0.000  -0.000  -0.000  14.623  -0.000  -0.000  23.296
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.006
  0.001  -0.001  -0.001   0.004   0.000  -0.002   0.006   0.000
  0.000  -0.001  -0.002  -0.001   0.000  -0.004  -0.002   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000  -0.000  -0.004   0.000  -0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.007  -0.085   0.018   0.000   0.014  -0.003   0.000   0.000  -0.000  -0.005   0.000   0.001
  0.007   0.006   0.041  -0.010   0.000  -0.011   0.003   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.085   0.041   2.670  -0.025   0.000  -0.676   0.003   0.000   0.000  -0.005  -0.040   0.000  -0.009
  0.018  -0.010  -0.025   2.465   0.000   0.003  -0.603   0.000  -0.000   0.033  -0.022   0.000  -0.003
  0.000   0.000   0.000   0.000   2.664   0.000   0.000  -0.673   0.102   0.000   0.000  -0.010   0.000
  0.014  -0.011  -0.676   0.003   0.000   0.201  -0.001  -0.000   0.000   0.001   0.011   0.000   0.002
 -0.003   0.003   0.003  -0.603   0.000  -0.001   0.175   0.000   0.000  -0.009   0.006  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.673   0.000   0.000   0.201  -0.026   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.102   0.000   0.000  -0.026   0.020   0.000  -0.000  -0.001   0.000
 -0.000   0.000  -0.005   0.033   0.000   0.001  -0.009   0.000   0.000   0.005   0.003  -0.000  -0.000
 -0.005   0.000  -0.040  -0.022   0.000   0.011   0.006   0.000   0.000   0.003   0.021   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.010   0.000   0.000   0.003  -0.001  -0.000   0.000   0.005   0.000
  0.001  -0.000  -0.009  -0.003   0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.66529    -7.66529    -7.66529
  Ewald    -210.66415  -217.07700  -219.00681     0.00000     1.26642     0.00000
  Hartree     9.57426     6.10767     8.86465    -0.00000     0.59481    -0.00000
  E(xc)     -80.02830   -79.94877   -79.79191    -0.00000     0.04428     0.00000
  Local    -107.15133   -97.49381   -99.47914    -0.00000    -1.69375    -0.00000
  n-local   331.48811   331.15129   329.64833    -0.14695    -0.31427    -1.13060
  augment   -68.60986   -68.49633   -68.50598     0.00000     0.07994     0.00000
  Kinetic   133.26232   132.94353   135.83326     0.79840    -0.17409     0.19374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20576    -0.47871    -0.10290     0.00000    -0.19666     0.00000
  in kB       2.64990    -6.16517    -1.32518     0.00000    -2.53273     0.00000
  external pressure =       -1.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      124.40
      direct lattice vectors                 reciprocal lattice vectors
     4.295477942  0.000000000  0.000000000     0.232802965  0.000000000  0.000000000
     0.000000000  4.577720399 -0.410418208     0.000000000  0.216224177 -0.024819013
     0.000000000  0.718802206  6.262231865     0.000000000  0.014171040  0.158060871

  length of vectors
     4.295477942  4.596081718  6.303350263     0.232802965  0.217643925  0.158694856


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.306E-13 0.910E+01 -.397E+01   -.187E-14 -.127E+02 0.488E+01   -.694E-17 0.354E+01 -.825E+00   0.146E-14 -.131E-02 0.512E-04
   -.176E-13 -.815E+01 -.245E+01   0.816E-15 0.109E+02 0.288E+01   0.000E+00 -.261E+01 -.396E+00   -.253E-14 0.117E-02 -.340E-03
   -.321E-13 0.815E+01 0.245E+01   0.591E-14 -.109E+02 -.288E+01   0.000E+00 0.261E+01 0.396E+00   0.242E-14 -.117E-02 0.340E-03
   -.167E-13 -.910E+01 0.397E+01   -.342E-14 0.127E+02 -.488E+01   0.694E-17 -.354E+01 0.825E+00   -.174E-14 0.131E-02 -.512E-04
 -----------------------------------------------------------------------------------------------
   -.970E-13 0.198E-05 0.166E-04   0.144E-14 0.000E+00 0.000E+00   0.000E+00 0.444E-15 -.111E-15   -.401E-15 -.227E-09 -.328E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.22161      3.93714      4.35580         0.000000     -0.073215      0.084413
      1.07387      1.37917      4.61212         0.000000      0.098962      0.036909
      3.22161      3.91736      1.23970         0.000000     -0.098962     -0.036909
      1.07387      1.35938      1.49601         0.000000      0.073215     -0.084413
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.28759829 eV

  energy  without entropy=      -16.28799430  energy(sigma->0) =      -16.28773029
 
 d Force =-0.7914331E-02[-0.963E-02,-0.620E-02]  d Energy = 0.5634005E-02-0.135E-01
 d Force =-0.8934661E+00[-0.932E+00,-0.855E+00]  d Ewald  =-0.2619641E+01 0.173E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    5.6693: real time    5.7387


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0089
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8856: real time    0.8872
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9002: real time    0.9078

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.1345928E-01  (-0.7793769E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1876921 magnetization 

 Broyden mixing:
  rms(total) = 0.29105E-01    rms(broyden)= 0.29102E-01
  rms(prec ) = 0.57331E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74424221
  Ewald energy   TEWEN  =      -649.70747732
  -Hartree energ DENC   =       -24.11320990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.72761898
  PAW double counting   =      1132.45206778     -916.82212403
  entropy T*S    EENTRO =         0.00149758
  eigenvalues    EBANDS =        33.55726713
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.30105639 eV

  energy without entropy =      -16.30255398  energy(sigma->0) =      -16.30155559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0130: real time    0.0134
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9670: real time    0.9682
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9917: real time    0.9933

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.1515778E-03  (-0.3222175E-02)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1851140 magnetization 

 Broyden mixing:
  rms(total) = 0.19262E-01    rms(broyden)= 0.19262E-01
  rms(prec ) = 0.35954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1476
  1.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74424221
  Ewald energy   TEWEN  =      -649.70747732
  -Hartree energ DENC   =       -23.87652506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.70823906
  PAW double counting   =      1130.59052931     -914.95821977
  entropy T*S    EENTRO =         0.00147860
  eigenvalues    EBANDS =        33.29870399
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.30120797 eV

  energy without entropy =      -16.30268657  energy(sigma->0) =      -16.30170084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9445: real time    0.9455
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9583: real time    0.9679

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1508998E-02  (-0.2868829E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1903857 magnetization 

 Broyden mixing:
  rms(total) = 0.52304E-02    rms(broyden)= 0.52304E-02
  rms(prec ) = 0.92186E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5933
  0.9675  2.2192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74424221
  Ewald energy   TEWEN  =      -649.70747732
  -Hartree energ DENC   =       -23.62016327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.68026868
  PAW double counting   =      1139.41837664     -923.78308569
  entropy T*S    EENTRO =         0.00147173
  eigenvalues    EBANDS =        33.01290628
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29969897 eV

  energy without entropy =      -16.30117070  energy(sigma->0) =      -16.30018955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0111: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9798: real time    0.9820
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0049

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.5651593E-04  (-0.3368116E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1924525 magnetization 

 Broyden mixing:
  rms(total) = 0.37061E-02    rms(broyden)= 0.37061E-02
  rms(prec ) = 0.43677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7217
  2.3853  1.3899  1.3899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74424221
  Ewald energy   TEWEN  =      -649.70747732
  -Hartree energ DENC   =       -23.55550728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.67121643
  PAW double counting   =      1140.74292037     -925.11029737
  entropy T*S    EENTRO =         0.00147321
  eigenvalues    EBANDS =        32.94192102
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29964245 eV

  energy without entropy =      -16.30111567  energy(sigma->0) =      -16.30013353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0130
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7138: real time    0.7161
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7184: real time    0.7317

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.4790072E-05  (-0.1373073E-05)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1924525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.74424221
  Ewald energy   TEWEN  =      -649.70747732
  -Hartree energ DENC   =       -23.54710249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66915236
  PAW double counting   =      1137.77319423     -922.14432631
  entropy T*S    EENTRO =         0.00147379
  eigenvalues    EBANDS =        32.93521145
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29963766 eV

  energy without entropy =      -16.30111146  energy(sigma->0) =      -16.30012893


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.1071       2 -86.1819       3 -86.1819       4 -86.1071
 
 
 
 E-fermi :   6.7917     XC(G=0):  -9.4728     alpha+bet :-11.6291


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4771      2.00000
      2      -3.2252      2.00000
      3      -0.5335      2.00000
      4       1.3791      2.00000
      5       1.9286      2.00000
      6       3.3481      2.00000
      7       3.5527      2.00000
      8       4.9031      2.00000
      9       5.3515      2.00000
     10       5.4250      2.00000
     11       8.5975     -0.00000
     12       9.7840     -0.00000
     13      10.0040     -0.00000
     14      10.6797     -0.00000
     15      10.7434     -0.00000
     16      10.9881     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3597      2.00000
      2      -3.1065      2.00000
      3      -0.8926      2.00000
      4       1.4855      2.00000
      5       1.5450      2.00000
      6       3.4312      2.00000
      7       3.6726      2.00000
      8       5.0072      2.00000
      9       5.2797      2.00000
     10       5.5900      2.00000
     11       8.8536     -0.00000
     12       9.2959     -0.00000
     13       9.8876     -0.00000
     14      10.1715     -0.00000
     15      10.8088     -0.00000
     16      11.0436     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0103      2.00000
      2      -2.7528      2.00000
      3      -1.7423      2.00000
      4       0.6217      2.00000
      5       1.8237      2.00000
      6       3.7841      2.00000
      7       4.0229      2.00000
      8       4.6041      2.00000
      9       5.5615      2.00000
     10       6.0905      2.00001
     11       8.0420     -0.00000
     12       8.0648     -0.00000
     13       9.9863     -0.00000
     14      10.1429     -0.00000
     15      10.2331     -0.00000
     16      11.0659     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4383      2.00000
      2      -2.7344      2.00000
      3      -2.1718      2.00000
      4      -0.4211      2.00000
      5       2.3563      2.00000
      6       3.8433      2.00000
      7       4.3935      2.00000
      8       4.5720      2.00000
      9       6.1475      2.00005
     10       6.5149      2.06468
     11       6.9026      0.20270
     12       7.0138     -0.06625
     13       8.8271     -0.00000
     14       9.0865     -0.00000
     15      10.6619     -0.00000
     16      11.4503     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6648      2.00000
      2      -3.6648      2.00000
      3      -1.3816      2.00000
      4      -1.3816      2.00000
      5       3.0532      2.00000
      6       3.0532      2.00000
      7       4.9595      2.00000
      8       4.9595      2.00000
      9       6.0329      2.00000
     10       6.0329      2.00000
     11       6.9779     -0.03288
     12       6.9779     -0.03288
     13       8.3441     -0.00000
     14       8.3441     -0.00000
     15      11.1898     -0.00000
     16      11.1898     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3795      2.00000
      2      -3.1287      2.00000
      3      -0.9357      2.00000
      4       1.4603      2.00000
      5       1.5133      2.00000
      6       3.6270      2.00000
      7       3.6725      2.00000
      8       5.1146      2.00000
      9       5.4731      2.00000
     10       5.4781      2.00000
     11       8.6877     -0.00000
     12       9.3444     -0.00000
     13       9.8675     -0.00000
     14      10.2854     -0.00000
     15      10.8047     -0.00000
     16      10.9722     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2631      2.00000
      2      -3.0108      2.00000
      3      -1.1669      2.00000
      4       1.2389      2.00000
      5       1.5886      2.00000
      6       2.9936      2.00000
      7       4.4789      2.00000
      8       4.7379      2.00000
      9       5.0352      2.00000
     10       6.3814      2.01349
     11       7.8864     -0.00000
     12       9.5532     -0.00000
     13       9.8987     -0.00000
     14       9.9730     -0.00000
     15      10.6156     -0.00000
     16      10.7924     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9172      2.00000
      2      -2.6598      2.00000
      3      -1.8257      2.00000
      4       0.5357      2.00000
      5       1.9119      2.00000
      6       2.8040      2.00000
      7       4.4769      2.00000
      8       4.6947      2.00000
      9       5.2118      2.00000
     10       6.5387      2.07044
     11       7.2156     -0.01066
     12       8.7343     -0.00000
     13       9.6229     -0.00000
     14      10.1354     -0.00000
     15      10.4309     -0.00000
     16      11.2904     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3536      2.00000
      2      -2.7134      2.00000
      3      -2.0858      2.00000
      4      -0.3958      2.00000
      5       2.4303      2.00000
      6       3.1365      2.00000
      7       3.8418      2.00000
      8       4.8317      2.00000
      9       5.0786      2.00000
     10       6.4088      2.02087
     11       6.9685     -0.01710
     12       8.5432     -0.00000
     13       8.6872     -0.00000
     14      10.3320     -0.00000
     15      10.5985     -0.00000
     16      10.7407     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5992      2.00000
      2      -3.5992      2.00000
      3      -1.3127      2.00000
      4      -1.3127      2.00000
      5       3.1000      2.00000
      6       3.1000      2.00000
      7       3.8687      2.00000
      8       3.8687      2.00000
      9       5.8342      2.00000
     10       5.8342      2.00000
     11       7.4698     -0.00002
     12       7.4698     -0.00002
     13       9.5508     -0.00000
     14       9.5508     -0.00000
     15      10.7580     -0.00000
     16      10.7580     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0954      2.00000
      2      -2.8505      2.00000
      3      -1.7806      2.00000
      4       0.5858      2.00000
      5       1.7607      2.00000
      6       4.0206      2.00000
      7       4.3284      2.00000
      8       4.5702      2.00000
      9       5.8235      2.00000
     10       6.3813      2.01348
     11       8.1560     -0.00000
     12       8.1829     -0.00000
     13      10.0435     -0.00000
     14      10.0965     -0.00000
     15      10.2018     -0.00000
     16      10.8864     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9824      2.00000
      2      -2.7352      2.00000
      3      -1.8431      2.00000
      4       0.5222      2.00000
      5       1.8641      2.00000
      6       2.9365      2.00000
      7       4.4862      2.00000
      8       4.8092      2.00000
      9       5.4978      2.00000
     10       6.6303      1.98367
     11       7.4420     -0.00004
     12       8.7398     -0.00000
     13       9.6899     -0.00000
     14      10.0979     -0.00000
     15      10.4934     -0.00000
     16      11.1806     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6484      2.00000
      2      -2.3949      2.00000
      3      -2.1161      2.00000
      4       0.2342      2.00000
      5       2.1658      2.00000
      6       2.1966      2.00000
      7       4.0035      2.00000
      8       4.2980      2.00000
      9       4.8590      2.00000
     10       6.7712      1.17257
     11       7.1939     -0.01542
     12       9.1509     -0.00000
     13       9.6390     -0.00000
     14      10.4816     -0.00000
     15      10.7251     -0.00000
     16      12.1237     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1134      2.00000
      2      -2.6942      2.00000
      3      -1.8424      2.00000
      4      -0.3677      2.00000
      5       2.1186      2.00000
      6       2.6381      2.00000
      7       3.6043      2.00000
      8       3.7812      2.00000
      9       4.0556      2.00000
     10       5.6122      2.00000
     11       8.2315     -0.00000
     12       9.4938     -0.00000
     13      10.2663     -0.00000
     14      10.3218     -0.00000
     15      10.4361     -0.00000
     16      11.5232     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4253      2.00000
      2      -3.4253      2.00000
      3      -1.1305      2.00000
      4      -1.1305      2.00000
      5       2.6444      2.00000
      6       2.6444      2.00000
      7       3.2216      2.00000
      8       3.2216      2.00000
      9       4.6217      2.00000
     10       4.6217      2.00000
     11       9.3021     -0.00000
     12       9.3021     -0.00000
     13       9.8425     -0.00000
     14       9.8425     -0.00000
     15      11.3303     -0.00000
     16      11.3303     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.6726      2.00000
      2      -2.6806      2.00000
      3      -2.3927      2.00000
      4      -0.3036      2.00000
      5       2.1875      2.00000
      6       3.8702      2.00000
      7       4.5384      2.00000
      8       5.1688      2.00000
      9       6.3204      2.00429
     10       7.0707     -0.06391
     11       7.1474     -0.03052
     12       7.3814     -0.00025
     13       8.9649     -0.00000
     14       9.3607     -0.00000
     15      10.4145     -0.00000
     16      11.3551     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.5656      2.00000
      2      -2.6417      2.00000
      3      -2.2960      2.00000
      4      -0.2725      2.00000
      5       2.2791      2.00000
      6       3.2715      2.00000
      7       3.8752      2.00000
      8       5.1227      2.00000
      9       5.3521      2.00000
     10       6.7399      1.42241
     11       7.3136     -0.00140
     12       8.7953     -0.00000
     13       8.9932     -0.00000
     14      10.2477     -0.00000
     15      10.8226     -0.00000
     16      10.9064     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2546      2.00000
      2      -2.6099      2.00000
      3      -1.9943      2.00000
      4      -0.2525      2.00000
      5       2.1266      2.00000
      6       2.5406      2.00000
      7       3.7647      2.00000
      8       3.8353      2.00000
      9       4.0697      2.00000
     10       5.8218      2.00000
     11       8.4668     -0.00000
     12       9.4961     -0.00000
     13      10.4517     -0.00000
     14      10.5298     -0.00000
     15      10.6768     -0.00000
     16      11.4805     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7764      2.00000
      2      -2.7772      2.00000
      3      -1.5043      2.00000
      4      -0.4398      2.00000
      5       1.6028      2.00000
      6       2.5924      2.00000
      7       2.9261      2.00000
      8       3.4562      2.00000
      9       3.7212      2.00000
     10       4.5887      2.00000
     11       9.0381     -0.00000
     12       9.7481     -0.00000
     13       9.9448     -0.00000
     14      11.5366     -0.00000
     15      11.5991     -0.00000
     16      11.9229     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.2227      2.00000
      2      -3.2227      2.00000
      3      -0.9197      2.00000
      4      -0.9197      2.00000
      5       1.8026      2.00000
      6       1.8026      2.00000
      7       3.3387      2.00000
      8       3.3387      2.00000
      9       3.7534      2.00000
     10       3.7534      2.00000
     11       9.1484     -0.00000
     12       9.1484     -0.00000
     13      11.0762     -0.00000
     14      11.0762     -0.00000
     15      11.9081     -0.00000
     16      11.9081     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3755      2.00000
      2      -3.1112      2.00000
      3      -2.1310      2.00000
      4      -0.7577      2.00000
      5       2.5086      2.00000
      6       3.4437      2.00000
      7       4.9025      2.00000
      8       5.9263      2.00000
      9       6.3105      2.00349
     10       6.3905      2.01569
     11       6.7841      1.06384
     12       8.2714     -0.00000
     13       8.4140     -0.00000
     14       8.4545     -0.00000
     15      10.5867     -0.00000
     16      11.5926     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2740      2.00000
      2      -3.0549      2.00000
      3      -2.0285      2.00000
      4      -0.6985      2.00000
      5       2.5895      2.00000
      6       3.4778      2.00000
      7       3.6210      2.00000
      8       4.6828      2.00000
      9       5.5808      2.00000
     10       6.7407      1.41662
     11       7.4598     -0.00002
     12       8.1977     -0.00000
     13       9.6285     -0.00000
     14      10.1919     -0.00000
     15      10.3627     -0.00000
     16      11.2659     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9833      2.00000
      2      -2.9325      2.00000
      3      -1.7334      2.00000
      4      -0.5704      2.00000
      5       2.3011      2.00000
      6       2.8132      2.00000
      7       3.2377      2.00000
      8       3.5518      2.00000
      9       4.2412      2.00000
     10       5.2704      2.00000
     11       9.4617     -0.00000
     12       9.5811     -0.00000
     13       9.9505     -0.00000
     14      10.2915     -0.00000
     15      11.4401     -0.00000
     16      11.5556     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5577      2.00000
      2      -2.8979      2.00000
      3      -1.2924      2.00000
      4      -0.5464      2.00000
      5       1.5294      2.00000
      6       2.1335      2.00000
      7       3.1039      2.00000
      8       3.4446      2.00000
      9       3.5538      2.00000
     10       4.1130      2.00000
     11       8.9672     -0.00000
     12       9.3876     -0.00000
     13      11.2262     -0.00000
     14      11.3651     -0.00000
     15      11.6722     -0.00000
     16      12.1384     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1271      2.00000
      2      -3.1271      2.00000
      3      -0.8219      2.00000
      4      -0.8219      2.00000
      5       1.4986      2.00000
      6       1.4986      2.00000
      7       3.3095      2.00000
      8       3.3095      2.00000
      9       3.5094      2.00000
     10       3.5094      2.00000
     11       8.8951     -0.00000
     12       8.8951     -0.00000
     13      11.9325     -0.00000
     14      11.9325     -0.00000
     15      12.0134     -0.00000
     16      12.0134     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3396      2.00000
      2      -3.5949      2.00000
      3      -0.3932      2.00000
      4       1.5012      2.00000
      5       2.0719      2.00000
      6       3.3670      2.00000
      7       3.6806      2.00000
      8       4.7055      2.00000
      9       5.1103      2.00000
     10       6.2436      2.00074
     11       8.2685     -0.00000
     12       8.7028     -0.00000
     13      10.1274     -0.00000
     14      10.3577     -0.00000
     15      10.8439     -0.00000
     16      11.2687     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2222      2.00000
      2      -3.4766      2.00000
      3      -0.7528      2.00000
      4       1.1129      2.00000
      5       2.1837      2.00000
      6       3.4853      2.00000
      7       3.8030      2.00000
      8       4.8557      2.00000
      9       5.2769      2.00000
     10       6.0650      2.00000
     11       8.3727     -0.00000
     12       8.9694     -0.00000
     13       9.4380     -0.00000
     14      10.2621     -0.00000
     15      10.5344     -0.00000
     16      10.9861     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.8726      2.00000
      2      -3.1244      2.00000
      3      -1.6034      2.00000
      4       0.2145      2.00000
      5       2.5149      2.00000
      6       3.8595      2.00000
      7       4.1578      2.00000
      8       5.1957      2.00000
      9       5.3822      2.00000
     10       5.9197      2.00000
     11       8.1224     -0.00000
     12       8.2122     -0.00000
     13       8.7377     -0.00000
     14       9.6884     -0.00000
     15       9.8980     -0.00000
     16      10.9202     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.3005      2.00000
      2      -2.5973      2.00000
      3      -2.5451      2.00000
      4      -0.8115      2.00000
      5       3.0470      2.00000
      6       4.3455      2.00000
      7       4.6533      2.00000
      8       4.7604      2.00000
      9       5.9113      2.00000
     10       6.3365      2.00594
     11       6.9750     -0.02832
     12       7.0711     -0.06374
     13       8.4701     -0.00000
     14       8.7597     -0.00000
     15       9.2927     -0.00000
     16      10.6234     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.5269      2.00000
      2      -3.5269      2.00000
      3      -1.7618      2.00000
      4      -1.7618      2.00000
      5       3.7370      2.00000
      6       3.7370      2.00000
      7       5.0964      2.00000
      8       5.0964      2.00000
      9       6.1152      2.00002
     10       6.1152      2.00002
     11       6.7554      1.30137
     12       6.7554      1.30137
     13       7.9971     -0.00000
     14       7.9971     -0.00000
     15       9.9370     -0.00000
     16       9.9370     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2474      2.00000
      2      -3.4855      2.00000
      3      -0.7765      2.00000
      4       1.0164      2.00000
      5       2.1435      2.00000
      6       3.6812      2.00000
      7       3.7947      2.00000
      8       5.1738      2.00000
      9       5.2414      2.00000
     10       6.0796      2.00001
     11       8.3842     -0.00000
     12       8.8233     -0.00000
     13       9.5019     -0.00000
     14      10.2533     -0.00000
     15      10.6474     -0.00000
     16      10.8478     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1309      2.00000
      2      -3.3682      2.00000
      3      -1.0132      2.00000
      4       0.7855      2.00000
      5       2.2532      2.00000
      6       3.0861      2.00000
      7       4.4510      2.00000
      8       4.6227      2.00000
      9       5.7593      2.00000
     10       6.2739      2.00154
     11       8.0293     -0.00000
     12       8.5380     -0.00000
     13       9.5191     -0.00000
     14       9.6865     -0.00000
     15      10.8108     -0.00000
     16      10.9651     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7847      2.00000
      2      -3.0194      2.00000
      3      -1.6820      2.00000
      4       0.1195      2.00000
      5       2.5750      2.00000
      6       2.9277      2.00000
      7       4.3041      2.00000
      8       5.2465      2.00000
      9       5.3858      2.00000
     10       6.6380      1.96307
     11       7.0732     -0.06300
     12       8.3259     -0.00000
     13       8.8893     -0.00000
     14       9.7110     -0.00000
     15      10.6642     -0.00000
     16      11.3289     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2205      2.00000
      2      -2.5763      2.00000
      3      -2.4497      2.00000
      4      -0.7847      2.00000
      5       3.0860      2.00000
      6       3.2814      2.00000
      7       4.4487      2.00000
      8       4.8542      2.00000
      9       5.0088      2.00000
     10       6.3119      2.00359
     11       6.8057      0.88162
     12       8.4342     -0.00000
     13       8.6136     -0.00000
     14       9.3731     -0.00000
     15      10.3489     -0.00000
     16      10.5478     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4647      2.00000
      2      -3.4647      2.00000
      3      -1.6856      2.00000
      4      -1.6856      2.00000
      5       3.7035      2.00000
      6       3.7035      2.00000
      7       4.1092      2.00000
      8       4.1092      2.00000
      9       5.4879      2.00000
     10       5.4879      2.00000
     11       7.5396     -0.00000
     12       7.5396     -0.00000
     13       9.3203     -0.00000
     14       9.3203     -0.00000
     15       9.9868     -0.00000
     16       9.9868     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9683      2.00000
      2      -3.1936      2.00000
      3      -1.6191      2.00000
      4       0.1150      2.00000
      5       2.4018      2.00000
      6       4.1377      2.00000
      7       4.3984      2.00000
      8       5.3771      2.00000
      9       5.6004      2.00000
     10       6.1953      2.00021
     11       8.2750     -0.00000
     12       8.3167     -0.00000
     13       8.7793     -0.00000
     14       9.7166     -0.00000
     15       9.8849     -0.00000
     16      10.8896     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8550      2.00000
      2      -3.0792      2.00000
      3      -1.6849      2.00000
      4       0.0614      2.00000
      5       2.5039      2.00000
      6       3.0392      2.00000
      7       4.5314      2.00000
      8       5.3043      2.00000
      9       5.6302      2.00000
     10       6.7787      1.10954
     11       7.2440     -0.00629
     12       8.3214     -0.00000
     13       8.8776     -0.00000
     14       9.8323     -0.00000
     15      10.6095     -0.00000
     16      11.1600     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5205      2.00000
      2      -2.7412      2.00000
      3      -1.9691      2.00000
      4      -0.1941      2.00000
      5       2.2949      2.00000
      6       2.8136      2.00000
      7       3.7460      2.00000
      8       4.9747      2.00000
      9       5.1214      2.00000
     10       6.4672      2.04407
     11       7.2234     -0.00927
     12       8.9215     -0.00000
     13       9.1355     -0.00000
     14      10.1433     -0.00000
     15      10.8222     -0.00000
     16      11.4491     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9841      2.00000
      2      -2.5553      2.00000
      3      -2.1988      2.00000
      4      -0.7613      2.00000
      5       2.2381      2.00000
      6       3.2563      2.00000
      7       3.6649      2.00000
      8       3.8043      2.00000
      9       4.6016      2.00000
     10       5.2574      2.00000
     11       8.3006     -0.00000
     12       9.5192     -0.00000
     13       9.9807     -0.00000
     14      10.1092     -0.00000
     15      10.4021     -0.00000
     16      11.0931     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2931      2.00000
      2      -3.2931      2.00000
      3      -1.5004      2.00000
      4      -1.5004      2.00000
      5       2.7712      2.00000
      6       2.7712      2.00000
      7       3.8648      2.00000
      8       3.8648      2.00000
      9       4.3472      2.00000
     10       4.3472      2.00000
     11       9.3580     -0.00000
     12       9.3580     -0.00000
     13       9.9441     -0.00000
     14       9.9441     -0.00000
     15      10.9147     -0.00000
     16      10.9147     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5480      2.00000
      2      -2.7911      2.00000
      3      -2.4619      2.00000
      4      -0.7511      2.00000
      5       2.8102      2.00000
      6       4.6524      2.00000
      7       4.6526      2.00000
      8       5.2977      2.00000
      9       6.1112      2.00002
     10       7.0722     -0.06334
     11       7.2146     -0.01085
     12       7.3280     -0.00099
     13       8.6475     -0.00000
     14       8.8055     -0.00000
     15       9.3168     -0.00000
     16      10.5474     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4408      2.00000
      2      -2.6854      2.00000
      3      -2.4346      2.00000
      4      -0.7185      2.00000
      5       2.8961      2.00000
      6       3.3829      2.00000
      7       4.6673      2.00000
      8       4.9412      2.00000
      9       5.4620      2.00000
     10       6.7941      0.97968
     11       7.0173     -0.06763
     12       8.5441     -0.00000
     13       9.0304     -0.00000
     14       9.3273     -0.00000
     15      10.4486     -0.00000
     16      10.5718     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1288      2.00000
      2      -2.4709      2.00000
      3      -2.3254      2.00000
      4      -0.6872      2.00000
      5       2.2244      2.00000
      6       3.1619      2.00000
      7       3.7280      2.00000
      8       3.9795      2.00000
      9       4.6745      2.00000
     10       5.4746      2.00000
     11       8.5446     -0.00000
     12       9.3679     -0.00000
     13      10.0260     -0.00000
     14      10.3059     -0.00000
     15      10.8111     -0.00000
     16      11.0013     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6483      2.00000
      2      -2.6343      2.00000
      3      -1.8585      2.00000
      4      -0.8448      2.00000
      5       1.7062      2.00000
      6       2.7072      2.00000
      7       3.1838      2.00000
      8       3.5803      2.00000
      9       4.2879      2.00000
     10       4.4788      2.00000
     11       9.3952     -0.00000
     12       9.8422     -0.00000
     13      10.0069     -0.00000
     14      10.6941     -0.00000
     15      11.0972     -0.00000
     16      11.6886     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0895      2.00000
      2      -3.0895      2.00000
      3      -1.2931      2.00000
      4      -1.2931      2.00000
      5       1.9194      2.00000
      6       1.9194      2.00000
      7       3.3707      2.00000
      8       3.3707      2.00000
      9       4.1247      2.00000
     10       4.1247      2.00000
     11       9.5694     -0.00000
     12       9.5694     -0.00000
     13      10.6962     -0.00000
     14      10.6962     -0.00000
     15      11.1975     -0.00000
     16      11.1975     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.2394      2.00000
      2      -2.9793      2.00000
      3      -2.4889      2.00000
      4      -1.1541      2.00000
      5       3.1750      2.00000
      6       4.1645      2.00000
      7       5.0288      2.00000
      8       6.0630      2.00000
      9       6.3659      2.01031
     10       6.4417      2.03288
     11       6.6980      1.70478
     12       7.8329     -0.00000
     13       8.1303     -0.00000
     14       8.1403     -0.00000
     15       9.3557     -0.00000
     16      10.4396     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -4.1377      2.00000
      2      -2.9208      2.00000
      3      -2.3895      2.00000
      4      -1.0969      2.00000
      5       3.2348      2.00000
      6       3.7738      2.00000
      7       4.1832      2.00000
      8       4.8181      2.00000
      9       5.3226      2.00000
     10       6.4408      2.03247
     11       7.5839     -0.00000
     12       8.3026     -0.00000
     13       9.1337     -0.00000
     14       9.5269     -0.00000
     15       9.8807     -0.00000
     16      10.4689     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.8468      2.00000
      2      -2.7943      2.00000
      3      -2.1013      2.00000
      4      -0.9732      2.00000
      5       2.4056      2.00000
      6       3.3302      2.00000
      7       3.5092      2.00000
      8       3.9405      2.00000
      9       4.3437      2.00000
     10       4.9819      2.00000
     11       9.3767     -0.00000
     12       9.5543     -0.00000
     13      10.0986     -0.00000
     14      10.2976     -0.00000
     15      10.6726     -0.00000
     16      11.2832     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4206      2.00000
      2      -2.7587      2.00000
      3      -1.6665      2.00000
      4      -0.9470      2.00000
      5       1.6330      2.00000
      6       2.2340      2.00000
      7       3.1338      2.00000
      8       3.6695      2.00000
      9       3.9886      2.00000
     10       4.3320      2.00000
     11       9.2838     -0.00000
     12       9.7530     -0.00000
     13      10.4537     -0.00000
     14      10.8770     -0.00000
     15      11.4335     -0.00000
     16      11.5252     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9891      2.00000
      2      -2.9891      2.00000
      3      -1.2069      2.00000
      4      -1.2069      2.00000
      5       1.5959      2.00000
      6       1.5959      2.00000
      7       3.0998      2.00000
      8       3.0998      2.00000
      9       4.1790      2.00000
     10       4.1790      2.00000
     11       9.3129     -0.00000
     12       9.3129     -0.00000
     13      10.6821     -0.00000
     14      10.6821     -0.00000
     15      12.1243     -0.00000
     16      12.1243     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.5232      2.00000
      2      -2.8469      2.00000
      3      -2.5040      2.00000
      4      -0.6528      2.00000
      5       2.9341      2.00000
      6       4.4410      2.00000
      7       4.6791      2.00000
      8       5.3626      2.00000
      9       6.0647      2.00000
     10       6.9676     -0.01541
     11       7.1652     -0.02396
     12       7.2624     -0.00434
     13       8.7395     -0.00000
     14       8.8241     -0.00000
     15       9.2233     -0.00000
     16      10.8916     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.4164      2.00000
      2      -2.7400      2.00000
      3      -2.4741      2.00000
      4      -0.6268      2.00000
      5       3.0134      2.00000
      6       3.4047      2.00000
      7       4.4725      2.00000
      8       4.9133      2.00000
      9       5.4164      2.00000
     10       6.8575      0.47522
     11       7.0974     -0.05271
     12       8.4532     -0.00000
     13       8.9474     -0.00000
     14       9.1360     -0.00000
     15      10.6682     -0.00000
     16      10.7318     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1060      2.00000
      2      -2.5041      2.00000
      3      -2.3721      2.00000
      4      -0.6208      2.00000
      5       2.2314      2.00000
      6       3.2769      2.00000
      7       3.7129      2.00000
      8       3.9038      2.00000
      9       4.5680      2.00000
     10       5.5758      2.00000
     11       8.6118     -0.00000
     12       9.2081     -0.00000
     13       9.9710     -0.00000
     14      10.2477     -0.00000
     15      10.7614     -0.00000
     16      11.1398     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.6294      2.00000
      2      -2.6426      2.00000
      3      -1.9024      2.00000
      4      -0.8264      2.00000
      5       1.6947      2.00000
      6       2.6773      2.00000
      7       3.2060      2.00000
      8       3.6861      2.00000
      9       4.3225      2.00000
     10       4.4577      2.00000
     11       9.3136     -0.00000
     12       9.6913     -0.00000
     13      10.0829     -0.00000
     14      10.6311     -0.00000
     15      11.0887     -0.00000
     16      11.5887     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.0798      2.00000
      2      -3.0798      2.00000
      3      -1.3170      2.00000
      4      -1.3170      2.00000
      5       1.8910      2.00000
      6       1.8910      2.00000
      7       3.4612      2.00000
      8       3.4612      2.00000
      9       4.1319      2.00000
     10       4.1319      2.00000
     11       9.4389     -0.00000
     12       9.4389     -0.00000
     13      10.6288     -0.00000
     14      10.6288     -0.00000
     15      11.2941     -0.00000
     16      11.2941     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.9479      2.00000
      2      -3.2408      2.00000
      3      -1.6689      2.00000
      4       0.2378      2.00000
      5       2.5010      2.00000
      6       4.1593      2.00000
      7       4.4005      2.00000
      8       5.1711      2.00000
      9       5.5623      2.00000
     10       6.1397      2.00004
     11       8.2385     -0.00000
     12       8.2520     -0.00000
     13       8.5872     -0.00000
     14       9.8394     -0.00000
     15       9.9960     -0.00000
     16      10.9601     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.8349      2.00000
      2      -3.1258      2.00000
      3      -1.7278      2.00000
      4       0.1671      2.00000
      5       2.6002      2.00000
      6       3.0469      2.00000
      7       4.4860      2.00000
      8       5.1295      2.00000
      9       5.6913      2.00000
     10       6.7197      1.56758
     11       7.1686     -0.02280
     12       8.4173     -0.00000
     13       8.7235     -0.00000
     14       9.7978     -0.00000
     15      10.7234     -0.00000
     16      11.2352     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5013      2.00000
      2      -2.7857      2.00000
      3      -1.9916      2.00000
      4      -0.1398      2.00000
      5       2.2798      2.00000
      6       2.9050      2.00000
      7       3.7860      2.00000
      8       4.8667      2.00000
      9       5.0491      2.00000
     10       6.5938      2.04798
     11       7.3031     -0.00179
     12       8.7757     -0.00000
     13       8.9582     -0.00000
     14      10.1017     -0.00000
     15      10.8518     -0.00000
     16      11.5964     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.9673      2.00000
      2      -2.5561      2.00000
      3      -2.2382      2.00000
      4      -0.7608      2.00000
      5       2.2004      2.00000
      6       3.3449      2.00000
      7       3.7173      2.00000
      8       3.7917      2.00000
      9       4.5514      2.00000
     10       5.3878      2.00000
     11       8.3965     -0.00000
     12       9.3524     -0.00000
     13       9.8591     -0.00000
     14       9.8742     -0.00000
     15      10.5091     -0.00000
     16      11.0817     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2816      2.00000
      2      -3.2816      2.00000
      3      -1.5281      2.00000
      4      -1.5281      2.00000
      5       2.7253      2.00000
      6       2.7253      2.00000
      7       3.9467      2.00000
      8       3.9467      2.00000
      9       4.4151      2.00000
     10       4.4151      2.00000
     11       9.4280     -0.00000
     12       9.4280     -0.00000
     13       9.8191     -0.00000
     14       9.8191     -0.00000
     15      10.7292     -0.00000
     16      10.7292     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.2366      2.00000
      2      -3.5104      2.00000
      3      -0.8161      2.00000
      4       1.1195      2.00000
      5       2.1963      2.00000
      6       3.7049      2.00000
      7       3.8060      2.00000
      8       5.0269      2.00000
      9       5.2216      2.00000
     10       6.0203      2.00000
     11       8.3114     -0.00000
     12       8.8010     -0.00000
     13       9.4403     -0.00000
     14      10.2477     -0.00000
     15      10.6545     -0.00000
     16      10.9630     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.3929      2.00000
      3      -1.0420      2.00000
      4       0.8580      2.00000
      5       2.3042      2.00000
      6       3.0729      2.00000
      7       4.5011      2.00000
      8       4.6317      2.00000
      9       5.6112      2.00000
     10       6.2249      2.00046
     11       7.9698     -0.00000
     12       8.4334     -0.00000
     13       9.6200     -0.00000
     14       9.7539     -0.00000
     15      10.8203     -0.00000
     16      11.0053     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.7745      2.00000
      2      -3.0431      2.00000
      3      -1.6917      2.00000
      4       0.1417      2.00000
      5       2.6199      2.00000
      6       2.8894      2.00000
      7       4.4273      2.00000
      8       5.1389      2.00000
      9       5.4537      2.00000
     10       6.5698      2.06613
     11       6.9925     -0.05107
     12       8.4408     -0.00000
     13       8.7866     -0.00000
     14       9.8053     -0.00000
     15      10.5398     -0.00000
     16      11.1658     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.2112      2.00000
      2      -2.5744      2.00000
      3      -2.4712      2.00000
      4      -0.7901      2.00000
      5       3.1128      2.00000
      6       3.2463      2.00000
      7       4.5208      2.00000
      8       4.8867      2.00000
      9       4.9548      2.00000
     10       6.4176      2.02376
     11       6.9015      0.20834
     12       8.2877     -0.00000
     13       8.6995     -0.00000
     14       9.2919     -0.00000
     15      10.1691     -0.00000
     16      10.3942     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4577      2.00000
      2      -3.4577      2.00000
      3      -1.7023      2.00000
      4      -1.7023      2.00000
      5       3.7473      2.00000
      6       3.7473      2.00000
      7       4.0257      2.00000
      8       4.0257      2.00000
      9       5.6294      2.00000
     10       5.6294      2.00000
     11       7.6395     -0.00000
     12       7.6395     -0.00000
     13       9.1077     -0.00000
     14       9.1077     -0.00000
     15       9.9098     -0.00000
     16       9.9098     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.9396      2.00000
      2      -4.2978      2.00000
      3       0.0163      2.00000
      4       0.7222      2.00000
      5       3.6441      2.00000
      6       3.7150      2.00000
      7       4.0429      2.00000
      8       4.2226      2.00000
      9       4.5815      2.00000
     10       5.9179      2.00000
     11       8.0176     -0.00000
     12       9.0336     -0.00000
     13       9.6805     -0.00000
     14      10.2051     -0.00000
     15      10.4691     -0.00000
     16      11.0008     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8221      2.00000
      2      -4.1800      2.00000
      3      -0.3453      2.00000
      4       0.3467      2.00000
      5       3.7663      2.00000
      6       3.8300      2.00000
      7       4.1765      2.00000
      8       4.3691      2.00000
      9       4.7379      2.00000
     10       6.0304      2.00000
     11       7.7949     -0.00000
     12       9.2752     -0.00000
     13       9.7840     -0.00000
     14       9.9396     -0.00000
     15      10.0130     -0.00000
     16      10.3826     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4724      2.00000
      2      -3.8292      2.00000
      3      -1.1989      2.00000
      4      -0.5279      2.00000
      5       4.1124      2.00000
      6       4.1974      2.00000
      7       4.5483      2.00000
      8       4.7758      2.00000
      9       5.1295      2.00000
     10       6.3539      2.00829
     11       7.2038     -0.01309
     12       8.4832     -0.00000
     13       8.6555     -0.00000
     14       9.0624     -0.00000
     15       9.2678     -0.00000
     16       9.3331     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8999      2.00000
      2      -3.2545      2.00000
      3      -2.1934      2.00000
      4      -1.5361      2.00000
      5       4.6322      2.00000
      6       4.7911      2.00000
      7       5.1075      2.00000
      8       5.3795      2.00000
      9       5.6166      2.00000
     10       6.4373      2.03108
     11       6.8558      0.48702
     12       7.3235     -0.00110
     13       7.5089     -0.00000
     14       7.9056     -0.00000
     15       8.1113     -0.00000
     16       8.5172     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.1258      2.00000
      2      -3.1258      2.00000
      3      -2.4755      2.00000
      4      -2.4755      2.00000
      5       5.1487      2.00000
      6       5.1487      2.00000
      7       5.6239      2.00000
      8       5.6239      2.00000
      9       5.9745      2.00000
     10       5.9745      2.00000
     11       6.7433      1.39607
     12       6.7433      1.39607
     13       7.3152     -0.00135
     14       7.3152     -0.00135
     15       7.7489     -0.00000
     16       7.7489     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8522      2.00000
      2      -4.1869      2.00000
      3      -0.3522      2.00000
      4       0.2499      2.00000
      5       3.7768      2.00000
      6       3.9849      2.00000
      7       4.1526      2.00000
      8       4.6268      2.00000
      9       4.7146      2.00000
     10       6.0569      2.00000
     11       7.8842     -0.00000
     12       9.1374     -0.00000
     13       9.7427     -0.00000
     14       9.8171     -0.00000
     15       9.8848     -0.00000
     16      10.3084     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7356      2.00000
      2      -4.0701      2.00000
      3      -0.5947      2.00000
      4       0.0269      2.00000
      5       3.4227      2.00000
      6       3.8282      2.00000
      7       4.0108      2.00000
      8       4.9105      2.00000
      9       5.5590      2.00000
     10       6.1669      2.00009
     11       7.7046     -0.00000
     12       8.4753     -0.00000
     13       8.9181     -0.00000
     14       9.6056     -0.00000
     15      10.0572     -0.00000
     16      10.6316     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3890      2.00000
      2      -3.7232      2.00000
      3      -1.2736      2.00000
      4      -0.6228      2.00000
      5       3.2861      2.00000
      6       3.7312      2.00000
      7       4.2374      2.00000
      8       5.6088      2.00000
      9       6.1659      2.00009
     10       6.5048      2.06090
     11       7.1715     -0.02186
     12       7.2531     -0.00525
     13       7.7668     -0.00000
     14       9.1927     -0.00000
     15      10.0535     -0.00000
     16      10.8011     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8239      2.00000
      2      -3.1578      2.00000
      3      -2.1742      2.00000
      4      -1.5108      2.00000
      5       3.6552      2.00000
      6       4.0811      2.00000
      7       4.7024      2.00000
      8       5.4149      2.00000
      9       5.8017      2.00000
     10       6.2950      2.00249
     11       7.0096     -0.06419
     12       7.0854     -0.05805
     13       7.8410     -0.00000
     14       8.5404     -0.00000
     15       8.9707     -0.00000
     16       9.7824     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0667      2.00000
      2      -3.0667      2.00000
      3      -2.3999      2.00000
      4      -2.3999      2.00000
      5       4.3670      2.00000
      6       4.3670      2.00000
      7       4.8014      2.00000
      8       4.8014      2.00000
      9       5.5756      2.00000
     10       5.5756      2.00000
     11       7.6020     -0.00000
     12       7.6020     -0.00000
     13       8.0183     -0.00000
     14       8.0183     -0.00000
     15       8.7233     -0.00000
     16       8.7233     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5779      2.00000
      2      -3.8918      2.00000
      3      -1.1941      2.00000
      4      -0.6325      2.00000
      5       4.0256      2.00000
      6       4.4915      2.00000
      7       4.7278      2.00000
      8       5.0752      2.00000
      9       5.3830      2.00000
     10       6.3655      2.01025
     11       7.3525     -0.00053
     12       8.7109     -0.00000
     13       8.7717     -0.00000
     14       9.1143     -0.00000
     15       9.1400     -0.00000
     16       9.2559     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4644      2.00000
      2      -3.7783      2.00000
      3      -1.2629      2.00000
      4      -0.6851      2.00000
      5       3.3804      2.00000
      6       3.9346      2.00000
      7       4.1625      2.00000
      8       5.8809      2.00000
      9       6.3944      2.01670
     10       6.4955      2.05697
     11       7.2528     -0.00528
     12       7.3265     -0.00103
     13       7.7936     -0.00000
     14       9.0808     -0.00000
     15      10.1884     -0.00000
     16      10.6824     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1291      2.00000
      2      -3.4432      2.00000
      3      -1.5559      2.00000
      4      -0.9346      2.00000
      5       2.6495      2.00000
      6       3.1689      2.00000
      7       4.4171      2.00000
      8       5.4233      2.00000
      9       5.8508      2.00000
     10       6.7428      1.39999
     11       6.8830      0.30911
     12       7.4927     -0.00001
     13       8.4065     -0.00000
     14       8.9403     -0.00000
     15      11.1586     -0.00000
     16      11.7085     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5911      2.00000
      2      -2.9067      2.00000
      3      -2.1521      2.00000
      4      -1.4908      2.00000
      5       2.6107      2.00000
      6       3.0872      2.00000
      7       4.1005      2.00000
      8       4.5385      2.00000
      9       5.0991      2.00000
     10       6.2768      2.00165
     11       7.3029     -0.00180
     12       8.2498     -0.00000
     13       8.8512     -0.00000
     14       9.5008     -0.00000
     15      10.7233     -0.00000
     16      11.4706     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8969      2.00000
      2      -2.8969      2.00000
      3      -2.2173      2.00000
      4      -2.2173      2.00000
      5       3.1622      2.00000
      6       3.1622      2.00000
      7       3.6234      2.00000
      8       3.6234      2.00000
      9       5.6432      2.00000
     10       5.6432      2.00000
     11       7.8594     -0.00000
     12       7.8594     -0.00000
     13       9.7334     -0.00000
     14       9.7334     -0.00000
     15      10.5340     -0.00000
     16      10.5340     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1611      2.00000
      2      -3.4675      2.00000
      3      -2.0596      2.00000
      4      -1.4885      2.00000
      5       4.4149      2.00000
      6       5.0029      2.00000
      7       5.5521      2.00000
      8       5.5947      2.00000
      9       6.0224      2.00000
     10       6.7134      1.60950
     11       6.8992      0.21965
     12       7.5988     -0.00000
     13       7.8391     -0.00000
     14       8.0640     -0.00000
     15       8.2399     -0.00000
     16       8.4916     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0535      2.00000
      2      -3.3599      2.00000
      3      -2.0364      2.00000
      4      -1.4572      2.00000
      5       3.7186      2.00000
      6       4.3185      2.00000
      7       4.5298      2.00000
      8       5.7815      2.00000
      9       6.2627      2.00118
     10       6.4667      2.04382
     11       6.9521      0.01878
     12       7.2155     -0.01068
     13       8.0230     -0.00000
     14       8.4856     -0.00000
     15       9.5047     -0.00000
     16       9.9643     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7401      2.00000
      2      -3.0469      2.00000
      3      -2.0336      2.00000
      4      -1.4272      2.00000
      5       2.5762      2.00000
      6       3.1584      2.00000
      7       4.2605      2.00000
      8       4.6763      2.00000
      9       5.0589      2.00000
     10       6.4024      2.01895
     11       7.2086     -0.01205
     12       8.2557     -0.00000
     13       9.0707     -0.00000
     14       9.7249     -0.00000
     15      11.1699     -0.00000
     16      11.5519     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2568      2.00000
      2      -2.5662      2.00000
      3      -2.2271      2.00000
      4      -1.5786      2.00000
      5       2.0608      2.00000
      6       2.5960      2.00000
      7       3.1014      2.00000
      8       3.5882      2.00000
      9       5.3138      2.00000
     10       6.1924      2.00019
     11       7.5940     -0.00000
     12       8.2689     -0.00000
     13      10.4073     -0.00000
     14      11.1647     -0.00000
     15      11.2726     -0.00000
     16      12.0109     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6925      2.00000
      2      -2.6925      2.00000
      3      -2.0128      2.00000
      4      -2.0128      2.00000
      5       2.2886      2.00000
      6       2.2886      2.00000
      7       2.7944      2.00000
      8       2.7944      2.00000
      9       5.7866      2.00000
     10       5.7866      2.00000
     11       8.0003     -0.00000
     12       8.0003     -0.00000
     13      11.3656     -0.00000
     14      11.3656     -0.00000
     15      11.5590     -0.00000
     16      11.5590     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.8449      2.00000
      2      -3.2109      2.00000
      3      -2.5462      2.00000
      4      -1.8874      2.00000
      5       4.7693      2.00000
      6       5.3853      2.00000
      7       5.7800      2.00000
      8       5.9156      2.00000
      9       6.4099      2.02123
     10       6.5704      2.06585
     11       6.9962     -0.05467
     12       7.1330     -0.03653
     13       7.3553     -0.00050
     14       7.5184     -0.00000
     15       7.5633     -0.00000
     16       8.2757     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7429      2.00000
      2      -3.1074      2.00000
      3      -2.4928      2.00000
      4      -1.8323      2.00000
      5       4.0710      2.00000
      6       4.6490      2.00000
      7       4.8798      2.00000
      8       5.1666      2.00000
      9       5.8319      2.00000
     10       6.0137      2.00000
     11       7.0743     -0.06256
     12       7.8081     -0.00000
     13       8.3110     -0.00000
     14       8.6575     -0.00000
     15       8.7779     -0.00000
     16       9.3616     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.4508      2.00000
      2      -2.8107      2.00000
      3      -2.3782      2.00000
      4      -1.7132      2.00000
      5       2.7687      2.00000
      6       3.3330      2.00000
      7       3.7262      2.00000
      8       4.2791      2.00000
      9       5.2492      2.00000
     10       6.0414      2.00000
     11       7.3404     -0.00073
     12       8.1925     -0.00000
     13      10.0177     -0.00000
     14      10.4798     -0.00000
     15      10.5829     -0.00000
     16      11.0577     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0225      2.00000
      2      -2.3746      2.00000
      3      -2.3519      2.00000
      4      -1.6850      2.00000
      5       1.9856      2.00000
      6       2.5305      2.00000
      7       2.6160      2.00000
      8       3.1718      2.00000
      9       5.5552      2.00000
     10       6.0477      2.00000
     11       7.6892     -0.00000
     12       8.2116     -0.00000
     13      11.1462     -0.00000
     14      11.5545     -0.00000
     15      11.7863     -0.00000
     16      11.8758     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5880      2.00000
      2      -2.5880      2.00000
      3      -1.9275      2.00000
      4      -1.9275      2.00000
      5       1.9448      2.00000
      6       1.9448      2.00000
      7       2.5152      2.00000
      8       2.5152      2.00000
      9       5.8760      2.00000
     10       5.8760      2.00000
     11       8.0274     -0.00000
     12       8.0274     -0.00000
     13      11.0922     -0.00000
     14      11.0922     -0.00000
     15      12.4439      0.00000
     16      12.4439      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2      -3.5294      2.00000
      3      -2.1368      2.00000
      4      -1.3837      2.00000
      5       4.5892      2.00000
      6       5.0510      2.00000
      7       5.5356      2.00000
      8       5.5387      2.00000
      9       5.9790      2.00000
     10       6.5041      2.06062
     11       6.6463      1.93786
     12       7.5087     -0.00000
     13       7.7083     -0.00000
     14       8.1771     -0.00000
     15       8.4498     -0.00000
     16       8.7942     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -4.0081      2.00000
      2      -3.4207      2.00000
      3      -2.1081      2.00000
      4      -1.3598      2.00000
      5       3.7524      2.00000
      6       4.2750      2.00000
      7       4.7078      2.00000
      8       5.6463      2.00000
      9       6.2136      2.00034
     10       6.4107      2.02147
     11       6.7610      1.25594
     12       7.3192     -0.00123
     13       7.8605     -0.00000
     14       8.8231     -0.00000
     15       9.3974     -0.00000
     16      10.0952     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6977      2.00000
      2      -3.1039      2.00000
      3      -2.0851      2.00000
      4      -1.3569      2.00000
      5       2.5893      2.00000
      6       3.1368      2.00000
      7       4.2210      2.00000
      8       4.7459      2.00000
      9       5.2206      2.00000
     10       6.2207      2.00041
     11       7.0112     -0.06501
     12       8.4363     -0.00000
     13       9.2116     -0.00000
     14       9.5907     -0.00000
     15      11.0985     -0.00000
     16      11.5901     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2216      2.00000
      2      -2.6137      2.00000
      3      -2.2422      2.00000
      4      -1.5583      2.00000
      5       2.0369      2.00000
      6       2.6277      2.00000
      7       3.0290      2.00000
      8       3.6917      2.00000
      9       5.4353      2.00000
     10       6.1275      2.00003
     11       7.4349     -0.00005
     12       8.3335     -0.00000
     13      10.5797     -0.00000
     14      10.9564     -0.00000
     15      11.1839     -0.00000
     16      11.8857     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.6744      2.00000
      2      -2.6744      2.00000
      3      -2.0376      2.00000
      4      -2.0376      2.00000
      5       2.2315      2.00000
      6       2.2315      2.00000
      7       2.8741      2.00000
      8       2.8741      2.00000
      9       5.8365      2.00000
     10       5.8365      2.00000
     11       7.9251     -0.00000
     12       7.9251     -0.00000
     13      11.2270     -0.00000
     14      11.2270     -0.00000
     15      11.6575     -0.00000
     16      11.6575     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.5397      2.00000
      2      -3.9431      2.00000
      3      -1.2871      2.00000
      4      -0.5049      2.00000
      5       4.1682      2.00000
      6       4.5307      2.00000
      7       4.7852      2.00000
      8       5.0269      2.00000
      9       5.2826      2.00000
     10       6.1958      2.00021
     11       7.0571     -0.06811
     12       8.5926     -0.00000
     13       8.6572     -0.00000
     14       9.2896     -0.00000
     15       9.3939     -0.00000
     16       9.5087     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.4267      2.00000
      2      -3.8290      2.00000
      3      -1.3429      2.00000
      4      -0.5752      2.00000
      5       3.3910      2.00000
      6       3.9264      2.00000
      7       4.2975      2.00000
      8       5.8853      2.00000
      9       6.3143      2.00378
     10       6.3646      2.01007
     11       7.0430     -0.07062
     12       7.2066     -0.01247
     13       7.8887     -0.00000
     14       9.4199     -0.00000
     15      10.1461     -0.00000
     16      10.7311     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.0932      2.00000
      2      -3.4915      2.00000
      3      -1.5980      2.00000
      4      -0.8771      2.00000
      5       2.6163      2.00000
      6       3.2121      2.00000
      7       4.5612      2.00000
      8       5.2782      2.00000
      9       6.0187      2.00000
     10       6.5928      2.04910
     11       6.7066      1.65294
     12       7.6611     -0.00000
     13       8.1828     -0.00000
     14       9.1456     -0.00000
     15      11.2160     -0.00000
     16      11.5960     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.5596      2.00000
      2      -2.9491      2.00000
      3      -2.1536      2.00000
      4      -1.4893      2.00000
      5       2.5342      2.00000
      6       3.1920      2.00000
      7       4.0160      2.00000
      8       4.6517      2.00000
      9       5.2211      2.00000
     10       6.2488      2.00084
     11       7.1568     -0.02694
     12       8.2975     -0.00000
     13       8.9769     -0.00000
     14       9.2918     -0.00000
     15      10.9056     -0.00000
     16      11.2377     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.8755      2.00000
      2      -2.8755      2.00000
      3      -2.2465      2.00000
      4      -2.2465      2.00000
      5       3.0643      2.00000
      6       3.0643      2.00000
      7       3.7601      2.00000
      8       3.7601      2.00000
      9       5.7040      2.00000
     10       5.7040      2.00000
     11       7.7661     -0.00000
     12       7.7661     -0.00000
     13       9.9344     -0.00000
     14       9.9344     -0.00000
     15      10.2786     -0.00000
     16      10.2786     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.8320      2.00000
      2      -4.2140      2.00000
      3      -0.4259      2.00000
      4       0.3532      2.00000
      5       3.8453      2.00000
      6       4.0419      2.00000
      7       4.1731      2.00000
      8       4.5451      2.00000
      9       4.6894      2.00000
     10       5.9664      2.00000
     11       7.6835     -0.00000
     12       9.1393     -0.00000
     13       9.7361     -0.00000
     14       9.7733     -0.00000
     15      10.0863     -0.00000
     16      10.4497     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7156      2.00000
      2      -4.0970      2.00000
      3      -0.6481      2.00000
      4       0.1010      2.00000
      5       3.3900      2.00000
      6       3.8988      2.00000
      7       4.0587      2.00000
      8       4.9903      2.00000
      9       5.4392      2.00000
     10       6.0779      2.00001
     11       7.5467     -0.00000
     12       8.3337     -0.00000
     13       9.0938     -0.00000
     14       9.7790     -0.00000
     15      10.1336     -0.00000
     16      10.5726     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.3699      2.00000
      2      -3.7490      2.00000
      3      -1.2915      2.00000
      4      -0.5988      2.00000
      5       3.1990      2.00000
      6       3.8497      2.00000
      7       4.3129      2.00000
      8       5.6635      2.00000
      9       6.0977      2.00001
     10       6.4068      2.02025
     11       7.0322     -0.07076
     12       7.2260     -0.00884
     13       7.8714     -0.00000
     14       9.2764     -0.00000
     15      10.2136     -0.00000
     16      10.5970     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.8067      2.00000
      2      -3.1810      2.00000
      3      -2.1705      2.00000
      4      -1.5160      2.00000
      5       3.5397      2.00000
      6       4.2390      2.00000
      7       4.7820      2.00000
      8       5.2630      2.00000
      9       5.9663      2.00000
     10       6.2791      2.00174
     11       6.9867     -0.04469
     12       7.1861     -0.01748
     13       7.6393     -0.00000
     14       8.5477     -0.00000
     15       9.1638     -0.00000
     16       9.5356     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0535      2.00000
      2      -3.0535      2.00000
      3      -2.4177      2.00000
      4      -2.4177      2.00000
      5       4.2604      2.00000
      6       4.2604      2.00000
      7       4.9401      2.00000
      8       4.9401      2.00000
      9       5.6248      2.00000
     10       5.6248      2.00000
     11       7.5885     -0.00000
     12       7.5885     -0.00000
     13       8.1444     -0.00000
     14       8.1444     -0.00000
     15       8.5008     -0.00000
     16       8.5008     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.715 -67.213   0.024  -0.006  -0.000   0.039  -0.010  -0.000
-67.213 116.172  -0.040   0.010   0.000  -0.065   0.016   0.000
  0.024  -0.040   9.176   0.000  -0.000  14.612   0.000  -0.000
 -0.006   0.010   0.000   9.176  -0.000   0.000  14.613  -0.000
 -0.000   0.000  -0.000  -0.000   9.176  -0.000  -0.000  14.613
  0.039  -0.065  14.612   0.000  -0.000  23.279   0.001  -0.000
 -0.010   0.016   0.000  14.613  -0.000   0.001  23.281  -0.000
 -0.000   0.000  -0.000  -0.000  14.613  -0.000  -0.000  23.280
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.000   0.005
  0.000  -0.001  -0.001   0.003   0.000  -0.002   0.006   0.000
  0.000  -0.001  -0.002  -0.001   0.000  -0.003  -0.002   0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001
  0.000  -0.000  -0.004   0.000  -0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.008  -0.077   0.016   0.000   0.013  -0.002   0.000   0.000  -0.000  -0.005   0.000   0.001
  0.008   0.006   0.038  -0.009   0.000  -0.010   0.002   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.077   0.038   2.674  -0.020  -0.000  -0.678   0.002   0.000   0.000  -0.005  -0.035   0.000  -0.008
  0.016  -0.009  -0.020   2.487   0.000   0.002  -0.613   0.000   0.000   0.033  -0.018   0.000  -0.003
  0.000   0.000   0.000   0.000   2.672   0.000   0.000  -0.677   0.093   0.000   0.000  -0.010   0.000
  0.013  -0.010  -0.678   0.002   0.000   0.202  -0.001   0.000   0.000   0.001   0.009  -0.000   0.002
 -0.002   0.002   0.002  -0.613   0.000  -0.001   0.179   0.000   0.000  -0.008   0.004   0.000   0.001
  0.000   0.000   0.000   0.000  -0.677   0.000   0.000   0.203  -0.024  -0.000   0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.093   0.000   0.000  -0.024   0.020   0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.005   0.033  -0.000   0.001  -0.008   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.005   0.000  -0.035  -0.018   0.000   0.009   0.004  -0.000   0.000   0.003   0.021   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.010   0.000   0.000   0.003  -0.001   0.000   0.000   0.005  -0.000
  0.001  -0.000  -0.008  -0.003  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0344
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.74424    -7.74424    -7.74424
  Ewald    -212.34429  -217.38877  -219.97463    -0.00000     1.41148    -0.00000
  Hartree     8.93258     6.27017     8.34970    -0.00000     0.56395    -0.00000
  E(xc)     -80.06255   -79.98766   -79.86085    -0.00000     0.04493     0.00000
  Local    -104.86450   -97.23740   -97.91966     0.00000    -1.78879     0.00000
  n-local   331.45906   331.06804   329.83066    -0.15036    -0.30005    -1.21723
  augment   -68.57260   -68.45013   -68.48416     0.00000     0.08486    -0.00000
  Kinetic   133.56452   133.18765   135.70333     0.83228    -0.25901     0.17252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.36798    -0.28236    -0.09985     0.00000    -0.24263     0.00000
  in kB       4.78797    -3.67384    -1.29913     0.00000    -3.15692     0.00000
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      123.14
      direct lattice vectors                 reciprocal lattice vectors
     4.313114728  0.000000000  0.000000000     0.231851009  0.000000000  0.000000000
     0.000000000  4.530316108 -0.397287944     0.000000000  0.218501536 -0.025470123
     0.000000000  0.727153511  6.238060167     0.000000000  0.013915869  0.158684110

  length of vectors
     4.313114728  4.547702909  6.280298311     0.231851009  0.219981018  0.159293121


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.301E-13 0.810E+01 -.296E+01   0.247E-14 -.114E+02 0.374E+01   0.694E-17 0.320E+01 -.716E+00   0.394E-14 -.345E-02 0.139E-02
   -.213E-13 -.700E+01 -.142E+01   -.257E-16 0.935E+01 0.168E+01   0.000E+00 -.223E+01 -.242E+00   -.361E-14 0.359E-02 0.457E-03
   -.313E-13 0.700E+01 0.142E+01   0.164E-14 -.935E+01 -.168E+01   0.000E+00 0.223E+01 0.242E+00   0.387E-14 -.359E-02 -.457E-03
   -.193E-13 -.810E+01 0.296E+01   -.416E-14 0.114E+02 -.374E+01   -.694E-17 -.320E+01 0.716E+00   -.356E-14 0.345E-02 -.139E-02
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.194E-05 0.164E-04   -.735E-16 -.178E-14 -.444E-15   0.000E+00 0.000E+00 0.000E+00   0.636E-15 0.537E-10 0.103E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.23484      3.89642      4.36790         0.000000     -0.093192      0.063547
      1.07828      1.38936      4.59154         0.000000      0.123898      0.025623
      3.23484      3.86811      1.24924         0.000000     -0.123898     -0.025623
      1.07828      1.36105      1.47287         0.000000      0.093192     -0.063547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.29963766 eV

  energy  without entropy=      -16.30111146  energy(sigma->0) =      -16.30012893
 
 d Force = 0.7468986E-02[ 0.765E-02, 0.729E-02]  d Energy = 0.1203938E-01-0.457E-02
 d Force = 0.6906566E+00[ 0.639E+00, 0.743E+00]  d Ewald  = 0.2959818E+01-0.227E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.012039  1 .order   -0.011900   -0.012497   -0.011302
  (g-gl).g = 0.344E-02      g.g   = 0.662E-02  gl.gl    = 0.568E-02
 g(Force)  = 0.228E-02   g(Stress)= 0.434E-02 ortho     = 0.468E-03
 gamma     =   0.60560
 trial     =   1.81122
 opt step  =   7.24487  (harmonic =  18.95019) maximal distance =0.08178114
 next E    =   -16.352974   (d E  =  -0.06538)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.7673: real time    4.8126


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0097
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8978: real time    0.9016
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9122: real time    0.9229

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.2889633E-01  (-0.6982616E+00)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1695674 magnetization 

 Broyden mixing:
  rms(total) = 0.88839E-01    rms(broyden)= 0.88832E-01
  rms(prec ) = 0.17008E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -22.74359514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.63403660
  PAW double counting   =      1136.17193233     -920.54480679
  entropy T*S    EENTRO =         0.00248478
  eigenvalues    EBANDS =        40.79600071
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32853878 eV

  energy without entropy =      -16.33102356  energy(sigma->0) =      -16.32936704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9792: real time    0.9801
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9930: real time    1.0035

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.3859646E-02  (-0.2960249E-01)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1659792 magnetization 

 Broyden mixing:
  rms(total) = 0.56951E-01    rms(broyden)= 0.56951E-01
  rms(prec ) = 0.10634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4786
  1.4786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -22.08090616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.56987706
  PAW double counting   =      1143.92585735     -928.29476380
  entropy T*S    EENTRO =         0.00266362
  eigenvalues    EBANDS =        40.06114568
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33239843 eV

  energy without entropy =      -16.33506204  energy(sigma->0) =      -16.33328630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9287: real time    0.9303
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9426: real time    0.9547

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) : 0.1322651E-01  (-0.2893314E-02)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1827015 magnetization 

 Broyden mixing:
  rms(total) = 0.13257E-01    rms(broyden)= 0.13257E-01
  rms(prec ) = 0.21437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5609
  0.9898  2.1320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -21.30444406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.47007123
  PAW double counting   =      1172.84153234     -957.20631556
  entropy T*S    EENTRO =         0.00285006
  eigenvalues    EBANDS =        39.19379460
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.31917192 eV

  energy without entropy =      -16.32202197  energy(sigma->0) =      -16.32012194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0028: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0056: real time    1.0068
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0209: real time    1.0321

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1140466E-03  (-0.2485147E-03)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1869471 magnetization 

 Broyden mixing:
  rms(total) = 0.11639E-01    rms(broyden)= 0.11639E-01
  rms(prec ) = 0.13548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7150
  1.2004  1.9723  1.9723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -21.20463834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45160033
  PAW double counting   =      1172.28190123     -956.65586449
  entropy T*S    EENTRO =         0.00286368
  eigenvalues    EBANDS =        39.08479845
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.31905787 eV

  energy without entropy =      -16.32192155  energy(sigma->0) =      -16.32001243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0039: real time    0.0134
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9482: real time    0.9491
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9639: real time    0.9743

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.4794403E-04  (-0.1297902E-04)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1876566 magnetization 

 Broyden mixing:
  rms(total) = 0.48040E-02    rms(broyden)= 0.48040E-02
  rms(prec ) = 0.51853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6999
  2.5714  2.0334  1.0975  1.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -21.18492981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.44603105
  PAW double counting   =      1162.76233815     -947.14681745
  entropy T*S    EENTRO =         0.00285736
  eigenvalues    EBANDS =        39.07009094
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.31900993 eV

  energy without entropy =      -16.32186729  energy(sigma->0) =      -16.31996238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0108: real time    0.0117
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9218: real time    0.9229
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9353: real time    0.9373

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.6145303E-06  (-0.3963552E-05)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1876566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.99337797
  Ewald energy   TEWEN  =      -658.18592365
  -Hartree energ DENC   =       -21.18509932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.44491325
  PAW double counting   =      1157.03615783     -941.42633414
  entropy T*S    EENTRO =         0.00285253
  eigenvalues    EBANDS =        39.07484386
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.31901054 eV

  energy without entropy =      -16.32186308  energy(sigma->0) =      -16.31996139


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.7600       2 -85.8219       3 -85.8219       4 -85.7600
 
 
 
 E-fermi :   7.1397     XC(G=0):  -9.6217     alpha+bet :-12.0032


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2716      2.00000
      2      -2.8891      2.00000
      3      -0.1562      2.00000
      4       1.5640      2.00000
      5       2.4746      2.00000
      6       3.6079      2.00000
      7       3.7926      2.00000
      8       5.3059      2.00000
      9       5.5079      2.00000
     10       5.8045      2.00000
     11       9.1238     -0.00000
     12      10.3127     -0.00000
     13      10.5144     -0.00000
     14      10.8152     -0.00000
     15      11.1612     -0.00000
     16      11.7528     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1561      2.00000
      2      -2.7725      2.00000
      3      -0.5791      2.00000
      4       1.6575      2.00000
      5       2.0230      2.00000
      6       3.8609      2.00000
      7       3.8745      2.00000
      8       5.3163      2.00000
      9       5.7274      2.00000
     10       5.9195      2.00000
     11       9.3348     -0.00000
     12       9.8200     -0.00000
     13      10.2390     -0.00000
     14      10.4423     -0.00000
     15      11.2424     -0.00000
     16      11.7333     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8116      2.00000
      2      -2.4244      2.00000
      3      -1.5095      2.00000
      4       0.9757      2.00000
      5       2.0223      2.00000
      6       4.2222      2.00000
      7       4.4549      2.00000
      8       4.8236      2.00000
      9       6.0711      2.00000
     10       6.6716      2.00458
     11       8.3821     -0.00000
     12       8.5709     -0.00000
     13      10.3608     -0.00000
     14      10.7272     -0.00000
     15      10.8206     -0.00000
     16      11.1662     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2459      2.00000
      2      -2.5376      2.00000
      3      -1.8507      2.00000
      4      -0.0993      2.00000
      5       2.5456      2.00000
      6       4.0408      2.00000
      7       4.8663      2.00000
      8       5.1681      2.00000
      9       6.7060      2.00893
     10       7.1715      0.73444
     11       7.2045      0.48259
     12       7.5884     -0.00675
     13       9.1512     -0.00000
     14       9.7046     -0.00000
     15      11.2099     -0.00000
     16      12.0132     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4759      2.00000
      2      -3.4759      2.00000
      3      -1.0656      2.00000
      4      -1.0656      2.00000
      5       3.2407      2.00000
      6       3.2407      2.00000
      7       5.6057      2.00000
      8       5.6057      2.00000
      9       6.3942      2.00000
     10       6.3942      2.00000
     11       7.6267     -0.00308
     12       7.6267     -0.00308
     13       8.7895     -0.00000
     14       8.7895     -0.00000
     15      11.7430     -0.00000
     16      11.7430     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1618      2.00000
      2      -2.7798      2.00000
      3      -0.5743      2.00000
      4       1.6593      2.00000
      5       2.0240      2.00000
      6       3.7431      2.00000
      7       4.0085      2.00000
      8       5.4026      2.00000
      9       5.6461      2.00000
     10       5.9530      2.00000
     11       9.2937     -0.00000
     12       9.7392     -0.00000
     13      10.3502     -0.00000
     14      10.4496     -0.00000
     15      11.1901     -0.00000
     16      11.6468     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0473      2.00000
      2      -2.6640      2.00000
      3      -0.8471      2.00000
      4       1.6384      2.00000
      5       1.8467      2.00000
      6       3.2335      2.00000
      7       4.8331      2.00000
      8       5.0035      2.00000
      9       5.3609      2.00000
     10       6.8383      2.05466
     11       8.2308     -0.00000
     12      10.0484     -0.00000
     13      10.3351     -0.00000
     14      10.5091     -0.00000
     15      10.9438     -0.00000
     16      10.9960     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7065      2.00000
      2      -2.3188      2.00000
      3      -1.5776      2.00000
      4       0.9063      2.00000
      5       2.1193      2.00000
      6       3.1200      2.00000
      7       4.7026      2.00000
      8       5.1145      2.00000
      9       5.7756      2.00000
     10       6.8300      2.05090
     11       7.8430     -0.00001
     12       9.0385     -0.00000
     13      10.1745     -0.00000
     14      10.6198     -0.00000
     15      10.8697     -0.00000
     16      11.4710     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1494      2.00000
      2      -2.5037      2.00000
      3      -1.7523      2.00000
      4      -0.0603      2.00000
      5       2.6288      2.00000
      6       3.5126      2.00000
      7       4.0433      2.00000
      8       5.3195      2.00000
      9       5.5464      2.00000
     10       6.9254      2.06210
     11       7.4734     -0.03988
     12       9.1018     -0.00000
     13       9.1824     -0.00000
     14      10.7984     -0.00000
     15      11.1865     -0.00000
     16      11.2951     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3985      2.00000
      2      -3.3985      2.00000
      3      -0.9842      2.00000
      4      -0.9842      2.00000
      5       3.2960      2.00000
      6       3.2960      2.00000
      7       4.2844      2.00000
      8       4.2844      2.00000
      9       6.3553      2.00000
     10       6.3553      2.00000
     11       7.9967     -0.00000
     12       7.9967     -0.00000
     13      10.1686     -0.00000
     14      10.1686     -0.00000
     15      11.2465     -0.00000
     16      11.2465     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8375      2.00000
      2      -2.4585      2.00000
      3      -1.4793      2.00000
      4       1.0080      2.00000
      5       2.0035      2.00000
      6       4.1417      2.00000
      7       4.5999      2.00000
      8       4.8598      2.00000
      9       6.0517      2.00000
     10       6.7719      2.02596
     11       8.3927     -0.00000
     12       8.5304     -0.00000
     13      10.3695     -0.00000
     14      10.6454     -0.00000
     15      10.7128     -0.00000
     16      11.2396     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7266      2.00000
      2      -2.3454      2.00000
      3      -1.5522      2.00000
      4       0.9337      2.00000
      5       2.1048      2.00000
      6       3.1160      2.00000
      7       4.7380      2.00000
      8       5.1084      2.00000
      9       5.8501      2.00000
     10       6.8065      2.04011
     11       7.9237     -0.00000
     12       8.9854     -0.00000
     13      10.1325     -0.00000
     14      10.5538     -0.00000
     15      10.8622     -0.00000
     16      11.5250     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3989      2.00000
      2      -2.0117      2.00000
      3      -1.8535      2.00000
      4       0.6183      2.00000
      5       2.3995      2.00000
      6       2.4234      2.00000
      7       4.2477      2.00000
      8       4.6084      2.00000
      9       5.1747      2.00000
     10       7.2410      0.25267
     11       7.5084     -0.02564
     12       9.5844     -0.00000
     13       9.9679     -0.00000
     14      10.9772     -0.00000
     15      11.2796     -0.00000
     16      12.4784     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8724      2.00000
      2      -2.4548      2.00000
      3      -1.4695      2.00000
      4      -0.0015      2.00000
      5       2.3809      2.00000
      6       2.8646      2.00000
      7       3.8921      2.00000
      8       3.9896      2.00000
      9       4.4237      2.00000
     10       6.0096      2.00000
     11       8.7694     -0.00000
     12       9.8438     -0.00000
     13      10.7729     -0.00000
     14      10.9286     -0.00000
     15      10.9926     -0.00000
     16      12.0293     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1908      2.00000
      2      -3.1908      2.00000
      3      -0.7654      2.00000
      4      -0.7654      2.00000
      5       2.9263      2.00000
      6       2.9263      2.00000
      7       3.4379      2.00000
      8       3.4379      2.00000
      9       5.0003      2.00000
     10       5.0003      2.00000
     11       9.9355     -0.00000
     12       9.9355     -0.00000
     13      10.2094     -0.00000
     14      10.2094     -0.00000
     15      12.0448     -0.00000
     16      12.0448     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3274      2.00000
      2      -2.4567      2.00000
      3      -1.9414      2.00000
      4       0.0033      2.00000
      5       2.4943      2.00000
      6       4.1028      2.00000
      7       4.7686      2.00000
      8       5.3626      2.00000
      9       6.6652      2.00401
     10       7.1366      1.02615
     11       7.3612     -0.06599
     12       7.6960     -0.00060
     13       9.1181     -0.00000
     14       9.7016     -0.00000
     15      11.0315     -0.00000
     16      11.6594     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2243      2.00000
      2      -2.4247      2.00000
      3      -1.8374      2.00000
      4       0.0389      2.00000
      5       2.5813      2.00000
      6       3.4810      2.00000
      7       4.1020      2.00000
      8       5.3989      2.00000
      9       5.5719      2.00000
     10       6.9273      2.06082
     11       7.5895     -0.00660
     12       9.0668     -0.00000
     13       9.2106     -0.00000
     14      10.6529     -0.00000
     15      11.2020     -0.00000
     16      11.3145     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9247      2.00000
      2      -2.3926      2.00000
      3      -1.5321      2.00000
      4       0.0762      2.00000
      5       2.3433      2.00000
      6       2.8297      2.00000
      7       3.9337      2.00000
      8       4.0375      2.00000
      9       4.3899      2.00000
     10       6.0797      2.00000
     11       8.7726     -0.00000
     12       9.7987     -0.00000
     13      10.7886     -0.00000
     14      10.9110     -0.00000
     15      11.0539     -0.00000
     16      11.9923     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4663      2.00000
      2      -2.5336      2.00000
      3      -1.0568      2.00000
      4      -0.0738      2.00000
      5       1.8147      2.00000
      6       2.7573      2.00000
      7       3.1929      2.00000
      8       3.6813      2.00000
      9       4.0159      2.00000
     10       4.8457      2.00000
     11       9.3362     -0.00000
     12      10.0159     -0.00000
     13      10.4496     -0.00000
     14      12.0800     -0.00000
     15      12.1839     -0.00000
     16      12.5454     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9422      2.00000
      2      -2.9422      2.00000
      3      -0.5054      2.00000
      4      -0.5054      2.00000
      5       1.9880      2.00000
      6       1.9880      2.00000
      7       3.5653      2.00000
      8       3.5653      2.00000
      9       4.0408      2.00000
     10       4.0408      2.00000
     11       9.4336     -0.00000
     12       9.4336     -0.00000
     13      11.7150     -0.00000
     14      11.7150     -0.00000
     15      12.4762     -0.00000
     16      12.4762     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8920      2.00000
      2      -3.0537      2.00000
      3      -1.5253      2.00000
      4      -0.5960      2.00000
      5       2.9342      2.00000
      6       3.5574      2.00000
      7       5.3053      2.00000
      8       6.1321      2.00000
      9       6.3355      2.00000
     10       6.4427      2.00001
     11       7.2262      0.33827
     12       8.3796     -0.00000
     13       8.5765     -0.00000
     14       8.7487     -0.00000
     15      11.2304     -0.00000
     16      11.9467     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7977      2.00000
      2      -2.9895      2.00000
      3      -1.4273      2.00000
      4      -0.5265      2.00000
      5       3.0041      2.00000
      6       3.5987      2.00000
      7       3.9595      2.00000
      8       4.6853      2.00000
      9       6.0274      2.00000
     10       6.8360      2.05361
     11       7.7199     -0.00032
     12       8.2737     -0.00000
     13       9.9794     -0.00000
     14      10.3915     -0.00000
     15      10.9033     -0.00000
     16      11.4776     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5316      2.00000
      2      -2.8336      2.00000
      3      -1.1500      2.00000
      4      -0.3581      2.00000
      5       2.6189      2.00000
      6       3.1829      2.00000
      7       3.2599      2.00000
      8       3.6918      2.00000
      9       4.6686      2.00000
     10       5.3684      2.00000
     11       9.7504     -0.00000
     12       9.9566     -0.00000
     13      10.1853     -0.00000
     14      10.4289     -0.00000
     15      11.9473     -0.00000
     16      12.0713     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1574      2.00000
      2      -2.7154      2.00000
      3      -0.7555      2.00000
      4      -0.2391      2.00000
      5       1.7823      2.00000
      6       2.1913      2.00000
      7       3.3948      2.00000
      8       3.7326      2.00000
      9       3.8296      2.00000
     10       4.2555      2.00000
     11       9.2926     -0.00000
     12       9.5694     -0.00000
     13      11.6264     -0.00000
     14      11.8361     -0.00000
     15      12.3004     -0.00000
     16      12.6539      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8216      2.00000
      2      -2.8216      2.00000
      3      -0.3825      2.00000
      4      -0.3825      2.00000
      5       1.6472      2.00000
      6       1.6472      2.00000
      7       3.4950      2.00000
      8       3.4950      2.00000
      9       3.8023      2.00000
     10       3.8023      2.00000
     11       9.1500     -0.00000
     12       9.1500     -0.00000
     13      12.4924     -0.00000
     14      12.4924     -0.00000
     15      12.6010      0.00000
     16      12.6010      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1281      2.00000
      2      -3.2928      2.00000
      3      -0.0093      2.00000
      4       1.9502      2.00000
      5       2.3463      2.00000
      6       3.7418      2.00000
      7       3.8022      2.00000
      8       5.1689      2.00000
      9       5.2485      2.00000
     10       6.6287      2.00181
     11       8.7342     -0.00000
     12       9.2267     -0.00000
     13      10.6439     -0.00000
     14      10.9075     -0.00000
     15      10.9326     -0.00000
     16      11.8875     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0125      2.00000
      2      -3.1766      2.00000
      3      -0.4330      2.00000
      4       1.5105      2.00000
      5       2.4342      2.00000
      6       3.9095      2.00000
      7       4.0208      2.00000
      8       5.2910      2.00000
      9       5.5857      2.00000
     10       6.4350      2.00001
     11       8.8337     -0.00000
     12       9.4529     -0.00000
     13       9.9709     -0.00000
     14      10.3624     -0.00000
     15      11.0278     -0.00000
     16      11.5345     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6680      2.00000
      2      -2.8299      2.00000
      3      -1.3645      2.00000
      4       0.5346      2.00000
      5       2.7539      2.00000
      6       4.2942      2.00000
      7       4.5995      2.00000
      8       5.5018      2.00000
      9       5.8559      2.00000
     10       6.4659      2.00002
     11       8.4980     -0.00000
     12       8.6694     -0.00000
     13       9.2289     -0.00000
     14      10.0575     -0.00000
     15      10.5197     -0.00000
     16      11.1723     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1021      2.00000
      2      -2.3937      2.00000
      3      -2.2587      2.00000
      4      -0.5241      2.00000
      5       3.2803      2.00000
      6       4.6776      2.00000
      7       5.0839      2.00000
      8       5.3153      2.00000
      9       6.4547      2.00001
     10       7.0780      1.49549
     11       7.2653      0.13585
     12       7.5554     -0.01230
     13       8.7937     -0.00000
     14       9.3662     -0.00000
     15       9.7574     -0.00000
     16      11.1088     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3320      2.00000
      2      -3.3320      2.00000
      3      -1.4798      2.00000
      4      -1.4798      2.00000
      5       3.9713      2.00000
      6       3.9713      2.00000
      7       5.7407      2.00000
      8       5.7407      2.00000
      9       6.5160      2.00009
     10       6.5160      2.00009
     11       7.3534     -0.06173
     12       7.3534     -0.06173
     13       8.4323     -0.00000
     14       8.4323     -0.00000
     15      10.4067     -0.00000
     16      10.4067     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0266      2.00000
      2      -3.1630      2.00000
      3      -0.3997      2.00000
      4       1.4370      2.00000
      5       2.3961      2.00000
      6       3.8681      2.00000
      7       4.0519      2.00000
      8       5.4023      2.00000
      9       5.6216      2.00000
     10       6.4828      2.00003
     11       8.8770     -0.00000
     12       9.4423     -0.00000
     13       9.9207     -0.00000
     14      10.4951     -0.00000
     15      10.9899     -0.00000
     16      11.2666     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9120      2.00000
      2      -3.0479      2.00000
      3      -0.6816      2.00000
      4       1.1745      2.00000
      5       2.4996      2.00000
      6       3.3340      2.00000
      7       4.7516      2.00000
      8       4.9374      2.00000
      9       6.1342      2.00000
     10       6.7308      2.01381
     11       8.3922     -0.00000
     12       9.0485     -0.00000
     13       9.8856     -0.00000
     14      10.1656     -0.00000
     15      11.0731     -0.00000
     16      11.2842     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5709      2.00000
      2      -2.7052      2.00000
      3      -1.4268      2.00000
      4       0.4522      2.00000
      5       2.8123      2.00000
      6       3.2629      2.00000
      7       4.6369      2.00000
      8       5.6178      2.00000
      9       5.8865      2.00000
     10       7.0076      1.89058
     11       7.6584     -0.00151
     12       8.5879     -0.00000
     13       9.3828     -0.00000
     14      10.2526     -0.00000
     15      11.1068     -0.00000
     16      11.6036     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0129      2.00000
      2      -2.3618      2.00000
      3      -2.1436      2.00000
      4      -0.4812      2.00000
      5       3.3213      2.00000
      6       3.6778      2.00000
      7       4.6982      2.00000
      8       5.2648      2.00000
      9       5.5199      2.00000
     10       6.8528      2.06090
     11       7.1940      0.55919
     12       8.9759     -0.00000
     13       9.1538     -0.00000
     14       9.8710     -0.00000
     15      10.9941     -0.00000
     16      11.0704     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2602      2.00000
      2      -3.2602      2.00000
      3      -1.3859      2.00000
      4      -1.3859      2.00000
      5       3.9664      2.00000
      6       3.9664      2.00000
      7       4.5133      2.00000
      8       4.5133      2.00000
      9       5.9499      2.00000
     10       5.9499      2.00000
     11       8.0518     -0.00000
     12       8.0518     -0.00000
     13       9.9831     -0.00000
     14       9.9831     -0.00000
     15      10.4768     -0.00000
     16      10.4768     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7104      2.00000
      2      -2.8211      2.00000
      3      -1.2982      2.00000
      4       0.4696      2.00000
      5       2.6640      2.00000
      6       4.2582      2.00000
      7       4.6544      2.00000
      8       5.7756      2.00000
      9       5.8224      2.00000
     10       6.5709      2.00043
     11       8.5774     -0.00000
     12       8.6445     -0.00000
     13       9.3526     -0.00000
     14       9.9878     -0.00000
     15      10.2780     -0.00000
     16      11.2753     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5993      2.00000
      2      -2.7093      2.00000
      3      -1.3766      2.00000
      4       0.4110      2.00000
      5       2.7643      2.00000
      6       3.2169      2.00000
      7       4.7867      2.00000
      8       5.6460      2.00000
      9       6.0043      2.00000
     10       6.9873      1.95926
     11       7.7143     -0.00037
     12       8.5292     -0.00000
     13       9.4104     -0.00000
     14      10.3214     -0.00000
     15      10.9256     -0.00000
     16      11.5393     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2707      2.00000
      2      -2.3789      2.00000
      3      -1.6947      2.00000
      4       0.1435      2.00000
      5       2.5254      2.00000
      6       3.0683      2.00000
      7       4.0145      2.00000
      8       5.3122      2.00000
      9       5.4457      2.00000
     10       6.8551      2.06179
     11       7.5474     -0.01409
     12       9.3937     -0.00000
     13       9.6823     -0.00000
     14      10.4815     -0.00000
     15      11.3844     -0.00000
     16      11.9272     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7422      2.00000
      2      -2.3107      2.00000
      3      -1.8478      2.00000
      4      -0.4292      2.00000
      5       2.5172      2.00000
      6       3.5121      2.00000
      7       3.9496      2.00000
      8       4.1049      2.00000
      9       4.8920      2.00000
     10       5.6039      2.00000
     11       8.8250     -0.00000
     12      10.0660     -0.00000
     13      10.3933     -0.00000
     14      10.7425     -0.00000
     15      11.0323     -0.00000
     16      11.6380     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0562      2.00000
      2      -3.0562      2.00000
      3      -1.1615      2.00000
      4      -1.1615      2.00000
      5       3.0765      2.00000
      6       3.0765      2.00000
      7       4.0890      2.00000
      8       4.0890      2.00000
      9       4.6954      2.00000
     10       4.6954      2.00000
     11       9.9689     -0.00000
     12       9.9689     -0.00000
     13      10.4369     -0.00000
     14      10.4369     -0.00000
     15      11.4583     -0.00000
     16      11.4583     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2062      2.00000
      2      -2.3380      2.00000
      3      -2.2316      2.00000
      4      -0.5079      2.00000
      5       3.1232      2.00000
      6       4.8783      2.00000
      7       4.9432      2.00000
      8       5.5241      2.00000
      9       6.4583      2.00002
     10       7.3004      0.01813
     11       7.3840     -0.07091
     12       7.5534     -0.01274
     13       8.7517     -0.00000
     14       9.1356     -0.00000
     15       9.9191     -0.00000
     16      10.9197     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1026      2.00000
      2      -2.2701      2.00000
      3      -2.1679      2.00000
      4      -0.4692      2.00000
      5       3.2054      2.00000
      6       3.5835      2.00000
      7       4.9908      2.00000
      8       5.2581      2.00000
      9       5.6532      2.00000
     10       7.0067      1.89412
     11       7.2061      0.47099
     12       8.8511     -0.00000
     13       9.2829     -0.00000
     14       9.9258     -0.00000
     15      10.7765     -0.00000
     16      10.8666     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8014      2.00000
      2      -2.2252      2.00000
      3      -1.8907      2.00000
      4      -0.4143      2.00000
      5       2.4376      2.00000
      6       3.4575      2.00000
      7       4.0208      2.00000
      8       4.1649      2.00000
      9       4.9739      2.00000
     10       5.6877      2.00000
     11       8.8494     -0.00000
     12       9.9603     -0.00000
     13      10.3085     -0.00000
     14      10.7338     -0.00000
     15      11.1765     -0.00000
     16      11.4565     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3390      2.00000
      2      -2.3817      2.00000
      3      -1.4304      2.00000
      4      -0.5206      2.00000
      5       1.9195      2.00000
      6       2.8978      2.00000
      7       3.4413      2.00000
      8       3.8359      2.00000
      9       4.5264      2.00000
     10       4.7757      2.00000
     11       9.8084     -0.00000
     12      10.2393     -0.00000
     13      10.4970     -0.00000
     14      11.2334     -0.00000
     15      11.4793     -0.00000
     16      12.2521     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8062      2.00000
      2      -2.8062      2.00000
      3      -0.9073      2.00000
      4      -0.9073      2.00000
      5       2.1185      2.00000
      6       2.1185      2.00000
      7       3.5832      2.00000
      8       3.5832      2.00000
      9       4.4253      2.00000
     10       4.4253      2.00000
     11       9.9471     -0.00000
     12       9.9471     -0.00000
     13      11.2035     -0.00000
     14      11.2035     -0.00000
     15      11.8209     -0.00000
     16      11.8209     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7503      2.00000
      2      -2.9088      2.00000
      3      -1.9276      2.00000
      4      -1.0173      2.00000
      5       3.6250      2.00000
      6       4.3300      2.00000
      7       5.4373      2.00000
      8       6.2724      2.00000
      9       6.4640      2.00002
     10       6.5849      2.00062
     11       6.9712      2.00042
     12       8.0926     -0.00000
     13       8.1037     -0.00000
     14       8.4075     -0.00000
     15       9.9827     -0.00000
     16      10.8591     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6559      2.00000
      2      -2.8443      2.00000
      3      -1.8314      2.00000
      4      -0.9504      2.00000
      5       3.6666      2.00000
      6       4.1235      2.00000
      7       4.3489      2.00000
      8       4.8494      2.00000
      9       5.7312      2.00000
     10       6.5214      2.00011
     11       7.8500     -0.00001
     12       8.3988     -0.00000
     13       9.5093     -0.00000
     14      10.0217     -0.00000
     15      10.1441     -0.00000
     16      10.8778     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3894      2.00000
      2      -2.6879      2.00000
      3      -1.5585      2.00000
      4      -0.7886      2.00000
      5       2.7272      2.00000
      6       3.3600      2.00000
      7       3.8834      2.00000
      8       4.3371      2.00000
      9       4.5651      2.00000
     10       5.0722      2.00000
     11       9.8357     -0.00000
     12       9.9231     -0.00000
     13      10.3261     -0.00000
     14      10.6426     -0.00000
     15      11.0717     -0.00000
     16      11.6172     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0144      2.00000
      2      -2.5698      2.00000
      3      -1.1693      2.00000
      4      -0.6724      2.00000
      5       1.8875      2.00000
      6       2.2964      2.00000
      7       3.4354      2.00000
      8       3.8652      2.00000
      9       4.3104      2.00000
     10       4.5715      2.00000
     11       9.6809     -0.00000
     12      10.0172     -0.00000
     13      10.9520     -0.00000
     14      11.2877     -0.00000
     15      11.8239     -0.00000
     16      12.0322     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.6773      2.00000
      2      -2.6773      2.00000
      3      -0.8046      2.00000
      4      -0.8046      2.00000
      5       1.7438      2.00000
      6       1.7438      2.00000
      7       3.3025      2.00000
      8       3.3025      2.00000
      9       4.4908      2.00000
     10       4.4908      2.00000
     11       9.6212     -0.00000
     12       9.6212     -0.00000
     13      11.1679     -0.00000
     14      11.1679     -0.00000
     15      12.7041      0.00000
     16      12.7041      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1620      2.00000
      2      -2.4441      2.00000
      3      -2.2978      2.00000
      4      -0.3404      2.00000
      5       3.3247      2.00000
      6       4.6560      2.00000
      7       4.9270      2.00000
      8       5.5574      2.00000
      9       6.3669      2.00000
     10       7.2215      0.36787
     11       7.2508      0.20202
     12       7.4664     -0.04306
     13       8.9118     -0.00000
     14       9.2455     -0.00000
     15       9.6619     -0.00000
     16      11.4191     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0592      2.00000
      2      -2.3615      2.00000
      3      -2.2423      2.00000
      4      -0.3125      2.00000
      5       3.3998      2.00000
      6       3.6235      2.00000
      7       4.6652      2.00000
      8       5.2275      2.00000
      9       5.5754      2.00000
     10       7.0893      1.41221
     11       7.3594     -0.06509
     12       8.6970     -0.00000
     13       9.2198     -0.00000
     14       9.5542     -0.00000
     15      11.0053     -0.00000
     16      11.2016     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7610      2.00000
      2      -2.2749      2.00000
      3      -1.9834      2.00000
      4      -0.2990      2.00000
      5       2.4580      2.00000
      6       3.6079      2.00000
      7       3.9897      2.00000
      8       4.0792      2.00000
      9       4.8167      2.00000
     10       5.8447      2.00000
     11       8.9334     -0.00000
     12       9.6920     -0.00000
     13      10.2936     -0.00000
     14      10.6108     -0.00000
     15      11.0913     -0.00000
     16      11.6135     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3059      2.00000
      2      -2.3960      2.00000
      3      -1.5107      2.00000
      4      -0.4860      2.00000
      5       1.9028      2.00000
      6       2.8317      2.00000
      7       3.4779      2.00000
      8       4.0439      2.00000
      9       4.6083      2.00000
     10       4.6997      2.00000
     11       9.7100     -0.00000
     12      10.0138     -0.00000
     13      10.5865     -0.00000
     14      10.9618     -0.00000
     15      11.5780     -0.00000
     16      12.1658     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.7896      2.00000
      2      -2.7896      2.00000
      3      -0.9491      2.00000
      4      -0.9491      2.00000
      5       2.0684      2.00000
      6       2.0684      2.00000
      7       3.7437      2.00000
      8       3.7437      2.00000
      9       4.4293      2.00000
     10       4.4293      2.00000
     11       9.7612     -0.00000
     12       9.7612     -0.00000
     13      11.0469     -0.00000
     14      11.0469     -0.00000
     15      11.9721     -0.00000
     16      11.9721     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6775      2.00000
      2      -2.8999      2.00000
      3      -1.3725      2.00000
      4       0.6628      2.00000
      5       2.8086      2.00000
      6       4.2936      2.00000
      7       4.6951      2.00000
      8       5.4074      2.00000
      9       5.7573      2.00000
     10       6.5294      2.00014
     11       8.4776     -0.00000
     12       8.5965     -0.00000
     13       9.0253     -0.00000
     14      10.1897     -0.00000
     15      10.5348     -0.00000
     16      11.3493     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5668      2.00000
      2      -2.7872      2.00000
      3      -1.4398      2.00000
      4       0.5755      2.00000
      5       2.9077      2.00000
      6       3.2306      2.00000
      7       4.7099      2.00000
      8       5.4503      2.00000
      9       6.0413      2.00000
     10       6.8932      2.07090
     11       7.6005     -0.00531
     12       8.7144     -0.00000
     13       9.1646     -0.00000
     14      10.2338     -0.00000
     15      11.0795     -0.00000
     16      11.6674     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2399      2.00000
      2      -2.4532      2.00000
      3      -1.7264      2.00000
      4       0.2247      2.00000
      5       2.5023      2.00000
      6       3.2010      2.00000
      7       4.0768      2.00000
      8       5.2091      2.00000
      9       5.3001      2.00000
     10       7.0695      1.55560
     11       7.6470     -0.00196
     12       9.1671     -0.00000
     13       9.4226     -0.00000
     14      10.4181     -0.00000
     15      11.4047     -0.00000
     16      12.1183     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7150      2.00000
      2      -2.3098      2.00000
      3      -1.9137      2.00000
      4      -0.4320      2.00000
      5       2.4534      2.00000
      6       3.6224      2.00000
      7       4.0240      2.00000
      8       4.1433      2.00000
      9       4.8226      2.00000
     10       5.7988      2.00000
     11       8.9513     -0.00000
     12       9.8026     -0.00000
     13      10.2056     -0.00000
     14      10.4371     -0.00000
     15      11.1663     -0.00000
     16      11.5258     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0371      2.00000
      2      -3.0371      2.00000
      3      -1.2084      2.00000
      4      -1.2084      2.00000
      5       2.9935      2.00000
      6       2.9935      2.00000
      7       4.2489      2.00000
      8       4.2489      2.00000
      9       4.7871      2.00000
     10       4.7871      2.00000
     11      10.0005     -0.00000
     12      10.0005     -0.00000
     13      10.3112     -0.00000
     14      10.3112     -0.00000
     15      11.1667     -0.00000
     16      11.1667     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0097      2.00000
      2      -3.2035      2.00000
      3      -0.4568      2.00000
      4       1.5981      2.00000
      5       2.4635      2.00000
      6       3.8861      2.00000
      7       4.0954      2.00000
      8       5.3696      2.00000
      9       5.3901      2.00000
     10       6.4233      2.00001
     11       8.7668     -0.00000
     12       9.4055     -0.00000
     13       9.8241     -0.00000
     14      10.4783     -0.00000
     15      11.1182     -0.00000
     16      11.4625     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8953      2.00000
      2      -3.0879      2.00000
      3      -0.7212      2.00000
      4       1.2816      2.00000
      5       2.5699      2.00000
      6       3.3088      2.00000
      7       4.8272      2.00000
      8       4.9859      2.00000
      9       5.8918      2.00000
     10       6.6722      2.00464
     11       8.3046     -0.00000
     12       8.8788     -0.00000
     13      10.1223     -0.00000
     14      10.2202     -0.00000
     15      11.0848     -0.00000
     16      11.3542     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5548      2.00000
      2      -2.7436      2.00000
      3      -1.4384      2.00000
      4       0.4810      2.00000
      5       2.8866      2.00000
      6       3.1859      2.00000
      7       4.8449      2.00000
      8       5.4848      2.00000
      9       5.9739      2.00000
     10       6.9027      2.07040
     11       7.5182     -0.02230
     12       8.7773     -0.00000
     13       9.2389     -0.00000
     14      10.3878     -0.00000
     15      10.9072     -0.00000
     16      11.6410     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.9983      2.00000
      2      -2.3573      2.00000
      3      -2.1788      2.00000
      4      -0.4924      2.00000
      5       3.3943      2.00000
      6       3.5731      2.00000
      7       4.8190      2.00000
      8       5.3497      2.00000
      9       5.4121      2.00000
     10       7.0429      1.72250
     11       7.3525     -0.06113
     12       8.7229     -0.00000
     13       9.2597     -0.00000
     14       9.7813     -0.00000
     15      10.6606     -0.00000
     16      10.9175     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2488      2.00000
      2      -3.2488      2.00000
      3      -1.4138      2.00000
      4      -1.4138      2.00000
      5       4.0178      2.00000
      6       4.0178      2.00000
      7       4.4091      2.00000
      8       4.4091      2.00000
      9       6.1704      2.00000
     10       6.1704      2.00000
     11       8.1920     -0.00000
     12       8.1920     -0.00000
     13       9.6585     -0.00000
     14       9.6585     -0.00000
     15      10.3747     -0.00000
     16      10.3747     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7067      2.00000
      2      -4.0463      2.00000
      3       0.4275      2.00000
      4       1.1294      2.00000
      5       4.0418      2.00000
      6       4.1127      2.00000
      7       4.1236      2.00000
      8       4.6553      2.00000
      9       4.6841      2.00000
     10       6.3002      2.00000
     11       8.4924     -0.00000
     12       9.5640     -0.00000
     13      10.2113     -0.00000
     14      10.7148     -0.00000
     15      11.0074     -0.00000
     16      11.2836     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5911      2.00000
      2      -3.9305      2.00000
      3      -0.0000      2.00000
      4       0.6908      2.00000
      5       4.1453      2.00000
      6       4.2214      2.00000
      7       4.4257      2.00000
      8       4.7804      2.00000
      9       5.0085      2.00000
     10       6.4095      2.00000
     11       8.2368     -0.00000
     12       9.7713     -0.00000
     13      10.3046     -0.00000
     14      10.4083     -0.00000
     15      10.5188     -0.00000
     16      10.7706     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2463      2.00000
      2      -3.5852      2.00000
      3      -0.9367      2.00000
      4      -0.2598      2.00000
      5       4.4679      2.00000
      6       4.6208      2.00000
      7       4.9881      2.00000
      8       5.2349      2.00000
      9       5.6238      2.00000
     10       6.7250      2.01252
     11       7.5935     -0.00611
     12       8.8469     -0.00000
     13       9.1918     -0.00000
     14       9.4237     -0.00000
     15       9.7474     -0.00000
     16       9.8656     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6800      2.00000
      2      -3.0178      2.00000
      3      -1.9683      2.00000
      4      -1.2996      2.00000
      5       4.9840      2.00000
      6       5.2500      2.00000
      7       5.6732      2.00000
      8       5.9055      2.00000
      9       6.2075      2.00000
     10       6.8806      2.06951
     11       7.2053      0.47676
     12       7.6193     -0.00361
     13       8.0638     -0.00000
     14       8.2133     -0.00000
     15       8.6800     -0.00000
     16       8.9186     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9091      2.00000
      2      -2.9091      2.00000
      3      -2.2441      2.00000
      4      -2.2441      2.00000
      5       5.5714      2.00000
      6       5.5714      2.00000
      7       6.1844      2.00000
      8       6.1844      2.00000
      9       6.5508      2.00025
     10       6.5508      2.00025
     11       7.1192      1.17231
     12       7.1192      1.17231
     13       7.7277     -0.00026
     14       7.7277     -0.00026
     15       8.1450     -0.00000
     16       8.1450     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6131      2.00000
      2      -3.9147      2.00000
      3       0.0607      2.00000
      4       0.6178      2.00000
      5       4.0989      2.00000
      6       4.2425      2.00000
      7       4.3751      2.00000
      8       4.8410      2.00000
      9       5.0252      2.00000
     10       6.4739      2.00003
     11       8.3988     -0.00000
     12       9.7553     -0.00000
     13      10.2536     -0.00000
     14      10.3446     -0.00000
     15      10.3653     -0.00000
     16      10.6907     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4983      2.00000
      2      -3.8001      2.00000
      3      -0.2315      2.00000
      4       0.3626      2.00000
      5       3.6978      2.00000
      6       4.1538      2.00000
      7       4.2566      2.00000
      8       5.2469      2.00000
      9       5.9638      2.00000
     10       6.5787      2.00053
     11       8.1901     -0.00000
     12       8.8958     -0.00000
     13       9.2336     -0.00000
     14      10.0802     -0.00000
     15      10.5207     -0.00000
     16      11.1533     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1566      2.00000
      2      -3.4593      2.00000
      3      -0.9935      2.00000
      4      -0.3428      2.00000
      5       3.6555      2.00000
      6       4.0496      2.00000
      7       4.5433      2.00000
      8       6.1428      2.00000
      9       6.7301      2.01366
     10       6.9100      2.06893
     11       7.5568     -0.01202
     12       7.6735     -0.00105
     13       7.9860     -0.00000
     14       9.6312     -0.00000
     15      10.5866     -0.00000
     16      11.4267     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5974      2.00000
      2      -2.9020      2.00000
      3      -1.9383      2.00000
      4      -1.2586      2.00000
      5       4.0931      2.00000
      6       4.4405      2.00000
      7       5.0274      2.00000
      8       5.9243      2.00000
      9       6.3021      2.00000
     10       6.6246      2.00164
     11       7.3760     -0.07030
     12       7.5212     -0.02133
     13       8.3545     -0.00000
     14       8.9685     -0.00000
     15       9.5103     -0.00000
     16      10.4484     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8423      2.00000
      2      -2.8423      2.00000
      3      -2.1509      2.00000
      4      -2.1509      2.00000
      5       4.8508      2.00000
      6       4.8508      2.00000
      7       5.1707      2.00000
      8       5.1707      2.00000
      9       5.9159      2.00000
     10       5.9159      2.00000
     11       8.0101     -0.00000
     12       8.0101     -0.00000
     13       8.5263     -0.00000
     14       8.5263     -0.00000
     15       9.3672     -0.00000
     16       9.3672     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3043      2.00000
      2      -3.5704      2.00000
      3      -0.8353      2.00000
      4      -0.3294      2.00000
      5       4.3545      2.00000
      6       4.6259      2.00000
      7       5.0022      2.00000
      8       5.2622      2.00000
      9       5.6990      2.00000
     10       6.8336      2.05256
     11       7.8598     -0.00000
     12       9.0094     -0.00000
     13       9.2031     -0.00000
     14       9.3715     -0.00000
     15       9.5436     -0.00000
     16       9.5885     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1929      2.00000
      2      -3.4596      2.00000
      3      -0.9187      2.00000
      4      -0.3873      2.00000
      5       3.5750      2.00000
      6       4.1795      2.00000
      7       4.4621      2.00000
      8       6.2293      2.00000
      9       6.8278      2.04986
     10       6.9003      2.07067
     11       7.5247     -0.02021
     12       7.8190     -0.00002
     13       7.9637     -0.00000
     14       9.4910     -0.00000
     15      10.7218     -0.00000
     16      11.0966     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8631      2.00000
      2      -3.1323      2.00000
      3      -1.2521      2.00000
      4      -0.6494      2.00000
      5       2.9021      2.00000
      6       3.4124      2.00000
      7       4.7364      2.00000
      8       5.7799      2.00000
      9       6.2009      2.00000
     10       7.1338      1.04970
     11       7.3275     -0.03521
     12       7.8520     -0.00001
     13       8.8358     -0.00000
     14       9.3783     -0.00000
     15      11.7293     -0.00000
     16      12.0588     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3321      2.00000
      2      -2.6074      2.00000
      3      -1.8849      2.00000
      4      -1.2114      2.00000
      5       2.9202      2.00000
      6       3.3520      2.00000
      7       4.4645      2.00000
      8       4.7957      2.00000
      9       5.4380      2.00000
     10       6.6273      2.00175
     11       7.7526     -0.00013
     12       8.6715     -0.00000
     13       9.3787     -0.00000
     14      10.1475     -0.00000
     15      11.3504     -0.00000
     16      12.1796     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6411      2.00000
      2      -2.6411      2.00000
      3      -1.9307      2.00000
      4      -1.9307      2.00000
      5       3.5032      2.00000
      6       3.5032      2.00000
      7       3.8968      2.00000
      8       3.8968      2.00000
      9       5.9716      2.00000
     10       5.9716      2.00000
     11       8.2887     -0.00000
     12       8.2887     -0.00000
     13      10.3576     -0.00000
     14      10.3576     -0.00000
     15      11.2721     -0.00000
     16      11.2721     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8061      2.00000
      2      -3.0489      2.00000
      3      -1.8107      2.00000
      4      -1.2931      2.00000
      5       4.7889      2.00000
      6       5.2403      2.00000
      7       5.7366      2.00000
      8       5.9037      2.00000
      9       6.3348      2.00000
     10       7.2008      0.50894
     11       7.2995      0.02056
     12       7.7212     -0.00031
     13       8.1310     -0.00000
     14       8.1573     -0.00000
     15       8.5151     -0.00000
     16       8.7847     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7018      2.00000
      2      -2.9458      2.00000
      3      -1.7854      2.00000
      4      -1.2564      2.00000
      5       3.9339      2.00000
      6       4.6121      2.00000
      7       4.8737      2.00000
      8       6.0237      2.00000
      9       6.4919      2.00005
     10       6.8119      2.04254
     11       7.3461     -0.05630
     12       7.5873     -0.00689
     13       8.2470     -0.00000
     14       8.8273     -0.00000
     15       9.8067     -0.00000
     16      10.1790     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3984      2.00000
      2      -2.6470      2.00000
      3      -1.7738      2.00000
      4      -1.2044      2.00000
      5       2.8022      2.00000
      6       3.4256      2.00000
      7       4.4991      2.00000
      8       4.8474      2.00000
      9       5.3859      2.00000
     10       6.7933      2.03434
     11       7.7546     -0.00012
     12       8.5862     -0.00000
     13       9.3842     -0.00000
     14      10.1356     -0.00000
     15      11.5918     -0.00000
     16      11.7883     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9314      2.00000
      2      -2.1925      2.00000
      3      -1.9483      2.00000
      4      -1.3068      2.00000
      5       2.2925      2.00000
      6       2.8307      2.00000
      7       3.3200      2.00000
      8       3.7530      2.00000
      9       5.6741      2.00000
     10       6.5639      2.00036
     11       8.1057     -0.00000
     12       8.6520     -0.00000
     13      10.9181     -0.00000
     14      11.6218     -0.00000
     15      11.8017     -0.00000
     16      12.5590     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3891      2.00000
      2      -2.3891      2.00000
      3      -1.6819      2.00000
      4      -1.6819      2.00000
      5       2.5148      2.00000
      6       2.5148      2.00000
      7       2.9871      2.00000
      8       2.9871      2.00000
      9       6.1461      2.00000
     10       6.1461      2.00000
     11       8.4528     -0.00000
     12       8.4528     -0.00000
     13      11.8428     -0.00000
     14      11.8428     -0.00000
     15      12.1283     -0.00000
     16      12.1283     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3345      2.00000
      2      -2.6965      2.00000
      3      -2.4586      2.00000
      4      -1.7959      2.00000
      5       5.2657      2.00000
      6       5.8136      2.00000
      7       6.0080      2.00000
      8       6.3565      2.00000
      9       6.6581      2.00346
     10       6.8502      2.05981
     11       6.9068      2.06971
     12       7.3880     -0.07083
     13       7.4846     -0.03499
     14       7.5980     -0.00559
     15       7.9387     -0.00000
     16       8.6238     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2396      2.00000
      2      -2.6007      2.00000
      3      -2.3951      2.00000
      4      -1.7315      2.00000
      5       4.4357      2.00000
      6       4.9964      2.00000
      7       5.1691      2.00000
      8       5.4001      2.00000
      9       5.9151      2.00000
     10       6.2723      2.00000
     11       7.6035     -0.00501
     12       8.1137     -0.00000
     13       8.5648     -0.00000
     14       8.9569     -0.00000
     15       8.9691     -0.00000
     16       9.5239     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9716      2.00000
      2      -2.3334      2.00000
      3      -2.2378      2.00000
      4      -1.5760      2.00000
      5       3.1069      2.00000
      6       3.6611      2.00000
      7       3.7870      2.00000
      8       4.3490      2.00000
      9       5.7204      2.00000
     10       6.3264      2.00000
     11       7.8759     -0.00000
     12       8.5407     -0.00000
     13      10.3236     -0.00000
     14      10.7722     -0.00000
     15      10.8884     -0.00000
     16      11.3732     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5937      2.00000
      2      -2.1407      2.00000
      3      -1.9325      2.00000
      4      -1.4621      2.00000
      5       2.2563      2.00000
      6       2.6674      2.00000
      7       2.8435      2.00000
      8       3.2683      2.00000
      9       6.0026      2.00000
     10       6.3751      2.00000
     11       8.1882     -0.00000
     12       8.5985     -0.00000
     13      11.4892     -0.00000
     14      11.8639     -0.00000
     15      12.1510     -0.00000
     16      12.4050     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2522      2.00000
      2      -2.2522      2.00000
      3      -1.5818      2.00000
      4      -1.5818      2.00000
      5       2.1088      2.00000
      6       2.1088      2.00000
      7       2.6919      2.00000
      8       2.6919      2.00000
      9       6.2663      2.00000
     10       6.2663      2.00000
     11       8.4706     -0.00000
     12       8.4706     -0.00000
     13      11.4072     -0.00000
     14      11.4072     -0.00000
     15      13.0138      0.00000
     16      13.0138      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7211      2.00000
      2      -3.1637      2.00000
      3      -1.9405      2.00000
      4      -1.1154      2.00000
      5       5.0706      2.00000
      6       5.3307      2.00000
      7       5.7906      2.00000
      8       5.8012      2.00000
      9       6.1426      2.00000
     10       6.8445      2.05741
     11       7.0083      1.88788
     12       7.5697     -0.00957
     13       7.9200     -0.00000
     14       8.3251     -0.00000
     15       8.7828     -0.00000
     16       9.3016     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6184      2.00000
      2      -3.0585      2.00000
      3      -1.9063      2.00000
      4      -1.0906      2.00000
      5       4.0114      2.00000
      6       4.4910      2.00000
      7       5.1661      2.00000
      8       5.8896      2.00000
      9       6.4471      2.00001
     10       6.6755      2.00497
     11       7.1912      0.58002
     12       7.4979     -0.02957
     13       8.0917     -0.00000
     14       9.3134     -0.00000
     15       9.6098     -0.00000
     16      10.4230     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3208      2.00000
      2      -2.7521      2.00000
      3      -1.8620      2.00000
      4      -1.0829      2.00000
      5       2.8365      2.00000
      6       3.3730      2.00000
      7       4.3685      2.00000
      8       5.0725      2.00000
      9       5.6148      2.00000
     10       6.5094      2.00008
     11       7.4329     -0.05827
     12       8.8134     -0.00000
     13       9.6689     -0.00000
     14       9.9038     -0.00000
     15      11.4363     -0.00000
     16      12.0876     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8677      2.00000
      2      -2.2788      2.00000
      3      -1.9755      2.00000
      4      -1.2697      2.00000
      5       2.2582      2.00000
      6       2.8745      2.00000
      7       3.1902      2.00000
      8       3.9386      2.00000
      9       5.8728      2.00000
     10       6.4620      2.00002
     11       7.8483     -0.00001
     12       8.7512     -0.00000
     13      11.1656     -0.00000
     14      11.4101     -0.00000
     15      11.5393     -0.00000
     16      12.1811     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3572      2.00000
      2      -2.3572      2.00000
      3      -1.7256      2.00000
      4      -1.7256      2.00000
      5       2.4176      2.00000
      6       2.4176      2.00000
      7       3.1216      2.00000
      8       3.1216      2.00000
      9       6.2278      2.00000
     10       6.2278      2.00000
     11       8.3350     -0.00000
     12       8.3350     -0.00000
     13      11.5007     -0.00000
     14      11.5007     -0.00000
     15      12.3766     -0.00000
     16      12.3766     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2412      2.00000
      2      -3.6556      2.00000
      3      -0.9802      2.00000
      4      -0.1300      2.00000
      5       4.5632      2.00000
      6       4.6915      2.00000
      7       5.1013      2.00000
      8       5.1805      2.00000
      9       5.5522      2.00000
     10       6.5671      2.00039
     11       7.4367     -0.05665
     12       8.8209     -0.00000
     13       9.0004     -0.00000
     14       9.6137     -0.00000
     15       9.8706     -0.00000
     16      10.0795     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1306      2.00000
      2      -3.5436      2.00000
      3      -1.0421      2.00000
      4      -0.2174      2.00000
      5       3.6010      2.00000
      6       4.1333      2.00000
      7       4.6838      2.00000
      8       6.3374      2.00000
      9       6.6420      2.00244
     10       6.6755      2.00496
     11       7.2911      0.04353
     12       7.5326     -0.01790
     13       8.1587     -0.00000
     14       9.9666     -0.00000
     15      10.5802     -0.00000
     16      11.2997     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8039      2.00000
      2      -3.2122      2.00000
      3      -1.3142      2.00000
      4      -0.5643      2.00000
      5       2.8488      2.00000
      6       3.4823      2.00000
      7       4.9247      2.00000
      8       5.6283      2.00000
      9       6.4277      2.00001
     10       6.9298      2.05909
     11       7.0886      1.41719
     12       8.0000     -0.00000
     13       8.5960     -0.00000
     14       9.6362     -0.00000
     15      11.7746     -0.00000
     16      11.9866     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2798      2.00000
      2      -2.6779      2.00000
      3      -1.8835      2.00000
      4      -1.2136      2.00000
      5       2.7935      2.00000
      6       3.5255      2.00000
      7       4.2913      2.00000
      8       5.0453      2.00000
      9       5.5990      2.00000
     10       6.5967      2.00084
     11       7.5337     -0.01761
     12       8.6913     -0.00000
     13       9.6290     -0.00000
     14       9.8067     -0.00000
     15      11.5894     -0.00000
     16      11.7151     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6045      2.00000
      2      -2.6045      2.00000
      3      -1.9803      2.00000
      4      -1.9803      2.00000
      5       3.3373      2.00000
      6       3.3373      2.00000
      7       4.1277      2.00000
      8       4.1277      2.00000
      9       6.0668      2.00000
     10       6.0668      2.00000
     11       8.1446     -0.00000
     12       8.1446     -0.00000
     13      10.6557     -0.00000
     14      10.6557     -0.00000
     15      10.8753     -0.00000
     16      10.8753     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5806      2.00000
      2      -3.9584      2.00000
      3      -0.0510      2.00000
      4       0.7744      2.00000
      5       4.1978      2.00000
      6       4.2758      2.00000
      7       4.4500      2.00000
      8       4.7997      2.00000
      9       4.9262      2.00000
     10       6.3333      2.00000
     11       8.1160     -0.00000
     12       9.7599     -0.00000
     13      10.1612     -0.00000
     14      10.3635     -0.00000
     15      10.6223     -0.00000
     16      10.9186     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4662      2.00000
      2      -3.8434      2.00000
      3      -0.3087      2.00000
      4       0.4699      2.00000
      5       3.6458      2.00000
      6       4.2276      2.00000
      7       4.3572      2.00000
      8       5.3931      2.00000
      9       5.7760      2.00000
     10       6.4388      2.00001
     11       7.9678     -0.00000
     12       8.6676     -0.00000
     13       9.5403     -0.00000
     14      10.2997     -0.00000
     15      10.6478     -0.00000
     16      11.0578     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1258      2.00000
      2      -3.5008      2.00000
      3      -1.0159      2.00000
      4      -0.3124      2.00000
      5       3.5134      2.00000
      6       4.2493      2.00000
      7       4.6355      2.00000
      8       6.3151      2.00000
      9       6.5939      2.00078
     10       6.7405      2.01619
     11       7.3222     -0.02691
     12       7.5927     -0.00620
     13       8.2180     -0.00000
     14       9.7261     -0.00000
     15      10.8335     -0.00000
     16      11.1137     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5694      2.00000
      2      -2.9398      2.00000
      3      -1.9298      2.00000
      4      -1.2702      2.00000
      5       3.9037      2.00000
      6       4.7086      2.00000
      7       5.0943      2.00000
      8       5.7663      2.00000
      9       6.5387      2.00018
     10       6.6112      2.00120
     11       7.3692     -0.06887
     12       7.6041     -0.00494
     13       8.0877     -0.00000
     14       8.9577     -0.00000
     15       9.8083     -0.00000
     16      10.0634     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8203      2.00000
      2      -2.8203      2.00000
      3      -2.1807      2.00000
      4      -2.1807      2.00000
      5       4.6566      2.00000
      6       4.6566      2.00000
      7       5.4326      2.00000
      8       5.4326      2.00000
      9       5.9795      2.00000
     10       5.9795      2.00000
     11       7.9536     -0.00000
     12       7.9536     -0.00000
     13       8.7782     -0.00000
     14       8.7782     -0.00000
     15       8.9986     -0.00000
     16       8.9986     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.606 -67.026   0.018  -0.003  -0.000   0.028  -0.004  -0.000
-67.026 115.850  -0.029   0.005   0.000  -0.046   0.007   0.000
  0.018  -0.029   9.157   0.000   0.000  14.582   0.000   0.000
 -0.003   0.005   0.000   9.157   0.000   0.000  14.582   0.000
 -0.000   0.000   0.000   0.000   9.157   0.000   0.000  14.582
  0.028  -0.046  14.582   0.000   0.000  23.230   0.000   0.000
 -0.004   0.007   0.000  14.582   0.000   0.000  23.231   0.000
 -0.000   0.000   0.000   0.000  14.582   0.000   0.000  23.231
  0.000  -0.000  -0.000   0.000   0.002  -0.000   0.000   0.004
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.004   0.000
  0.000  -0.001  -0.002  -0.000   0.000  -0.003  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.966   0.008  -0.057   0.013  -0.000   0.011  -0.003   0.000   0.000  -0.000  -0.003   0.000   0.000
  0.008   0.006   0.027  -0.004   0.000  -0.007   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.057   0.027   2.697  -0.001   0.000  -0.689  -0.004   0.000   0.000  -0.004  -0.018   0.000  -0.004
  0.013  -0.004  -0.001   2.574  -0.000  -0.004  -0.648   0.000   0.000   0.032  -0.002   0.000  -0.003
  0.000   0.000   0.000   0.000   2.707  -0.000   0.000  -0.697   0.063   0.000   0.000  -0.010   0.000
  0.011  -0.007  -0.689  -0.004   0.000   0.208   0.001   0.000   0.000   0.001   0.005   0.000   0.001
 -0.003   0.001  -0.004  -0.648   0.000   0.001   0.193   0.000   0.000  -0.008   0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.697   0.000   0.000   0.212  -0.016  -0.000  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.063   0.000   0.000  -0.016   0.022   0.000   0.000  -0.002   0.000
 -0.000   0.000  -0.004   0.032   0.000   0.001  -0.008   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.003   0.000  -0.018  -0.002   0.000   0.005   0.000   0.000   0.000   0.003   0.023   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.010   0.000   0.000   0.003  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.004  -0.003   0.000   0.001   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0345
    STRESS:  cpu time    0.1105: real time    0.1105
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.99338    -7.99338    -7.99338
  Ewald    -215.88889  -219.52214  -222.77520     0.00000     2.31773     0.00000
  Hartree     7.69366     6.44129     7.05105    -0.00000     0.54296    -0.00000
  E(xc)     -80.24114   -80.20010   -80.14578    -0.00000     0.04387     0.00000
  Local    -100.13935   -95.26748   -93.85935     0.00000    -2.55168    -0.00000
  n-local   331.63035   331.23961   330.71428    -0.08576    -0.23353    -1.41730
  augment   -68.40492   -68.34799   -68.42645     0.00000     0.11822    -0.00000
  Kinetic   134.27071   134.27481   135.77567     0.98974    -0.64418     0.09396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92704     0.62461     0.34083     0.00000    -0.40662     0.00000
  in kB      12.45017     8.38855     4.57735     0.00000    -5.46087     0.00000
  external pressure =        8.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.30
      direct lattice vectors                 reciprocal lattice vectors
     4.366025088  0.000000000  0.000000000     0.229041286  0.000000000  0.000000000
     0.000000000  4.388103234 -0.357897151     0.000000000  0.225643615 -0.027528921
     0.000000000  0.752207428  6.165545072     0.000000000  0.013098146  0.160593665

  length of vectors
     4.366025088  4.402674228  6.211260906     0.229041286  0.227316701  0.161126927


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.293E-13 0.533E+01 0.242E+00   0.200E-14 -.770E+01 0.179E+00   0.000E+00 0.225E+01 -.445E+00   0.410E-15 0.325E-02 -.666E-03
   -.185E-13 -.377E+01 0.178E+01   -.246E-14 0.506E+01 -.203E+01   0.000E+00 -.110E+01 0.229E+00   -.497E-15 -.331E-02 -.335E-04
   -.284E-13 0.377E+01 -.178E+01   -.666E-16 -.506E+01 0.203E+01   0.000E+00 0.110E+01 -.229E+00   0.135E-15 0.331E-02 0.335E-04
   -.155E-13 -.533E+01 -.242E+00   0.160E-15 0.770E+01 -.179E+00   0.000E+00 -.225E+01 0.445E+00   -.706E-15 -.325E-02 0.666E-03
 -----------------------------------------------------------------------------------------------
   -.918E-13 0.186E-05 0.158E-04   -.374E-15 -.888E-15 0.472E-15   0.000E+00 0.000E+00 0.111E-15   -.658E-15 -.998E-10 -.230E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.27452      3.77582      4.40316         0.000000     -0.114888     -0.024322
      1.09151      1.41864      4.53027         0.000000      0.186932     -0.020172
      3.27452      3.72167      1.27737         0.000000     -0.186932      0.020172
      1.09151      1.36449      1.40449         0.000000      0.114888      0.024322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.31901054 eV

  energy  without entropy=      -16.32186308  energy(sigma->0) =      -16.31996139
 
 d Force = 0.2090330E-01[ 0.193E-01, 0.225E-01]  d Energy = 0.1937288E-01 0.153E-02
 d Force = 0.1425877E+01[ 0.980E+00, 0.187E+01]  d Ewald  = 0.8478446E+01-0.705E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0041
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    5.9657: real time    6.0349


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0099: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9103: real time    0.9126
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9318: real time    0.9357

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4503734E-02  (-0.1279306E-01)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1867113 magnetization 

 Broyden mixing:
  rms(total) = 0.94937E-02    rms(broyden)= 0.94928E-02
  rms(prec ) = 0.15946E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.98749347
  Ewald energy   TEWEN  =      -658.20084465
  -Hartree energ DENC   =       -21.07512985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45370721
  PAW double counting   =      1155.93497821     -940.32606647
  entropy T*S    EENTRO =         0.00263217
  eigenvalues    EBANDS =        38.97933405
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32351366 eV

  energy without entropy =      -16.32614583  energy(sigma->0) =      -16.32439105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9641: real time    0.9683
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9778: real time    0.9919

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.4912252E-03  (-0.5828794E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1875566 magnetization 

 Broyden mixing:
  rms(total) = 0.58048E-02    rms(broyden)= 0.58047E-02
  rms(prec ) = 0.10315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  1.5186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.98749347
  Ewald energy   TEWEN  =      -658.20084465
  -Hartree energ DENC   =       -21.07229544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45507858
  PAW double counting   =      1154.14168407     -938.53095698
  entropy T*S    EENTRO =         0.00264345
  eigenvalues    EBANDS =        38.97555314
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32400489 eV

  energy without entropy =      -16.32664833  energy(sigma->0) =      -16.32488604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9558: real time    0.9678
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9696: real time    0.9910

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.5163859E-04  (-0.1515152E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874926 magnetization 

 Broyden mixing:
  rms(total) = 0.20327E-02    rms(broyden)= 0.20327E-02
  rms(prec ) = 0.33167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7290
  1.0509  2.4070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.98749347
  Ewald energy   TEWEN  =      -658.20084465
  -Hartree energ DENC   =       -21.07047800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45734786
  PAW double counting   =      1152.24065438     -936.62861174
  entropy T*S    EENTRO =         0.00265591
  eigenvalues    EBANDS =        38.97472862
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32395325 eV

  energy without entropy =      -16.32660916  energy(sigma->0) =      -16.32483855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8597: real time    0.8657
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8735: real time    0.8891

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.5017167E-06  (-0.2750448E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874255 magnetization 

 Broyden mixing:
  rms(total) = 0.55489E-03    rms(broyden)= 0.55489E-03
  rms(prec ) = 0.87890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  2.5824  1.0430  1.5305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.98749347
  Ewald energy   TEWEN  =      -658.20084465
  -Hartree energ DENC   =       -21.07029989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45838184
  PAW double counting   =      1151.45566441     -935.84301220
  entropy T*S    EENTRO =         0.00265988
  eigenvalues    EBANDS =        38.97497145
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32395275 eV

  energy without entropy =      -16.32661263  energy(sigma->0) =      -16.32483937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6417: real time    0.6449
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6464: real time    0.6606

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.2720230E-07  (-0.2677379E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.98749347
  Ewald energy   TEWEN  =      -658.20084465
  -Hartree energ DENC   =       -21.07059862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.45854362
  PAW double counting   =      1151.44904837     -935.83626902
  entropy T*S    EENTRO =         0.00265918
  eigenvalues    EBANDS =        38.97530554
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32395272 eV

  energy without entropy =      -16.32661190  energy(sigma->0) =      -16.32483911


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.7742       2 -85.8301       3 -85.8301       4 -85.7742
 
 
 
 E-fermi :   7.1285     XC(G=0):  -9.6202     alpha+bet :-11.9944


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2688      2.00000
      2      -2.8732      2.00000
      3      -0.1859      2.00000
      4       1.5550      2.00000
      5       2.4661      2.00000
      6       3.5702      2.00000
      7       3.8091      2.00000
      8       5.3186      2.00000
      9       5.4822      2.00000
     10       5.7890      2.00000
     11       9.1515     -0.00000
     12      10.3352     -0.00000
     13      10.4961     -0.00000
     14      10.7387     -0.00000
     15      11.1807     -0.00000
     16      11.7934     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1543      2.00000
      2      -2.7577      2.00000
      3      -0.6094      2.00000
      4       1.6417      2.00000
      5       2.0168      2.00000
      6       3.8511      2.00000
      7       3.8782      2.00000
      8       5.3049      2.00000
      9       5.7339      2.00000
     10       5.9087      2.00000
     11       9.3460     -0.00000
     12       9.8082     -0.00000
     13      10.1802     -0.00000
     14      10.4641     -0.00000
     15      11.2387     -0.00000
     16      11.6492     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8130      2.00000
      2      -2.4129      2.00000
      3      -1.5369      2.00000
      4       0.9585      2.00000
      5       2.0163      2.00000
      6       4.2389      2.00000
      7       4.4559      2.00000
      8       4.7963      2.00000
      9       6.0934      2.00000
     10       6.6872      2.00776
     11       8.3569     -0.00000
     12       8.5661     -0.00000
     13      10.3387     -0.00000
     14      10.7499     -0.00000
     15      10.8224     -0.00000
     16      11.1208     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2524      2.00000
      2      -2.5583      2.00000
      3      -1.8444      2.00000
      4      -0.1081      2.00000
      5       2.5333      2.00000
      6       4.0166      2.00000
      7       4.8828      2.00000
      8       5.1893      2.00000
      9       6.7330      2.01718
     10       7.1445      0.86458
     11       7.2286      0.25905
     12       7.6025     -0.00405
     13       9.1274     -0.00000
     14       9.7133     -0.00000
     15      11.2276     -0.00000
     16      12.0225     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4891      2.00000
      2      -3.4891      2.00000
      3      -1.0663      2.00000
      4      -1.0663      2.00000
      5       3.2223      2.00000
      6       3.2223      2.00000
      7       5.6410      2.00000
      8       5.6410      2.00000
      9       6.3762      2.00000
     10       6.3762      2.00000
     11       7.6593     -0.00113
     12       7.6593     -0.00113
     13       8.7796     -0.00000
     14       8.7796     -0.00000
     15      11.7543     -0.00000
     16      11.7543     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1580      2.00000
      2      -2.7629      2.00000
      3      -0.5964      2.00000
      4       1.6462      2.00000
      5       2.0255      2.00000
      6       3.7067      2.00000
      7       4.0121      2.00000
      8       5.3811      2.00000
      9       5.6218      2.00000
     10       5.9578      2.00000
     11       9.3226     -0.00000
     12       9.7122     -0.00000
     13      10.2987     -0.00000
     14      10.4600     -0.00000
     15      11.1877     -0.00000
     16      11.6713     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0446      2.00000
      2      -2.6482      2.00000
      3      -0.8719      2.00000
      4       1.6145      2.00000
      5       1.8543      2.00000
      6       3.2259      2.00000
      7       4.8239      2.00000
      8       4.9982      2.00000
      9       5.3415      2.00000
     10       6.8359      2.05854
     11       8.2070     -0.00000
     12      10.0607     -0.00000
     13      10.3190     -0.00000
     14      10.5329     -0.00000
     15      10.9108     -0.00000
     16      10.9582     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7071      2.00000
      2      -2.3063      2.00000
      3      -1.6028      2.00000
      4       0.8914      2.00000
      5       2.1136      2.00000
      6       3.1249      2.00000
      7       4.6823      2.00000
      8       5.1248      2.00000
      9       5.7885      2.00000
     10       6.8007      2.04255
     11       7.8639     -0.00000
     12       9.0077     -0.00000
     13      10.1675     -0.00000
     14      10.6281     -0.00000
     15      10.8797     -0.00000
     16      11.4334     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1552      2.00000
      2      -2.5236      2.00000
      3      -1.7451      2.00000
      4      -0.0682      2.00000
      5       2.6170      2.00000
      6       3.5215      2.00000
      7       4.0201      2.00000
      8       5.3293      2.00000
      9       5.5650      2.00000
     10       6.9265      2.05227
     11       7.4833     -0.03090
     12       9.1003     -0.00000
     13       9.1752     -0.00000
     14      10.7975     -0.00000
     15      11.1995     -0.00000
     16      11.3079     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4110      2.00000
      2      -3.4110      2.00000
      3      -0.9841      2.00000
      4      -0.9841      2.00000
      5       3.2782      2.00000
      6       3.2782      2.00000
      7       4.2924      2.00000
      8       4.2924      2.00000
      9       6.3751      2.00000
     10       6.3751      2.00000
     11       7.9956     -0.00000
     12       7.9956     -0.00000
     13      10.1737     -0.00000
     14      10.1737     -0.00000
     15      11.2549     -0.00000
     16      11.2549     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8305      2.00000
      2      -2.4377      2.00000
      3      -1.4947      2.00000
      4       1.0035      2.00000
      5       2.0040      2.00000
      6       4.1097      2.00000
      7       4.5759      2.00000
      8       4.8416      2.00000
      9       6.0325      2.00000
     10       6.7556      2.02417
     11       8.3536     -0.00000
     12       8.4951     -0.00000
     13      10.3375     -0.00000
     14      10.6432     -0.00000
     15      10.7264     -0.00000
     16      11.2367     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7208      2.00000
      2      -2.3259      2.00000
      3      -1.5698      2.00000
      4       0.9267      2.00000
      5       2.1040      2.00000
      6       3.1004      2.00000
      7       4.7185      2.00000
      8       5.1015      2.00000
      9       5.8277      2.00000
     10       6.7659      2.02788
     11       7.9144     -0.00000
     12       8.9495     -0.00000
     13      10.1039     -0.00000
     14      10.5500     -0.00000
     15      10.8700     -0.00000
     16      11.5177     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3966      2.00000
      2      -1.9960      2.00000
      3      -1.8739      2.00000
      4       0.6084      2.00000
      5       2.3952      2.00000
      6       2.4210      2.00000
      7       4.2461      2.00000
      8       4.5953      2.00000
      9       5.1611      2.00000
     10       7.2418      0.19098
     11       7.4741     -0.03468
     12       9.5576     -0.00000
     13       9.9611     -0.00000
     14      10.9898     -0.00000
     15      11.2627     -0.00000
     16      12.4261     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8758      2.00000
      2      -2.4727      2.00000
      3      -1.4596      2.00000
      4      -0.0078      2.00000
      5       2.3834      2.00000
      6       2.8547      2.00000
      7       3.8834      2.00000
      8       3.9737      2.00000
      9       4.4326      2.00000
     10       6.0137      2.00000
     11       8.7563     -0.00000
     12       9.8414     -0.00000
     13      10.7518     -0.00000
     14      10.9301     -0.00000
     15      10.9968     -0.00000
     16      12.0421     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2015      2.00000
      2      -3.2015      2.00000
      3      -0.7634      2.00000
      4      -0.7634      2.00000
      5       2.9255      2.00000
      6       2.9255      2.00000
      7       3.4220      2.00000
      8       3.4220      2.00000
      9       5.0099      2.00000
     10       5.0099      2.00000
     11       9.9327     -0.00000
     12       9.9327     -0.00000
     13      10.2052     -0.00000
     14      10.2052     -0.00000
     15      12.0511     -0.00000
     16      12.0511     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3118      2.00000
      2      -2.4735      2.00000
      3      -1.9135      2.00000
      4      -0.0052      2.00000
      5       2.4985      2.00000
      6       4.0838      2.00000
      7       4.7483      2.00000
      8       5.3222      2.00000
      9       6.6593      2.00448
     10       7.0810      1.38968
     11       7.3123     -0.02916
     12       7.6619     -0.00106
     13       9.0705     -0.00000
     14       9.6629     -0.00000
     15      11.0620     -0.00000
     16      11.6325     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2101      2.00000
      2      -2.4430      2.00000
      3      -1.8104      2.00000
      4       0.0295      2.00000
      5       2.5842      2.00000
      6       3.4648      2.00000
      7       4.0824      2.00000
      8       5.3768      2.00000
      9       5.5537      2.00000
     10       6.8788      2.07075
     11       7.5633     -0.00876
     12       9.0209     -0.00000
     13       9.1547     -0.00000
     14      10.6389     -0.00000
     15      11.1944     -0.00000
     16      11.2910     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9150      2.00000
      2      -2.4131      2.00000
      3      -1.5084      2.00000
      4       0.0652      2.00000
      5       2.3388      2.00000
      6       2.8290      2.00000
      7       3.9095      2.00000
      8       4.0174      2.00000
      9       4.3920      2.00000
     10       6.0627      2.00000
     11       8.7237     -0.00000
     12       9.7889     -0.00000
     13      10.7477     -0.00000
     14      10.8776     -0.00000
     15      11.0169     -0.00000
     16      12.0094     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4643      2.00000
      2      -2.5514      2.00000
      3      -1.0406      2.00000
      4      -0.0810      2.00000
      5       1.8147      2.00000
      6       2.7408      2.00000
      7       3.1870      2.00000
      8       3.6793      2.00000
      9       4.0071      2.00000
     10       4.8385      2.00000
     11       9.3301     -0.00000
     12       9.9990     -0.00000
     13      10.4147     -0.00000
     14      12.0643     -0.00000
     15      12.1797     -0.00000
     16      12.5261     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9505      2.00000
      2      -2.9505      2.00000
      3      -0.5008      2.00000
      4      -0.5008      2.00000
      5       1.9820      2.00000
      6       1.9820      2.00000
      7       3.5525      2.00000
      8       3.5525      2.00000
      9       4.0425      2.00000
     10       4.0425      2.00000
     11       9.4246     -0.00000
     12       9.4246     -0.00000
     13      11.6932     -0.00000
     14      11.6932     -0.00000
     15      12.4887     -0.00000
     16      12.4887     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8527      2.00000
      2      -3.0942      2.00000
      3      -1.4726      2.00000
      4      -0.6268      2.00000
      5       2.9563      2.00000
      6       3.5221      2.00000
      7       5.3156      2.00000
      8       6.0946      2.00000
      9       6.2530      2.00000
     10       6.3810      2.00000
     11       7.2454      0.17400
     12       8.3009     -0.00000
     13       8.5428     -0.00000
     14       8.7013     -0.00000
     15      11.2620     -0.00000
     16      11.9198     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -3.0297      2.00000
      3      -1.3767      2.00000
      4      -0.5572      2.00000
      5       3.0237      2.00000
      6       3.5640      2.00000
      7       3.9647      2.00000
      8       4.6235      2.00000
      9       6.0451      2.00000
     10       6.7814      2.03404
     11       7.6848     -0.00060
     12       8.1944     -0.00000
     13       9.9463     -0.00000
     14      10.3255     -0.00000
     15      10.9171     -0.00000
     16      11.4357     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5022      2.00000
      2      -2.8716      2.00000
      3      -1.1063      2.00000
      4      -0.3865      2.00000
      5       2.6310      2.00000
      6       3.1752      2.00000
      7       3.2322      2.00000
      8       3.6596      2.00000
      9       4.6932      2.00000
     10       5.3269      2.00000
     11       9.7035     -0.00000
     12       9.9579     -0.00000
     13      10.1098     -0.00000
     14      10.3858     -0.00000
     15      11.9079     -0.00000
     16      12.0844     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1424      2.00000
      2      -2.7436      2.00000
      3      -0.7258      2.00000
      4      -0.2571      2.00000
      5       1.7917      2.00000
      6       2.1610      2.00000
      7       3.3971      2.00000
      8       3.7080      2.00000
      9       3.8497      2.00000
     10       4.2307      2.00000
     11       9.2923     -0.00000
     12       9.5426     -0.00000
     13      11.5747     -0.00000
     14      11.7792     -0.00000
     15      12.3262     -0.00000
     16      12.6551      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8286      2.00000
      2      -2.8286      2.00000
      3      -0.3766      2.00000
      4      -0.3766      2.00000
      5       1.6393      2.00000
      6       1.6393      2.00000
      7       3.4894      2.00000
      8       3.4894      2.00000
      9       3.7948      2.00000
     10       3.7948      2.00000
     11       9.1392     -0.00000
     12       9.1392     -0.00000
     13      12.4829     -0.00000
     14      12.4829     -0.00000
     15      12.5798     -0.00000
     16      12.5798     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1249      2.00000
      2      -3.2802      2.00000
      3      -0.0385      2.00000
      4       1.9228      2.00000
      5       2.3538      2.00000
      6       3.7046      2.00000
      7       3.8211      2.00000
      8       5.1925      2.00000
      9       5.2206      2.00000
     10       6.6071      2.00142
     11       8.7532     -0.00000
     12       9.2536     -0.00000
     13      10.6262     -0.00000
     14      10.8451     -0.00000
     15      10.9459     -0.00000
     16      11.9028     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0104      2.00000
      2      -3.1651      2.00000
      3      -0.4629      2.00000
      4       1.4862      2.00000
      5       2.4361      2.00000
      6       3.9219      2.00000
      7       4.0038      2.00000
      8       5.3076      2.00000
      9       5.5757      2.00000
     10       6.4142      2.00001
     11       8.8509     -0.00000
     12       9.4647     -0.00000
     13       9.9600     -0.00000
     14      10.3008     -0.00000
     15      11.0311     -0.00000
     16      11.5189     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6690      2.00000
      2      -2.8216      2.00000
      3      -1.3915      2.00000
      4       0.5153      2.00000
      5       2.7506      2.00000
      6       4.3101      2.00000
      7       4.6015      2.00000
      8       5.4895      2.00000
      9       5.8700      2.00000
     10       6.4755      2.00004
     11       8.4752     -0.00000
     12       8.6639     -0.00000
     13       9.2422     -0.00000
     14      10.0399     -0.00000
     15      10.5201     -0.00000
     16      11.1369     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1082      2.00000
      2      -2.4139      2.00000
      3      -2.2558      2.00000
      4      -0.5359      2.00000
      5       3.2719      2.00000
      6       4.6663      2.00000
      7       5.0936      2.00000
      8       5.3353      2.00000
      9       6.4810      2.00005
     10       7.1150      1.11344
     11       7.2413      0.19339
     12       7.5490     -0.01133
     13       8.7735     -0.00000
     14       9.3712     -0.00000
     15       9.7681     -0.00000
     16      11.1098     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3448      2.00000
      2      -3.3448      2.00000
      3      -1.4837      2.00000
      4      -1.4837      2.00000
      5       3.9572      2.00000
      6       3.9572      2.00000
      7       5.7761      2.00000
      8       5.7761      2.00000
      9       6.5017      2.00009
     10       6.5017      2.00009
     11       7.3810     -0.07049
     12       7.3810     -0.07049
     13       8.4206     -0.00000
     14       8.4206     -0.00000
     15      10.4122     -0.00000
     16      10.4122     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0225      2.00000
      2      -3.1495      2.00000
      3      -0.4221      2.00000
      4       1.4233      2.00000
      5       2.3998      2.00000
      6       3.8321      2.00000
      7       4.0554      2.00000
      8       5.3759      2.00000
      9       5.6262      2.00000
     10       6.4622      2.00003
     11       8.8953     -0.00000
     12       9.4754     -0.00000
     13       9.8941     -0.00000
     14      10.4302     -0.00000
     15      10.9934     -0.00000
     16      11.2424     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9089      2.00000
      2      -3.0355      2.00000
      3      -0.7066      2.00000
      4       1.1582      2.00000
      5       2.5013      2.00000
      6       3.3276      2.00000
      7       4.7522      2.00000
      8       4.9247      2.00000
      9       6.1172      2.00000
     10       6.7214      2.01422
     11       8.3704     -0.00000
     12       9.0649     -0.00000
     13       9.8705     -0.00000
     14      10.1734     -0.00000
     15      11.0186     -0.00000
     16      11.2755     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5710      2.00000
      2      -2.6960      2.00000
      3      -1.4519      2.00000
      4       0.4354      2.00000
      5       2.8101      2.00000
      6       3.2685      2.00000
      7       4.6478      2.00000
      8       5.5983      2.00000
      9       5.8996      2.00000
     10       6.9821      1.94107
     11       7.6761     -0.00075
     12       8.5547     -0.00000
     13       9.3971     -0.00000
     14      10.2471     -0.00000
     15      11.0991     -0.00000
     16      11.5693     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0183      2.00000
      2      -2.3813      2.00000
      3      -2.1399      2.00000
      4      -0.4922      2.00000
      5       3.3142      2.00000
      6       3.6866      2.00000
      7       4.6857      2.00000
      8       5.2751      2.00000
      9       5.5300      2.00000
     10       6.8707      2.06975
     11       7.1829      0.55813
     12       8.9694     -0.00000
     13       9.1537     -0.00000
     14       9.8815     -0.00000
     15      10.9858     -0.00000
     16      11.0799     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2723      2.00000
      2      -3.2723      2.00000
      3      -1.3891      2.00000
      4      -1.3891      2.00000
      5       3.9556      2.00000
      6       3.9556      2.00000
      7       4.5183      2.00000
      8       4.5183      2.00000
      9       5.9672      2.00000
     10       5.9672      2.00000
     11       8.0524     -0.00000
     12       8.0524     -0.00000
     13       9.9870     -0.00000
     14       9.9870     -0.00000
     15      10.4823     -0.00000
     16      10.4823     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7030      2.00000
      2      -2.8037      2.00000
      3      -1.3136      2.00000
      4       0.4638      2.00000
      5       2.6678      2.00000
      6       4.2266      2.00000
      7       4.6297      2.00000
      8       5.7635      2.00000
      9       5.8010      2.00000
     10       6.5483      2.00032
     11       8.5386     -0.00000
     12       8.6153     -0.00000
     13       9.3684     -0.00000
     14       9.9549     -0.00000
     15      10.2559     -0.00000
     16      11.2741     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5930      2.00000
      2      -2.6932      2.00000
      3      -1.3941      2.00000
      4       0.4028      2.00000
      5       2.7671      2.00000
      6       3.2011      2.00000
      7       4.7779      2.00000
      8       5.6237      2.00000
      9       5.9882      2.00000
     10       6.9479      2.02379
     11       7.7014     -0.00039
     12       8.4920     -0.00000
     13       9.4278     -0.00000
     14      10.2987     -0.00000
     15      10.9107     -0.00000
     16      11.5314     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2680      2.00000
      2      -2.3664      2.00000
      3      -1.7152      2.00000
      4       0.1316      2.00000
      5       2.5237      2.00000
      6       3.0675      2.00000
      7       4.0192      2.00000
      8       5.2980      2.00000
      9       5.4274      2.00000
     10       6.8532      2.06520
     11       7.5149     -0.01980
     12       9.3648     -0.00000
     13       9.6998     -0.00000
     14      10.4731     -0.00000
     15      11.3690     -0.00000
     16      11.9288     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7451      2.00000
      2      -2.3282      2.00000
      3      -1.8414      2.00000
      4      -0.4384      2.00000
      5       2.5201      2.00000
      6       3.5070      2.00000
      7       3.9582      2.00000
      8       4.0970      2.00000
      9       4.8761      2.00000
     10       5.6063      2.00000
     11       8.8139     -0.00000
     12      10.0794     -0.00000
     13      10.3880     -0.00000
     14      10.7290     -0.00000
     15      11.0284     -0.00000
     16      11.6458     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0665      2.00000
      2      -3.0665      2.00000
      3      -1.1629      2.00000
      4      -1.1629      2.00000
      5       3.0765      2.00000
      6       3.0765      2.00000
      7       4.0789      2.00000
      8       4.0789      2.00000
      9       4.7009      2.00000
     10       4.7009      2.00000
     11       9.9681     -0.00000
     12       9.9681     -0.00000
     13      10.4390     -0.00000
     14      10.4390     -0.00000
     15      11.4553     -0.00000
     16      11.4553     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1905      2.00000
      2      -2.3257      2.00000
      3      -2.2351      2.00000
      4      -0.5196      2.00000
      5       3.1314      2.00000
      6       4.8582      2.00000
      7       4.9200      2.00000
      8       5.4925      2.00000
      9       6.4512      2.00002
     10       7.2452      0.17498
     11       7.3482     -0.06513
     12       7.5026     -0.02373
     13       8.7020     -0.00000
     14       9.1010     -0.00000
     15       9.9447     -0.00000
     16      10.9167     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0883      2.00000
      2      -2.2764      2.00000
      3      -2.1552      2.00000
      4      -0.4817      2.00000
      5       3.2123      2.00000
      6       3.5663      2.00000
      7       4.9761      2.00000
      8       5.2519      2.00000
      9       5.6162      2.00000
     10       6.9647      1.98943
     11       7.1716      0.64422
     12       8.8092     -0.00000
     13       9.2281     -0.00000
     14       9.9465     -0.00000
     15      10.7407     -0.00000
     16      10.8485     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7915      2.00000
      2      -2.2449      2.00000
      3      -1.8704      2.00000
      4      -0.4281      2.00000
      5       2.4328      2.00000
      6       3.4595      2.00000
      7       4.0221      2.00000
      8       4.1418      2.00000
      9       4.9558      2.00000
     10       5.6691      2.00000
     11       8.8032     -0.00000
     12       9.9834     -0.00000
     13      10.2862     -0.00000
     14      10.6918     -0.00000
     15      11.1238     -0.00000
     16      11.4615     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3367      2.00000
      2      -2.3991      2.00000
      3      -1.4175      2.00000
      4      -0.5307      2.00000
      5       1.9193      2.00000
      6       2.8829      2.00000
      7       3.4483      2.00000
      8       3.8313      2.00000
      9       4.5174      2.00000
     10       4.7618      2.00000
     11       9.8101     -0.00000
     12      10.2320     -0.00000
     13      10.4671     -0.00000
     14      11.2446     -0.00000
     15      11.4656     -0.00000
     16      12.2179     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8141      2.00000
      2      -2.8141      2.00000
      3      -0.9062      2.00000
      4      -0.9062      2.00000
      5       2.1129      2.00000
      6       2.1129      2.00000
      7       3.5834      2.00000
      8       3.5834      2.00000
      9       4.4165      2.00000
     10       4.4165      2.00000
     11       9.9420     -0.00000
     12       9.9420     -0.00000
     13      11.2083     -0.00000
     14      11.2083     -0.00000
     15      11.8025     -0.00000
     16      11.8025     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.7107      2.00000
      2      -2.9485      2.00000
      3      -1.8796      2.00000
      4      -1.0501      2.00000
      5       3.6499      2.00000
      6       4.2989      2.00000
      7       5.4480      2.00000
      8       6.2355      2.00000
      9       6.3855      2.00000
     10       6.5246      2.00017
     11       6.9838      1.93556
     12       8.0130     -0.00000
     13       8.0694     -0.00000
     14       8.3577     -0.00000
     15      10.0225     -0.00000
     16      10.8461     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6186      2.00000
      2      -2.8839      2.00000
      3      -1.7854      2.00000
      4      -0.9830      2.00000
      5       3.6876      2.00000
      6       4.1286      2.00000
      7       4.3178      2.00000
      8       4.7921      2.00000
      9       5.7444      2.00000
     10       6.4659      2.00003
     11       7.8155     -0.00001
     12       8.3218     -0.00000
     13       9.4841     -0.00000
     14       9.9835     -0.00000
     15      10.1435     -0.00000
     16      10.8620     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3596      2.00000
      2      -2.7254      2.00000
      3      -1.5194      2.00000
      4      -0.8190      2.00000
      5       2.7394      2.00000
      6       3.3129      2.00000
      7       3.8957      2.00000
      8       4.3495      2.00000
      9       4.5492      2.00000
     10       5.0307      2.00000
     11       9.7976     -0.00000
     12       9.9316     -0.00000
     13      10.2608     -0.00000
     14      10.6138     -0.00000
     15      11.0725     -0.00000
     16      11.5731     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9990      2.00000
      2      -2.5976      2.00000
      3      -1.1441      2.00000
      4      -0.6925      2.00000
      5       1.8968      2.00000
      6       2.2665      2.00000
      7       3.4504      2.00000
      8       3.8486      2.00000
      9       4.3116      2.00000
     10       4.5498      2.00000
     11       9.6873     -0.00000
     12       9.9964     -0.00000
     13      10.9665     -0.00000
     14      11.2766     -0.00000
     15      11.7718     -0.00000
     16      11.9819     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.6839      2.00000
      2      -2.6839      2.00000
      3      -0.8022      2.00000
      4      -0.8022      2.00000
      5       1.7358      2.00000
      6       1.7358      2.00000
      7       3.3013      2.00000
      8       3.3013      2.00000
      9       4.4819      2.00000
     10       4.4819      2.00000
     11       9.6145     -0.00000
     12       9.6145     -0.00000
     13      11.1744     -0.00000
     14      11.1744     -0.00000
     15      12.6608      0.00000
     16      12.6608      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1456      2.00000
      2      -2.4294      2.00000
      3      -2.3058      2.00000
      4      -0.3509      2.00000
      5       3.3342      2.00000
      6       4.6401      2.00000
      7       4.9078      2.00000
      8       5.5159      2.00000
      9       6.3571      2.00000
     10       7.1661      0.68765
     11       7.2199      0.30902
     12       7.4175     -0.06002
     13       8.8641     -0.00000
     14       9.2306     -0.00000
     15       9.6618     -0.00000
     16      11.4102     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0443      2.00000
      2      -2.3608      2.00000
      3      -2.2387      2.00000
      4      -0.3241      2.00000
      5       3.4085      2.00000
      6       3.6068      2.00000
      7       4.6482      2.00000
      8       5.2231      2.00000
      9       5.5384      2.00000
     10       7.0430      1.65522
     11       7.3295     -0.05129
     12       8.6556     -0.00000
     13       9.1667     -0.00000
     14       9.5729     -0.00000
     15      10.9526     -0.00000
     16      11.1916     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7507      2.00000
      2      -2.2941      2.00000
      3      -1.9653      2.00000
      4      -0.3122      2.00000
      5       2.4539      2.00000
      6       3.6067      2.00000
      7       3.9901      2.00000
      8       4.0595      2.00000
      9       4.8015      2.00000
     10       5.8257      2.00000
     11       8.8842     -0.00000
     12       9.7126     -0.00000
     13      10.2731     -0.00000
     14      10.5752     -0.00000
     15      11.0345     -0.00000
     16      11.6156     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3033      2.00000
      2      -2.4135      2.00000
      3      -1.4989      2.00000
      4      -0.4955      2.00000
      5       1.9028      2.00000
      6       2.8151      2.00000
      7       3.4849      2.00000
      8       4.0432      2.00000
      9       4.6010      2.00000
     10       4.6825      2.00000
     11       9.7157     -0.00000
     12      10.0071     -0.00000
     13      10.5527     -0.00000
     14      10.9592     -0.00000
     15      11.5727     -0.00000
     16      12.1469     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.7976      2.00000
      2      -2.7976      2.00000
      3      -0.9480      2.00000
      4      -0.9480      2.00000
      5       2.0623      2.00000
      6       2.0623      2.00000
      7       3.7459      2.00000
      8       3.7459      2.00000
      9       4.4189      2.00000
     10       4.4189      2.00000
     11       9.7585     -0.00000
     12       9.7585     -0.00000
     13      11.0474     -0.00000
     14      11.0474     -0.00000
     15      11.9520     -0.00000
     16      11.9520     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6701      2.00000
      2      -2.8830      2.00000
      3      -1.3867      2.00000
      4       0.6551      2.00000
      5       2.8116      2.00000
      6       4.2622      2.00000
      7       4.6734      2.00000
      8       5.3911      2.00000
      9       5.7353      2.00000
     10       6.5156      2.00013
     11       8.4392     -0.00000
     12       8.5656     -0.00000
     13       9.0426     -0.00000
     14      10.1573     -0.00000
     15      10.5170     -0.00000
     16      11.3480     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5606      2.00000
      2      -2.7714      2.00000
      3      -1.4562      2.00000
      4       0.5653      2.00000
      5       2.9099      2.00000
      6       3.2147      2.00000
      7       4.7011      2.00000
      8       5.4389      2.00000
      9       6.0177      2.00000
     10       6.8532      2.06521
     11       7.5886     -0.00538
     12       8.6833     -0.00000
     13       9.1820     -0.00000
     14      10.2048     -0.00000
     15      11.0594     -0.00000
     16      11.6629     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2372      2.00000
      2      -2.4410      2.00000
      3      -1.7462      2.00000
      4       0.2115      2.00000
      5       2.5002      2.00000
      6       3.1997      2.00000
      7       4.0818      2.00000
      8       5.2021      2.00000
      9       5.2792      2.00000
     10       7.0689      1.48055
     11       7.6106     -0.00342
     12       9.1436     -0.00000
     13       9.4404     -0.00000
     14      10.4094     -0.00000
     15      11.3859     -0.00000
     16      12.1147     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7180      2.00000
      2      -2.3273      2.00000
      3      -1.9073      2.00000
      4      -0.4414      2.00000
      5       2.4560      2.00000
      6       3.6140      2.00000
      7       4.0211      2.00000
      8       4.1529      2.00000
      9       4.8067      2.00000
     10       5.8000      2.00000
     11       8.9366     -0.00000
     12       9.8164     -0.00000
     13      10.2022     -0.00000
     14      10.4329     -0.00000
     15      11.1592     -0.00000
     16      11.5278     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0475      2.00000
      2      -3.0475      2.00000
      3      -1.2098      2.00000
      4      -1.2098      2.00000
      5       2.9926      2.00000
      6       2.9926      2.00000
      7       4.2394      2.00000
      8       4.2394      2.00000
      9       4.7930      2.00000
     10       4.7930      2.00000
     11       9.9996     -0.00000
     12       9.9996     -0.00000
     13      10.3127     -0.00000
     14      10.3127     -0.00000
     15      11.1647     -0.00000
     16      11.1647     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0056      2.00000
      2      -3.1900      2.00000
      3      -0.4777      2.00000
      4       1.5807      2.00000
      5       2.4669      2.00000
      6       3.8502      2.00000
      7       4.0982      2.00000
      8       5.3429      2.00000
      9       5.3953      2.00000
     10       6.4107      2.00000
     11       8.7868     -0.00000
     12       9.4336     -0.00000
     13       9.7978     -0.00000
     14      10.4166     -0.00000
     15      11.1416     -0.00000
     16      11.4385     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8923      2.00000
      2      -3.0755      2.00000
      3      -0.7450      2.00000
      4       1.2626      2.00000
      5       2.5712      2.00000
      6       3.3018      2.00000
      7       4.8304      2.00000
      8       4.9740      2.00000
      9       5.8738      2.00000
     10       6.6674      2.00529
     11       8.2822     -0.00000
     12       8.8964     -0.00000
     13      10.1199     -0.00000
     14      10.2185     -0.00000
     15      11.0313     -0.00000
     16      11.3387     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5550      2.00000
      2      -2.7345      2.00000
      3      -1.4630      2.00000
      4       0.4633      2.00000
      5       2.8842      2.00000
      6       3.1906      2.00000
      7       4.8586      2.00000
      8       5.4687      2.00000
      9       5.9843      2.00000
     10       6.8760      2.07051
     11       7.5326     -0.01494
     12       8.7498     -0.00000
     13       9.2536     -0.00000
     14      10.3812     -0.00000
     15      10.9036     -0.00000
     16      11.5966     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0037      2.00000
      2      -2.3767      2.00000
      3      -2.1750      2.00000
      4      -0.5036      2.00000
      5       3.3871      2.00000
      6       3.5802      2.00000
      7       4.8036      2.00000
      8       5.3644      2.00000
      9       5.4219      2.00000
     10       7.0600      1.54351
     11       7.3453     -0.06361
     12       8.7145     -0.00000
     13       9.2582     -0.00000
     14       9.7939     -0.00000
     15      10.6564     -0.00000
     16      10.9318     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2609      2.00000
      2      -3.2609      2.00000
      3      -1.4170      2.00000
      4      -1.4170      2.00000
      5       4.0049      2.00000
      6       4.0049      2.00000
      7       4.4171      2.00000
      8       4.4171      2.00000
      9       6.1873      2.00000
     10       6.1873      2.00000
     11       8.1903     -0.00000
     12       8.1903     -0.00000
     13       9.6648     -0.00000
     14       9.6648     -0.00000
     15      10.3826     -0.00000
     16      10.3826     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7027      2.00000
      2      -4.0374      2.00000
      3       0.3995      2.00000
      4       1.1032      2.00000
      5       4.0497      2.00000
      6       4.0876      2.00000
      7       4.1359      2.00000
      8       4.6528      2.00000
      9       4.6748      2.00000
     10       6.3127      2.00000
     11       8.4791     -0.00000
     12       9.5915     -0.00000
     13      10.2369     -0.00000
     14      10.7049     -0.00000
     15      10.9917     -0.00000
     16      11.2070     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5882      2.00000
      2      -3.9227      2.00000
      3      -0.0289      2.00000
      4       0.6644      2.00000
      5       4.1522      2.00000
      6       4.2362      2.00000
      7       4.4107      2.00000
      8       4.7940      2.00000
      9       4.9958      2.00000
     10       6.4208      2.00001
     11       8.2219     -0.00000
     12       9.7853     -0.00000
     13      10.2939     -0.00000
     14      10.3970     -0.00000
     15      10.5194     -0.00000
     16      10.7175     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2465      2.00000
      2      -3.5806      2.00000
      3      -0.9628      2.00000
      4      -0.2824      2.00000
      5       4.4720      2.00000
      6       4.6386      2.00000
      7       4.9909      2.00000
      8       5.2524      2.00000
      9       5.6303      2.00000
     10       6.7327      2.01710
     11       7.5790     -0.00651
     12       8.8276     -0.00000
     13       9.1812     -0.00000
     14       9.4096     -0.00000
     15       9.7391     -0.00000
     16       9.8626     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6853      2.00000
      2      -3.0184      2.00000
      3      -1.9878      2.00000
      4      -1.3149      2.00000
      5       4.9840      2.00000
      6       5.2667      2.00000
      7       5.6875      2.00000
      8       5.9324      2.00000
      9       6.2227      2.00000
     10       6.8874      2.07080
     11       7.2005      0.43203
     12       7.5968     -0.00456
     13       8.0613     -0.00000
     14       8.1989     -0.00000
     15       8.6818     -0.00000
     16       8.9138     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9210      2.00000
      2      -2.9210      2.00000
      3      -2.2516      2.00000
      4      -2.2516      2.00000
      5       5.5719      2.00000
      6       5.5719      2.00000
      7       6.2148      2.00000
      8       6.2148      2.00000
      9       6.5701      2.00057
     10       6.5701      2.00057
     11       7.1068      1.18198
     12       7.1068      1.18198
     13       7.7145     -0.00027
     14       7.7145     -0.00027
     15       8.1456     -0.00000
     16       8.1456     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6081      2.00000
      2      -3.9050      2.00000
      3       0.0387      2.00000
      4       0.6021      2.00000
      5       4.1065      2.00000
      6       4.2078      2.00000
      7       4.3820      2.00000
      8       4.8110      2.00000
      9       5.0272      2.00000
     10       6.4864      2.00005
     11       8.3840     -0.00000
     12       9.7905     -0.00000
     13      10.2562     -0.00000
     14      10.3191     -0.00000
     15      10.3819     -0.00000
     16      10.6676     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4944      2.00000
      2      -3.7915      2.00000
      3      -0.2559      2.00000
      4       0.3438      2.00000
      5       3.6937      2.00000
      6       4.1600      2.00000
      7       4.2546      2.00000
      8       5.2370      2.00000
      9       5.9547      2.00000
     10       6.5896      2.00093
     11       8.1747     -0.00000
     12       8.8746     -0.00000
     13       9.2136     -0.00000
     14      10.0801     -0.00000
     15      10.5273     -0.00000
     16      11.1651     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1559      2.00000
      2      -3.4540      2.00000
      3      -1.0178      2.00000
      4      -0.3628      2.00000
      5       3.6626      2.00000
      6       4.0606      2.00000
      7       4.5460      2.00000
      8       6.1547      2.00000
      9       6.7453      2.02079
     10       6.9083      2.06536
     11       7.5330     -0.01485
     12       7.6735     -0.00080
     13       7.9464     -0.00000
     14       9.6259     -0.00000
     15      10.5812     -0.00000
     16      11.4186     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6018      2.00000
      2      -2.9020      2.00000
      3      -1.9569      2.00000
      4      -1.2732      2.00000
      5       4.1031      2.00000
      6       4.4545      2.00000
      7       5.0271      2.00000
      8       5.9323      2.00000
      9       6.3207      2.00000
     10       6.6108      2.00155
     11       7.3620     -0.06982
     12       7.5281     -0.01608
     13       8.3449     -0.00000
     14       8.9652     -0.00000
     15       9.5124     -0.00000
     16      10.4494     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8535      2.00000
      2      -2.8535      2.00000
      3      -2.1579      2.00000
      4      -2.1579      2.00000
      5       4.8615      2.00000
      6       4.8615      2.00000
      7       5.1783      2.00000
      8       5.1783      2.00000
      9       5.9128      2.00000
     10       5.9128      2.00000
     11       8.0074     -0.00000
     12       8.0075     -0.00000
     13       8.5300     -0.00000
     14       8.5300     -0.00000
     15       9.3714     -0.00000
     16       9.3714     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2960      2.00000
      2      -3.5574      2.00000
      3      -0.8504      2.00000
      4      -0.3379      2.00000
      5       4.3640      2.00000
      6       4.5956      2.00000
      7       4.9806      2.00000
      8       5.2370      2.00000
      9       5.6784      2.00000
     10       6.8471      2.06303
     11       7.8471     -0.00000
     12       8.9710     -0.00000
     13       9.1748     -0.00000
     14       9.3379     -0.00000
     15       9.5427     -0.00000
     16       9.5633     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1857      2.00000
      2      -3.4478      2.00000
      3      -0.9359      2.00000
      4      -0.3983      2.00000
      5       3.5609      2.00000
      6       4.1686      2.00000
      7       4.4698      2.00000
      8       6.2092      2.00000
      9       6.8185      2.05076
     10       6.8980      2.06913
     11       7.4945     -0.02661
     12       7.8106     -0.00002
     13       7.9204     -0.00000
     14       9.4931     -0.00000
     15      10.7039     -0.00000
     16      11.0685     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8594      2.00000
      2      -3.1241      2.00000
      3      -1.2720      2.00000
      4      -0.6644      2.00000
      5       2.9015      2.00000
      6       3.4147      2.00000
      7       4.7415      2.00000
      8       5.7663      2.00000
      9       6.1975      2.00000
     10       7.1176      1.09174
     11       7.3328     -0.05447
     12       7.8310     -0.00001
     13       8.8013     -0.00000
     14       9.3781     -0.00000
     15      11.7165     -0.00000
     16      12.0354     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3340      2.00000
      2      -2.6051      2.00000
      3      -1.9016      2.00000
      4      -1.2241      2.00000
      5       2.9240      2.00000
      6       3.3597      2.00000
      7       4.4607      2.00000
      8       4.7914      2.00000
      9       5.4393      2.00000
     10       6.6160      2.00174
     11       7.7579     -0.00008
     12       8.6658     -0.00000
     13       9.3726     -0.00000
     14      10.1376     -0.00000
     15      11.3478     -0.00000
     16      12.1534     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6504      2.00000
      2      -2.6504      2.00000
      3      -1.9360      2.00000
      4      -1.9360      2.00000
      5       3.5040      2.00000
      6       3.5040      2.00000
      7       3.9012      2.00000
      8       3.9012      2.00000
      9       5.9663      2.00000
     10       5.9663      2.00000
     11       8.2884     -0.00000
     12       8.2884     -0.00000
     13      10.3601     -0.00000
     14      10.3601     -0.00000
     15      11.2707     -0.00000
     16      11.2707     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7894      2.00000
      2      -3.0259      2.00000
      3      -1.8292      2.00000
      4      -1.3070      2.00000
      5       4.8032      2.00000
      6       5.2214      2.00000
      7       5.6958      2.00000
      8       5.8917      2.00000
      9       6.3125      2.00000
     10       7.1964      0.46040
     11       7.2852      0.02864
     12       7.6671     -0.00094
     13       8.0803     -0.00000
     14       8.1227     -0.00000
     15       8.4823     -0.00000
     16       8.7755     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6866      2.00000
      2      -2.9244      2.00000
      3      -1.8046      2.00000
      4      -1.2712      2.00000
      5       3.9188      2.00000
      6       4.6015      2.00000
      7       4.8860      2.00000
      8       5.9916      2.00000
      9       6.4660      2.00003
     10       6.7892      2.03740
     11       7.3190     -0.03897
     12       7.5985     -0.00441
     13       8.1961     -0.00000
     14       8.8226     -0.00000
     15       9.7529     -0.00000
     16      10.1266     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3876      2.00000
      2      -2.6304      2.00000
      3      -1.7938      2.00000
      4      -1.2206      2.00000
      5       2.7983      2.00000
      6       3.4262      2.00000
      7       4.4774      2.00000
      8       4.8290      2.00000
      9       5.3884      2.00000
     10       6.7807      2.03379
     11       7.7725     -0.00005
     12       8.5749     -0.00000
     13       9.3429     -0.00000
     14      10.0917     -0.00000
     15      11.5392     -0.00000
     16      11.7476     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9280      2.00000
      2      -2.1843      2.00000
      3      -1.9647      2.00000
      4      -1.3201      2.00000
      5       2.2932      2.00000
      6       2.8355      2.00000
      7       3.3052      2.00000
      8       3.7416      2.00000
      9       5.6779      2.00000
     10       6.5545      2.00038
     11       8.1169     -0.00000
     12       8.6473     -0.00000
     13      10.8886     -0.00000
     14      11.6146     -0.00000
     15      11.7670     -0.00000
     16      12.5402     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3959      2.00000
      2      -2.3959      2.00000
      3      -1.6849      2.00000
      4      -1.6849      2.00000
      5       2.5100      2.00000
      6       2.5100      2.00000
      7       2.9859      2.00000
      8       2.9859      2.00000
      9       6.1429      2.00000
     10       6.1429      2.00000
     11       8.4549     -0.00000
     12       8.4549     -0.00000
     13      11.8377     -0.00000
     14      11.8377     -0.00000
     15      12.1094     -0.00000
     16      12.1094     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2936      2.00000
      2      -2.6588      2.00000
      3      -2.4924      2.00000
      4      -1.8311      2.00000
      5       5.2929      2.00000
      6       5.8261      2.00000
      7       5.9775      2.00000
      8       6.3701      2.00000
      9       6.6298      2.00239
     10       6.8125      2.04797
     11       6.8235      2.05305
     12       7.3513     -0.06655
     13       7.4036     -0.06524
     14       7.5591     -0.00945
     15       7.9430     -0.00000
     16       8.6050     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2011      2.00000
      2      -2.5666      2.00000
      3      -2.4272      2.00000
      4      -1.7664      2.00000
      5       4.4428      2.00000
      6       4.9975      2.00000
      7       5.1183      2.00000
      8       5.4138      2.00000
      9       5.8724      2.00000
     10       6.2468      2.00000
     11       7.6301     -0.00223
     12       8.0906     -0.00000
     13       8.5194     -0.00000
     14       8.9128     -0.00000
     15       8.9261     -0.00000
     16       9.4549     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9406      2.00000
      2      -2.3239      2.00000
      3      -2.2500      2.00000
      4      -1.6087      2.00000
      5       3.1202      2.00000
      6       3.6559      2.00000
      7       3.7606      2.00000
      8       4.3087      2.00000
      9       5.7413      2.00000
     10       6.3048      2.00000
     11       7.9037     -0.00000
     12       8.5249     -0.00000
     13      10.2757     -0.00000
     14      10.7026     -0.00000
     15      10.8431     -0.00000
     16      11.3033     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5770      2.00000
      2      -2.1677      2.00000
      3      -1.9122      2.00000
      4      -1.4851      2.00000
      5       2.2668      2.00000
      6       2.6399      2.00000
      7       2.8552      2.00000
      8       3.2434      2.00000
      9       6.0147      2.00000
     10       6.3602      2.00000
     11       8.2060     -0.00000
     12       8.5895     -0.00000
     13      11.4872     -0.00000
     14      11.8411     -0.00000
     15      12.0978     -0.00000
     16      12.3512     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2575      2.00000
      2      -2.2575      2.00000
      3      -1.5835      2.00000
      4      -1.5835      2.00000
      5       2.1017      2.00000
      6       2.1017      2.00000
      7       2.6882      2.00000
      8       2.6882      2.00000
      9       6.2643      2.00000
     10       6.2643      2.00000
     11       8.4740     -0.00000
     12       8.4740     -0.00000
     13      11.4004     -0.00000
     14      11.4004     -0.00000
     15      12.9675      0.00000
     16      12.9675      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7034      2.00000
      2      -3.1425      2.00000
      3      -1.9587      2.00000
      4      -1.1292      2.00000
      5       5.0864      2.00000
      6       5.3134      2.00000
      7       5.7698      2.00000
      8       5.7763      2.00000
      9       6.1061      2.00000
     10       6.8412      2.06074
     11       7.0114      1.82678
     12       7.5151     -0.01974
     13       7.8744     -0.00000
     14       8.2757     -0.00000
     15       8.7421     -0.00000
     16       9.2954     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6022      2.00000
      2      -3.0388      2.00000
      3      -1.9252      2.00000
      4      -1.1053      2.00000
      5       3.9979      2.00000
      6       4.4788      2.00000
      7       5.1746      2.00000
      8       5.8684      2.00000
      9       6.4303      2.00001
     10       6.6482      2.00356
     11       7.2084      0.37968
     12       7.4464     -0.04708
     13       8.0524     -0.00000
     14       9.3023     -0.00000
     15       9.5559     -0.00000
     16      10.3719     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3092      2.00000
      2      -2.7368      2.00000
      3      -1.8819      2.00000
      4      -1.0991      2.00000
      5       2.8336      2.00000
      6       3.3724      2.00000
      7       4.3416      2.00000
      8       5.0622      2.00000
      9       5.6164      2.00000
     10       6.4983      2.00008
     11       7.4496     -0.04563
     12       8.7914     -0.00000
     13       9.6357     -0.00000
     14       9.8608     -0.00000
     15      11.3814     -0.00000
     16      12.0415     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8640      2.00000
      2      -2.2713      2.00000
      3      -1.9921      2.00000
      4      -1.2826      2.00000
      5       2.2594      2.00000
      6       2.8784      2.00000
      7       3.1747      2.00000
      8       3.9286      2.00000
      9       5.8770      2.00000
     10       6.4528      2.00002
     11       7.8590     -0.00000
     12       8.7461     -0.00000
     13      11.1313     -0.00000
     14      11.3818     -0.00000
     15      11.5349     -0.00000
     16      12.1742     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3640      2.00000
      2      -2.3640      2.00000
      3      -1.7285      2.00000
      4      -1.7285      2.00000
      5       2.4128      2.00000
      6       2.4128      2.00000
      7       3.1204      2.00000
      8       3.1204      2.00000
      9       6.2245      2.00000
     10       6.2245      2.00000
     11       8.3378     -0.00000
     12       8.3378     -0.00000
     13      11.4932     -0.00000
     14      11.4932     -0.00000
     15      12.3550     -0.00000
     16      12.3550     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2330      2.00000
      2      -3.6424      2.00000
      3      -0.9929      2.00000
      4      -0.1414      2.00000
      5       4.5715      2.00000
      6       4.6614      2.00000
      7       5.0784      2.00000
      8       5.1549      2.00000
      9       5.5335      2.00000
     10       6.5829      2.00079
     11       7.4330     -0.05328
     12       8.7835     -0.00000
     13       8.9670     -0.00000
     14       9.5794     -0.00000
     15       9.8450     -0.00000
     16      10.0732     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1236      2.00000
      2      -3.5317      2.00000
      3      -1.0571      2.00000
      4      -0.2312      2.00000
      5       3.5865      2.00000
      6       4.1230      2.00000
      7       4.6897      2.00000
      8       6.3261      2.00000
      9       6.6405      2.00302
     10       6.6633      2.00487
     11       7.2569      0.12384
     12       7.5234     -0.01733
     13       8.1246     -0.00000
     14       9.9579     -0.00000
     15      10.5520     -0.00000
     16      11.2866     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8004      2.00000
      2      -3.2039      2.00000
      3      -1.3327      2.00000
      4      -0.5810      2.00000
      5       2.8478      2.00000
      6       3.4853      2.00000
      7       4.9249      2.00000
      8       5.6238      2.00000
      9       6.4192      2.00001
     10       6.9195      2.05839
     11       7.0999      1.23910
     12       7.9635     -0.00000
     13       8.5761     -0.00000
     14       9.6266     -0.00000
     15      11.7547     -0.00000
     16      11.9704     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2821      2.00000
      2      -2.6753      2.00000
      3      -1.9000      2.00000
      4      -1.2266      2.00000
      5       2.7974      2.00000
      6       3.5332      2.00000
      7       4.2844      2.00000
      8       5.0477      2.00000
      9       5.5958      2.00000
     10       6.5871      2.00088
     11       7.5408     -0.01303
     12       8.6816     -0.00000
     13       9.6225     -0.00000
     14       9.8005     -0.00000
     15      11.5771     -0.00000
     16      11.7112     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6140      2.00000
      2      -2.6140      2.00000
      3      -1.9855      2.00000
      4      -1.9855      2.00000
      5       3.3380      2.00000
      6       3.3380      2.00000
      7       4.1325      2.00000
      8       4.1325      2.00000
      9       6.0609      2.00000
     10       6.0609      2.00000
     11       8.1451     -0.00000
     12       8.1451     -0.00000
     13      10.6524     -0.00000
     14      10.6524     -0.00000
     15      10.8801     -0.00000
     16      10.8801     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5758      2.00000
      2      -3.9486      2.00000
      3      -0.0701      2.00000
      4       0.7547      2.00000
      5       4.2054      2.00000
      6       4.2410      2.00000
      7       4.4533      2.00000
      8       4.7696      2.00000
      9       4.9325      2.00000
     10       6.3469      2.00000
     11       8.1090     -0.00000
     12       9.7888     -0.00000
     13      10.1361     -0.00000
     14      10.3968     -0.00000
     15      10.6059     -0.00000
     16      10.8549     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4625      2.00000
      2      -3.8346      2.00000
      3      -0.3309      2.00000
      4       0.4479      2.00000
      5       3.6410      2.00000
      6       4.2338      2.00000
      7       4.3553      2.00000
      8       5.3821      2.00000
      9       5.7688      2.00000
     10       6.4510      2.00002
     11       7.9590     -0.00000
     12       8.6458     -0.00000
     13       9.5215     -0.00000
     14      10.2962     -0.00000
     15      10.6521     -0.00000
     16      11.0676     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1252      2.00000
      2      -3.4953      2.00000
      3      -1.0394      2.00000
      4      -0.3334      2.00000
      5       3.5206      2.00000
      6       4.2611      2.00000
      7       4.6359      2.00000
      8       6.3373      2.00000
      9       6.6017      2.00125
     10       6.7412      2.01953
     11       7.2957      0.00261
     12       7.5830     -0.00602
     13       8.1917     -0.00000
     14       9.7168     -0.00000
     15      10.8259     -0.00000
     16      11.1088     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5740      2.00000
      2      -2.9395      2.00000
      3      -1.9484      2.00000
      4      -1.2849      2.00000
      5       3.9141      2.00000
      6       4.7234      2.00000
      7       5.0894      2.00000
      8       5.7818      2.00000
      9       6.5486      2.00032
     10       6.6033      2.00130
     11       7.3748     -0.07090
     12       7.5864     -0.00563
     13       8.0851     -0.00000
     14       8.9522     -0.00000
     15       9.8066     -0.00000
     16      10.0687     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8317      2.00000
      2      -2.8317      2.00000
      3      -2.1875      2.00000
      4      -2.1875      2.00000
      5       4.6648      2.00000
      6       4.6648      2.00000
      7       5.4451      2.00000
      8       5.4451      2.00000
      9       5.9738      2.00000
     10       5.9738      2.00000
     11       7.9500     -0.00000
     12       7.9500     -0.00000
     13       8.7819     -0.00000
     14       8.7819     -0.00000
     15       9.0045     -0.00000
     16       9.0045     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.610 -67.033   0.016  -0.002  -0.000   0.026  -0.004  -0.000
-67.033 115.860  -0.027   0.004   0.000  -0.043   0.006   0.000
  0.016  -0.027   9.157   0.000  -0.000  14.583   0.000  -0.000
 -0.002   0.004   0.000   9.158   0.000   0.000  14.583   0.000
 -0.000   0.000  -0.000   0.000   9.158  -0.000   0.000  14.583
  0.026  -0.043  14.583   0.000  -0.000  23.232   0.000  -0.000
 -0.004   0.006   0.000  14.583   0.000   0.000  23.233   0.000
 -0.000   0.000  -0.000   0.000  14.583  -0.000   0.000  23.232
 -0.000   0.000  -0.000   0.000   0.002  -0.000   0.000   0.004
  0.000  -0.000  -0.000   0.002   0.000  -0.000   0.004   0.000
  0.000  -0.001  -0.001  -0.000   0.000  -0.002  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.004   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.008  -0.050   0.011   0.000   0.008  -0.002   0.000   0.000  -0.000  -0.003   0.000   0.000
  0.008   0.006   0.025  -0.004   0.000  -0.006   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.050   0.025   2.677   0.003   0.000  -0.681  -0.005   0.000   0.000  -0.004  -0.015   0.000  -0.003
  0.011  -0.004   0.003   2.574   0.000  -0.005  -0.648   0.000   0.000   0.031  -0.000   0.000  -0.003
  0.000   0.000  -0.000   0.000   2.688   0.000   0.000  -0.690   0.057   0.000   0.000  -0.010   0.000
  0.008  -0.006  -0.681  -0.005   0.000   0.205   0.002  -0.000   0.000   0.001   0.004   0.000   0.001
 -0.002   0.001  -0.005  -0.648   0.000   0.002   0.193   0.000   0.000  -0.008  -0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.690   0.000   0.000   0.209  -0.015   0.000   0.000   0.002  -0.000
  0.000  -0.000   0.000   0.000   0.057   0.000   0.000  -0.015   0.022   0.000   0.000  -0.002   0.000
 -0.000   0.000  -0.004   0.031   0.000   0.001  -0.008   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.003   0.000  -0.015  -0.000   0.000   0.004  -0.000   0.000   0.000   0.003   0.023   0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.010   0.000   0.000   0.002  -0.002   0.000   0.000   0.005  -0.000
  0.000   0.000  -0.003  -0.003   0.000   0.001   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0456: real time    0.0457
    STRESS:  cpu time    0.1106: real time    0.1107
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.98749    -7.98749    -7.98749
  Ewald    -216.25499  -219.83014  -222.11609    -0.00000     2.44830     0.00000
  Hartree     7.57889     6.45131     7.04027    -0.00000     0.53826    -0.00000
  E(xc)     -80.19346   -80.16260   -80.12639     0.00000     0.04082     0.00000
  Local     -99.57646   -94.92656   -94.37105     0.00000    -2.66399    -0.00000
  n-local   331.34898   331.01302   330.69365    -0.08387    -0.20440    -1.43182
  augment   -68.38031   -68.34906   -68.43306    -0.00000     0.11811     0.00000
  Kinetic   134.17310   134.28053   135.60854     1.01298    -0.66662     0.09250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.70825     0.48901     0.30838     0.00000    -0.38951     0.00000
  in kB       9.50477     6.56250     4.13848     0.00000    -5.22733     0.00000
  external pressure =        6.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.39
      direct lattice vectors                 reciprocal lattice vectors
     4.383314470  0.000000000  0.000000000     0.228137864  0.000000000  0.000000000
     0.000000000  4.377445277 -0.357783046     0.000000000  0.226192656 -0.027541901
     0.000000000  0.750145946  6.160704230     0.000000000  0.013136144  0.160719609

  length of vectors
     4.383314470  4.392042334  6.206206212     0.228137864  0.227863279  0.161255546


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.318E-13 0.489E+01 0.666E+00   -.101E-13 -.709E+01 -.307E+00   0.694E-17 0.211E+01 -.402E+00   -.134E-14 0.108E-03 -.215E-03
   -.170E-13 -.328E+01 0.217E+01   0.102E-13 0.436E+01 -.249E+01   0.000E+00 -.901E+00 0.297E+00   0.987E-15 -.635E-04 -.268E-03
   -.346E-13 0.328E+01 -.217E+01   0.215E-14 -.436E+01 0.249E+01   0.000E+00 0.901E+00 -.297E+00   -.137E-14 0.635E-04 0.268E-03
   -.173E-13 -.489E+01 -.666E+00   -.309E-14 0.709E+01 0.307E+00   -.694E-17 -.211E+01 0.402E+00   0.101E-14 -.108E-03 0.215E-03
 -----------------------------------------------------------------------------------------------
   -.101E-12 0.183E-05 0.157E-04   -.755E-15 -.888E-15 0.444E-15   0.000E+00 0.000E+00 -.111E-15   -.704E-15 -.498E-10 -.900E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28749      3.76063      4.40742         0.000000     -0.094969     -0.042896
      1.09583      1.42195      4.52452        -0.000000      0.174902     -0.023904
      3.28749      3.70565      1.27840         0.000000     -0.174902      0.023904
      1.09583      1.36696      1.39551         0.000000      0.094969      0.042896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.32395272 eV

  energy  without entropy=      -16.32661190  energy(sigma->0) =      -16.32483911
 
 d Force = 0.3300398E-02[ 0.296E-02, 0.364E-02]  d Energy = 0.4942177E-02-0.164E-02
 d Force = 0.1603433E+00[ 0.149E+00, 0.172E+00]  d Ewald  = 0.1492099E-01 0.145E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004942  1 .order   -0.004969   -0.005563   -0.004375
  (g-gl).g = 0.227E-01      g.g   = 0.252E-01  gl.gl    = 0.662E-02
 g(Force)  = 0.474E-02   g(Stress)= 0.205E-01 ortho     = 0.415E-03
 gamma     =   3.42712
 trial     =   0.20897
 opt step  =   0.83589  (harmonic =   0.97866) maximal distance =0.03135633
 next E    =   -16.332038   (d E  =  -0.01303)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0171: real time    0.0171
     LOOP+:  cpu time    4.6080: real time    4.6888


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0076
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.9264: real time    0.9370
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9411: real time    0.9566

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.3399978E-02  (-0.1143126E+00)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1841870 magnetization 

 Broyden mixing:
  rms(total) = 0.27503E-01    rms(broyden)= 0.27500E-01
  rms(prec ) = 0.46669E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.97092058
  Ewald energy   TEWEN  =      -658.13651364
  -Hartree energ DENC   =       -20.83023863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48068302
  PAW double counting   =      1151.47578023     -935.86298672
  entropy T*S    EENTRO =         0.00203913
  eigenvalues    EBANDS =        38.67338696
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32735272 eV

  energy without entropy =      -16.32939185  energy(sigma->0) =      -16.32803243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9791: real time    0.9849
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9928: real time    1.0071

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.4510122E-02  (-0.5260327E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1874991 magnetization 

 Broyden mixing:
  rms(total) = 0.17270E-01    rms(broyden)= 0.17269E-01
  rms(prec ) = 0.30483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4077
  1.4077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.97092058
  Ewald energy   TEWEN  =      -658.13651364
  -Hartree energ DENC   =       -20.82628948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48396778
  PAW double counting   =      1148.89001908     -933.27255944
  entropy T*S    EENTRO =         0.00201195
  eigenvalues    EBANDS =        38.66357349
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33186285 eV

  energy without entropy =      -16.33387480  energy(sigma->0) =      -16.33253350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9623: real time    0.9671
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9761: real time    0.9900

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.3947752E-03  (-0.1233549E-03)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1871411 magnetization 

 Broyden mixing:
  rms(total) = 0.65602E-02    rms(broyden)= 0.65602E-02
  rms(prec ) = 0.10726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7225
  1.0479  2.3971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.97092058
  Ewald energy   TEWEN  =      -658.13651364
  -Hartree energ DENC   =       -20.82979668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49006803
  PAW double counting   =      1143.28863114     -927.66852110
  entropy T*S    EENTRO =         0.00201101
  eigenvalues    EBANDS =        38.67092626
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33146807 eV

  energy without entropy =      -16.33347908  energy(sigma->0) =      -16.33213841


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0114
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.9724: real time    0.9766
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9864: real time    0.9999

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.3472124E-06  (-0.2499898E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1868759 magnetization 

 Broyden mixing:
  rms(total) = 0.16323E-02    rms(broyden)= 0.16322E-02
  rms(prec ) = 0.25723E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7104
  2.5828  1.0499  1.4984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.97092058
  Ewald energy   TEWEN  =      -658.13651364
  -Hartree energ DENC   =       -20.83246072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49315161
  PAW double counting   =      1140.41772812     -924.79601016
  entropy T*S    EENTRO =         0.00201598
  eigenvalues    EBANDS =        38.67506062
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33146842 eV

  energy without entropy =      -16.33348440  energy(sigma->0) =      -16.33214041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7816: real time    0.7865
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7864: real time    0.8010

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3517090E-06  (-0.2027167E-05)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1868759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.97092058
  Ewald energy   TEWEN  =      -658.13651364
  -Hartree energ DENC   =       -20.83261383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49353265
  PAW double counting   =      1140.36892296     -924.74674122
  entropy T*S    EENTRO =         0.00201758
  eigenvalues    EBANDS =        38.67512906
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33146877 eV

  energy without entropy =      -16.33348635  energy(sigma->0) =      -16.33214130


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8155       2 -85.8530       3 -85.8530       4 -85.8155
 
 
 
 E-fermi :   7.0937     XC(G=0):  -9.6153     alpha+bet :-11.9695


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2649      2.00000
      2      -2.8287      2.00000
      3      -0.2753      2.00000
      4       1.5219      2.00000
      5       2.4464      2.00000
      6       3.4568      2.00000
      7       3.8657      2.00000
      8       5.3453      2.00000
      9       5.4059      2.00000
     10       5.7644      2.00000
     11       9.2353     -0.00000
     12      10.3745     -0.00000
     13      10.4485     -0.00000
     14      10.5509     -0.00000
     15      11.2420     -0.00000
     16      11.9209     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1534      2.00000
      2      -2.7163      2.00000
      3      -0.7002      2.00000
      4       1.5856      2.00000
      5       2.0072      2.00000
      6       3.7763      2.00000
      7       3.9366      2.00000
      8       5.2571      2.00000
      9       5.7775      2.00000
     10       5.8735      2.00000
     11       9.3866     -0.00000
     12       9.7789     -0.00000
     13      10.0040     -0.00000
     14      10.5371     -0.00000
     15      11.2310     -0.00000
     16      11.5250     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8210      2.00000
      2      -2.3805      2.00000
      3      -1.6188      2.00000
      4       0.9081      2.00000
      5       1.9979      2.00000
      6       4.2950      2.00000
      7       4.4491      2.00000
      8       4.7161      2.00000
      9       6.1679      2.00000
     10       6.7255      2.02580
     11       8.2939     -0.00000
     12       8.5569     -0.00000
     13      10.2859     -0.00000
     14      10.8102     -0.00000
     15      10.8355     -0.00000
     16      10.9932     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2747      2.00000
      2      -2.6210      2.00000
      3      -1.8269      2.00000
      4      -0.1334      2.00000
      5       2.4955      2.00000
      6       3.9440      2.00000
      7       4.9356      2.00000
      8       5.2432      2.00000
      9       6.8186      2.06525
     10       7.0789      1.12528
     11       7.2873     -0.04296
     12       7.6552     -0.00053
     13       9.0733     -0.00000
     14       9.7455     -0.00000
     15      11.2813     -0.00000
     16      12.0534     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5304      2.00000
      2      -3.5304      2.00000
      3      -1.0685      2.00000
      4      -1.0685      2.00000
      5       3.1666      2.00000
      6       3.1666      2.00000
      7       5.7447      2.00000
      8       5.7447      2.00000
      9       6.3271      2.00000
     10       6.3271      2.00000
     11       7.7582     -0.00003
     12       7.7582     -0.00003
     13       8.7628     -0.00000
     14       8.7628     -0.00000
     15      11.7894     -0.00000
     16      11.7894     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1517      2.00000
      2      -2.7156      2.00000
      3      -0.6621      2.00000
      4       1.5991      2.00000
      5       2.0393      2.00000
      6       3.5965      2.00000
      7       4.0278      2.00000
      8       5.3161      2.00000
      9       5.5492      2.00000
     10       5.9819      2.00000
     11       9.4018     -0.00000
     12       9.6398     -0.00000
     13      10.1187     -0.00000
     14      10.5323     -0.00000
     15      11.1778     -0.00000
     16      11.7379     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0414      2.00000
      2      -2.6040      2.00000
      3      -0.9455      2.00000
      4       1.5447      2.00000
      5       1.8768      2.00000
      6       3.2031      2.00000
      7       4.7938      2.00000
      8       4.9806      2.00000
      9       5.2920      2.00000
     10       6.8286      2.06820
     11       8.1416     -0.00000
     12      10.1061     -0.00000
     13      10.2756     -0.00000
     14      10.5991     -0.00000
     15      10.7632     -0.00000
     16      10.9078     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7129      2.00000
      2      -2.2714      2.00000
      3      -1.6780      2.00000
      4       0.8485      2.00000
      5       2.0961      2.00000
      6       3.1411      2.00000
      7       4.6176      2.00000
      8       5.1644      2.00000
      9       5.8175      2.00000
     10       6.7226      2.02479
     11       7.9224     -0.00000
     12       8.9310     -0.00000
     13      10.1508     -0.00000
     14      10.6419     -0.00000
     15      10.9207     -0.00000
     16      11.3282     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1756      2.00000
      2      -2.5838      2.00000
      3      -1.7254      2.00000
      4      -0.0911      2.00000
      5       2.5807      2.00000
      6       3.5493      2.00000
      7       3.9511      2.00000
      8       5.3547      2.00000
      9       5.6251      2.00000
     10       6.9277      1.99469
     11       7.5201     -0.01021
     12       9.1017     -0.00000
     13       9.1623     -0.00000
     14      10.7859     -0.00000
     15      11.2515     -0.00000
     16      11.3541     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4506      2.00000
      2      -3.4506      2.00000
      3      -0.9844      2.00000
      4      -0.9844      2.00000
      5       3.2241      2.00000
      6       3.2241      2.00000
      7       4.3170      2.00000
      8       4.3170      2.00000
      9       6.4364      2.00003
     10       6.4364      2.00003
     11       7.9982     -0.00000
     12       7.9982     -0.00000
     13      10.1921     -0.00000
     14      10.1921     -0.00000
     15      11.2861     -0.00000
     16      11.2861     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8158      2.00000
      2      -2.3802      2.00000
      3      -1.5366      2.00000
      4       0.9946      2.00000
      5       2.0050      2.00000
      6       4.0112      2.00000
      7       4.5060      2.00000
      8       4.7906      2.00000
      9       5.9731      2.00000
     10       6.7115      2.02107
     11       8.2476     -0.00000
     12       8.3802     -0.00000
     13      10.2520     -0.00000
     14      10.5849     -0.00000
     15      10.8007     -0.00000
     16      11.2557     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7095      2.00000
      2      -2.2718      2.00000
      3      -1.6187      2.00000
      4       0.9103      2.00000
      5       2.1009      2.00000
      6       3.0539      2.00000
      7       4.6621      2.00000
      8       5.0825      2.00000
      9       5.7531      2.00000
     10       6.6566      2.00839
     11       7.8803     -0.00000
     12       8.8577     -0.00000
     13      10.0037     -0.00000
     14      10.5185     -0.00000
     15      10.9119     -0.00000
     16      11.5252     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3951      2.00000
      2      -1.9554      2.00000
      3      -1.9302      2.00000
      4       0.5825      2.00000
      5       2.3810      2.00000
      6       2.4146      2.00000
      7       4.2366      2.00000
      8       4.5652      2.00000
      9       5.1222      2.00000
     10       7.2389      0.06267
     11       7.3794     -0.06136
     12       9.4798     -0.00000
     13       9.9383     -0.00000
     14      11.0253     -0.00000
     15      11.2086     -0.00000
     16      12.3645     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8901      2.00000
      2      -2.5263      2.00000
      3      -1.4326      2.00000
      4      -0.0246      2.00000
      5       2.3922      2.00000
      6       2.8239      2.00000
      7       3.8563      2.00000
      8       3.9292      2.00000
      9       4.4656      2.00000
     10       6.0309      2.00000
     11       8.7139     -0.00000
     12       9.8333     -0.00000
     13      10.6844     -0.00000
     14      10.9261     -0.00000
     15      11.0248     -0.00000
     16      12.0837     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2361      2.00000
      2      -3.2361      2.00000
      3      -0.7582      2.00000
      4      -0.7582      2.00000
      5       2.9256      2.00000
      6       2.9256      2.00000
      7       3.3746      2.00000
      8       3.3746      2.00000
      9       5.0438      2.00000
     10       5.0438      2.00000
     11       9.9226     -0.00000
     12       9.9226     -0.00000
     13      10.1933     -0.00000
     14      10.1933     -0.00000
     15      12.0728     -0.00000
     16      12.0728     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2749      2.00000
      2      -2.5170      2.00000
      3      -1.8359      2.00000
      4      -0.0191      2.00000
      5       2.5061      2.00000
      6       4.0328      2.00000
      7       4.6806      2.00000
      8       5.2029      2.00000
      9       6.6373      2.00580
     10       6.9285      1.99277
     11       7.1646      0.44014
     12       7.5636     -0.00442
     13       8.9449     -0.00000
     14       9.5454     -0.00000
     15      11.1500     -0.00000
     16      11.5532     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1774      2.00000
      2      -2.4906      2.00000
      3      -1.7358      2.00000
      4       0.0121      2.00000
      5       2.5883      2.00000
      6       3.4124      2.00000
      7       4.0293      2.00000
      8       5.2998      2.00000
      9       5.5126      2.00000
     10       6.7349      2.02934
     11       7.4934     -0.01607
     12       8.8817     -0.00000
     13       8.9961     -0.00000
     14      10.5723     -0.00000
     15      11.1532     -0.00000
     16      11.2602     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8948      2.00000
      2      -2.4679      2.00000
      3      -1.4443      2.00000
      4       0.0414      2.00000
      5       2.3222      2.00000
      6       2.8228      2.00000
      7       3.8415      2.00000
      8       3.9617      2.00000
      9       4.3997      2.00000
     10       6.0212      2.00000
     11       8.5754     -0.00000
     12       9.7553     -0.00000
     13      10.6133     -0.00000
     14      10.7399     -0.00000
     15      10.9550     -0.00000
     16      12.0630     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4650      2.00000
      2      -2.6021      2.00000
      3      -0.9971      2.00000
      4      -0.0979      2.00000
      5       1.8145      2.00000
      6       2.6979      2.00000
      7       3.1667      2.00000
      8       3.6689      2.00000
      9       3.9892      2.00000
     10       4.8270      2.00000
     11       9.3105     -0.00000
     12       9.9509     -0.00000
     13      10.3024     -0.00000
     14      11.9659     -0.00000
     15      12.2032     -0.00000
     16      12.4738     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9783      2.00000
      2      -2.9783      2.00000
      3      -0.4884      2.00000
      4      -0.4884      2.00000
      5       1.9679      2.00000
      6       1.9679      2.00000
      7       3.5130      2.00000
      8       3.5130      2.00000
      9       4.0553      2.00000
     10       4.0553      2.00000
     11       9.3990     -0.00000
     12       9.3990     -0.00000
     13      11.6195     -0.00000
     14      11.6195     -0.00000
     15      12.5272     -0.00000
     16      12.5272     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7378      2.00000
      2      -3.2135      2.00000
      3      -1.3149      2.00000
      4      -0.7145      2.00000
      5       3.0206      2.00000
      6       3.4193      2.00000
      7       5.3496      2.00000
      8       5.9867      2.00000
      9       6.0072      2.00000
     10       6.1941      2.00000
     11       7.3114     -0.06405
     12       8.0720     -0.00000
     13       8.4485     -0.00000
     14       8.5567     -0.00000
     15      11.3506     -0.00000
     16      11.8366     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6530      2.00000
      2      -3.1483      2.00000
      3      -1.2255      2.00000
      4      -0.6443      2.00000
      5       3.0805      2.00000
      6       3.4626      2.00000
      7       3.9815      2.00000
      8       4.4404      2.00000
      9       6.1015      2.00000
     10       6.6215      2.00421
     11       7.5868     -0.00270
     12       7.9553     -0.00000
     13       9.8537     -0.00000
     14      10.1255     -0.00000
     15      10.9556     -0.00000
     16      11.3129     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4174      2.00000
      2      -2.9837      2.00000
      3      -0.9765      2.00000
      4      -0.4676      2.00000
      5       2.6679      2.00000
      6       3.0547      2.00000
      7       3.2482      2.00000
      8       3.5655      2.00000
      9       4.7701      2.00000
     10       5.2083      2.00000
     11       9.5695     -0.00000
     12       9.8748     -0.00000
     13       9.9597     -0.00000
     14      10.2570     -0.00000
     15      11.8034     -0.00000
     16      12.0063     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1012      2.00000
      2      -2.8282      2.00000
      3      -0.6393      2.00000
      4      -0.3091      2.00000
      5       1.8220      2.00000
      6       2.0750      2.00000
      7       3.4019      2.00000
      8       3.6355      2.00000
      9       3.9148      2.00000
     10       4.1638      2.00000
     11       9.2915     -0.00000
     12       9.4644     -0.00000
     13      11.4232     -0.00000
     14      11.5923     -0.00000
     15      12.4030     -0.00000
     16      12.6606      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8527      2.00000
      2      -2.8527      2.00000
      3      -0.3607      2.00000
      4      -0.3607      2.00000
      5       1.6199      2.00000
      6       1.6199      2.00000
      7       3.4727      2.00000
      8       3.4727      2.00000
      9       3.7796      2.00000
     10       3.7796      2.00000
     11       9.1084     -0.00000
     12       9.1084     -0.00000
     13      12.3752     -0.00000
     14      12.3752     -0.00000
     15      12.5873      0.00000
     16      12.5873      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1201      2.00000
      2      -3.2455      2.00000
      3      -0.1271      2.00000
      4       1.8416      2.00000
      5       2.3754      2.00000
      6       3.5925      2.00000
      7       3.8847      2.00000
      8       5.1378      2.00000
      9       5.2718      2.00000
     10       6.5437      2.00071
     11       8.8095     -0.00000
     12       9.3346     -0.00000
     13      10.5801     -0.00000
     14      10.6235     -0.00000
     15      11.0379     -0.00000
     16      11.9120     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0085      2.00000
      2      -3.1334      2.00000
      3      -0.5529      2.00000
      4       1.4145      2.00000
      5       2.4412      2.00000
      6       3.9021      2.00000
      7       4.0118      2.00000
      8       5.3503      2.00000
      9       5.5589      2.00000
     10       6.3536      2.00000
     11       8.9017     -0.00000
     12       9.5079     -0.00000
     13       9.9324     -0.00000
     14      10.1225     -0.00000
     15      11.0432     -0.00000
     16      11.4726     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6760      2.00000
      2      -2.7990      2.00000
      3      -1.4726      2.00000
      4       0.4594      2.00000
      5       2.7394      2.00000
      6       4.3618      2.00000
      7       4.5999      2.00000
      8       5.4452      2.00000
      9       5.9264      2.00000
     10       6.4981      2.00021
     11       8.4173     -0.00000
     12       8.6532     -0.00000
     13       9.2835     -0.00000
     14       9.9992     -0.00000
     15      10.5272     -0.00000
     16      11.0300     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1297      2.00000
      2      -2.4756      2.00000
      3      -2.2481      2.00000
      4      -0.5701      2.00000
      5       3.2454      2.00000
      6       4.6272      2.00000
      7       5.1295      2.00000
      8       5.3875      2.00000
      9       6.5641      2.00116
     10       7.1638      0.44553
     11       7.2406      0.05722
     12       7.5321     -0.00819
     13       8.7296     -0.00000
     14       9.3941     -0.00000
     15       9.8010     -0.00000
     16      11.1148     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3852      2.00000
      2      -3.3852      2.00000
      3      -1.4954      2.00000
      4      -1.4954      2.00000
      5       3.9141      2.00000
      6       3.9141      2.00000
      7       5.8798      2.00000
      8       5.8798      2.00000
      9       6.4599      2.00007
     10       6.4599      2.00007
     11       7.4686     -0.02348
     12       7.4686     -0.02348
     13       8.3988     -0.00000
     14       8.3988     -0.00000
     15      10.4300     -0.00000
     16      10.4300     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0151      2.00000
      2      -3.1121      2.00000
      3      -0.4892      2.00000
      4       1.3844      2.00000
      5       2.4102      2.00000
      6       3.7234      2.00000
      7       4.0706      2.00000
      8       5.2967      2.00000
      9       5.6488      2.00000
     10       6.4011      2.00001
     11       8.9471     -0.00000
     12       9.5760     -0.00000
     13       9.8222     -0.00000
     14      10.2329     -0.00000
     15      11.0117     -0.00000
     16      11.1757     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9046      2.00000
      2      -3.0013      2.00000
      3      -0.7811      2.00000
      4       1.1119      2.00000
      5       2.5053      2.00000
      6       3.3087      2.00000
      7       4.7561      2.00000
      8       4.8864      2.00000
      9       6.0697      2.00000
     10       6.6914      2.01540
     11       8.3088     -0.00000
     12       9.1142     -0.00000
     13       9.8323     -0.00000
     14      10.2059     -0.00000
     15      10.8600     -0.00000
     16      11.2567     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5758      2.00000
      2      -2.6711      2.00000
      3      -1.5269      2.00000
      4       0.3877      2.00000
      5       2.8018      2.00000
      6       3.2863      2.00000
      7       4.6820      2.00000
      8       5.5410      2.00000
      9       5.9318      2.00000
     10       6.9110      2.02739
     11       7.7286     -0.00007
     12       8.4695     -0.00000
     13       9.4402     -0.00000
     14      10.2353     -0.00000
     15      11.0722     -0.00000
     16      11.4763     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0377      2.00000
      2      -2.4407      2.00000
      3      -2.1301      2.00000
      4      -0.5239      2.00000
      5       3.2915      2.00000
      6       3.7142      2.00000
      7       4.6443      2.00000
      8       5.3138      2.00000
      9       5.5551      2.00000
     10       6.9220      2.00719
     11       7.1598      0.47326
     12       8.9574     -0.00000
     13       9.1592     -0.00000
     14       9.9129     -0.00000
     15      10.9551     -0.00000
     16      11.1199     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3109      2.00000
      2      -3.3109      2.00000
      3      -1.3991      2.00000
      4      -1.3991      2.00000
      5       3.9217      2.00000
      6       3.9217      2.00000
      7       4.5345      2.00000
      8       4.5345      2.00000
      9       6.0218      2.00000
     10       6.0218      2.00000
     11       8.0598     -0.00000
     12       8.0598     -0.00000
     13      10.0025     -0.00000
     14      10.0025     -0.00000
     15      10.5010     -0.00000
     16      10.5010     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6872      2.00000
      2      -2.7569      2.00000
      3      -1.3560      2.00000
      4       0.4532      2.00000
      5       2.6764      2.00000
      6       4.1295      2.00000
      7       4.5581      2.00000
      8       5.7321      2.00000
      9       5.7350      2.00000
     10       6.4837      2.00014
     11       8.4331     -0.00000
     12       8.5144     -0.00000
     13       9.4144     -0.00000
     14       9.8687     -0.00000
     15      10.1831     -0.00000
     16      11.2909     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5806      2.00000
      2      -2.6498      2.00000
      3      -1.4434      2.00000
      4       0.3845      2.00000
      5       2.7729      2.00000
      6       3.1541      2.00000
      7       4.7533      2.00000
      8       5.5561      2.00000
      9       5.9361      2.00000
     10       6.8407      2.07044
     11       7.6554     -0.00052
     12       8.3964     -0.00000
     13       9.4771     -0.00000
     14      10.2145     -0.00000
     15      10.8681     -0.00000
     16      11.5339     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2653      2.00000
      2      -2.3332      2.00000
      3      -1.7746      2.00000
      4       0.1010      2.00000
      5       2.5190      2.00000
      6       3.0632      2.00000
      7       4.0351      2.00000
      8       5.2569      2.00000
      9       5.3743      2.00000
     10       6.8504      2.07090
     11       7.4190     -0.04371
     12       9.2777     -0.00000
     13       9.7508     -0.00000
     14      10.4518     -0.00000
     15      11.3129     -0.00000
     16      11.9325     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7583      2.00000
      2      -2.3812      2.00000
      3      -1.8247      2.00000
      4      -0.4638      2.00000
      5       2.5307      2.00000
      6       3.4905      2.00000
      7       3.9862      2.00000
      8       4.0760      2.00000
      9       4.8309      2.00000
     10       5.6190      2.00000
     11       8.7781     -0.00000
     12      10.1159     -0.00000
     13      10.3751     -0.00000
     14      10.6855     -0.00000
     15      11.0160     -0.00000
     16      11.6618     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1000      2.00000
      2      -3.1000      2.00000
      3      -1.1678      2.00000
      4      -1.1678      2.00000
      5       3.0795      2.00000
      6       3.0795      2.00000
      7       4.0475      2.00000
      8       4.0475      2.00000
      9       4.7232      2.00000
     10       4.7232      2.00000
     11       9.9645     -0.00000
     12       9.9645     -0.00000
     13      10.4442     -0.00000
     14      10.4442     -0.00000
     15      11.4411     -0.00000
     16      11.4411     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1530      2.00000
      2      -2.3395      2.00000
      3      -2.1956      2.00000
      4      -0.5419      2.00000
      5       3.1510      2.00000
      6       4.7911      2.00000
      7       4.8517      2.00000
      8       5.4044      2.00000
      9       6.4234      2.00002
     10       7.0949      0.98963
     11       7.2440      0.04698
     12       7.3486     -0.07020
     13       8.5711     -0.00000
     14       8.9938     -0.00000
     15      10.0181     -0.00000
     16      10.9193     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0550      2.00000
      2      -2.3138      2.00000
      3      -2.0993      2.00000
      4      -0.5071      2.00000
      5       3.2285      2.00000
      6       3.5112      2.00000
      7       4.9374      2.00000
      8       5.2312      2.00000
      9       5.5091      2.00000
     10       6.8363      2.06982
     11       7.0831      1.09002
     12       8.6853     -0.00000
     13       9.0615     -0.00000
     14      10.0051     -0.00000
     15      10.6112     -0.00000
     16      10.8306     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7706      2.00000
      2      -2.2989      2.00000
      3      -1.8161      2.00000
      4      -0.4591      2.00000
      5       2.4154      2.00000
      6       3.4617      2.00000
      7       4.0131      2.00000
      8       4.0900      2.00000
      9       4.9060      2.00000
     10       5.6242      2.00000
     11       8.6626     -0.00000
     12      10.0450     -0.00000
     13      10.2172     -0.00000
     14      10.5704     -0.00000
     15      10.9600     -0.00000
     16      11.4764     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3365      2.00000
      2      -2.4490      2.00000
      3      -1.3844      2.00000
      4      -0.5559      2.00000
      5       1.9184      2.00000
      6       2.8444      2.00000
      7       3.4706      2.00000
      8       3.8159      2.00000
      9       4.4970      2.00000
     10       4.7250      2.00000
     11       9.8104     -0.00000
     12      10.2129     -0.00000
     13      10.3706     -0.00000
     14      11.2694     -0.00000
     15      11.4320     -0.00000
     16      12.1071     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8409      2.00000
      2      -2.8409      2.00000
      3      -0.9042      2.00000
      4      -0.9042      2.00000
      5       2.1000      2.00000
      6       2.1000      2.00000
      7       3.5887      2.00000
      8       3.5887      2.00000
      9       4.3915      2.00000
     10       4.3915      2.00000
     11       9.9274     -0.00000
     12       9.9274     -0.00000
     13      11.2217     -0.00000
     14      11.2217     -0.00000
     15      11.7406     -0.00000
     16      11.7406     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5950      2.00000
      2      -3.0664      2.00000
      3      -1.7365      2.00000
      4      -1.1425      2.00000
      5       3.7200      2.00000
      6       4.2106      2.00000
      7       5.4833      2.00000
      8       6.1293      2.00000
      9       6.1454      2.00000
     10       6.3415      2.00000
     11       7.0359      1.46747
     12       7.7826     -0.00001
     13       7.9713     -0.00000
     14       8.2084     -0.00000
     15      10.1386     -0.00000
     16      10.8147     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5100      2.00000
      2      -3.0011      2.00000
      3      -1.6487      2.00000
      4      -1.0748      2.00000
      5       3.7465      2.00000
      6       4.1300      2.00000
      7       4.2411      2.00000
      8       4.6241      2.00000
      9       5.7881      2.00000
     10       6.3043      2.00000
     11       7.7189     -0.00009
     12       8.0882     -0.00000
     13       9.4082     -0.00000
     14       9.7995     -0.00000
     15      10.2160     -0.00000
     16      10.8220     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2740      2.00000
      2      -2.8364      2.00000
      3      -1.4039      2.00000
      4      -0.9046      2.00000
      5       2.7760      2.00000
      6       3.1748      2.00000
      7       3.9278      2.00000
      8       4.3556      2.00000
      9       4.5413      2.00000
     10       4.9122      2.00000
     11       9.6751     -0.00000
     12       9.9092     -0.00000
     13      10.1092     -0.00000
     14      10.5287     -0.00000
     15      11.0641     -0.00000
     16      11.4569     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9569      2.00000
      2      -2.6813      2.00000
      3      -1.0709      2.00000
      4      -0.7505      2.00000
      5       1.9266      2.00000
      6       2.1817      2.00000
      7       3.4961      2.00000
      8       3.8017      2.00000
      9       4.3195      2.00000
     10       4.4883      2.00000
     11       9.7047     -0.00000
     12       9.9363     -0.00000
     13      11.0052     -0.00000
     14      11.2440     -0.00000
     15      11.6157     -0.00000
     16      11.8252     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7070      2.00000
      2      -2.7070      2.00000
      3      -0.7964      2.00000
      4      -0.7964      2.00000
      5       1.7162      2.00000
      6       1.7162      2.00000
      7       3.3037      2.00000
      8       3.3037      2.00000
      9       4.4562      2.00000
     10       4.4562      2.00000
     11       9.5959     -0.00000
     12       9.5959     -0.00000
     13      11.1949     -0.00000
     14      11.1949     -0.00000
     15      12.5214     -0.00000
     16      12.5214     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1071      2.00000
      2      -2.4228      2.00000
      3      -2.2907      2.00000
      4      -0.3719      2.00000
      5       3.3558      2.00000
      6       4.5997      2.00000
      7       4.8426      2.00000
      8       5.3928      2.00000
      9       6.3230      2.00000
     10       7.0157      1.60774
     11       7.1316      0.68549
     12       7.2698     -0.01578
     13       8.7378     -0.00000
     14       9.1576     -0.00000
     15       9.6863     -0.00000
     16      11.3877     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0100      2.00000
      2      -2.3852      2.00000
      3      -2.1995      2.00000
      4      -0.3486      2.00000
      5       3.4288      2.00000
      6       3.5524      2.00000
      7       4.6030      2.00000
      8       5.2102      2.00000
      9       5.4330      2.00000
     10       6.9022      2.04031
     11       7.2505      0.02831
     12       8.5372     -0.00000
     13       9.0021     -0.00000
     14       9.6344     -0.00000
     15      10.7943     -0.00000
     16      11.1638     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7290      2.00000
      2      -2.3464      2.00000
      3      -1.9157      2.00000
      4      -0.3430      2.00000
      5       2.4385      2.00000
      6       3.5968      2.00000
      7       3.9877      2.00000
      8       4.0104      2.00000
      9       4.7625      2.00000
     10       5.7779      2.00000
     11       8.7341     -0.00000
     12       9.7711     -0.00000
     13      10.2096     -0.00000
     14      10.4708     -0.00000
     15      10.8600     -0.00000
     16      11.6242     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3028      2.00000
      2      -2.4634      2.00000
      3      -1.4678      2.00000
      4      -0.5198      2.00000
      5       1.9024      2.00000
      6       2.7719      2.00000
      7       3.5078      2.00000
      8       4.0376      2.00000
      9       4.5764      2.00000
     10       4.6462      2.00000
     11       9.7272     -0.00000
     12       9.9920     -0.00000
     13      10.4428     -0.00000
     14      10.9528     -0.00000
     15      11.5595     -0.00000
     16      12.0855     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8245      2.00000
      2      -2.8245      2.00000
      3      -0.9457      2.00000
      4      -0.9457      2.00000
      5       2.0481      2.00000
      6       2.0481      2.00000
      7       3.7571      2.00000
      8       3.7571      2.00000
      9       4.3892      2.00000
     10       4.3892      2.00000
     11       9.7518     -0.00000
     12       9.7518     -0.00000
     13      11.0486     -0.00000
     14      11.0486     -0.00000
     15      11.8844     -0.00000
     16      11.8844     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6547      2.00000
      2      -2.8363      2.00000
      3      -1.4255      2.00000
      4       0.6372      2.00000
      5       2.8183      2.00000
      6       4.1651      2.00000
      7       4.6104      2.00000
      8       5.3463      2.00000
      9       5.6683      2.00000
     10       6.4791      2.00012
     11       8.3351     -0.00000
     12       8.4611     -0.00000
     13       9.0963     -0.00000
     14      10.0710     -0.00000
     15      10.4444     -0.00000
     16      11.3691     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5485      2.00000
      2      -2.7281      2.00000
      3      -1.5021      2.00000
      4       0.5395      2.00000
      5       2.9142      2.00000
      6       3.1674      2.00000
      7       4.6770      2.00000
      8       5.4062      2.00000
      9       5.9389      2.00000
     10       6.7458      2.03373
     11       7.5488     -0.00595
     12       8.6000     -0.00000
     13       9.2380     -0.00000
     14      10.1046     -0.00000
     15      10.9930     -0.00000
     16      11.6743     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2349      2.00000
      2      -2.4077      2.00000
      3      -1.8034      2.00000
      4       0.1760      2.00000
      5       2.4943      2.00000
      6       3.1935      2.00000
      7       4.0995      2.00000
      8       5.1796      2.00000
      9       5.2216      2.00000
     10       7.0676      1.21895
     11       7.5024     -0.01386
     12       9.0751     -0.00000
     13       9.4953     -0.00000
     14      10.3829     -0.00000
     15      11.3205     -0.00000
     16      12.1049     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7316      2.00000
      2      -2.3798      2.00000
      3      -1.8905      2.00000
      4      -0.4675      2.00000
      5       2.4653      2.00000
      6       3.5871      2.00000
      7       4.0139      2.00000
      8       4.1867      2.00000
      9       4.7599      2.00000
     10       5.8089      2.00000
     11       8.8888     -0.00000
     12       9.8579     -0.00000
     13      10.1924     -0.00000
     14      10.4198     -0.00000
     15      11.1388     -0.00000
     16      11.5359     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0813      2.00000
      2      -3.0813      2.00000
      3      -1.2143      2.00000
      4      -1.2143      2.00000
      5       2.9923      2.00000
      6       2.9923      2.00000
      7       4.2090      2.00000
      8       4.2090      2.00000
      9       4.8172      2.00000
     10       4.8172      2.00000
     11       9.9945     -0.00000
     12       9.9945     -0.00000
     13      10.3183     -0.00000
     14      10.3183     -0.00000
     15      11.1600     -0.00000
     16      11.1600     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9986      2.00000
      2      -3.1524      2.00000
      3      -0.5402      2.00000
      4       1.5287      2.00000
      5       2.4778      2.00000
      6       3.7413      2.00000
      7       4.1115      2.00000
      8       5.2636      2.00000
      9       5.4160      2.00000
     10       6.3770      2.00000
     11       8.8460     -0.00000
     12       9.5096     -0.00000
     13       9.7273     -0.00000
     14      10.2403     -0.00000
     15      11.2128     -0.00000
     16      11.3692     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8882      2.00000
      2      -3.0411      2.00000
      3      -0.8160      2.00000
      4       1.2072      2.00000
      5       2.5746      2.00000
      6       3.2811      2.00000
      7       4.8421      2.00000
      8       4.9381      2.00000
      9       5.8204      2.00000
     10       6.6546      2.00809
     11       8.2206     -0.00000
     12       8.9490     -0.00000
     13      10.0949     -0.00000
     14      10.2452     -0.00000
     15      10.8718     -0.00000
     16      11.2934     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5601      2.00000
      2      -2.7093      2.00000
      3      -1.5367      2.00000
      4       0.4128      2.00000
      5       2.8745      2.00000
      6       3.2069      2.00000
      7       4.9036      2.00000
      8       5.4174      2.00000
      9       6.0079      2.00000
     10       6.8023      2.05903
     11       7.5763     -0.00339
     12       8.6810     -0.00000
     13       9.2990     -0.00000
     14      10.3663     -0.00000
     15      10.8932     -0.00000
     16      11.4969     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0234      2.00000
      2      -2.4359      2.00000
      3      -2.1650      2.00000
      4      -0.5356      2.00000
      5       3.3617      2.00000
      6       3.6053      2.00000
      7       4.7561      2.00000
      8       5.4104      2.00000
      9       5.4519      2.00000
     10       7.0989      0.95635
     11       7.3387     -0.07092
     12       8.7010     -0.00000
     13       9.2579     -0.00000
     14       9.8337     -0.00000
     15      10.6495     -0.00000
     16      10.9776     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2997      2.00000
      2      -3.2997      2.00000
      3      -1.4267      2.00000
      4      -1.4267      2.00000
      5       3.9643      2.00000
      6       3.9643      2.00000
      7       4.4432      2.00000
      8       4.4432      2.00000
      9       6.2394      2.00000
     10       6.2394      2.00000
     11       8.1906     -0.00000
     12       8.1906     -0.00000
     13       9.6905     -0.00000
     14       9.6905     -0.00000
     15      10.4087     -0.00000
     16      10.4087     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6973      2.00000
      2      -4.0120      2.00000
      3       0.3120      2.00000
      4       1.0293      2.00000
      5       3.9780      2.00000
      6       4.0707      2.00000
      7       4.2103      2.00000
      8       4.5608      2.00000
      9       4.7445      2.00000
     10       6.3502      2.00000
     11       8.4376     -0.00000
     12       9.6740     -0.00000
     13      10.3148     -0.00000
     14      10.6805     -0.00000
     15      10.9499     -0.00000
     16      10.9890     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5857      2.00000
      2      -3.9003      2.00000
      3      -0.1181      2.00000
      4       0.5905      2.00000
      5       4.1680      2.00000
      6       4.2525      2.00000
      7       4.3936      2.00000
      8       4.8269      2.00000
      9       4.9753      2.00000
     10       6.4551      2.00006
     11       8.1763     -0.00000
     12       9.8364     -0.00000
     13      10.2481     -0.00000
     14      10.3625     -0.00000
     15      10.5330     -0.00000
     16      10.5765     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2530      2.00000
      2      -3.5673      2.00000
      3      -1.0432      2.00000
      4      -0.3454      2.00000
      5       4.4790      2.00000
      6       4.6959      2.00000
      7       4.9945      2.00000
      8       5.3079      2.00000
      9       5.6459      2.00000
     10       6.7568      2.03843
     11       7.5352     -0.00773
     12       8.7785     -0.00000
     13       9.1518     -0.00000
     14       9.3814     -0.00000
     15       9.7208     -0.00000
     16       9.8632     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7061      2.00000
      2      -3.0196      2.00000
      3      -2.0490      2.00000
      4      -1.3576      2.00000
      5       4.9788      2.00000
      6       5.3192      2.00000
      7       5.7255      2.00000
      8       6.0087      2.00000
      9       6.2604      2.00000
     10       6.9135      2.02320
     11       7.1867      0.29960
     12       7.5433     -0.00662
     13       8.0527     -0.00000
     14       8.1784     -0.00000
     15       8.6974     -0.00000
     16       8.9040     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9608      2.00000
      2      -2.9608      2.00000
      3      -2.2723      2.00000
      4      -2.2723      2.00000
      5       5.5654      2.00000
      6       5.5654      2.00000
      7       6.3077      2.00000
      8       6.3077      2.00000
      9       6.6157      2.00373
     10       6.6157      2.00373
     11       7.0878      1.04966
     12       7.0878      1.04965
     13       7.6887     -0.00021
     14       7.6887     -0.00021
     15       8.1518     -0.00000
     16       8.1518     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5996      2.00000
      2      -3.8776      2.00000
      3      -0.0305      2.00000
      4       0.5613      2.00000
      5       4.1018      2.00000
      6       4.1256      2.00000
      7       4.4066      2.00000
      8       4.7222      2.00000
      9       5.0434      2.00000
     10       6.5232      2.00042
     11       8.3387     -0.00000
     12       9.8991     -0.00000
     13      10.2476     -0.00000
     14      10.2649     -0.00000
     15      10.4097     -0.00000
     16      10.6104     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4890      2.00000
      2      -3.7673      2.00000
      3      -0.3318      2.00000
      4       0.2931      2.00000
      5       3.6808      2.00000
      6       4.1743      2.00000
      7       4.2530      2.00000
      8       5.2062      2.00000
      9       5.9297      2.00000
     10       6.6216      2.00422
     11       8.1263     -0.00000
     12       8.8135     -0.00000
     13       9.1661     -0.00000
     14      10.0836     -0.00000
     15      10.5544     -0.00000
     16      11.2087     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1596      2.00000
      2      -3.4389      2.00000
      3      -1.0928      2.00000
      4      -0.4175      2.00000
      5       3.6834      2.00000
      6       4.0980      2.00000
      7       4.5514      2.00000
      8       6.1800      2.00000
      9       6.7874      2.05246
     10       6.8967      2.04708
     11       7.4745     -0.02153
     12       7.6790     -0.00028
     13       7.8416     -0.00000
     14       9.6137     -0.00000
     15      10.5705     -0.00000
     16      11.3985     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6202      2.00000
      2      -2.9018      2.00000
      3      -2.0157      2.00000
      4      -1.3134      2.00000
      5       4.1323      2.00000
      6       4.5009      2.00000
      7       5.0234      2.00000
      8       5.9504      2.00000
      9       6.3743      2.00000
     10       6.5718      2.00140
     11       7.3285     -0.07007
     12       7.5513     -0.00566
     13       8.3246     -0.00000
     14       8.9580     -0.00000
     15       9.5247     -0.00000
     16      10.4588     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8911      2.00000
      2      -2.8911      2.00000
      3      -2.1773      2.00000
      4      -2.1773      2.00000
      5       4.8915      2.00000
      6       4.8915      2.00000
      7       5.2015      2.00000
      8       5.2015      2.00000
      9       5.9060      2.00000
     10       5.9060      2.00000
     11       8.0028     -0.00000
     12       8.0028     -0.00000
     13       8.5455     -0.00000
     14       8.5455     -0.00000
     15       9.3905     -0.00000
     16       9.3905     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2787      2.00000
      2      -3.5215      2.00000
      3      -0.8950      2.00000
      4      -0.3537      2.00000
      5       4.3879      2.00000
      6       4.5015      2.00000
      7       4.9168      2.00000
      8       5.1604      2.00000
      9       5.6247      2.00000
     10       6.8840      2.05892
     11       7.8100     -0.00001
     12       8.8643     -0.00000
     13       9.0758     -0.00000
     14       9.2520     -0.00000
     15       9.4619     -0.00000
     16       9.5707     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1717      2.00000
      2      -3.4153      2.00000
      3      -0.9870      2.00000
      4      -0.4221      2.00000
      5       3.5181      2.00000
      6       4.1363      2.00000
      7       4.4910      2.00000
      8       6.1396      2.00000
      9       6.7835      2.05067
     10       6.8878      2.05588
     11       7.4215     -0.04257
     12       7.7663     -0.00002
     13       7.8253     -0.00000
     14       9.5068     -0.00000
     15      10.6247     -0.00000
     16      10.9814     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8553      2.00000
      2      -3.1017      2.00000
      3      -1.3320      2.00000
      4      -0.7017      2.00000
      5       2.8994      2.00000
      6       3.4245      2.00000
      7       4.7537      2.00000
      8       5.7242      2.00000
      9       6.1918      2.00000
     10       7.0659      1.23318
     11       7.3473     -0.07038
     12       7.7755     -0.00002
     13       8.7001     -0.00000
     14       9.3823     -0.00000
     15      11.6686     -0.00000
     16      11.9609     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3458      2.00000
      2      -2.5990      2.00000
      3      -1.9539      2.00000
      4      -1.2579      2.00000
      5       2.9358      2.00000
      6       3.3874      2.00000
      7       4.4493      2.00000
      8       4.7836      2.00000
      9       5.4435      2.00000
     10       6.5824      2.00179
     11       7.7736     -0.00002
     12       8.6523     -0.00000
     13       9.3511     -0.00000
     14      10.1064     -0.00000
     15      11.3388     -0.00000
     16      12.0751     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6826      2.00000
      2      -2.6826      2.00000
      3      -1.9508      2.00000
      4      -1.9508      2.00000
      5       3.5071      2.00000
      6       3.5071      2.00000
      7       3.9207      2.00000
      8       3.9207      2.00000
      9       5.9497      2.00000
     10       5.9497      2.00000
     11       8.2896     -0.00000
     12       8.2896     -0.00000
     13      10.3660     -0.00000
     14      10.3660     -0.00000
     15      11.2634     -0.00000
     16      11.2634     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7504      2.00000
      2      -2.9649      2.00000
      3      -1.8785      2.00000
      4      -1.3337      2.00000
      5       4.8398      2.00000
      6       5.1573      2.00000
      7       5.5739      2.00000
      8       5.8500      2.00000
      9       6.2492      2.00000
     10       7.1560      0.50046
     11       7.2549      0.01697
     12       7.5183     -0.01054
     13       7.9484     -0.00000
     14       8.0290     -0.00000
     15       8.3811     -0.00000
     16       8.7683     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6517      2.00000
      2      -2.8677      2.00000
      3      -1.8567      2.00000
      4      -1.3011      2.00000
      5       3.8690      2.00000
      6       4.5660      2.00000
      7       4.9186      2.00000
      8       5.8968      2.00000
      9       6.3970      2.00001
     10       6.7203      2.02398
     11       7.2325      0.08467
     12       7.6425     -0.00073
     13       8.0498     -0.00000
     14       8.8188     -0.00000
     15       9.5898     -0.00000
     16       9.9764     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3651      2.00000
      2      -2.5871      2.00000
      3      -1.8502      2.00000
      4      -1.2568      2.00000
      5       2.7831      2.00000
      6       3.4262      2.00000
      7       4.4148      2.00000
      8       4.7807      2.00000
      9       5.3986      2.00000
     10       6.7463      2.03393
     11       7.8209     -0.00000
     12       8.5469     -0.00000
     13       9.2204     -0.00000
     14       9.9620     -0.00000
     15      11.3691     -0.00000
     16      11.6180     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9262      2.00000
      2      -2.1634      2.00000
      3      -2.0139      2.00000
      4      -1.3524      2.00000
      5       2.2942      2.00000
      6       2.8518      2.00000
      7       3.2654      2.00000
      8       3.7173      2.00000
      9       5.6868      2.00000
     10       6.5276      2.00047
     11       8.1477     -0.00000
     12       8.6404     -0.00000
     13      10.7909     -0.00000
     14      11.5780     -0.00000
     15      11.6625     -0.00000
     16      12.4427     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4211      2.00000
      2      -2.4211      2.00000
      3      -1.6933      2.00000
      4      -1.6933      2.00000
      5       2.4983      2.00000
      6       2.4983      2.00000
      7       2.9890      2.00000
      8       2.9890      2.00000
      9       6.1326      2.00000
     10       6.1326      2.00000
     11       8.4634     -0.00000
     12       8.4634     -0.00000
     13      11.8150     -0.00000
     14      11.8150     -0.00000
     15      12.0451     -0.00000
     16      12.0451     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1761      2.00000
      2      -2.6513      2.00000
      3      -2.4880      2.00000
      4      -1.9284      2.00000
      5       5.3666      2.00000
      6       5.8654      2.00000
      7       5.8865      2.00000
      8       6.4003      2.00001
      9       6.5463      2.00075
     10       6.5926      2.00226
     11       6.6862      2.01413
     12       7.1709      0.39740
     13       7.2495      0.03116
     14       7.4306     -0.03848
     15       7.9830     -0.00000
     16       8.5581     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0907      2.00000
      2      -2.5822      2.00000
      3      -2.4056      2.00000
      4      -1.8631      2.00000
      5       4.4628      2.00000
      6       4.9232      2.00000
      7       5.0331      2.00000
      8       5.4309      2.00000
      9       5.7827      2.00000
     10       6.1764      2.00000
     11       7.6997     -0.00016
     12       8.0274     -0.00000
     13       8.3694     -0.00000
     14       8.7668     -0.00000
     15       8.8453     -0.00000
     16       9.2530     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8531      2.00000
      2      -2.4099      2.00000
      3      -2.1732      2.00000
      4      -1.6990      2.00000
      5       3.1591      2.00000
      6       3.5597      2.00000
      7       3.7656      2.00000
      8       4.1947      2.00000
      9       5.8009      2.00000
     10       6.2449      2.00000
     11       7.9845     -0.00000
     12       8.4853     -0.00000
     13      10.1356     -0.00000
     14      10.4861     -0.00000
     15      10.7137     -0.00000
     16      11.0894     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5331      2.00000
      2      -2.2511      2.00000
      3      -1.8521      2.00000
      4      -1.5489      2.00000
      5       2.2988      2.00000
      6       2.5589      2.00000
      7       2.8960      2.00000
      8       3.1768      2.00000
      9       6.0475      2.00000
     10       6.3181      2.00000
     11       8.2583     -0.00000
     12       8.5682     -0.00000
     13      11.4732     -0.00000
     14      11.7702     -0.00000
     15      11.9383     -0.00000
     16      12.1740     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2793      2.00000
      2      -2.2793      2.00000
      3      -1.5881      2.00000
      4      -1.5881      2.00000
      5       2.0841      2.00000
      6       2.0841      2.00000
      7       2.6838      2.00000
      8       2.6838      2.00000
      9       6.2573      2.00000
     10       6.2573      2.00000
     11       8.4868     -0.00000
     12       8.4868     -0.00000
     13      11.3799     -0.00000
     14      11.3799     -0.00000
     15      12.8197      0.00000
     16      12.8197      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6635      2.00000
      2      -3.0837      2.00000
      3      -2.0050      2.00000
      4      -1.1584      2.00000
      5       5.1245      2.00000
      6       5.2519      2.00000
      7       5.6725      2.00000
      8       5.7300      2.00000
      9       6.0029      2.00000
     10       6.8269      2.06774
     11       7.0304      1.50705
     12       7.3669     -0.06589
     13       7.7382     -0.00005
     14       8.1450     -0.00000
     15       8.6222     -0.00000
     16       9.2850     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5666      2.00000
      2      -2.9842      2.00000
      3      -1.9743      2.00000
      4      -1.1379      2.00000
      5       3.9508      2.00000
      6       4.4427      2.00000
      7       5.1871      2.00000
      8       5.8108      2.00000
      9       6.3872      2.00001
     10       6.5745      2.00149
     11       7.2424      0.05172
     12       7.3115     -0.06412
     13       7.9419     -0.00000
     14       9.2662     -0.00000
     15       9.4071     -0.00000
     16      10.2193     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2864      2.00000
      2      -2.6949      2.00000
      3      -1.9359      2.00000
      4      -1.1376      2.00000
      5       2.8199      2.00000
      6       3.3707      2.00000
      7       4.2677      2.00000
      8       5.0313      2.00000
      9       5.6219      2.00000
     10       6.4727      2.00010
     11       7.4977     -0.01498
     12       8.7231     -0.00000
     13       9.5402     -0.00000
     14       9.7358     -0.00000
     15      11.2118     -0.00000
     16      11.8655     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8625      2.00000
      2      -2.2506      2.00000
      3      -2.0411      2.00000
      4      -1.3150      2.00000
      5       2.2618      2.00000
      6       2.8927      2.00000
      7       3.1343      2.00000
      8       3.9061      2.00000
      9       5.8850      2.00000
     10       6.4290      2.00003
     11       7.8912     -0.00000
     12       8.7353     -0.00000
     13      11.0158     -0.00000
     14      11.2942     -0.00000
     15      11.5170     -0.00000
     16      12.1610     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3901      2.00000
      2      -2.3901      2.00000
      3      -1.7360      2.00000
      4      -1.7360      2.00000
      5       2.4016      2.00000
      6       2.4016      2.00000
      7       3.1228      2.00000
      8       3.1228      2.00000
      9       6.2136      2.00000
     10       6.2136      2.00000
     11       8.3486     -0.00000
     12       8.3486     -0.00000
     13      11.4701     -0.00000
     14      11.4701     -0.00000
     15      12.2765     -0.00000
     16      12.2765     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2174      2.00000
      2      -3.6051      2.00000
      3      -1.0284      2.00000
      4      -0.1684      2.00000
      5       4.5665      2.00000
      6       4.5914      2.00000
      7       5.0105      2.00000
      8       5.0786      2.00000
      9       5.4831      2.00000
     10       6.6311      2.00512
     11       7.4253     -0.04085
     12       8.6821     -0.00000
     13       8.8576     -0.00000
     14       9.4887     -0.00000
     15       9.7570     -0.00000
     16      10.0591     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1113      2.00000
      2      -3.4977      2.00000
      3      -1.0998      2.00000
      4      -0.2656      2.00000
      5       3.5417      2.00000
      6       4.0957      2.00000
      7       4.7035      2.00000
      8       6.2720      2.00000
      9       6.5848      2.00190
     10       6.6844      2.01371
     11       7.1626      0.45373
     12       7.5031     -0.01370
     13       8.0373     -0.00000
     14       9.9364     -0.00000
     15      10.4550     -0.00000
     16      11.2208     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7979      2.00000
      2      -3.1799      2.00000
      3      -1.3876      2.00000
      4      -0.6249      2.00000
      5       2.8445      2.00000
      6       3.4973      2.00000
      7       4.9218      2.00000
      8       5.6104      2.00000
      9       6.3936      2.00001
     10       6.8923      2.05172
     11       7.1337      0.66880
     12       7.8568     -0.00000
     13       8.5188     -0.00000
     14       9.6022     -0.00000
     15      11.6858     -0.00000
     16      11.9018     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2954      2.00000
      2      -2.6676      2.00000
      3      -1.9515      2.00000
      4      -1.2615      2.00000
      5       2.8104      2.00000
      6       3.5598      2.00000
      7       4.2661      2.00000
      8       5.0575      2.00000
      9       5.5850      2.00000
     10       6.5600      2.00106
     11       7.5629     -0.00449
     12       8.6548     -0.00000
     13       9.5960     -0.00000
     14       9.7859     -0.00000
     15      11.5371     -0.00000
     16      11.7002     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6473      2.00000
      2      -2.6473      2.00000
      3      -1.9990      2.00000
      4      -1.9990      2.00000
      5       3.3424      2.00000
      6       3.3424      2.00000
      7       4.1511      2.00000
      8       4.1511      2.00000
      9       6.0426      2.00000
     10       6.0426      2.00000
     11       8.1489     -0.00000
     12       8.1489     -0.00000
     13      10.6371     -0.00000
     14      10.6371     -0.00000
     15      10.8978     -0.00000
     16      10.8978     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5684      2.00000
      2      -3.9201      2.00000
      3      -0.1289      2.00000
      4       0.6999      2.00000
      5       4.1344      2.00000
      6       4.2251      2.00000
      7       4.4677      2.00000
      8       4.6813      2.00000
      9       4.9596      2.00000
     10       6.3884      2.00001
     11       8.0885     -0.00000
     12       9.8657     -0.00000
     13      10.0688     -0.00000
     14      10.4854     -0.00000
     15      10.5560     -0.00000
     16      10.7041     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4581      2.00000
      2      -3.8093      2.00000
      3      -0.3989      2.00000
      4       0.3868      2.00000
      5       3.6257      2.00000
      6       4.2529      2.00000
      7       4.3498      2.00000
      8       5.3450      2.00000
      9       5.7497      2.00000
     10       6.4895      2.00017
     11       7.9329     -0.00000
     12       8.5855     -0.00000
     13       9.4713     -0.00000
     14      10.2871     -0.00000
     15      10.6771     -0.00000
     16      11.0983     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1300      2.00000
      2      -3.4792      2.00000
      3      -1.1116      2.00000
      4      -0.3918      2.00000
      5       3.5426      2.00000
      6       4.2989      2.00000
      7       4.6365      2.00000
      8       6.3845      2.00001
      9       6.6204      2.00412
     10       6.7461      2.03385
     11       7.2237      0.11789
     12       7.5640     -0.00438
     13       8.1269     -0.00000
     14       9.6934     -0.00000
     15      10.8046     -0.00000
     16      11.1025     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5934      2.00000
      2      -2.9383      2.00000
      3      -2.0071      2.00000
      4      -1.3254      2.00000
      5       3.9458      2.00000
      6       4.7693      2.00000
      7       5.0755      2.00000
      8       5.8226      2.00000
      9       6.5285      2.00048
     10       6.6266      2.00467
     11       7.3878     -0.05790
     12       7.5462     -0.00626
     13       8.0880     -0.00000
     14       8.9398     -0.00000
     15       9.8038     -0.00000
     16      10.0949     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8700      2.00000
      2      -2.8700      2.00000
      3      -2.2061      2.00000
      4      -2.2061      2.00000
      5       4.6884      2.00000
      6       4.6884      2.00000
      7       5.4823      2.00000
      8       5.4823      2.00000
      9       5.9589      2.00000
     10       5.9589      2.00000
     11       7.9411     -0.00000
     12       7.9411     -0.00000
     13       8.7940     -0.00000
     14       8.7940     -0.00000
     15       9.0345     -0.00000
     16       9.0345     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.621 -67.051   0.013  -0.001  -0.000   0.020  -0.001  -0.000
-67.051 115.892  -0.021   0.001   0.000  -0.034   0.002   0.000
  0.013  -0.021   9.159  -0.000  -0.000  14.586  -0.000  -0.000
 -0.001   0.001  -0.000   9.159   0.000  -0.000  14.586   0.000
 -0.000   0.000  -0.000   0.000   9.159  -0.000   0.000  14.586
  0.020  -0.034  14.586  -0.000  -0.000  23.236  -0.000  -0.000
 -0.001   0.002  -0.000  14.586   0.000  -0.000  23.237   0.000
 -0.000   0.000  -0.000   0.000  14.586  -0.000   0.000  23.237
 -0.000   0.000  -0.000  -0.000   0.002  -0.000  -0.000   0.003
 -0.000   0.000   0.000   0.002  -0.000   0.000   0.003  -0.000
  0.000  -0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.007  -0.042   0.008   0.000   0.007  -0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000
  0.007   0.006   0.019  -0.001   0.000  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.042   0.019   2.622   0.014   0.000  -0.660  -0.008   0.000   0.000  -0.003  -0.007   0.000  -0.003
  0.008  -0.001   0.014   2.580   0.000  -0.008  -0.650   0.000   0.000   0.030   0.007   0.000  -0.003
  0.000   0.000   0.000   0.000   2.640   0.000   0.000  -0.674   0.040  -0.000   0.000  -0.009   0.000
  0.007  -0.005  -0.660  -0.008   0.000   0.197   0.003   0.000   0.000   0.001   0.002   0.000   0.001
 -0.002   0.000  -0.008  -0.650   0.000   0.003   0.194   0.000   0.000  -0.008  -0.002   0.000   0.001
  0.000   0.000   0.000   0.000  -0.674   0.000   0.000   0.203  -0.011   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.040   0.000   0.000  -0.011   0.022   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.003   0.030  -0.000   0.001  -0.008  -0.000   0.000   0.006   0.003   0.000  -0.000
 -0.002   0.000  -0.007   0.007   0.000   0.002  -0.002   0.000   0.000   0.003   0.023   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.003  -0.003   0.000   0.001   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.97092    -7.97092    -7.97092
  Ewald    -217.02131  -221.00511  -220.11028     0.00000     2.93373     0.00000
  Hartree     7.36111     6.42538     7.04569    -0.00000     0.54099    -0.00000
  E(xc)     -80.06678   -80.07103   -80.08011     0.00000     0.03236     0.00000
  Local     -98.38355   -93.69656   -95.99634     0.00000    -3.08962    -0.00000
  n-local   330.63340   330.47155   330.70378    -0.08012    -0.12055    -1.45860
  augment   -68.31337   -68.36940   -68.45691     0.00000     0.12151     0.00000
  Kinetic   133.82651   134.38418   135.21863     1.05442    -0.74074     0.07718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06510     0.16808     0.35354     0.00000    -0.32231     0.00000
  in kB       0.87179     2.25101     4.73464     0.00000    -4.31645     0.00000
  external pressure =        2.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.63
      direct lattice vectors                 reciprocal lattice vectors
     4.435182616  0.000000000  0.000000000     0.225469859  0.000000000  0.000000000
     0.000000000  4.345471409 -0.357440729     0.000000000  0.227855953 -0.027580710
     0.000000000  0.743961501  6.146181704     0.000000000  0.013251316  0.161098643

  length of vectors
     4.435182616  4.360147433  6.191044197     0.225469859  0.229519130  0.161642724


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.326E-13 0.360E+01 0.194E+01   0.112E-14 -.536E+01 -.177E+01   0.000E+00 0.171E+01 -.274E+00   -.487E-15 -.135E-03 -.695E-03
   -.179E-13 -.183E+01 0.334E+01   0.442E-16 0.235E+01 -.387E+01   0.694E-17 -.378E+00 0.501E+00   0.933E-15 0.264E-03 -.101E-02
   -.341E-13 0.183E+01 -.334E+01   -.150E-14 -.235E+01 0.387E+01   -.694E-17 0.378E+00 -.501E+00   -.613E-15 -.264E-03 0.101E-02
   -.172E-13 -.360E+01 -.194E+01   0.507E-15 0.536E+01 0.177E+01   0.000E+00 -.171E+01 0.274E+00   0.911E-15 0.135E-03 0.695E-03
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.178E-05 0.155E-04   0.164E-15 0.888E-15 -.444E-15   0.000E+00 0.222E-15 -.111E-15   0.744E-15 -.130E-09 -.294E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32639      3.71519      4.42012         0.000000     -0.047368     -0.100417
      1.10880      1.43171      4.50729         0.000000      0.137212     -0.033867
      3.32639      3.65772      1.28145         0.000000     -0.137212      0.033867
      1.10880      1.37424      1.36862         0.000000      0.047368      0.100417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.33146877 eV

  energy  without entropy=      -16.33348635  energy(sigma->0) =      -16.33214130
 
 d Force = 0.5946645E-02[ 0.305E-02, 0.884E-02]  d Energy = 0.7516051E-02-0.157E-02
 d Force = 0.3482452E+00[ 0.251E+00, 0.445E+00]  d Ewald  =-0.6433100E-01 0.413E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.8790: real time    4.9607


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0103
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9163: real time    0.9177
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9314: real time    0.9401

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.4238031E-04  (-0.3153926E-02)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1866632 magnetization 

 Broyden mixing:
  rms(total) = 0.45576E-02    rms(broyden)= 0.45571E-02
  rms(prec ) = 0.76496E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96829425
  Ewald energy   TEWEN  =      -658.11085061
  -Hartree energ DENC   =       -20.80583418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49651928
  PAW double counting   =      1140.44317298     -924.82091494
  entropy T*S    EENTRO =         0.00179558
  eigenvalues    EBANDS =        38.62315035
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33151080 eV

  energy without entropy =      -16.33330638  energy(sigma->0) =      -16.33210933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9774: real time    0.9828
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    1.0068

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.1272955E-03  (-0.1457079E-03)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1869851 magnetization 

 Broyden mixing:
  rms(total) = 0.28182E-02    rms(broyden)= 0.28181E-02
  rms(prec ) = 0.49818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4690
  1.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96829425
  Ewald energy   TEWEN  =      -658.11085061
  -Hartree energ DENC   =       -20.80620004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49718233
  PAW double counting   =      1139.95880052     -924.33594784
  entropy T*S    EENTRO =         0.00179218
  eigenvalues    EBANDS =        38.62346073
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33163809 eV

  energy without entropy =      -16.33343027  energy(sigma->0) =      -16.33223549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0206: real time    0.0210
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9212: real time    0.9221
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9533: real time    0.9547

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.1020809E-04  (-0.3186779E-05)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1869170 magnetization 

 Broyden mixing:
  rms(total) = 0.10560E-02    rms(broyden)= 0.10559E-02
  rms(prec ) = 0.17466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7301
  1.0442  2.4161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96829425
  Ewald energy   TEWEN  =      -658.11085061
  -Hartree energ DENC   =       -20.80681303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49822367
  PAW double counting   =      1139.23339598     -923.61016029
  entropy T*S    EENTRO =         0.00179242
  eigenvalues    EBANDS =        38.62474201
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33162789 eV

  energy without entropy =      -16.33342031  energy(sigma->0) =      -16.33222536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0154
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6572: real time    0.6579
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6709: real time    0.6850

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.4252292E-06  (-0.5831539E-06)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1868808 magnetization 

 Broyden mixing:
  rms(total) = 0.24419E-03    rms(broyden)= 0.24419E-03
  rms(prec ) = 0.39816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7409
  2.6262  1.0411  1.5555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96829425
  Ewald energy   TEWEN  =      -658.11085061
  -Hartree energ DENC   =       -20.80706902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49876704
  PAW double counting   =      1138.88502480     -923.26155108
  entropy T*S    EENTRO =         0.00179335
  eigenvalues    EBANDS =        38.62530283
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33162746 eV

  energy without entropy =      -16.33342081  energy(sigma->0) =      -16.33222524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6050: real time    0.6061
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6097: real time    0.6205

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4464277E-07  (-0.1121065E-06)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1868808 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96829425
  Ewald energy   TEWEN  =      -658.11085061
  -Hartree energ DENC   =       -20.80697811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49884318
  PAW double counting   =      1138.88846559     -923.26492449
  entropy T*S    EENTRO =         0.00179369
  eigenvalues    EBANDS =        38.62522030
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33162751 eV

  energy without entropy =      -16.33342119  energy(sigma->0) =      -16.33222540


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8217       2 -85.8566       3 -85.8566       4 -85.8217
 
 
 
 E-fermi :   7.0871     XC(G=0):  -9.6144     alpha+bet :-11.9655


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2649      2.00000
      2      -2.8215      2.00000
      3      -0.2905      2.00000
      4       1.5153      2.00000
      5       2.4440      2.00000
      6       3.4378      2.00000
      7       3.8763      2.00000
      8       5.3473      2.00000
      9       5.3934      2.00000
     10       5.7641      2.00000
     11       9.2492     -0.00000
     12      10.3684     -0.00000
     13      10.4416     -0.00000
     14      10.5345     -0.00000
     15      11.2527     -0.00000
     16      11.9431     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1539      2.00000
      2      -2.7096      2.00000
      3      -0.7155      2.00000
      4       1.5751      2.00000
      5       2.0066      2.00000
      6       3.7632      2.00000
      7       3.9475      2.00000
      8       5.2473      2.00000
      9       5.7880      2.00000
     10       5.8673      2.00000
     11       9.3941     -0.00000
     12       9.7749     -0.00000
     13       9.9754     -0.00000
     14      10.5498     -0.00000
     15      11.2300     -0.00000
     16      11.5042     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8228      2.00000
      2      -2.3753      2.00000
      3      -1.6325      2.00000
      4       0.8998      2.00000
      5       1.9946      2.00000
      6       4.3052      2.00000
      7       4.4466      2.00000
      8       4.7027      2.00000
      9       6.1817      2.00000
     10       6.7309      2.03033
     11       8.2851     -0.00000
     12       8.5562     -0.00000
     13      10.2791     -0.00000
     14      10.8165     -0.00000
     15      10.8411     -0.00000
     16      10.9737     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2789      2.00000
      2      -2.6316      2.00000
      3      -1.8240      2.00000
      4      -0.1374      2.00000
      5       2.4888      2.00000
      6       3.9316      2.00000
      7       4.9449      2.00000
      8       5.2509      2.00000
      9       6.8337      2.07040
     10       7.0702      1.14222
     11       7.2956     -0.05800
     12       7.6651     -0.00034
     13       9.0670     -0.00000
     14       9.7520     -0.00000
     15      11.2904     -0.00000
     16      12.0588     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5376      2.00000
      2      -3.5376      2.00000
      3      -1.0688      2.00000
      4      -1.0688      2.00000
      5       3.1570      2.00000
      6       3.1570      2.00000
      7       5.7616      2.00000
      8       5.7616      2.00000
      9       6.3200      2.00000
     10       6.3200      2.00000
     11       7.7749     -0.00001
     12       7.7749     -0.00001
     13       8.7622     -0.00000
     14       8.7622     -0.00000
     15      11.7954     -0.00000
     16      11.7954     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1513      2.00000
      2      -2.7080      2.00000
      3      -0.6732      2.00000
      4       1.5901      2.00000
      5       2.0427      2.00000
      6       3.5780      2.00000
      7       4.0312      2.00000
      8       5.3049      2.00000
      9       5.5373      2.00000
     10       5.9874      2.00000
     11       9.4129     -0.00000
     12       9.6290     -0.00000
     13      10.0910     -0.00000
     14      10.5456     -0.00000
     15      11.1754     -0.00000
     16      11.7470     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0415      2.00000
      2      -2.5969      2.00000
      3      -0.9578      2.00000
      4       1.5331      2.00000
      5       1.8804      2.00000
      6       3.1993      2.00000
      7       4.7886      2.00000
      8       4.9771      2.00000
      9       5.2850      2.00000
     10       6.8277      2.06945
     11       8.1315     -0.00000
     12      10.1148     -0.00000
     13      10.2692     -0.00000
     14      10.6066     -0.00000
     15      10.7423     -0.00000
     16      10.9004     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7145      2.00000
      2      -2.2658      2.00000
      3      -1.6906      2.00000
      4       0.8417      2.00000
      5       2.0929      2.00000
      6       3.1441      2.00000
      7       4.6061      2.00000
      8       5.1723      2.00000
      9       5.8208      2.00000
     10       6.7114      2.02319
     11       7.9313     -0.00000
     12       8.9207     -0.00000
     13      10.1486     -0.00000
     14      10.6426     -0.00000
     15      10.9290     -0.00000
     16      11.3119     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1795      2.00000
      2      -2.5940      2.00000
      3      -1.7222      2.00000
      4      -0.0947      2.00000
      5       2.5743      2.00000
      6       3.5542      2.00000
      7       3.9394      2.00000
      8       5.3585      2.00000
      9       5.6360      2.00000
     10       6.9279      1.97804
     11       7.5272     -0.00794
     12       9.1028     -0.00000
     13       9.1616     -0.00000
     14      10.7830     -0.00000
     15      11.2614     -0.00000
     16      11.3634     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4576      2.00000
      2      -3.4576      2.00000
      3      -0.9844      2.00000
      4      -0.9844      2.00000
      5       3.2147      2.00000
      6       3.2147      2.00000
      7       4.3214      2.00000
      8       4.3214      2.00000
      9       6.4472      2.00006
     10       6.4472      2.00006
     11       7.9996     -0.00000
     12       7.9996     -0.00000
     13      10.1958     -0.00000
     14      10.1958     -0.00000
     15      11.2921     -0.00000
     16      11.2921     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8142      2.00000
      2      -2.3712      2.00000
      3      -1.5431      2.00000
      4       0.9938      2.00000
      5       2.0049      2.00000
      6       3.9944      2.00000
      7       4.4946      2.00000
      8       4.7823      2.00000
      9       5.9631      2.00000
     10       6.7049      2.02108
     11       8.2315     -0.00000
     12       8.3598     -0.00000
     13      10.2393     -0.00000
     14      10.5714     -0.00000
     15      10.8144     -0.00000
     16      11.2624     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7084      2.00000
      2      -2.2633      2.00000
      3      -1.6264      2.00000
      4       0.9083      2.00000
      5       2.1001      2.00000
      6       3.0462      2.00000
      7       4.6527      2.00000
      8       5.0798      2.00000
      9       5.7396      2.00000
     10       6.6401      2.00697
     11       7.8738     -0.00000
     12       8.8448     -0.00000
     13       9.9851     -0.00000
     14      10.5107     -0.00000
     15      10.9210     -0.00000
     16      11.5305     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3956      2.00000
      2      -1.9531      2.00000
      3      -1.9352      2.00000
      4       0.5789      2.00000
      5       2.3783      2.00000
      6       2.4137      2.00000
      7       4.2342      2.00000
      8       4.5615      2.00000
      9       5.1160      2.00000
     10       7.2368      0.04859
     11       7.3658     -0.06400
     12       9.4672     -0.00000
     13       9.9340     -0.00000
     14      11.0301     -0.00000
     15      11.1995     -0.00000
     16      12.3574     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8931      2.00000
      2      -2.5353      2.00000
      3      -1.4283      2.00000
      4      -0.0271      2.00000
      5       2.3941      2.00000
      6       2.8184      2.00000
      7       3.8513      2.00000
      8       3.9224      2.00000
      9       4.4721      2.00000
     10       6.0347      2.00000
     11       8.7063     -0.00000
     12       9.8317     -0.00000
     13      10.6728     -0.00000
     14      10.9245     -0.00000
     15      11.0311     -0.00000
     16      12.0910     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2422      2.00000
      2      -3.2422      2.00000
      3      -0.7574      2.00000
      4      -0.7574      2.00000
      5       2.9260      2.00000
      6       2.9260      2.00000
      7       3.3665      2.00000
      8       3.3665      2.00000
      9       5.0504      2.00000
     10       5.0504      2.00000
     11       9.9206     -0.00000
     12       9.9206     -0.00000
     13      10.1912     -0.00000
     14      10.1912     -0.00000
     15      12.0769     -0.00000
     16      12.0769     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2702      2.00000
      2      -2.5232      2.00000
      3      -1.8238      2.00000
      4      -0.0196      2.00000
      5       2.5065      2.00000
      6       4.0249      2.00000
      7       4.6683      2.00000
      8       5.1832      2.00000
      9       6.6332      2.00609
     10       6.9051      2.02611
     11       7.1396      0.57186
     12       7.5479     -0.00532
     13       8.9265     -0.00000
     14       9.5257     -0.00000
     15      11.1641     -0.00000
     16      11.5400     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1733      2.00000
      2      -2.4974      2.00000
      3      -1.7242      2.00000
      4       0.0109      2.00000
      5       2.5881      2.00000
      6       3.4031      2.00000
      7       4.0210      2.00000
      8       5.2862      2.00000
      9       5.5072      2.00000
     10       6.7110      2.02308
     11       7.4831     -0.01703
     12       8.8578     -0.00000
     13       8.9714     -0.00000
     14      10.5577     -0.00000
     15      11.1439     -0.00000
     16      11.2603     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8927      2.00000
      2      -2.4762      2.00000
      3      -1.4344      2.00000
      4       0.0389      2.00000
      5       2.3190      2.00000
      6       2.8210      2.00000
      7       3.8309      2.00000
      8       3.9528      2.00000
      9       4.4012      2.00000
     10       6.0159      2.00000
     11       8.5502     -0.00000
     12       9.7488     -0.00000
     13      10.5900     -0.00000
     14      10.7127     -0.00000
     15      10.9497     -0.00000
     16      12.0722     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4661      2.00000
      2      -2.6102      2.00000
      3      -0.9905      2.00000
      4      -0.0999      2.00000
      5       1.8145      2.00000
      6       2.6918      2.00000
      7       3.1627      2.00000
      8       3.6665      2.00000
      9       3.9874      2.00000
     10       4.8268      2.00000
     11       9.3068     -0.00000
     12       9.9430     -0.00000
     13      10.2825     -0.00000
     14      11.9461     -0.00000
     15      12.2076     -0.00000
     16      12.4666     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9834      2.00000
      2      -2.9834      2.00000
      3      -0.4865      2.00000
      4      -0.4865      2.00000
      5       1.9663      2.00000
      6       1.9663      2.00000
      7       3.5060      2.00000
      8       3.5060      2.00000
      9       4.0587      2.00000
     10       4.0587      2.00000
     11       9.3947     -0.00000
     12       9.3947     -0.00000
     13      11.6058     -0.00000
     14      11.6058     -0.00000
     15      12.5337     -0.00000
     16      12.5337     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7190      2.00000
      2      -3.2333      2.00000
      3      -1.2884      2.00000
      4      -0.7284      2.00000
      5       3.0309      2.00000
      6       3.4022      2.00000
      7       5.3560      2.00000
      8       5.9665      2.00000
      9       5.9692      2.00000
     10       6.1625      2.00000
     11       7.3237     -0.07034
     12       8.0349     -0.00000
     13       8.4337     -0.00000
     14       8.5323     -0.00000
     15      11.3644     -0.00000
     16      11.8222     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6353      2.00000
      2      -3.1679      2.00000
      3      -1.2001      2.00000
      4      -0.6581      2.00000
      5       3.0895      2.00000
      6       3.4457      2.00000
      7       3.9845      2.00000
      8       4.4101      2.00000
      9       6.1117      2.00000
     10       6.5955      2.00279
     11       7.5714     -0.00326
     12       7.9151     -0.00000
     13       9.8393     -0.00000
     14      10.0920     -0.00000
     15      10.9614     -0.00000
     16      11.2926     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4037      2.00000
      2      -3.0022      2.00000
      3      -0.9548      2.00000
      4      -0.4804      2.00000
      5       2.6742      2.00000
      6       3.0322      2.00000
      7       3.2533      2.00000
      8       3.5499      2.00000
      9       4.7836      2.00000
     10       5.1894      2.00000
     11       9.5480     -0.00000
     12       9.8343     -0.00000
     13       9.9594     -0.00000
     14      10.2353     -0.00000
     15      11.7879     -0.00000
     16      11.9823     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0949      2.00000
      2      -2.8424      2.00000
      3      -0.6250      2.00000
      4      -0.3174      2.00000
      5       1.8274      2.00000
      6       2.0613      2.00000
      7       3.4023      2.00000
      8       3.6233      2.00000
      9       3.9265      2.00000
     10       4.1538      2.00000
     11       9.2911     -0.00000
     12       9.4515     -0.00000
     13      11.3983     -0.00000
     14      11.5587     -0.00000
     15      12.4156     -0.00000
     16      12.6618      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8573      2.00000
      2      -2.8573      2.00000
      3      -0.3582      2.00000
      4      -0.3582      2.00000
      5       1.6174      2.00000
      6       1.6174      2.00000
      7       3.4697      2.00000
      8       3.4697      2.00000
      9       3.7781      2.00000
     10       3.7781      2.00000
     11       9.1032     -0.00000
     12       9.1032     -0.00000
     13      12.3519     -0.00000
     14      12.3519     -0.00000
     15      12.5926      0.00000
     16      12.5926      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1199      2.00000
      2      -3.2399      2.00000
      3      -0.1421      2.00000
      4       1.8281      2.00000
      5       2.3787      2.00000
      6       3.5738      2.00000
      7       3.8964      2.00000
      8       5.1243      2.00000
      9       5.2865      2.00000
     10       6.5331      2.00064
     11       8.8188     -0.00000
     12       9.3479     -0.00000
     13      10.5734     -0.00000
     14      10.5884     -0.00000
     15      11.0544     -0.00000
     16      11.9003     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0089      2.00000
      2      -3.1283      2.00000
      3      -0.5681      2.00000
      4       1.4027      2.00000
      5       2.4417      2.00000
      6       3.8913      2.00000
      7       4.0210      2.00000
      8       5.3551      2.00000
      9       5.5596      2.00000
     10       6.3435      2.00000
     11       8.9101     -0.00000
     12       9.5161     -0.00000
     13       9.9284     -0.00000
     14      10.0939     -0.00000
     15      11.0453     -0.00000
     16      11.4650     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6778      2.00000
      2      -2.7953      2.00000
      3      -1.4862      2.00000
      4       0.4504      2.00000
      5       2.7372      2.00000
      6       4.3710      2.00000
      7       4.5987      2.00000
      8       5.4369      2.00000
      9       5.9378      2.00000
     10       6.5010      2.00027
     11       8.4092     -0.00000
     12       8.6523     -0.00000
     13       9.2905     -0.00000
     14       9.9942     -0.00000
     15      10.5292     -0.00000
     16      11.0123     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1338      2.00000
      2      -2.4861      2.00000
      3      -2.2468      2.00000
      4      -0.5756      2.00000
      5       3.2406      2.00000
      6       4.6198      2.00000
      7       5.1364      2.00000
      8       5.3950      2.00000
      9       6.5787      2.00192
     10       7.1579      0.44066
     11       7.2562     -0.00169
     12       7.5296     -0.00759
     13       8.7250     -0.00000
     14       9.3991     -0.00000
     15       9.8066     -0.00000
     16      11.1158     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3923      2.00000
      2      -3.3923      2.00000
      3      -1.4972      2.00000
      4      -1.4972      2.00000
      5       3.9066      2.00000
      6       3.9066      2.00000
      7       5.8967      2.00000
      8       5.8967      2.00000
      9       6.4537      2.00007
     10       6.4537      2.00007
     11       7.4837     -0.01687
     12       7.4837     -0.01687
     13       8.3974     -0.00000
     14       8.3974     -0.00000
     15      10.4331     -0.00000
     16      10.4331     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0146      2.00000
      2      -3.1062      2.00000
      3      -0.5005      2.00000
      4       1.3781      2.00000
      5       2.4116      2.00000
      6       3.7051      2.00000
      7       4.0740      2.00000
      8       5.2837      2.00000
      9       5.6539      2.00000
     10       6.3908      2.00001
     11       8.9553     -0.00000
     12       9.5925     -0.00000
     13       9.8115     -0.00000
     14      10.2009     -0.00000
     15      11.0143     -0.00000
     16      11.1654     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9046      2.00000
      2      -2.9959      2.00000
      3      -0.7936      2.00000
      4       1.1045      2.00000
      5       2.5056      2.00000
      6       3.3056      2.00000
      7       4.7571      2.00000
      8       4.8802      2.00000
      9       6.0621      2.00000
     10       6.6863      2.01579
     11       8.2990     -0.00000
     12       9.1224     -0.00000
     13       9.8269     -0.00000
     14      10.2124     -0.00000
     15      10.8346     -0.00000
     16      11.2542     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5772      2.00000
      2      -2.6672      2.00000
      3      -1.5394      2.00000
      4       0.3801      2.00000
      5       2.8001      2.00000
      6       3.2895      2.00000
      7       4.6880      2.00000
      8       5.5316      2.00000
      9       5.9360      2.00000
     10       6.9004      2.03358
     11       7.7367     -0.00004
     12       8.4578     -0.00000
     13       9.4474     -0.00000
     14      10.2339     -0.00000
     15      11.0670     -0.00000
     16      11.4623     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0414      2.00000
      2      -2.4508      2.00000
      3      -2.1286      2.00000
      4      -0.5290      2.00000
      5       3.2874      2.00000
      6       3.7191      2.00000
      7       4.6368      2.00000
      8       5.3214      2.00000
      9       5.5587      2.00000
     10       6.9303      1.97174
     11       7.1575      0.44282
     12       8.9566     -0.00000
     13       9.1611     -0.00000
     14       9.9181     -0.00000
     15      10.9498     -0.00000
     16      11.1275     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3177      2.00000
      2      -3.3177      2.00000
      3      -1.4008      2.00000
      4      -1.4008      2.00000
      5       3.9156      2.00000
      6       3.9156      2.00000
      7       4.5374      2.00000
      8       4.5374      2.00000
      9       6.0315      2.00000
     10       6.0315      2.00000
     11       8.0619     -0.00000
     12       8.0619     -0.00000
     13      10.0057     -0.00000
     14      10.0057     -0.00000
     15      10.5044     -0.00000
     16      10.5044     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6854      2.00000
      2      -2.7496      2.00000
      3      -1.3626      2.00000
      4       0.4524      2.00000
      5       2.6773      2.00000
      6       4.1129      2.00000
      7       4.5465      2.00000
      8       5.7238      2.00000
      9       5.7273      2.00000
     10       6.4733      2.00013
     11       8.4172     -0.00000
     12       8.4958     -0.00000
     13       9.4218     -0.00000
     14       9.8562     -0.00000
     15      10.1701     -0.00000
     16      11.2962     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5793      2.00000
      2      -2.6431      2.00000
      3      -1.4513      2.00000
      4       0.3824      2.00000
      5       2.7734      2.00000
      6       3.1463      2.00000
      7       4.7495      2.00000
      8       5.5444      2.00000
      9       5.9269      2.00000
     10       6.8244      2.06877
     11       7.6466     -0.00055
     12       8.3829     -0.00000
     13       9.4849     -0.00000
     14      10.1984     -0.00000
     15      10.8610     -0.00000
     16      11.5379     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2656      2.00000
      2      -2.3281      2.00000
      3      -1.7843      2.00000
      4       0.0966      2.00000
      5       2.5185      2.00000
      6       3.0620      2.00000
      7       4.0382      2.00000
      8       5.2503      2.00000
      9       5.3655      2.00000
     10       6.8505      2.07034
     11       7.4031     -0.04797
     12       9.2632     -0.00000
     13       9.7590     -0.00000
     14      10.4487     -0.00000
     15      11.3020     -0.00000
     16      11.9328     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7611      2.00000
      2      -2.3902      2.00000
      3      -1.8223      2.00000
      4      -0.4676      2.00000
      5       2.5328      2.00000
      6       3.4874      2.00000
      7       3.9913      2.00000
      8       4.0729      2.00000
      9       4.8236      2.00000
     10       5.6220      2.00000
     11       8.7716     -0.00000
     12      10.1212     -0.00000
     13      10.3734     -0.00000
     14      10.6780     -0.00000
     15      11.0137     -0.00000
     16      11.6632     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1060      2.00000
      2      -3.1060      2.00000
      3      -1.1687      2.00000
      4      -1.1687      2.00000
      5       3.0805      2.00000
      6       3.0805      2.00000
      7       4.0420      2.00000
      8       4.0420      2.00000
      9       4.7279      2.00000
     10       4.7279      2.00000
     11       9.9637     -0.00000
     12       9.9637     -0.00000
     13      10.4448     -0.00000
     14      10.4448     -0.00000
     15      11.4380     -0.00000
     16      11.4380     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1482      2.00000
      2      -2.3446      2.00000
      3      -2.1861      2.00000
      4      -0.5437      2.00000
      5       3.1533      2.00000
      6       4.7789      2.00000
      7       4.8401      2.00000
      8       5.3905      2.00000
      9       6.4179      2.00002
     10       7.0722      1.12581
     11       7.2270      0.08059
     12       7.3226     -0.07019
     13       8.5521     -0.00000
     14       8.9756     -0.00000
     15      10.0297     -0.00000
     16      10.9214     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0508      2.00000
      2      -2.3202      2.00000
      3      -2.0898      2.00000
      4      -0.5095      2.00000
      5       3.2303      2.00000
      6       3.5014      2.00000
      7       4.9315      2.00000
      8       5.2275      2.00000
      9       5.4918      2.00000
     10       6.8146      2.06609
     11       7.0704      1.14083
     12       8.6649     -0.00000
     13       9.0336     -0.00000
     14      10.0139     -0.00000
     15      10.5889     -0.00000
     16      10.8306     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7684      2.00000
      2      -2.3071      2.00000
      3      -1.8080      2.00000
      4      -0.4628      2.00000
      5       2.4121      2.00000
      6       3.4613      2.00000
      7       4.0089      2.00000
      8       4.0849      2.00000
      9       4.8981      2.00000
     10       5.6183      2.00000
     11       8.6387     -0.00000
     12      10.0534     -0.00000
     13      10.2056     -0.00000
     14      10.5510     -0.00000
     15      10.9322     -0.00000
     16      11.4785     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3374      2.00000
      2      -2.4571      2.00000
      3      -1.3796      2.00000
      4      -0.5593      2.00000
      5       1.9183      2.00000
      6       2.8389      2.00000
      7       3.4746      2.00000
      8       3.8129      2.00000
      9       4.4945      2.00000
     10       4.7195      2.00000
     11       9.8096     -0.00000
     12      10.2097     -0.00000
     13      10.3537     -0.00000
     14      11.2718     -0.00000
     15      11.4277     -0.00000
     16      12.0872     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8458      2.00000
      2      -2.8458      2.00000
      3      -0.9039      2.00000
      4      -0.9039      2.00000
      5       2.0985      2.00000
      6       2.0985      2.00000
      7       3.5905      2.00000
      8       3.5905      2.00000
      9       4.3874      2.00000
     10       4.3874      2.00000
     11       9.9249     -0.00000
     12       9.9249     -0.00000
     13      11.2237     -0.00000
     14      11.2237     -0.00000
     15      11.7293     -0.00000
     16      11.7293     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5760      2.00000
      2      -3.0859      2.00000
      3      -1.7126      2.00000
      4      -1.1570      2.00000
      5       3.7308      2.00000
      6       4.1966      2.00000
      7       5.4898      2.00000
      8       6.1052      2.00000
      9       6.1121      2.00000
     10       6.3105      2.00000
     11       7.0461      1.33876
     12       7.7453     -0.00003
     13       7.9554     -0.00000
     14       8.1837     -0.00000
     15      10.1574     -0.00000
     16      10.8106     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4923      2.00000
      2      -3.0205      2.00000
      3      -1.6259      2.00000
      4      -1.0892      2.00000
      5       3.7555      2.00000
      6       4.1255      2.00000
      7       4.2330      2.00000
      8       4.5968      2.00000
      9       5.7960      2.00000
     10       6.2782      2.00000
     11       7.7037     -0.00012
     12       8.0487     -0.00000
     13       9.3957     -0.00000
     14       9.7666     -0.00000
     15      10.2306     -0.00000
     16      10.8164     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2602      2.00000
      2      -2.8548      2.00000
      3      -1.3848      2.00000
      4      -0.9181      2.00000
      5       2.7822      2.00000
      6       3.1522      2.00000
      7       3.9322      2.00000
      8       4.3513      2.00000
      9       4.5466      2.00000
     10       4.8934      2.00000
     11       9.6549     -0.00000
     12       9.8883     -0.00000
     13      10.0988     -0.00000
     14      10.5144     -0.00000
     15      11.0605     -0.00000
     16      11.4397     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9505      2.00000
      2      -2.6953      2.00000
      3      -1.0590      2.00000
      4      -0.7597      2.00000
      5       1.9319      2.00000
      6       2.1682      2.00000
      7       3.5039      2.00000
      8       3.7946      2.00000
      9       4.3211      2.00000
     10       4.4783      2.00000
     11       9.7071     -0.00000
     12       9.9265     -0.00000
     13      11.0106     -0.00000
     14      11.2384     -0.00000
     15      11.5892     -0.00000
     16      11.7989     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7114      2.00000
      2      -2.7114      2.00000
      3      -0.7956      2.00000
      4      -0.7956      2.00000
      5       1.7136      2.00000
      6       1.7136      2.00000
      7       3.3051      2.00000
      8       3.3051      2.00000
      9       4.4518      2.00000
     10       4.4518      2.00000
     11       9.5929     -0.00000
     12       9.5929     -0.00000
     13      11.1984     -0.00000
     14      11.1984     -0.00000
     15      12.4967     -0.00000
     16      12.4967     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1022      2.00000
      2      -2.4253      2.00000
      3      -2.2842      2.00000
      4      -0.3738      2.00000
      5       3.3583      2.00000
      6       4.5938      2.00000
      7       4.8306      2.00000
      8       5.3723      2.00000
      9       6.3168      2.00000
     10       6.9929      1.70727
     11       7.1175      0.74586
     12       7.2450      0.02544
     13       8.7193     -0.00000
     14       9.1423     -0.00000
     15       9.6930     -0.00000
     16      11.3844     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0057      2.00000
      2      -2.3903      2.00000
      3      -2.1915      2.00000
      4      -0.3511      2.00000
      5       3.4312      2.00000
      6       3.5428      2.00000
      7       4.5961      2.00000
      8       5.2081      2.00000
      9       5.4162      2.00000
     10       6.8784      2.05817
     11       7.2389      0.04247
     12       8.5181     -0.00000
     13       8.9745     -0.00000
     14       9.6448     -0.00000
     15      10.7680     -0.00000
     16      11.1594     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7267      2.00000
      2      -2.3543      2.00000
      3      -1.9081      2.00000
      4      -0.3469      2.00000
      5       2.4354      2.00000
      6       3.5942      2.00000
      7       3.9868      2.00000
      8       4.0038      2.00000
      9       4.7567      2.00000
     10       5.7714      2.00000
     11       8.7087     -0.00000
     12       9.7801     -0.00000
     13      10.1986     -0.00000
     14      10.4537     -0.00000
     15      10.8303     -0.00000
     16      11.6258     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3038      2.00000
      2      -2.4714      2.00000
      3      -1.4631      2.00000
      4      -0.5232      2.00000
      5       1.9024      2.00000
      6       2.7657      2.00000
      7       3.5120      2.00000
      8       4.0360      2.00000
      9       4.5713      2.00000
     10       4.6429      2.00000
     11       9.7281     -0.00000
     12       9.9901     -0.00000
     13      10.4232     -0.00000
     14      10.9516     -0.00000
     15      11.5577     -0.00000
     16      12.0723     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8295      2.00000
      2      -2.8295      2.00000
      3      -0.9454      2.00000
      4      -0.9454      2.00000
      5       2.0464      2.00000
      6       2.0464      2.00000
      7       3.7598      2.00000
      8       3.7598      2.00000
      9       4.3843      2.00000
     10       4.3843      2.00000
     11       9.7508     -0.00000
     12       9.7508     -0.00000
     13      11.0486     -0.00000
     14      11.0486     -0.00000
     15      11.8720     -0.00000
     16      11.8720     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6530      2.00000
      2      -2.8290      2.00000
      3      -1.4315      2.00000
      4       0.6350      2.00000
      5       2.8189      2.00000
      6       4.1485      2.00000
      7       4.6001      2.00000
      8       5.3392      2.00000
      9       5.6570      2.00000
     10       6.4737      2.00013
     11       8.3194     -0.00000
     12       8.4421     -0.00000
     13       9.1054     -0.00000
     14      10.0582     -0.00000
     15      10.4298     -0.00000
     16      11.3760     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5474      2.00000
      2      -2.7213      2.00000
      3      -1.5093      2.00000
      4       0.5360      2.00000
      5       2.9144      2.00000
      6       3.1597      2.00000
      7       4.6735      2.00000
      8       5.4007      2.00000
      9       5.9246      2.00000
     10       6.7298      2.02989
     11       7.5416     -0.00602
     12       8.5878     -0.00000
     13       9.2477     -0.00000
     14      10.0861     -0.00000
     15      10.9808     -0.00000
     16      11.6798     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2353      2.00000
      2      -2.4025      2.00000
      3      -1.8127      2.00000
      4       0.1707      2.00000
      5       2.4935      2.00000
      6       3.1920      2.00000
      7       4.1032      2.00000
      8       5.1747      2.00000
      9       5.2134      2.00000
     10       7.0677      1.16357
     11       7.4844     -0.01670
     12       9.0640     -0.00000
     13       9.5045     -0.00000
     14      10.3783     -0.00000
     15      11.3081     -0.00000
     16      12.1032     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7346      2.00000
      2      -2.3887      2.00000
      3      -1.8879      2.00000
      4      -0.4716      2.00000
      5       2.4672      2.00000
      6       3.5822      2.00000
      7       4.0130      2.00000
      8       4.1933      2.00000
      9       4.7521      2.00000
     10       5.8112      2.00000
     11       8.8802     -0.00000
     12       9.8648     -0.00000
     13      10.1907     -0.00000
     14      10.4176     -0.00000
     15      11.1354     -0.00000
     16      11.5375     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0874      2.00000
      2      -3.0874      2.00000
      3      -1.2151      2.00000
      4      -1.2151      2.00000
      5       2.9927      2.00000
      6       2.9927      2.00000
      7       4.2035      2.00000
      8       4.2035      2.00000
      9       4.8223      2.00000
     10       4.8223      2.00000
     11       9.9933     -0.00000
     12       9.9933     -0.00000
     13      10.3193     -0.00000
     14      10.3193     -0.00000
     15      11.1593     -0.00000
     16      11.1593     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9981      2.00000
      2      -3.1465      2.00000
      3      -0.5507      2.00000
      4       1.5200      2.00000
      5       2.4795      2.00000
      6       3.7230      2.00000
      7       4.1145      2.00000
      8       5.2505      2.00000
      9       5.4202      2.00000
     10       6.3719      2.00001
     11       8.8559     -0.00000
     12       9.5200     -0.00000
     13       9.7169     -0.00000
     14      10.2138     -0.00000
     15      11.2227     -0.00000
     16      11.3580     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8883      2.00000
      2      -3.0356      2.00000
      3      -0.8278      2.00000
      4       1.1982      2.00000
      5       2.5749      2.00000
      6       3.2777      2.00000
      7       4.8444      2.00000
      8       4.9324      2.00000
      9       5.8114      2.00000
     10       6.6528      2.00885
     11       8.2110     -0.00000
     12       8.9578     -0.00000
     13      10.0896     -0.00000
     14      10.2529     -0.00000
     15      10.8459     -0.00000
     16      11.2855     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5615      2.00000
      2      -2.7053      2.00000
      3      -1.5491      2.00000
      4       0.4048      2.00000
      5       2.8724      2.00000
      6       3.2101      2.00000
      7       4.9119      2.00000
      8       5.4084      2.00000
      9       6.0105      2.00000
     10       6.7915      2.05724
     11       7.5832     -0.00252
     12       8.6718     -0.00000
     13       9.3068     -0.00000
     14      10.3644     -0.00000
     15      10.8914     -0.00000
     16      11.4809     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0272      2.00000
      2      -2.4460      2.00000
      3      -2.1634      2.00000
      4      -0.5407      2.00000
      5       3.3569      2.00000
      6       3.6100      2.00000
      7       4.7478      2.00000
      8       5.4181      2.00000
      9       5.4574      2.00000
     10       7.1034      0.86221
     11       7.3401     -0.07044
     12       8.7006     -0.00000
     13       9.2585     -0.00000
     14       9.8406     -0.00000
     15      10.6491     -0.00000
     16      10.9856     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3066      2.00000
      2      -3.3066      2.00000
      3      -1.4283      2.00000
      4      -1.4283      2.00000
      5       3.9571      2.00000
      6       3.9571      2.00000
      7       4.4479      2.00000
      8       4.4479      2.00000
      9       6.2485      2.00000
     10       6.2485      2.00000
     11       8.1915     -0.00000
     12       8.1915     -0.00000
     13       9.6958     -0.00000
     14       9.6958     -0.00000
     15      10.4134     -0.00000
     16      10.4134     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6972      2.00000
      2      -4.0078      2.00000
      3       0.2967      2.00000
      4       1.0175      2.00000
      5       3.9595      2.00000
      6       4.0738      2.00000
      7       4.2235      2.00000
      8       4.5458      2.00000
      9       4.7579      2.00000
     10       6.3564      2.00000
     11       8.4303     -0.00000
     12       9.6876     -0.00000
     13      10.3278     -0.00000
     14      10.6770     -0.00000
     15      10.9438     -0.00000
     16      10.9547     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5861      2.00000
      2      -3.8966      2.00000
      3      -0.1335      2.00000
      4       0.5787      2.00000
      5       4.1699      2.00000
      6       4.2485      2.00000
      7       4.3977      2.00000
      8       4.8293      2.00000
      9       4.9768      2.00000
     10       6.4608      2.00009
     11       8.1683     -0.00000
     12       9.8462     -0.00000
     13      10.2377     -0.00000
     14      10.3564     -0.00000
     15      10.5321     -0.00000
     16      10.5616     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2548      2.00000
      2      -3.5650      2.00000
      3      -1.0570      2.00000
      4      -0.3553      2.00000
      5       4.4793      2.00000
      6       4.7059      2.00000
      7       4.9945      2.00000
      8       5.3178      2.00000
      9       5.6482      2.00000
     10       6.7609      2.04327
     11       7.5277     -0.00787
     12       8.7716     -0.00000
     13       9.1474     -0.00000
     14       9.3786     -0.00000
     15       9.7187     -0.00000
     16       9.8647     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7103      2.00000
      2      -3.0197      2.00000
      3      -2.0597      2.00000
      4      -1.3642      2.00000
      5       4.9772      2.00000
      6       5.3283      2.00000
      7       5.7313      2.00000
      8       6.0205      2.00000
      9       6.2658      2.00000
     10       6.9184      2.00065
     11       7.1844      0.27474
     12       7.5367     -0.00663
     13       8.0514     -0.00000
     14       8.1780     -0.00000
     15       8.7015     -0.00000
     16       8.9029     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9680      2.00000
      2      -2.9680      2.00000
      3      -2.2755      2.00000
      4      -2.2755      2.00000
      5       5.5632      2.00000
      6       5.5632      2.00000
      7       6.3233      2.00000
      8       6.3233      2.00000
      9       6.6213      2.00480
     10       6.6213      2.00480
     11       7.0877      0.99489
     12       7.0877      0.99489
     13       7.6866     -0.00019
     14       7.6866     -0.00019
     15       8.1535     -0.00000
     16       8.1535     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5991      2.00000
      2      -3.8732      2.00000
      3      -0.0426      2.00000
      4       0.5552      2.00000
      5       4.0839      2.00000
      6       4.1282      2.00000
      7       4.4113      2.00000
      8       4.7076      2.00000
      9       5.0477      2.00000
     10       6.5291      2.00058
     11       8.3307     -0.00000
     12       9.9175     -0.00000
     13      10.2366     -0.00000
     14      10.2667     -0.00000
     15      10.4070     -0.00000
     16      10.6026     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4890      2.00000
      2      -3.7633      2.00000
      3      -0.3449      2.00000
      4       0.2854      2.00000
      5       3.6785      2.00000
      6       4.1763      2.00000
      7       4.2531      2.00000
      8       5.2010      2.00000
      9       5.9261      2.00000
     10       6.6268      2.00537
     11       8.1176     -0.00000
     12       8.8037     -0.00000
     13       9.1598     -0.00000
     14      10.0845     -0.00000
     15      10.5599     -0.00000
     16      11.1914     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1610      2.00000
      2      -3.4364      2.00000
      3      -1.1057      2.00000
      4      -0.4260      2.00000
      5       3.6869      2.00000
      6       4.1050      2.00000
      7       4.5518      2.00000
      8       6.1827      2.00000
      9       6.7940      2.05830
     10       6.8938      2.04258
     11       7.4667     -0.02192
     12       7.6798     -0.00023
     13       7.8269     -0.00000
     14       9.6121     -0.00000
     15      10.5695     -0.00000
     16      11.3957     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6240      2.00000
      2      -2.9017      2.00000
      3      -2.0260      2.00000
      4      -1.3197      2.00000
      5       4.1372      2.00000
      6       4.5094      2.00000
      7       5.0222      2.00000
      8       5.9527      2.00000
      9       6.3825      2.00001
     10       6.5661      2.00143
     11       7.3242     -0.07041
     12       7.5555     -0.00456
     13       8.3225     -0.00000
     14       8.9571     -0.00000
     15       9.5277     -0.00000
     16      10.4613     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8980      2.00000
      2      -2.8980      2.00000
      3      -2.1802      2.00000
      4      -2.1802      2.00000
      5       4.8963      2.00000
      6       4.8963      2.00000
      7       5.2055      2.00000
      8       5.2055      2.00000
      9       5.9053      2.00000
     10       5.9053      2.00000
     11       8.0023     -0.00000
     12       8.0023     -0.00000
     13       8.5487     -0.00000
     14       8.5487     -0.00000
     15       9.3947     -0.00000
     16       9.3947     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2769      2.00000
      2      -3.5159      2.00000
      3      -0.9024      2.00000
      4      -0.3550      2.00000
      5       4.3911      2.00000
      6       4.4854      2.00000
      7       4.9062      2.00000
      8       5.1475      2.00000
      9       5.6168      2.00000
     10       6.8896      2.04755
     11       7.8039     -0.00000
     12       8.8478     -0.00000
     13       9.0574     -0.00000
     14       9.2399     -0.00000
     15       9.4462     -0.00000
     16       9.5748     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1705      2.00000
      2      -3.4103      2.00000
      3      -0.9956      2.00000
      4      -0.4248      2.00000
      5       3.5110      2.00000
      6       4.1312      2.00000
      7       4.4941      2.00000
      8       6.1267      2.00000
      9       6.7770      2.05072
     10       6.8851      2.05228
     11       7.4118     -0.04397
     12       7.7528     -0.00003
     13       7.8179     -0.00000
     14       9.5100     -0.00000
     15      10.6079     -0.00000
     16      10.9667     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8556      2.00000
      2      -3.0982      2.00000
      3      -1.3422      2.00000
      4      -0.7069      2.00000
      5       2.8991      2.00000
      6       3.4267      2.00000
      7       4.7552      2.00000
      8       5.7171      2.00000
      9       6.1915      2.00000
     10       7.0568      1.25338
     11       7.3492     -0.06891
     12       7.7673     -0.00002
     13       8.6835     -0.00000
     14       9.3835     -0.00000
     15      11.6588     -0.00000
     16      11.9479     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3486      2.00000
      2      -2.5981      2.00000
      3      -1.9630      2.00000
      4      -1.2630      2.00000
      5       2.9379      2.00000
      6       3.3929      2.00000
      7       4.4475      2.00000
      8       4.7831      2.00000
      9       5.4442      2.00000
     10       6.5767      2.00183
     11       7.7761     -0.00001
     12       8.6504     -0.00000
     13       9.3470     -0.00000
     14      10.1009     -0.00000
     15      11.3372     -0.00000
     16      12.0622     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6886      2.00000
      2      -2.6886      2.00000
      3      -1.9530      2.00000
      4      -1.9530      2.00000
      5       3.5079      2.00000
      6       3.5079      2.00000
      7       3.9249      2.00000
      8       3.9249      2.00000
      9       5.9467      2.00000
     10       5.9467      2.00000
     11       8.2900     -0.00000
     12       8.2900     -0.00000
     13      10.3667     -0.00000
     14      10.3667     -0.00000
     15      11.2617     -0.00000
     16      11.2617     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7455      2.00000
      2      -2.9557      2.00000
      3      -1.8859      2.00000
      4      -1.3359      2.00000
      5       4.8448      2.00000
      6       5.1455      2.00000
      7       5.5535      2.00000
      8       5.8422      2.00000
      9       6.2390      2.00000
     10       7.1470      0.51762
     11       7.2495      0.01390
     12       7.4956     -0.01391
     13       7.9293     -0.00000
     14       8.0150     -0.00000
     15       8.3642     -0.00000
     16       8.7697     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6475      2.00000
      2      -2.8593      2.00000
      3      -1.8645      2.00000
      4      -1.3039      2.00000
      5       3.8601      2.00000
      6       4.5597      2.00000
      7       4.9233      2.00000
      8       5.8814      2.00000
      9       6.3867      2.00001
     10       6.7085      2.02225
     11       7.2182      0.11322
     12       7.6501     -0.00051
     13       8.0262     -0.00000
     14       8.8196     -0.00000
     15       9.5625     -0.00000
     16       9.9523     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3628      2.00000
      2      -2.5807      2.00000
      3      -1.8590      2.00000
      4      -1.2610      2.00000
      5       2.7801      2.00000
      6       3.4261      2.00000
      7       4.4048      2.00000
      8       4.7737      2.00000
      9       5.4005      2.00000
     10       6.7409      2.03442
     11       7.8281     -0.00000
     12       8.5428     -0.00000
     13       9.2003     -0.00000
     14       9.9405     -0.00000
     15      11.3392     -0.00000
     16      11.5955     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9271      2.00000
      2      -2.1605      2.00000
      3      -2.0221      2.00000
      4      -1.3567      2.00000
      5       2.2943      2.00000
      6       2.8549      2.00000
      7       3.2595      2.00000
      8       3.7147      2.00000
      9       5.6878      2.00000
     10       6.5232      2.00049
     11       8.1524     -0.00000
     12       8.6402     -0.00000
     13      10.7731     -0.00000
     14      11.5670     -0.00000
     15      11.6478     -0.00000
     16      12.4209     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4261      2.00000
      2      -2.4261      2.00000
      3      -1.6945      2.00000
      4      -1.6945      2.00000
      5       2.4968      2.00000
      6       2.4968      2.00000
      7       2.9906      2.00000
      8       2.9906      2.00000
      9       6.1306      2.00000
     10       6.1306      2.00000
     11       8.4650     -0.00000
     12       8.4650     -0.00000
     13      11.8100     -0.00000
     14      11.8100     -0.00000
     15      12.0331     -0.00000
     16      12.0331     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1571      2.00000
      2      -2.6672      2.00000
      3      -2.4700      2.00000
      4      -1.9435      2.00000
      5       5.3775      2.00000
      6       5.8711      2.00000
      7       5.8723      2.00000
      8       6.3988      2.00001
      9       6.5322      2.00062
     10       6.5620      2.00130
     11       6.6639      2.01080
     12       7.1335      0.61848
     13       7.2337      0.05826
     14       7.4080     -0.04572
     15       7.9922     -0.00000
     16       8.5518     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0729      2.00000
      2      -2.5992      2.00000
      3      -2.3876      2.00000
      4      -1.8780      2.00000
      5       4.4660      2.00000
      6       4.8967      2.00000
      7       5.0324      2.00000
      8       5.4274      2.00000
      9       5.7750      2.00000
     10       6.1655      2.00000
     11       7.7093     -0.00010
     12       8.0173     -0.00000
     13       8.3427     -0.00000
     14       8.7456     -0.00000
     15       8.8336     -0.00000
     16       9.2202     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8393      2.00000
      2      -2.4278      2.00000
      3      -2.1569      2.00000
      4      -1.7130      2.00000
      5       3.1655      2.00000
      6       3.5390      2.00000
      7       3.7718      2.00000
      8       4.1768      2.00000
      9       5.8101      2.00000
     10       6.2355      2.00000
     11       7.9974     -0.00000
     12       8.4798     -0.00000
     13      10.1125     -0.00000
     14      10.4491     -0.00000
     15      10.6927     -0.00000
     16      11.0534     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5267      2.00000
      2      -2.2654      2.00000
      3      -1.8421      2.00000
      4      -1.5589      2.00000
      5       2.3044      2.00000
      6       2.5459      2.00000
      7       2.9035      2.00000
      8       3.1669      2.00000
      9       6.0523      2.00000
     10       6.3113      2.00000
     11       8.2668     -0.00000
     12       8.5655     -0.00000
     13      11.4693     -0.00000
     14      11.7578     -0.00000
     15      11.9114     -0.00000
     16      12.1423     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2837      2.00000
      2      -2.2837      2.00000
      3      -1.5887      2.00000
      4      -1.5887      2.00000
      5       2.0818      2.00000
      6       2.0818      2.00000
      7       2.6841      2.00000
      8       2.6841      2.00000
      9       6.2559      2.00000
     10       6.2559      2.00000
     11       8.4891     -0.00000
     12       8.4891     -0.00000
     13      11.3763     -0.00000
     14      11.3763     -0.00000
     15      12.7938      0.00000
     16      12.7938      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6588      2.00000
      2      -3.0746      2.00000
      3      -2.0115      2.00000
      4      -1.1615      2.00000
      5       5.1293      2.00000
      6       5.2402      2.00000
      7       5.6557      2.00000
      8       5.7219      2.00000
      9       5.9865      2.00000
     10       6.8244      2.06877
     11       7.0341      1.43129
     12       7.3445     -0.06982
     13       7.7156     -0.00008
     14       8.1258     -0.00000
     15       8.6025     -0.00000
     16       9.2843     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5625      2.00000
      2      -2.9757      2.00000
      3      -1.9813      2.00000
      4      -1.1416      2.00000
      5       3.9421      2.00000
      6       4.4368      2.00000
      7       5.1873      2.00000
      8       5.8020      2.00000
      9       6.3807      2.00001
     10       6.5638      2.00135
     11       7.2336      0.05858
     12       7.3035     -0.06334
     13       7.9243     -0.00000
     14       9.2573     -0.00000
     15       9.3866     -0.00000
     16      10.1941     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2843      2.00000
      2      -2.6884      2.00000
      3      -1.9441      2.00000
      4      -1.1425      2.00000
      5       2.8170      2.00000
      6       3.3706      2.00000
      7       4.2564      2.00000
      8       5.0265      2.00000
      9       5.6225      2.00000
     10       6.4693      2.00011
     11       7.5054     -0.01175
     12       8.7111     -0.00000
     13       9.5250     -0.00000
     14       9.7155     -0.00000
     15      11.1828     -0.00000
     16      11.8348     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8636      2.00000
      2      -2.2474      2.00000
      3      -2.0492      2.00000
      4      -1.3195      2.00000
      5       2.2621      2.00000
      6       2.8956      2.00000
      7       3.1285      2.00000
      8       3.9036      2.00000
      9       5.8855      2.00000
     10       6.4254      2.00003
     11       7.8966     -0.00000
     12       8.7341     -0.00000
     13      10.9948     -0.00000
     14      11.2790     -0.00000
     15      11.5132     -0.00000
     16      12.1597     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3953      2.00000
      2      -2.3953      2.00000
      3      -1.7370      2.00000
      4      -1.7370      2.00000
      5       2.4003      2.00000
      6       2.4003      2.00000
      7       3.1242      2.00000
      8       3.1242      2.00000
      9       6.2115      2.00000
     10       6.2115      2.00000
     11       8.3507     -0.00000
     12       8.3507     -0.00000
     13      11.4659     -0.00000
     14      11.4659     -0.00000
     15      12.2615     -0.00000
     16      12.2615     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2160      2.00000
      2      -3.5991      2.00000
      3      -1.0341      2.00000
      4      -0.1719      2.00000
      5       4.5501      2.00000
      6       4.5940      2.00000
      7       4.9992      2.00000
      8       5.0660      2.00000
      9       5.4754      2.00000
     10       6.6392      2.00685
     11       7.4243     -0.03832
     12       8.6667     -0.00000
     13       8.8380     -0.00000
     14       9.4754     -0.00000
     15       9.7408     -0.00000
     16      10.0573     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1104      2.00000
      2      -3.4922      2.00000
      3      -1.1067      2.00000
      4      -0.2704      2.00000
      5       3.5341      2.00000
      6       4.0918      2.00000
      7       4.7051      2.00000
      8       6.2602      2.00000
      9       6.5743      2.00173
     10       6.6898      2.01670
     11       7.1483      0.50794
     12       7.5003     -0.01284
     13       8.0248     -0.00000
     14       9.9334     -0.00000
     15      10.4373     -0.00000
     16      11.2062     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.7986      2.00000
      2      -3.1760      2.00000
      3      -1.3968      2.00000
      4      -0.6314      2.00000
      5       2.8441      2.00000
      6       3.4999      2.00000
      7       4.9207      2.00000
      8       5.6082      2.00000
      9       6.3894      2.00001
     10       6.8883      2.04903
     11       7.1392      0.57551
     12       7.8394     -0.00000
     13       8.5095     -0.00000
     14       9.5987     -0.00000
     15      11.6727     -0.00000
     16      11.8881     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2986      2.00000
      2      -2.6663      2.00000
      3      -1.9605      2.00000
      4      -1.2667      2.00000
      5       2.8128      2.00000
      6       3.5650      2.00000
      7       4.2635      2.00000
      8       5.0597      2.00000
      9       5.5829      2.00000
     10       6.5555      2.00111
     11       7.5666     -0.00362
     12       8.6505     -0.00000
     13       9.5906     -0.00000
     14       9.7839     -0.00000
     15      11.5301     -0.00000
     16      11.6983     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6536      2.00000
      2      -2.6536      2.00000
      3      -2.0010      2.00000
      4      -2.0010      2.00000
      5       3.3435      2.00000
      6       3.3435      2.00000
      7       4.1550      2.00000
      8       4.1550      2.00000
      9       6.0393      2.00000
     10       6.0393      2.00000
     11       8.1497     -0.00000
     12       8.1497     -0.00000
     13      10.6339     -0.00000
     14      10.6339     -0.00000
     15      10.9011     -0.00000
     16      10.9011     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5681      2.00000
      2      -3.9154      2.00000
      3      -0.1390      2.00000
      4       0.6913      2.00000
      5       4.1164      2.00000
      6       4.2279      2.00000
      7       4.4708      2.00000
      8       4.6669      2.00000
      9       4.9653      2.00000
     10       6.3954      2.00001
     11       8.0850     -0.00000
     12       9.8760     -0.00000
     13      10.0588     -0.00000
     14      10.4913     -0.00000
     15      10.5519     -0.00000
     16      10.6885     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4583      2.00000
      2      -3.8051      2.00000
      3      -0.4105      2.00000
      4       0.3772      2.00000
      5       3.6231      2.00000
      6       4.2561      2.00000
      7       4.3490      2.00000
      8       5.3384      2.00000
      9       5.7470      2.00000
     10       6.4961      2.00024
     11       7.9284     -0.00000
     12       8.5761     -0.00000
     13       9.4637     -0.00000
     14      10.2856     -0.00000
     15      10.6831     -0.00000
     16      11.1016     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1316      2.00000
      2      -3.4764      2.00000
      3      -1.1239      2.00000
      4      -0.4009      2.00000
      5       3.5465      2.00000
      6       4.3057      2.00000
      7       4.6365      2.00000
      8       6.3892      2.00001
      9       6.6226      2.00494
     10       6.7481      2.03753
     11       7.2130      0.13433
     12       7.5620     -0.00399
     13       8.1182     -0.00000
     14       9.6900     -0.00000
     15      10.8013     -0.00000
     16      11.1026     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5974      2.00000
      2      -2.9380      2.00000
      3      -2.0173      2.00000
      4      -1.3316      2.00000
      5       3.9512      2.00000
      6       4.7773      2.00000
      7       5.0733      2.00000
      8       5.8287      2.00000
      9       6.5214      2.00047
     10       6.6338      2.00617
     11       7.3888     -0.05455
     12       7.5421     -0.00596
     13       8.0900     -0.00000
     14       8.9381     -0.00000
     15       9.8039     -0.00000
     16      10.1008     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8771      2.00000
      2      -2.8771      2.00000
      3      -2.2089      2.00000
      4      -2.2089      2.00000
      5       4.6922      2.00000
      6       4.6922      2.00000
      7       5.4885      2.00000
      8       5.4885      2.00000
      9       5.9567      2.00000
     10       5.9567      2.00000
     11       7.9398     -0.00000
     12       7.9398     -0.00000
     13       8.7964     -0.00000
     14       8.7964     -0.00000
     15       9.0412     -0.00000
     16       9.0412     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.622 -67.054   0.012  -0.000  -0.000   0.019  -0.000  -0.000
-67.054 115.897  -0.020   0.001   0.000  -0.032   0.001   0.000
  0.012  -0.020   9.159  -0.000   0.000  14.586  -0.000   0.000
 -0.000   0.001  -0.000   9.160  -0.000  -0.000  14.586  -0.000
 -0.000   0.000   0.000  -0.000   9.160   0.000  -0.000  14.586
  0.019  -0.032  14.586  -0.000   0.000  23.237  -0.000   0.000
 -0.000   0.001  -0.000  14.586  -0.000  -0.000  23.238  -0.000
 -0.000   0.000   0.000  -0.000  14.586   0.000  -0.000  23.238
  0.000  -0.000  -0.000   0.000   0.002  -0.000   0.000   0.003
 -0.000   0.000   0.000   0.001   0.000   0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.007  -0.041   0.009  -0.000   0.008  -0.003   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.007   0.006   0.018  -0.001  -0.000  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.041   0.018   2.613   0.017   0.000  -0.656  -0.009   0.000   0.000  -0.003  -0.005   0.000  -0.003
  0.009  -0.001   0.017   2.584   0.000  -0.009  -0.651   0.000   0.000   0.030   0.008   0.000  -0.003
 -0.000   0.000   0.000   0.000   2.632   0.000   0.000  -0.671   0.037   0.000   0.000  -0.009   0.000
  0.008  -0.005  -0.656  -0.009  -0.000   0.196   0.003   0.000   0.000   0.001   0.001   0.000   0.001
 -0.003   0.000  -0.009  -0.651   0.000   0.003   0.194   0.000   0.000  -0.008  -0.002   0.000   0.001
  0.000   0.000   0.000   0.000  -0.671   0.000   0.000   0.202  -0.010   0.000  -0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.037   0.000   0.000  -0.010   0.022   0.000   0.000  -0.002   0.000
 -0.000   0.000  -0.003   0.030   0.000   0.001  -0.008   0.000  -0.000   0.006   0.003  -0.000  -0.000
 -0.002   0.000  -0.005   0.008   0.000   0.001  -0.002  -0.000   0.000   0.003   0.023   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.003  -0.003   0.000   0.001   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0351: real time    0.0351
    STRESS:  cpu time    0.1108: real time    0.1108
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96829    -7.96829    -7.96829
  Ewald    -217.10402  -221.23727  -219.76977     0.00000     3.02831    -0.00000
  Hartree     7.34137     6.41253     7.05296    -0.00000     0.54399    -0.00000
  E(xc)     -80.04821   -80.05758   -80.07510    -0.00000     0.03071     0.00000
  Local     -98.24870   -93.45321   -96.29262    -0.00000    -3.17649    -0.00000
  n-local   330.53237   330.39530   330.72132    -0.07966    -0.10513    -1.46050
  augment   -68.30407   -68.37528   -68.46178    -0.00000     0.12247    -0.00000
  Kinetic   133.76723   134.41220   135.16361     1.05851    -0.75667     0.07271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03233     0.12839     0.37034     0.00000    -0.31280     0.00000
  in kB      -0.43285     1.71885     4.95802     0.00000    -4.18776     0.00000
  external pressure =        2.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.67
      direct lattice vectors                 reciprocal lattice vectors
     4.443895372  0.000000000  0.000000000     0.225027800  0.000000000  0.000000000
     0.000000000  4.340100473 -0.357383227     0.000000000  0.228137759 -0.027587210
     0.000000000  0.742922645  6.143742226     0.000000000  0.013270838  0.161162490

  length of vectors
     4.443895372  4.354789878  6.188497604     0.225027800  0.229799676  0.161707957


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.392E-13 0.339E+01 0.216E+01   0.158E-14 -.508E+01 -.201E+01   -.694E-17 0.164E+01 -.255E+00   -.181E-14 0.850E-04 -.155E-03
   -.221E-13 -.159E+01 0.353E+01   -.979E-15 0.202E+01 -.411E+01   0.000E+00 -.303E+00 0.536E+00   0.136E-14 -.763E-04 -.169E-03
   -.382E-13 0.159E+01 -.353E+01   -.499E-14 -.202E+01 0.411E+01   0.000E+00 0.303E+00 -.536E+00   -.155E-14 0.763E-04 0.169E-03
   -.230E-13 -.339E+01 -.216E+01   0.458E-14 0.508E+01 0.201E+01   0.694E-17 -.164E+01 0.255E+00   0.166E-14 -.850E-04 0.155E-03
 -----------------------------------------------------------------------------------------------
   -.123E-12 0.177E-05 0.155E-04   0.186E-15 -.888E-15 -.444E-15   0.000E+00 0.222E-15 0.000E+00   -.340E-15 -.542E-10 -.891E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.33292      3.70756      4.42226         0.000000     -0.040974     -0.110216
      1.11097      1.43335      4.50439         0.000000      0.130172     -0.035349
      3.33292      3.64968      1.28196         0.000000     -0.130172      0.035349
      1.11097      1.37546      1.36410         0.000000      0.040974      0.110216
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.33162751 eV

  energy  without entropy=      -16.33342119  energy(sigma->0) =      -16.33222540
 
 d Force = 0.4382568E-03[ 0.358E-03, 0.519E-03]  d Energy = 0.1587354E-03 0.280E-03
 d Force = 0.3980238E-01[ 0.371E-01, 0.425E-01]  d Ewald  =-0.2566303E-01 0.655E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.3538: real time    4.4141


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0101
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8980: real time    0.9025
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9135: real time    0.9247

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.2518969E-02  (-0.1674942E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1877279 magnetization 

 Broyden mixing:
  rms(total) = 0.59465E-02    rms(broyden)= 0.59462E-02
  rms(prec ) = 0.10995E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95281261
  Ewald energy   TEWEN  =      -657.69659843
  -Hartree energ DENC   =       -20.77690370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50495004
  PAW double counting   =      1138.90789502     -923.28434373
  entropy T*S    EENTRO =         0.00191022
  eigenvalues    EBANDS =        38.16887329
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33414643 eV

  energy without entropy =      -16.33605665  energy(sigma->0) =      -16.33478317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9309: real time    0.9362
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9445: real time    0.9588

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.4559232E-04  (-0.5817611E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1882395 magnetization 

 Broyden mixing:
  rms(total) = 0.37724E-02    rms(broyden)= 0.37723E-02
  rms(prec ) = 0.68307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8056
  1.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95281261
  Ewald energy   TEWEN  =      -657.69659843
  -Hartree energ DENC   =       -20.80982076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50884041
  PAW double counting   =      1137.70927672     -922.08534339
  entropy T*S    EENTRO =         0.00190697
  eigenvalues    EBANDS =        38.20534752
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33410084 eV

  energy without entropy =      -16.33600781  energy(sigma->0) =      -16.33473650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9657: real time    0.9680
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9795: real time    0.9905

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.5797918E-04  (-0.1050306E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1871945 magnetization 

 Broyden mixing:
  rms(total) = 0.81600E-03    rms(broyden)= 0.81599E-03
  rms(prec ) = 0.10219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5288
  0.9241  2.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95281261
  Ewald energy   TEWEN  =      -657.69659843
  -Hartree energ DENC   =       -20.85476425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51541370
  PAW double counting   =      1135.07907342     -919.45457442
  entropy T*S    EENTRO =         0.00190250
  eigenvalues    EBANDS =        38.25636109
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33404286 eV

  energy without entropy =      -16.33594536  energy(sigma->0) =      -16.33467702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6561: real time    0.6576
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6699: real time    0.6806

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.2253335E-06  (-0.3767507E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1870825 magnetization 

 Broyden mixing:
  rms(total) = 0.58520E-03    rms(broyden)= 0.58520E-03
  rms(prec ) = 0.65927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9138
  0.9970  2.3722  2.3722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95281261
  Ewald energy   TEWEN  =      -657.69659843
  -Hartree energ DENC   =       -20.85715185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51591468
  PAW double counting   =      1135.34795322     -919.72286229
  entropy T*S    EENTRO =         0.00190266
  eigenvalues    EBANDS =        38.25865781
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33404263 eV

  energy without entropy =      -16.33594529  energy(sigma->0) =      -16.33467685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5903: real time    0.5922
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5980: real time    0.6059

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2582817E-07  (-0.5934702E-07)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1870825 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95281261
  Ewald energy   TEWEN  =      -657.69659843
  -Hartree energ DENC   =       -20.85792103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51614506
  PAW double counting   =      1136.02269138     -920.39669029
  entropy T*S    EENTRO =         0.00190294
  eigenvalues    EBANDS =        38.25874689
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33404266 eV

  energy without entropy =      -16.33594560  energy(sigma->0) =      -16.33467697


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8453       2 -85.8800       3 -85.8800       4 -85.8453
 
 
 
 E-fermi :   7.0637     XC(G=0):  -9.6060     alpha+bet :-11.9423


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2739      2.00000
      2      -2.8476      2.00000
      3      -0.3060      2.00000
      4       1.5058      2.00000
      5       2.4128      2.00000
      6       3.4325      2.00000
      7       3.8494      2.00000
      8       5.3399      2.00000
      9       5.3748      2.00000
     10       5.7268      2.00000
     11       9.2352     -0.00000
     12      10.3345     -0.00000
     13      10.4167     -0.00000
     14      10.4950     -0.00000
     15      11.2486     -0.00000
     16      11.9014     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1629      2.00000
      2      -2.7356      2.00000
      3      -0.7290      2.00000
      4       1.5634      2.00000
      5       1.9794      2.00000
      6       3.7539      2.00000
      7       3.9225      2.00000
      8       5.2427      2.00000
      9       5.7487      2.00000
     10       5.8442      2.00000
     11       9.3823     -0.00000
     12       9.7507     -0.00000
     13       9.9534     -0.00000
     14      10.4984     -0.00000
     15      11.2159     -0.00000
     16      11.4859     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8318      2.00000
      2      -2.4012      2.00000
      3      -1.6434      2.00000
      4       0.8733      2.00000
      5       1.9843      2.00000
      6       4.2815      2.00000
      7       4.4313      2.00000
      8       4.6942      2.00000
      9       6.1477      2.00000
     10       6.7029      2.02855
     11       8.2647     -0.00000
     12       8.5317     -0.00000
     13      10.2495     -0.00000
     14      10.7777     -0.00000
     15      10.7979     -0.00000
     16      10.9622     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2879      2.00000
      2      -2.6412      2.00000
      3      -1.8499      2.00000
      4      -0.1635      2.00000
      5       2.4794      2.00000
      6       3.9227      2.00000
      7       4.9222      2.00000
      8       5.2316      2.00000
      9       6.8060      2.06976
     10       7.0433      1.17157
     11       7.2730     -0.05862
     12       7.6336     -0.00042
     13       9.0325     -0.00000
     14       9.7160     -0.00000
     15      11.2419     -0.00000
     16      12.0232     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5467      2.00000
      2      -3.5467      2.00000
      3      -1.0946      2.00000
      4      -1.0946      2.00000
      5       3.1479      2.00000
      6       3.1479      2.00000
      7       5.7422      2.00000
      8       5.7422      2.00000
      9       6.2947      2.00000
     10       6.2947      2.00000
     11       7.7461     -0.00002
     12       7.7461     -0.00002
     13       8.7234     -0.00000
     14       8.7234     -0.00000
     15      11.7508     -0.00000
     16      11.7508     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1606      2.00000
      2      -2.7341      2.00000
      3      -0.6895      2.00000
      4       1.5780      2.00000
      5       2.0130      2.00000
      6       3.5724      2.00000
      7       4.0093      2.00000
      8       5.2967      2.00000
      9       5.5185      2.00000
     10       5.9511      2.00000
     11       9.4018     -0.00000
     12       9.6077     -0.00000
     13      10.0667     -0.00000
     14      10.4947     -0.00000
     15      11.1646     -0.00000
     16      11.7168     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0507      2.00000
      2      -2.6230      2.00000
      3      -0.9723      2.00000
      4       1.5112      2.00000
      5       1.8626      2.00000
      6       3.1848      2.00000
      7       4.7722      2.00000
      8       4.9679      2.00000
      9       5.2569      2.00000
     10       6.7998      2.06849
     11       8.1138     -0.00000
     12      10.0982     -0.00000
     13      10.2423     -0.00000
     14      10.5635     -0.00000
     15      10.7126     -0.00000
     16      10.8804     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7236      2.00000
      2      -2.2918      2.00000
      3      -1.7023      2.00000
      4       0.8145      2.00000
      5       2.0826      2.00000
      6       3.1266      2.00000
      7       4.5999      2.00000
      8       5.1391      2.00000
      9       5.8024      2.00000
     10       6.6915      2.02440
     11       7.9037     -0.00000
     12       8.8880     -0.00000
     13      10.1245     -0.00000
     14      10.6202     -0.00000
     15      10.8800     -0.00000
     16      11.2982     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1887      2.00000
      2      -2.6041      2.00000
      3      -1.7482      2.00000
      4      -0.1212      2.00000
      5       2.5646      2.00000
      6       3.5355      2.00000
      7       3.9306      2.00000
      8       5.3401      2.00000
      9       5.6052      2.00000
     10       6.9040      1.97934
     11       7.4984     -0.00878
     12       9.0761     -0.00000
     13       9.1255     -0.00000
     14      10.7578     -0.00000
     15      11.2192     -0.00000
     16      11.3247     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4669      2.00000
      2      -3.4669      2.00000
      3      -1.0105      2.00000
      4      -1.0105      2.00000
      5       3.2055      2.00000
      6       3.2055      2.00000
      7       4.3023      2.00000
      8       4.3023      2.00000
      9       6.4177      2.00005
     10       6.4177      2.00005
     11       7.9728     -0.00000
     12       7.9728     -0.00000
     13      10.1601     -0.00000
     14      10.1601     -0.00000
     15      11.2611     -0.00000
     16      11.2611     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8240      2.00000
      2      -2.3975      2.00000
      3      -1.5597      2.00000
      4       0.9620      2.00000
      5       1.9938      2.00000
      6       3.9882      2.00000
      7       4.4806      2.00000
      8       4.7674      2.00000
      9       5.9440      2.00000
     10       6.6763      2.01948
     11       8.2141     -0.00000
     12       8.3488     -0.00000
     13      10.2111     -0.00000
     14      10.5533     -0.00000
     15      10.7671     -0.00000
     16      11.2362     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7182      2.00000
      2      -2.2896      2.00000
      3      -1.6422      2.00000
      4       0.8775      2.00000
      5       2.0892      2.00000
      6       3.0350      2.00000
      7       4.6437      2.00000
      8       5.0519      2.00000
      9       5.7273      2.00000
     10       6.6246      2.00808
     11       7.8494     -0.00000
     12       8.8163     -0.00000
     13       9.9710     -0.00000
     14      10.4950     -0.00000
     15      10.8729     -0.00000
     16      11.5042     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4054      2.00000
      2      -1.9743      2.00000
      3      -1.9538      2.00000
      4       0.5501      2.00000
      5       2.3676      2.00000
      6       2.3994      2.00000
      7       4.2267      2.00000
      8       4.5315      2.00000
      9       5.1005      2.00000
     10       7.2163      0.04018
     11       7.3422     -0.06408
     12       9.4377     -0.00000
     13       9.9160     -0.00000
     14      10.9921     -0.00000
     15      11.1733     -0.00000
     16      12.3356     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9030      2.00000
      2      -2.5467      2.00000
      3      -1.4547      2.00000
      4      -0.0545      2.00000
      5       2.3783      2.00000
      6       2.8082      2.00000
      7       3.8381      2.00000
      8       3.9132      2.00000
      9       4.4402      2.00000
     10       6.0066      2.00000
     11       8.6831     -0.00000
     12       9.8113     -0.00000
     13      10.6459     -0.00000
     14      10.8974     -0.00000
     15      10.9967     -0.00000
     16      12.0457     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2525      2.00000
      2      -3.2525      2.00000
      3      -0.7840      2.00000
      4      -0.7840      2.00000
      5       2.9099      2.00000
      6       2.9099      2.00000
      7       3.3570      2.00000
      8       3.3570      2.00000
      9       5.0213      2.00000
     10       5.0213      2.00000
     11       9.8940     -0.00000
     12       9.8940     -0.00000
     13      10.1684     -0.00000
     14      10.1684     -0.00000
     15      12.0407     -0.00000
     16      12.0407     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2806      2.00000
      2      -2.5391      2.00000
      3      -1.8502      2.00000
      4      -0.0520      2.00000
      5       2.4952      2.00000
      6       4.0096      2.00000
      7       4.6613      2.00000
      8       5.1726      2.00000
      9       6.6153      2.00678
     10       6.8891      2.01297
     11       7.1299      0.47241
     12       7.5230     -0.00548
     13       8.8988     -0.00000
     14       9.5040     -0.00000
     15      11.1277     -0.00000
     16      11.5114     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1837      2.00000
      2      -2.5131      2.00000
      3      -1.7505      2.00000
      4      -0.0211      2.00000
      5       2.5770      2.00000
      6       3.3940      2.00000
      7       4.0068      2.00000
      8       5.2734      2.00000
      9       5.4845      2.00000
     10       6.7010      2.02783
     11       7.4577     -0.01759
     12       8.8446     -0.00000
     13       8.9485     -0.00000
     14      10.5444     -0.00000
     15      11.1149     -0.00000
     16      11.2218     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9032      2.00000
      2      -2.4909      2.00000
      3      -1.4607      2.00000
      4       0.0081      2.00000
      5       2.3078      2.00000
      6       2.8104      2.00000
      7       3.8182      2.00000
      8       3.9434      2.00000
      9       4.3727      2.00000
     10       5.9893      2.00000
     11       8.5374     -0.00000
     12       9.7334     -0.00000
     13      10.5678     -0.00000
     14      10.6996     -0.00000
     15      10.9204     -0.00000
     16      12.0300     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4768      2.00000
      2      -2.6232      2.00000
      3      -1.0170      2.00000
      4      -0.1286      2.00000
      5       1.8009      2.00000
      6       2.6777      2.00000
      7       3.1528      2.00000
      8       3.6590      2.00000
      9       3.9575      2.00000
     10       4.7992      2.00000
     11       9.2893     -0.00000
     12       9.9234     -0.00000
     13      10.2636     -0.00000
     14      11.9254     -0.00000
     15      12.1607     -0.00000
     16      12.4338     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9949      2.00000
      2      -2.9949      2.00000
      3      -0.5137      2.00000
      4      -0.5137      2.00000
      5       1.9519      2.00000
      6       1.9519      2.00000
      7       3.4992      2.00000
      8       3.4992      2.00000
      9       4.0279      2.00000
     10       4.0279      2.00000
     11       9.3759     -0.00000
     12       9.3759     -0.00000
     13      11.5814     -0.00000
     14      11.5814     -0.00000
     15      12.4831     -0.00000
     16      12.4831     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7274      2.00000
      2      -3.2512      2.00000
      3      -1.3110      2.00000
      4      -0.7643      2.00000
      5       3.0215      2.00000
      6       3.3846      2.00000
      7       5.3515      2.00000
      8       5.9500      2.00000
      9       5.9622      2.00000
     10       6.1511      2.00000
     11       7.3088     -0.07092
     12       8.0028     -0.00000
     13       8.4108     -0.00000
     14       8.5094     -0.00000
     15      11.3362     -0.00000
     16      11.7824     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6438      2.00000
      2      -3.1856      2.00000
      3      -1.2229      2.00000
      4      -0.6937      2.00000
      5       3.0805      2.00000
      6       3.4286      2.00000
      7       3.9783      2.00000
      8       4.3954      2.00000
      9       6.0932      2.00000
     10       6.5665      2.00247
     11       7.5653     -0.00224
     12       7.9013     -0.00000
     13       9.8191     -0.00000
     14      10.0685     -0.00000
     15      10.9402     -0.00000
     16      11.2674     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4126      2.00000
      2      -3.0189      2.00000
      3      -0.9780      2.00000
      4      -0.5150      2.00000
      5       2.6663      2.00000
      6       3.0182      2.00000
      7       3.2442      2.00000
      8       3.5343      2.00000
      9       4.7622      2.00000
     10       5.1601      2.00000
     11       9.5404     -0.00000
     12       9.8194     -0.00000
     13       9.9454     -0.00000
     14      10.2158     -0.00000
     15      11.7657     -0.00000
     16      11.9530     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1048      2.00000
      2      -2.8573      2.00000
      3      -0.6493      2.00000
      4      -0.3492      2.00000
      5       1.8167      2.00000
      6       2.0461      2.00000
      7       3.3984      2.00000
      8       3.6126      2.00000
      9       3.8982      2.00000
     10       4.1224      2.00000
     11       9.2754     -0.00000
     12       9.4326     -0.00000
     13      11.3850     -0.00000
     14      11.5403     -0.00000
     15      12.3700     -0.00000
     16      12.6068      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8694      2.00000
      2      -2.8694      2.00000
      3      -0.3856      2.00000
      4      -0.3856      2.00000
      5       1.6034      2.00000
      6       1.6034      2.00000
      7       3.4634      2.00000
      8       3.4634      2.00000
      9       3.7475      2.00000
     10       3.7475      2.00000
     11       9.0855     -0.00000
     12       9.0855     -0.00000
     13      12.3311     -0.00000
     14      12.3311     -0.00000
     15      12.5420      0.00000
     16      12.5420      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1295      2.00000
      2      -3.2619      2.00000
      3      -0.1581      2.00000
      4       1.8047      2.00000
      5       2.3607      2.00000
      6       3.5678      2.00000
      7       3.8717      2.00000
      8       5.1078      2.00000
      9       5.2574      2.00000
     10       6.5108      2.00066
     11       8.7769     -0.00000
     12       9.3340     -0.00000
     13      10.5482     -0.00000
     14      10.5655     -0.00000
     15      11.0428     -0.00000
     16      11.8642     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0185      2.00000
      2      -3.1502      2.00000
      3      -0.5820      2.00000
      4       1.3789      2.00000
      5       2.4260      2.00000
      6       3.8816      2.00000
      7       3.9966      2.00000
      8       5.3380      2.00000
      9       5.5284      2.00000
     10       6.3214      2.00000
     11       8.8691     -0.00000
     12       9.5038     -0.00000
     13       9.9039     -0.00000
     14      10.0698     -0.00000
     15      11.0301     -0.00000
     16      11.4373     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6873      2.00000
      2      -2.8172      2.00000
      3      -1.4976      2.00000
      4       0.4278      2.00000
      5       2.7223      2.00000
      6       4.3501      2.00000
      7       4.5804      2.00000
      8       5.4246      2.00000
      9       5.9038      2.00000
     10       6.4734      2.00024
     11       8.3899     -0.00000
     12       8.6259     -0.00000
     13       9.2483     -0.00000
     14       9.9699     -0.00000
     15      10.4904     -0.00000
     16      11.0001     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1433      2.00000
      2      -2.4962      2.00000
      3      -2.2685      2.00000
      4      -0.5976      2.00000
      5       3.2261      2.00000
      6       4.6057      2.00000
      7       5.1148      2.00000
      8       5.3737      2.00000
      9       6.5517      2.00176
     10       7.1347      0.43952
     11       7.2284      0.00843
     12       7.4997     -0.00857
     13       8.6960     -0.00000
     14       9.3599     -0.00000
     15       9.7639     -0.00000
     16      11.0770     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4020      2.00000
      2      -3.4020      2.00000
      3      -1.5189      2.00000
      4      -1.5189      2.00000
      5       3.8924      2.00000
      6       3.8924      2.00000
      7       5.8776      2.00000
      8       5.8776      2.00000
      9       6.4275      2.00007
     10       6.4275      2.00007
     11       7.4577     -0.01761
     12       7.4577     -0.01761
     13       8.3574     -0.00000
     14       8.3574     -0.00000
     15      10.3914     -0.00000
     16      10.3914     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0238      2.00000
      2      -3.1299      2.00000
      3      -0.5192      2.00000
      4       1.3568      2.00000
      5       2.3984      2.00000
      6       3.6996      2.00000
      7       4.0545      2.00000
      8       5.2658      2.00000
      9       5.6205      2.00000
     10       6.3658      2.00001
     11       8.9123     -0.00000
     12       9.5759     -0.00000
     13       9.7860     -0.00000
     14      10.1762     -0.00000
     15      11.0035     -0.00000
     16      11.1454     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9138      2.00000
      2      -3.0195      2.00000
      3      -0.8098      2.00000
      4       1.0827      2.00000
      5       2.4929      2.00000
      6       3.2902      2.00000
      7       4.7398      2.00000
      8       4.8646      2.00000
      9       6.0332      2.00000
     10       6.6589      2.01477
     11       8.2772     -0.00000
     12       9.0748     -0.00000
     13       9.8100     -0.00000
     14      10.1972     -0.00000
     15      10.8103     -0.00000
     16      11.2314     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5864      2.00000
      2      -2.6907      2.00000
      3      -1.5520      2.00000
      4       0.3576      2.00000
      5       2.7878      2.00000
      6       3.2690      2.00000
      7       4.6727      2.00000
      8       5.5088      2.00000
      9       5.9191      2.00000
     10       6.8762      2.03477
     11       7.7050     -0.00006
     12       8.4343     -0.00000
     13       9.3992     -0.00000
     14      10.2135     -0.00000
     15      11.0380     -0.00000
     16      11.4452     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0507      2.00000
      2      -2.4612      2.00000
      3      -2.1519      2.00000
      4      -0.5518      2.00000
      5       3.2754      2.00000
      6       3.6963      2.00000
      7       4.6265      2.00000
      8       5.2968      2.00000
      9       5.5355      2.00000
     10       6.9138      1.95194
     11       7.1353      0.43524
     12       8.9122     -0.00000
     13       9.1383     -0.00000
     14       9.8720     -0.00000
     15      10.9086     -0.00000
     16      11.0825     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3273      2.00000
      2      -3.3273      2.00000
      3      -1.4238      2.00000
      4      -1.4238      2.00000
      5       3.9034      2.00000
      6       3.9034      2.00000
      7       4.5140      2.00000
      8       4.5140      2.00000
      9       6.0116      2.00000
     10       6.0116      2.00000
     11       8.0399     -0.00000
     12       8.0399     -0.00000
     13       9.9587     -0.00000
     14       9.9587     -0.00000
     15      10.4600     -0.00000
     16      10.4600     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6946      2.00000
      2      -2.7752      2.00000
      3      -1.3823      2.00000
      4       0.4313      2.00000
      5       2.6672      2.00000
      6       4.1074      2.00000
      7       4.5340      2.00000
      8       5.6927      2.00000
      9       5.7042      2.00000
     10       6.4476      2.00012
     11       8.3954     -0.00000
     12       8.4808     -0.00000
     13       9.3706     -0.00000
     14       9.8373     -0.00000
     15      10.1574     -0.00000
     16      11.2725     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5885      2.00000
      2      -2.6686      2.00000
      3      -1.4697      2.00000
      4       0.3611      2.00000
      5       2.7634      2.00000
      6       3.1356      2.00000
      7       4.7282      2.00000
      8       5.5218      2.00000
      9       5.9097      2.00000
     10       6.8048      2.06954
     11       7.6205     -0.00059
     12       8.3646     -0.00000
     13       9.4348     -0.00000
     14      10.1769     -0.00000
     15      10.8436     -0.00000
     16      11.5175     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2748      2.00000
      2      -2.3535      2.00000
      3      -1.7994      2.00000
      4       0.0743      2.00000
      5       2.5037      2.00000
      6       3.0516      2.00000
      7       4.0195      2.00000
      8       5.2299      2.00000
      9       5.3419      2.00000
     10       6.8343      2.06886
     11       7.3875     -0.04439
     12       9.2285     -0.00000
     13       9.7071     -0.00000
     14      10.4225     -0.00000
     15      11.2812     -0.00000
     16      11.8986     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7706      2.00000
      2      -2.4020      2.00000
      3      -1.8473      2.00000
      4      -0.4912      2.00000
      5       2.5146      2.00000
      6       3.4767      2.00000
      7       3.9769      2.00000
      8       4.0529      2.00000
      9       4.8019      2.00000
     10       5.6032      2.00000
     11       8.7519     -0.00000
     12      10.0722     -0.00000
     13      10.3398     -0.00000
     14      10.6364     -0.00000
     15      10.9904     -0.00000
     16      11.6199     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1161      2.00000
      2      -3.1161      2.00000
      3      -1.1931      2.00000
      4      -1.1931      2.00000
      5       3.0609      2.00000
      6       3.0609      2.00000
      7       4.0329      2.00000
      8       4.0329      2.00000
      9       4.7049      2.00000
     10       4.7049      2.00000
     11       9.9389     -0.00000
     12       9.9389     -0.00000
     13      10.4054     -0.00000
     14      10.4054     -0.00000
     15      11.3934     -0.00000
     16      11.3934     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1574      2.00000
      2      -2.3636      2.00000
      3      -2.2131      2.00000
      4      -0.5655      2.00000
      5       3.1453      2.00000
      6       4.7733      2.00000
      7       4.8150      2.00000
      8       5.3743      2.00000
      9       6.3972      2.00003
     10       7.0533      1.08825
     11       7.2025      0.08470
     12       7.3079     -0.07091
     13       8.5328     -0.00000
     14       8.9631     -0.00000
     15       9.9741     -0.00000
     16      10.8963     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0601      2.00000
      2      -2.3388      2.00000
      3      -2.1167      2.00000
      4      -0.5314      2.00000
      5       3.2226      2.00000
      6       3.4933      2.00000
      7       4.8997      2.00000
      8       5.2074      2.00000
      9       5.4743      2.00000
     10       6.8060      2.06976
     11       7.0535      1.08621
     12       8.6387     -0.00000
     13       9.0177     -0.00000
     14       9.9632     -0.00000
     15      10.5706     -0.00000
     16      10.8083     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7778      2.00000
      2      -2.3240      2.00000
      3      -1.8346      2.00000
      4      -0.4851      2.00000
      5       2.4019      2.00000
      6       3.4527      2.00000
      7       3.9923      2.00000
      8       4.0629      2.00000
      9       4.8714      2.00000
     10       5.5999      2.00000
     11       8.6277     -0.00000
     12      10.0232     -0.00000
     13      10.1672     -0.00000
     14      10.5226     -0.00000
     15      10.9120     -0.00000
     16      11.4487     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3474      2.00000
      2      -2.4711      2.00000
      3      -1.4056      2.00000
      4      -0.5827      2.00000
      5       1.9046      2.00000
      6       2.8219      2.00000
      7       3.4556      2.00000
      8       3.8054      2.00000
      9       4.4718      2.00000
     10       4.6978      2.00000
     11       9.7851     -0.00000
     12      10.1687     -0.00000
     13      10.3363     -0.00000
     14      11.2300     -0.00000
     15      11.3882     -0.00000
     16      12.0652     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8572      2.00000
      2      -2.8572      2.00000
      3      -0.9289      2.00000
      4      -0.9289      2.00000
      5       2.0822      2.00000
      6       2.0822      2.00000
      7       3.5755      2.00000
      8       3.5755      2.00000
      9       4.3681      2.00000
     10       4.3681      2.00000
     11       9.8939     -0.00000
     12       9.8939     -0.00000
     13      11.1778     -0.00000
     14      11.1778     -0.00000
     15      11.7075     -0.00000
     16      11.7075     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5847      2.00000
      2      -3.1046      2.00000
      3      -1.7309      2.00000
      4      -1.1899      2.00000
      5       3.7222      2.00000
      6       4.1692      2.00000
      7       5.4851      2.00000
      8       6.0880      2.00000
      9       6.1048      2.00000
     10       6.2979      2.00000
     11       7.0334      1.25347
     12       7.7150     -0.00004
     13       7.9413     -0.00000
     14       8.1574     -0.00000
     15      10.1309     -0.00000
     16      10.7491     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5011      2.00000
      2      -3.0389      2.00000
      3      -1.6443      2.00000
      4      -1.1217      2.00000
      5       3.7476      2.00000
      6       4.1156      2.00000
      7       4.2111      2.00000
      8       4.5789      2.00000
      9       5.7805      2.00000
     10       6.2506      2.00000
     11       7.6973     -0.00007
     12       8.0341     -0.00000
     13       9.3817     -0.00000
     14       9.7401     -0.00000
     15      10.2037     -0.00000
     16      10.7591     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2694      2.00000
      2      -2.8722      2.00000
      3      -1.4036      2.00000
      4      -0.9493      2.00000
      5       2.7746      2.00000
      6       3.1368      2.00000
      7       3.9263      2.00000
      8       4.3232      2.00000
      9       4.5271      2.00000
     10       4.8665      2.00000
     11       9.6457     -0.00000
     12       9.8693     -0.00000
     13      10.0829     -0.00000
     14      10.4769     -0.00000
     15      11.0416     -0.00000
     16      11.4088     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9608      2.00000
      2      -2.7109      2.00000
      3      -1.0792      2.00000
      4      -0.7878      2.00000
      5       1.9215      2.00000
      6       2.1530      2.00000
      7       3.4891      2.00000
      8       3.7694      2.00000
      9       4.3028      2.00000
     10       4.4563      2.00000
     11       9.6888     -0.00000
     12       9.8995     -0.00000
     13      10.9782     -0.00000
     14      11.1982     -0.00000
     15      11.5743     -0.00000
     16      11.7703     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7241      2.00000
      2      -2.7241      2.00000
      3      -0.8191      2.00000
      4      -0.8191      2.00000
      5       1.7001      2.00000
      6       1.7001      2.00000
      7       3.2837      2.00000
      8       3.2837      2.00000
      9       4.4330      2.00000
     10       4.4330      2.00000
     11       9.5708     -0.00000
     12       9.5708     -0.00000
     13      11.1570     -0.00000
     14      11.1570     -0.00000
     15      12.4747     -0.00000
     16      12.4747     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2      -2.4389      2.00000
      3      -2.3028      2.00000
      4      -0.4090      2.00000
      5       3.3344      2.00000
      6       4.5857      2.00000
      7       4.8211      2.00000
      8       5.3598      2.00000
      9       6.3039      2.00000
     10       6.9802      1.64336
     11       7.1002      0.69674
     12       7.2369     -0.01006
     13       8.6870     -0.00000
     14       9.1151     -0.00000
     15       9.6635     -0.00000
     16      11.3278     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0184      2.00000
      2      -2.4039      2.00000
      3      -2.2102      2.00000
      4      -0.3854      2.00000
      5       3.4083      2.00000
      6       3.5312      2.00000
      7       4.5898      2.00000
      8       5.1899      2.00000
      9       5.4041      2.00000
     10       6.8656      2.04829
     11       7.2086      0.06380
     12       8.5024     -0.00000
     13       8.9639     -0.00000
     14       9.6181     -0.00000
     15      10.7397     -0.00000
     16      11.1172     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7393      2.00000
      2      -2.3678      2.00000
      3      -1.9267      2.00000
      4      -0.3781      2.00000
      5       2.4236      2.00000
      6       3.5759      2.00000
      7       3.9703      2.00000
      8       3.9890      2.00000
      9       4.7404      2.00000
     10       5.7407      2.00000
     11       8.6927     -0.00000
     12       9.7559     -0.00000
     13      10.1758     -0.00000
     14      10.4324     -0.00000
     15      10.8191     -0.00000
     16      11.5999     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3164      2.00000
      2      -2.4845      2.00000
      3      -1.4825      2.00000
      4      -0.5492      2.00000
      5       1.8899      2.00000
      6       2.7542      2.00000
      7       3.4898      2.00000
      8       4.0120      2.00000
      9       4.5423      2.00000
     10       4.6260      2.00000
     11       9.7098     -0.00000
     12       9.9672     -0.00000
     13      10.4012     -0.00000
     14      10.9299     -0.00000
     15      11.5119     -0.00000
     16      12.0496     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8422      2.00000
      2      -2.8422      2.00000
      3      -0.9669      2.00000
      4      -0.9669      2.00000
      5       2.0342      2.00000
      6       2.0342      2.00000
      7       3.7312      2.00000
      8       3.7312      2.00000
      9       4.3653      2.00000
     10       4.3653      2.00000
     11       9.7339     -0.00000
     12       9.7339     -0.00000
     13      11.0157     -0.00000
     14      11.0157     -0.00000
     15      11.8398     -0.00000
     16      11.8398     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6646      2.00000
      2      -2.8482      2.00000
      3      -1.4460      2.00000
      4       0.5996      2.00000
      5       2.7975      2.00000
      6       4.1402      2.00000
      7       4.5842      2.00000
      8       5.3340      2.00000
      9       5.6427      2.00000
     10       6.4475      2.00012
     11       8.3053     -0.00000
     12       8.4325     -0.00000
     13       9.0754     -0.00000
     14      10.0233     -0.00000
     15      10.3998     -0.00000
     16      11.3452     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5590      2.00000
      2      -2.7406      2.00000
      3      -1.5234      2.00000
      4       0.5027      2.00000
      5       2.8932      2.00000
      6       3.1480      2.00000
      7       4.6583      2.00000
      8       5.3868      2.00000
      9       5.9100      2.00000
     10       6.7173      2.03432
     11       7.5225     -0.00553
     12       8.5534     -0.00000
     13       9.2146     -0.00000
     14      10.0745     -0.00000
     15      10.9582     -0.00000
     16      11.6499     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2469      2.00000
      2      -2.4219      2.00000
      3      -1.8258      2.00000
      4       0.1430      2.00000
      5       2.4807      2.00000
      6       3.1713      2.00000
      7       4.0790      2.00000
      8       5.1608      2.00000
      9       5.2005      2.00000
     10       7.0346      1.24386
     11       7.4629     -0.01620
     12       9.0434     -0.00000
     13       9.4723     -0.00000
     14      10.3596     -0.00000
     15      11.2872     -0.00000
     16      12.0568     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7460      2.00000
      2      -2.4007      2.00000
      3      -1.9076      2.00000
      4      -0.4945      2.00000
      5       2.4541      2.00000
      6       3.5643      2.00000
      7       3.9975      2.00000
      8       4.1622      2.00000
      9       4.7359      2.00000
     10       5.7773      2.00000
     11       8.8527     -0.00000
     12       9.8359     -0.00000
     13      10.1730     -0.00000
     14      10.3952     -0.00000
     15      11.1025     -0.00000
     16      11.5061     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0990      2.00000
      2      -3.0990      2.00000
      3      -1.2357      2.00000
      4      -1.2357      2.00000
      5       2.9798      2.00000
      6       2.9798      2.00000
      7       4.1831      2.00000
      8       4.1831      2.00000
      9       4.7902      2.00000
     10       4.7902      2.00000
     11       9.9660     -0.00000
     12       9.9660     -0.00000
     13      10.2929     -0.00000
     14      10.2929     -0.00000
     15      11.1325     -0.00000
     16      11.1325     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0085      2.00000
      2      -3.1669      2.00000
      3      -0.5656      2.00000
      4       1.4880      2.00000
      5       2.4606      2.00000
      6       3.7161      2.00000
      7       4.0924      2.00000
      8       5.2353      2.00000
      9       5.4051      2.00000
     10       6.3469      2.00000
     11       8.8184     -0.00000
     12       9.5103     -0.00000
     13       9.6988     -0.00000
     14      10.1885     -0.00000
     15      11.2054     -0.00000
     16      11.3231     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8987      2.00000
      2      -3.0561      2.00000
      3      -0.8416      2.00000
      4       1.1695      2.00000
      5       2.5565      2.00000
      6       3.2646      2.00000
      7       4.8195      2.00000
      8       4.9133      2.00000
      9       5.8013      2.00000
     10       6.6277      2.00856
     11       8.1964     -0.00000
     12       8.9217     -0.00000
     13      10.0530     -0.00000
     14      10.2343     -0.00000
     15      10.8209     -0.00000
     16      11.2655     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5719      2.00000
      2      -2.7258      2.00000
      3      -1.5610      2.00000
      4       0.3806      2.00000
      5       2.8545      2.00000
      6       3.1956      2.00000
      7       4.8783      2.00000
      8       5.3952      2.00000
      9       5.9884      2.00000
     10       6.7752      2.06021
     11       7.5619     -0.00241
     12       8.6325     -0.00000
     13       9.2698     -0.00000
     14      10.3339     -0.00000
     15      10.8753     -0.00000
     16      11.4649     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0376      2.00000
      2      -2.4568      2.00000
      3      -2.1839      2.00000
      4      -0.5624      2.00000
      5       3.3397      2.00000
      6       3.5952      2.00000
      7       4.7304      2.00000
      8       5.3879      2.00000
      9       5.4380      2.00000
     10       7.0747      0.90686
     11       7.3031     -0.07067
     12       8.6754     -0.00000
     13       9.2277     -0.00000
     14       9.8012     -0.00000
     15      10.6297     -0.00000
     16      10.9551     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3170      2.00000
      2      -3.3170      2.00000
      3      -1.4491      2.00000
      4      -1.4491      2.00000
      5       3.9415      2.00000
      6       3.9415      2.00000
      7       4.4313      2.00000
      8       4.4313      2.00000
      9       6.2116      2.00000
     10       6.2116      2.00000
     11       8.1596     -0.00000
     12       8.1596     -0.00000
     13       9.6726     -0.00000
     14       9.6726     -0.00000
     15      10.3766     -0.00000
     16      10.3766     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7082      2.00000
      2      -4.0248      2.00000
      3       0.2795      2.00000
      4       0.9962      2.00000
      5       3.9519      2.00000
      6       4.0504      2.00000
      7       4.1974      2.00000
      8       4.5330      2.00000
      9       4.7292      2.00000
     10       6.3229      2.00000
     11       8.4025     -0.00000
     12       9.6737     -0.00000
     13      10.3125     -0.00000
     14      10.6419     -0.00000
     15      10.9176     -0.00000
     16      10.9310     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5971      2.00000
      2      -3.9136      2.00000
      3      -0.1487      2.00000
      4       0.5590      2.00000
      5       4.1472      2.00000
      6       4.2371      2.00000
      7       4.3715      2.00000
      8       4.8126      2.00000
      9       4.9483      2.00000
     10       6.4275      2.00007
     11       8.1412     -0.00000
     12       9.8340     -0.00000
     13      10.2142     -0.00000
     14      10.3324     -0.00000
     15      10.5083     -0.00000
     16      10.5341     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2658      2.00000
      2      -3.5819      2.00000
      3      -1.0697      2.00000
      4      -0.3732      2.00000
      5       4.4568      2.00000
      6       4.6870      2.00000
      7       4.9712      2.00000
      8       5.2960      2.00000
      9       5.6195      2.00000
     10       6.7281      2.03904
     11       7.5013     -0.00832
     12       8.7542     -0.00000
     13       9.1189     -0.00000
     14       9.3561     -0.00000
     15       9.6850     -0.00000
     16       9.8256     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7212      2.00000
      2      -3.0365      2.00000
      3      -2.0712      2.00000
      4      -1.3813      2.00000
      5       4.9550      2.00000
      6       5.3097      2.00000
      7       5.7076      2.00000
      8       6.0006      2.00000
      9       6.2342      2.00000
     10       6.8920      2.00705
     11       7.1524      0.32484
     12       7.5152     -0.00639
     13       8.0206     -0.00000
     14       8.1512     -0.00000
     15       8.6621     -0.00000
     16       8.8686     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9790      2.00000
      2      -2.9790      2.00000
      3      -2.2923      2.00000
      4      -2.2923      2.00000
      5       5.5427      2.00000
      6       5.5427      2.00000
      7       6.3040      2.00000
      8       6.3040      2.00000
      9       6.5999      2.00500
     10       6.5999      2.00500
     11       7.0558      1.06724
     12       7.0558      1.06724
     13       7.6500     -0.00027
     14       7.6500     -0.00027
     15       8.1179     -0.00000
     16       8.1179     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6092      2.00000
      2      -3.8920      2.00000
      3      -0.0641      2.00000
      4       0.5375      2.00000
      5       4.0773      2.00000
      6       4.1090      2.00000
      7       4.3908      2.00000
      8       4.6931      2.00000
      9       5.0198      2.00000
     10       6.4907      2.00039
     11       8.2927     -0.00000
     12       9.9042     -0.00000
     13      10.2067     -0.00000
     14      10.2441     -0.00000
     15      10.3937     -0.00000
     16      10.5851     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4990      2.00000
      2      -3.7821      2.00000
      3      -0.3634      2.00000
      4       0.2677      2.00000
      5       3.6606      2.00000
      6       4.1596      2.00000
      7       4.2336      2.00000
      8       5.1880      2.00000
      9       5.8982      2.00000
     10       6.5889      2.00399
     11       8.0828     -0.00000
     12       8.7749     -0.00000
     13       9.1468     -0.00000
     14      10.0584     -0.00000
     15      10.5463     -0.00000
     16      11.1611     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1711      2.00000
      2      -3.4550      2.00000
      3      -1.1198      2.00000
      4      -0.4438      2.00000
      5       3.6629      2.00000
      6       4.0896      2.00000
      7       4.5319      2.00000
      8       6.1694      2.00000
      9       6.7652      2.05596
     10       6.8608      2.05320
     11       7.4316     -0.02592
     12       7.6504     -0.00027
     13       7.8059     -0.00000
     14       9.5810     -0.00000
     15      10.5516     -0.00000
     16      11.3563     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6342      2.00000
      2      -2.9201      2.00000
      3      -2.0376      2.00000
      4      -1.3376      2.00000
      5       4.1105      2.00000
      6       4.4947      2.00000
      7       5.0024      2.00000
      8       5.9293      2.00000
      9       6.3637      2.00001
     10       6.5437      2.00146
     11       7.3010     -0.07043
     12       7.5194     -0.00588
     13       8.2809     -0.00000
     14       8.9218     -0.00000
     15       9.5093     -0.00000
     16      10.4149     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9086      2.00000
      2      -2.9086      2.00000
      3      -2.1984      2.00000
      4      -2.1984      2.00000
      5       4.8693      2.00000
      6       4.8693      2.00000
      7       5.1921      2.00000
      8       5.1921      2.00000
      9       5.8818      2.00000
     10       5.8818      2.00000
     11       7.9696     -0.00000
     12       7.9696     -0.00000
     13       8.5260     -0.00000
     14       8.5260     -0.00000
     15       9.3481     -0.00000
     16       9.3481     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2864      2.00000
      2      -3.5367      2.00000
      3      -0.9255      2.00000
      4      -0.3719      2.00000
      5       4.3756      2.00000
      6       4.4794      2.00000
      7       4.8933      2.00000
      8       5.1309      2.00000
      9       5.5923      2.00000
     10       6.8475      2.06328
     11       7.7592     -0.00001
     12       8.8220     -0.00000
     13       9.0348     -0.00000
     14       9.2245     -0.00000
     15       9.4389     -0.00000
     16       9.5546     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1800      2.00000
      2      -3.4310      2.00000
      3      -1.0171      2.00000
      4      -0.4418      2.00000
      5       3.4992      2.00000
      6       4.1135      2.00000
      7       4.4781      2.00000
      8       6.1167      2.00000
      9       6.7521      2.04999
     10       6.8512      2.06095
     11       7.3785     -0.04857
     12       7.7373     -0.00002
     13       7.7782     -0.00001
     14       9.4887     -0.00000
     15      10.5850     -0.00000
     16      10.9559     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8652      2.00000
      2      -3.1187      2.00000
      3      -1.3594      2.00000
      4      -0.7246      2.00000
      5       2.8817      2.00000
      6       3.4105      2.00000
      7       4.7391      2.00000
      8       5.6960      2.00000
      9       6.1757      2.00000
     10       7.0272      1.30337
     11       7.3083     -0.07091
     12       7.7473     -0.00001
     13       8.6519     -0.00000
     14       9.3559     -0.00000
     15      11.6377     -0.00000
     16      11.9215     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3586      2.00000
      2      -2.6182      2.00000
      3      -1.9761      2.00000
      4      -1.2817      2.00000
      5       2.9161      2.00000
      6       3.3780      2.00000
      7       4.4233      2.00000
      8       4.7720      2.00000
      9       5.4238      2.00000
     10       6.5516      2.00176
     11       7.7341     -0.00002
     12       8.6210     -0.00000
     13       9.3260     -0.00000
     14      10.0595     -0.00000
     15      11.3171     -0.00000
     16      12.0205     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6995      2.00000
      2      -2.6995      2.00000
      3      -1.9726      2.00000
      4      -1.9726      2.00000
      5       3.4843      2.00000
      6       3.4843      2.00000
      7       3.9111      2.00000
      8       3.9111      2.00000
      9       5.9256      2.00000
     10       5.9256      2.00000
     11       8.2513     -0.00000
     12       8.2513     -0.00000
     13      10.3474     -0.00000
     14      10.3474     -0.00000
     15      11.2159     -0.00000
     16      11.2159     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7547      2.00000
      2      -2.9780      2.00000
      3      -1.9083      2.00000
      4      -1.3533      2.00000
      5       4.8325      2.00000
      6       5.1400      2.00000
      7       5.5447      2.00000
      8       5.8240      2.00000
      9       6.2128      2.00000
     10       7.1068      0.64450
     11       7.2165      0.03961
     12       7.4732     -0.01368
     13       7.9140     -0.00000
     14       7.9846     -0.00000
     15       8.3530     -0.00000
     16       8.7476     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6567      2.00000
      2      -2.8815      2.00000
      3      -1.8863      2.00000
      4      -1.3213      2.00000
      5       3.8523      2.00000
      6       4.5408      2.00000
      7       4.9101      2.00000
      8       5.8632      2.00000
      9       6.3715      2.00001
     10       6.6759      2.01937
     11       7.1999      0.09398
     12       7.6050     -0.00088
     13       8.0025     -0.00000
     14       8.7984     -0.00000
     15       9.5396     -0.00000
     16       9.9423     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3723      2.00000
      2      -2.6026      2.00000
      3      -1.8787      2.00000
      4      -1.2787      2.00000
      5       2.7690      2.00000
      6       3.4078      2.00000
      7       4.3842      2.00000
      8       4.7635      2.00000
      9       5.3830      2.00000
     10       6.7040      2.02896
     11       7.7826     -0.00000
     12       8.5202     -0.00000
     13       9.1897     -0.00000
     14       9.9114     -0.00000
     15      11.3176     -0.00000
     16      11.5827     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9374      2.00000
      2      -2.1818      2.00000
      3      -2.0379      2.00000
      4      -1.3754      2.00000
      5       2.2786      2.00000
      6       2.8382      2.00000
      7       3.2389      2.00000
      8       3.7013      2.00000
      9       5.6700      2.00000
     10       6.4941      2.00043
     11       8.1093     -0.00000
     12       8.6102     -0.00000
     13      10.7595     -0.00000
     14      11.5340     -0.00000
     15      11.6132     -0.00000
     16      12.3983     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4383      2.00000
      2      -2.4383      2.00000
      3      -1.7147      2.00000
      4      -1.7147      2.00000
      5       2.4776      2.00000
      6       2.4776      2.00000
      7       2.9756      2.00000
      8       2.9756      2.00000
      9       6.1087      2.00000
     10       6.1087      2.00000
     11       8.4274     -0.00000
     12       8.4274     -0.00000
     13      11.7689     -0.00000
     14      11.7689     -0.00000
     15      12.0140     -0.00000
     16      12.0140     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1667      2.00000
      2      -2.6862      2.00000
      3      -2.4855      2.00000
      4      -1.9714      2.00000
      5       5.3658      2.00000
      6       5.8394      2.00000
      7       5.8666      2.00000
      8       6.3895      2.00002
      9       6.5195      2.00082
     10       6.5423      2.00142
     11       6.6484      2.01238
     12       7.1070      0.64300
     13       7.2198      0.03028
     14       7.3884     -0.04399
     15       7.9679     -0.00000
     16       8.4978     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0826      2.00000
      2      -2.6183      2.00000
      3      -2.4028      2.00000
      4      -1.9055      2.00000
      5       4.4591      2.00000
      6       4.8810      2.00000
      7       5.0231      2.00000
      8       5.4042      2.00000
      9       5.7573      2.00000
     10       6.1269      2.00000
     11       7.6908     -0.00009
     12       7.9942     -0.00000
     13       8.3290     -0.00000
     14       8.7102     -0.00000
     15       8.8177     -0.00000
     16       9.1931     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8494      2.00000
      2      -2.4466      2.00000
      3      -2.1718      2.00000
      4      -1.7391      2.00000
      5       3.1569      2.00000
      6       3.5226      2.00000
      7       3.7592      2.00000
      8       4.1532      2.00000
      9       5.7936      2.00000
     10       6.1983      2.00000
     11       7.9755     -0.00000
     12       8.4331     -0.00000
     13      10.1048     -0.00000
     14      10.4280     -0.00000
     15      10.6819     -0.00000
     16      11.0269     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5381      2.00000
      2      -2.2825      2.00000
      3      -1.8579      2.00000
      4      -1.5820      2.00000
      5       2.2931      2.00000
      6       2.5292      2.00000
      7       2.8884      2.00000
      8       3.1446      2.00000
      9       6.0327      2.00000
     10       6.2792      2.00000
     11       8.2411     -0.00000
     12       8.5241     -0.00000
     13      11.4501     -0.00000
     14      11.7237     -0.00000
     15      11.8989     -0.00000
     16      12.1168     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2978      2.00000
      2      -2.2978      2.00000
      3      -1.6076      2.00000
      4      -1.6076      2.00000
      5       2.0671      2.00000
      6       2.0671      2.00000
      7       2.6650      2.00000
      8       2.6650      2.00000
      9       6.2307      2.00000
     10       6.2307      2.00000
     11       8.4564     -0.00000
     12       8.4564     -0.00000
     13      11.3471     -0.00000
     14      11.3471     -0.00000
     15      12.7709      0.00000
     16      12.7709      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6742      2.00000
      2      -3.0880      2.00000
      3      -2.0248      2.00000
      4      -1.1918      2.00000
      5       5.0962      2.00000
      6       5.2278      2.00000
      7       5.6396      2.00000
      8       5.7126      2.00000
      9       5.9773      2.00000
     10       6.8081      2.07009
     11       7.0141      1.40584
     12       7.3332     -0.06702
     13       7.7100     -0.00005
     14       8.0959     -0.00000
     15       8.5743     -0.00000
     16       9.2250     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5779      2.00000
      2      -2.9892      2.00000
      3      -1.9947      2.00000
      4      -1.1710      2.00000
      5       3.9285      2.00000
      6       4.4263      2.00000
      7       5.1557      2.00000
      8       5.7889      2.00000
      9       6.3659      2.00001
     10       6.5381      2.00128
     11       7.2140      0.04706
     12       7.2865     -0.06653
     13       7.9095     -0.00000
     14       9.2105     -0.00000
     15       9.3700     -0.00000
     16      10.1663     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2995      2.00000
      2      -2.7022      2.00000
      3      -1.9577      2.00000
      4      -1.1688      2.00000
      5       2.8034      2.00000
      6       3.3560      2.00000
      7       4.2465      2.00000
      8       4.9977      2.00000
      9       5.5881      2.00000
     10       6.4520      2.00013
     11       7.4836     -0.01144
     12       8.6801     -0.00000
     13       9.4900     -0.00000
     14       9.7002     -0.00000
     15      11.1727     -0.00000
     16      11.8089     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8786      2.00000
      2      -2.2621      2.00000
      3      -2.0632      2.00000
      4      -1.3407      2.00000
      5       2.2491      2.00000
      6       2.8755      2.00000
      7       3.1175      2.00000
      8       3.8760      2.00000
      9       5.8528      2.00000
     10       6.4030      2.00003
     11       7.8726     -0.00000
     12       8.6982     -0.00000
     13      10.9659     -0.00000
     14      11.2659     -0.00000
     15      11.4880     -0.00000
     16      12.1439     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4099      2.00000
      2      -2.4099      2.00000
      3      -1.7538      2.00000
      4      -1.7538      2.00000
      5       2.3885      2.00000
      6       2.3885      2.00000
      7       3.0989      2.00000
      8       3.0989      2.00000
      9       6.1831      2.00000
     10       6.1831      2.00000
     11       8.3222     -0.00000
     12       8.3222     -0.00000
     13      11.4497     -0.00000
     14      11.4497     -0.00000
     15      12.2268     -0.00000
     16      12.2268     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2300      2.00000
      2      -3.6136      2.00000
      3      -1.0476      2.00000
      4      -0.2025      2.00000
      5       4.5393      2.00000
      6       4.5628      2.00000
      7       4.9806      2.00000
      8       5.0555      2.00000
      9       5.4607      2.00000
     10       6.6153      2.00677
     11       7.4078     -0.03535
     12       8.6544     -0.00000
     13       8.8324     -0.00000
     14       9.4422     -0.00000
     15       9.7119     -0.00000
     16      10.0011     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1244      2.00000
      2      -3.5067      2.00000
      3      -1.1202      2.00000
      4      -0.2988      2.00000
      5       3.5210      2.00000
      6       4.0763      2.00000
      7       4.6732      2.00000
      8       6.2423      2.00000
      9       6.5639      2.00232
     10       6.6664      2.01669
     11       7.1372      0.42228
     12       7.4818     -0.01181
     13       7.9915     -0.00000
     14       9.8812     -0.00000
     15      10.4269     -0.00000
     16      11.1790     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8125      2.00000
      2      -3.1906      2.00000
      3      -1.4103      2.00000
      4      -0.6543      2.00000
      5       2.8312      2.00000
      6       3.4776      2.00000
      7       4.8925      2.00000
      8       5.5942      2.00000
      9       6.3595      2.00001
     10       6.8699      2.04320
     11       7.1130      0.59706
     12       7.8160     -0.00000
     13       8.4906     -0.00000
     14       9.5559     -0.00000
     15      11.6509     -0.00000
     16      11.8687     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3123      2.00000
      2      -2.6812      2.00000
      3      -1.9740      2.00000
      4      -1.2848      2.00000
      5       2.8006      2.00000
      6       3.5368      2.00000
      7       4.2527      2.00000
      8       5.0280      2.00000
      9       5.5517      2.00000
     10       6.5313      2.00109
     11       7.5407     -0.00382
     12       8.6213     -0.00000
     13       9.5531     -0.00000
     14       9.7652     -0.00000
     15      11.5015     -0.00000
     16      11.6750     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6672      2.00000
      2      -2.6672      2.00000
      3      -2.0168      2.00000
      4      -2.0168      2.00000
      5       3.3321      2.00000
      6       3.3321      2.00000
      7       4.1239      2.00000
      8       4.1239      2.00000
      9       6.0108      2.00000
     10       6.0108      2.00000
     11       8.1221     -0.00000
     12       8.1221     -0.00000
     13      10.5961     -0.00000
     14      10.5961     -0.00000
     15      10.8805     -0.00000
     16      10.8805     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5805      2.00000
      2      -3.9310      2.00000
      3      -0.1536      2.00000
      4       0.6637      2.00000
      5       4.1074      2.00000
      6       4.2006      2.00000
      7       4.4469      2.00000
      8       4.6554      2.00000
      9       4.9429      2.00000
     10       6.3668      2.00001
     11       8.0648     -0.00000
     12       9.8667     -0.00000
     13      10.0426     -0.00000
     14      10.4651     -0.00000
     15      10.5192     -0.00000
     16      10.6572     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4707      2.00000
      2      -3.8206      2.00000
      3      -0.4245      2.00000
      4       0.3531      2.00000
      5       3.6098      2.00000
      6       4.2329      2.00000
      7       4.3217      2.00000
      8       5.3160      2.00000
      9       5.7324      2.00000
     10       6.4676      2.00021
     11       7.9069     -0.00000
     12       8.5647     -0.00000
     13       9.4281     -0.00000
     14      10.2464     -0.00000
     15      10.6581     -0.00000
     16      11.0876     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1439      2.00000
      2      -3.4920      2.00000
      3      -1.1369      2.00000
      4      -0.4202      2.00000
      5       3.5332      2.00000
      6       4.2750      2.00000
      7       4.6094      2.00000
      8       6.3631      2.00001
      9       6.6087      2.00596
     10       6.7209      2.03586
     11       7.1975      0.10305
     12       7.5371     -0.00411
     13       8.0797     -0.00000
     14       9.6537     -0.00000
     15      10.7664     -0.00000
     16      11.0848     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6096      2.00000
      2      -2.9536      2.00000
      3      -2.0297      2.00000
      4      -1.3485      2.00000
      5       3.9383      2.00000
      6       4.7428      2.00000
      7       5.0489      2.00000
      8       5.8138      2.00000
      9       6.4972      2.00046
     10       6.6015      2.00516
     11       7.3578     -0.05789
     12       7.5105     -0.00699
     13       8.0660     -0.00000
     14       8.9043     -0.00000
     15       9.7657     -0.00000
     16      10.0807     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8892      2.00000
      2      -2.8892      2.00000
      3      -2.2248      2.00000
      4      -2.2248      2.00000
      5       4.6799      2.00000
      6       4.6799      2.00000
      7       5.4550      2.00000
      8       5.4550      2.00000
      9       5.9283      2.00000
     10       5.9283      2.00000
     11       7.9112     -0.00000
     12       7.9112     -0.00000
     13       8.7568     -0.00000
     14       8.7568     -0.00000
     15       9.0205     -0.00000
     16       9.0205     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.629 -67.066   0.012  -0.000  -0.000   0.019  -0.001  -0.000
-67.066 115.918  -0.020   0.001   0.000  -0.031   0.001   0.000
  0.012  -0.020   9.160  -0.000   0.000  14.588  -0.000   0.000
 -0.000   0.001  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000   0.000  -0.000   9.161   0.000  -0.000  14.588
  0.019  -0.031  14.588  -0.000   0.000  23.240  -0.000   0.000
 -0.001   0.001  -0.000  14.588  -0.000  -0.000  23.241  -0.000
 -0.000   0.000   0.000  -0.000  14.588   0.000  -0.000  23.241
  0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.000   0.000   0.001  -0.000   0.000   0.002  -0.000
  0.000  -0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.007  -0.041   0.008   0.000   0.008  -0.002   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.007   0.006   0.018  -0.001   0.000  -0.005   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.041   0.018   2.608   0.014  -0.000  -0.654  -0.008   0.000   0.000  -0.003  -0.005   0.000  -0.002
  0.008  -0.001   0.014   2.575   0.000  -0.008  -0.647   0.000   0.000   0.029   0.007   0.000  -0.003
  0.000  -0.000   0.000  -0.000   2.624   0.000   0.000  -0.668   0.036   0.000   0.000  -0.009   0.000
  0.008  -0.005  -0.654  -0.008   0.000   0.195   0.003   0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.000  -0.008  -0.647   0.000   0.003   0.193   0.000   0.000  -0.007  -0.002   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.668   0.000   0.000   0.201  -0.010  -0.000   0.000   0.002   0.000
  0.000   0.000   0.000  -0.000   0.036   0.000   0.000  -0.010   0.022   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.003   0.029   0.000   0.001  -0.007   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.002   0.000  -0.005   0.007   0.000   0.001  -0.002   0.000   0.000   0.003   0.022   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.003   0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1099: real time    0.1099
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95281    -7.95281    -7.95281
  Ewald    -216.89626  -220.79745  -220.00308     0.00000     2.73838    -0.00000
  Hartree     7.36216     6.47928     7.01685    -0.00000     0.49916    -0.00000
  E(xc)     -80.02449   -80.03193   -80.04494    -0.00000     0.02914     0.00000
  Local     -98.43977   -93.89347   -96.01804     0.00000    -2.88484    -0.00000
  n-local   330.46674   330.32524   330.58792    -0.09463    -0.10413    -1.46391
  augment   -68.31443   -68.37794   -68.46326    -0.00000     0.11261    -0.00000
  Kinetic   133.72740   134.32729   135.08226     1.04335    -0.69497     0.06598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07145     0.07821     0.20490     0.00000    -0.30464     0.00000
  in kB      -0.95474     1.04501     2.73786     0.00000    -4.07055     0.00000
  external pressure =        0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.91
      direct lattice vectors                 reciprocal lattice vectors
     4.442079647  0.000000000  0.000000000     0.225119782  0.000000000  0.000000000
     0.000000000  4.343686951 -0.363777874     0.000000000  0.227938067 -0.027237476
     0.000000000  0.735232618  6.152827996     0.000000000  0.013476539  0.160916510

  length of vectors
     4.442079647  4.358893285  6.196600629     0.225119782  0.229559671  0.161479845


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.341E-13 0.333E+01 0.198E+01   -.527E-14 -.498E+01 -.182E+01   0.000E+00 0.162E+01 -.256E+00   -.110E-14 -.276E-03 -.237E-03
   -.148E-13 -.157E+01 0.334E+01   0.638E-14 0.199E+01 -.389E+01   -.694E-17 -.288E+00 0.521E+00   0.574E-15 0.204E-03 -.318E-03
   -.340E-13 0.157E+01 -.334E+01   0.161E-14 -.199E+01 0.389E+01   0.694E-17 0.288E+00 -.521E+00   -.104E-14 -.204E-03 0.318E-03
   -.172E-13 -.333E+01 -.198E+01   -.208E-14 0.498E+01 0.182E+01   0.000E+00 -.162E+01 0.256E+00   0.541E-15 0.276E-03 0.237E-03
 -----------------------------------------------------------------------------------------------
   -.100E-12 0.176E-05 0.155E-04   0.636E-15 0.000E+00 0.444E-15   0.000E+00 -.222E-15 0.000E+00   -.103E-14 0.114E-10 0.137E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.33156      3.70400      4.42212        -0.000000     -0.034824     -0.104757
      1.11052      1.43011      4.50940         0.000000      0.130521     -0.028967
      3.33156      3.64881      1.27965        -0.000000     -0.130521      0.028967
      1.11052      1.37492      1.36693        -0.000000      0.034824      0.104757
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.33404266 eV

  energy  without entropy=      -16.33594560  energy(sigma->0) =      -16.33467697
 
 d Force = 0.1033337E-02[ 0.102E-02, 0.105E-02]  d Energy = 0.2415154E-02-0.138E-02
 d Force = 0.2308586E-01[ 0.224E-01, 0.237E-01]  d Ewald  =-0.4142522E+00 0.437E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002415  1 .order   -0.002426   -0.002600   -0.002251
  (g-gl).g =-0.101E-02      g.g   = 0.732E-02  gl.gl    = 0.252E-01
 g(Force)  = 0.309E-02   g(Stress)= 0.423E-02 ortho     = 0.301E-04
 gamma     =  -0.04009
 trial     =   0.35542
 opt step  =   1.42167  (harmonic =   2.65449) maximal distance =0.00969712
 next E    =   -16.341335   (d E  =  -0.00971)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.3076: real time    4.3666


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0079
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.9002: real time    0.9014
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9147: real time    0.9209

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.6008801E-02  (-0.1490183E-01)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1895608 magnetization 

 Broyden mixing:
  rms(total) = 0.17600E-01    rms(broyden)= 0.17599E-01
  rms(prec ) = 0.32588E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.90687511
  Ewald energy   TEWEN  =      -656.45906740
  -Hartree energ DENC   =       -20.77387368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53425309
  PAW double counting   =      1136.08245696     -920.45639593
  entropy T*S    EENTRO =         0.00209384
  eigenvalues    EBANDS =        36.90307943
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34005143 eV

  energy without entropy =      -16.34214528  energy(sigma->0) =      -16.34074938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0101: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9388: real time    0.9400
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9606: real time    0.9621

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.3903178E-03  (-0.5226680E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1912161 magnetization 

 Broyden mixing:
  rms(total) = 0.11289E-01    rms(broyden)= 0.11289E-01
  rms(prec ) = 0.20333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7733
  1.7733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.90687511
  Ewald energy   TEWEN  =      -656.45906740
  -Hartree energ DENC   =       -20.87083621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.54594668
  PAW double counting   =      1132.68932970     -917.06212658
  entropy T*S    EENTRO =         0.00209118
  eigenvalues    EBANDS =        37.01098643
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33966112 eV

  energy without entropy =      -16.34175230  energy(sigma->0) =      -16.34035818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9817: real time    0.9872
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    1.0095

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.4881630E-03  (-0.9296010E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1880986 magnetization 

 Broyden mixing:
  rms(total) = 0.23941E-02    rms(broyden)= 0.23941E-02
  rms(prec ) = 0.30532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5331
  0.9196  2.1467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.90687511
  Ewald energy   TEWEN  =      -656.45906740
  -Hartree energ DENC   =       -21.00388778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.56554887
  PAW double counting   =      1124.81564707     -909.18685894
  entropy T*S    EENTRO =         0.00208618
  eigenvalues    EBANDS =        37.16254833
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33917295 eV

  energy without entropy =      -16.34125913  energy(sigma->0) =      -16.33986835


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9673: real time    0.9764
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9810: real time    0.9987

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.1335109E-06  (-0.3698601E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1877124 magnetization 

 Broyden mixing:
  rms(total) = 0.18434E-02    rms(broyden)= 0.18434E-02
  rms(prec ) = 0.20537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8651
  1.0002  2.2975  2.2975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.90687511
  Ewald energy   TEWEN  =      -656.45906740
  -Hartree energ DENC   =       -21.01184371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.56717985
  PAW double counting   =      1125.53583158     -909.90527151
  entropy T*S    EENTRO =         0.00208566
  eigenvalues    EBANDS =        37.17036370
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33917309 eV

  energy without entropy =      -16.34125875  energy(sigma->0) =      -16.33986831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6727: real time    0.7120
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6774: real time    0.7258

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.4248127E-06  (-0.2333681E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1877124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.90687511
  Ewald energy   TEWEN  =      -656.45906740
  -Hartree energ DENC   =       -21.01378522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.56774312
  PAW double counting   =      1127.62030480     -911.98711423
  entropy T*S    EENTRO =         0.00208529
  eigenvalues    EBANDS =        37.17023793
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.33917351 eV

  energy without entropy =      -16.34125880  energy(sigma->0) =      -16.33986861


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9155       2 -85.9492       3 -85.9492       4 -85.9155
 
 
 
 E-fermi :   6.9935     XC(G=0):  -9.5812     alpha+bet :-11.8733


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      2.00000
      2      -2.9247      2.00000
      3      -0.3524      2.00000
      4       1.4781      2.00000
      5       2.3190      2.00000
      6       3.4165      2.00000
      7       3.7700      2.00000
      8       5.3135      2.00000
      9       5.3199      2.00000
     10       5.6204      2.00000
     11       9.1941     -0.00000
     12      10.2182     -0.00000
     13      10.3429     -0.00000
     14      10.3951     -0.00000
     15      11.2358     -0.00000
     16      11.7769     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1899      2.00000
      2      -2.8126      2.00000
      3      -0.7691      2.00000
      4       1.5275      2.00000
      5       1.8993      2.00000
      6       3.7261      2.00000
      7       3.8486      2.00000
      8       5.2296      2.00000
      9       5.6316      2.00000
     10       5.7753      2.00000
     11       9.3472     -0.00000
     12       9.6789     -0.00000
     13       9.8887     -0.00000
     14      10.3469     -0.00000
     15      11.1716     -0.00000
     16      11.4306     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8587      2.00000
      2      -2.4780      2.00000
      3      -1.6758      2.00000
      4       0.7944      2.00000
      5       1.9546      2.00000
      6       4.2112      2.00000
      7       4.3857      2.00000
      8       4.6690      2.00000
      9       6.0467      2.00000
     10       6.6187      2.02348
     11       8.2043     -0.00000
     12       8.4590     -0.00000
     13      10.1603     -0.00000
     14      10.6382     -0.00000
     15      10.6906     -0.00000
     16      10.9309     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3147      2.00000
      2      -2.6698      2.00000
      3      -1.9265      2.00000
      4      -0.2410      2.00000
      5       2.4520      2.00000
      6       3.8966      2.00000
      7       4.8551      2.00000
      8       5.1740      2.00000
      9       6.7211      2.06611
     10       6.9652      1.23751
     11       7.2054     -0.06050
     12       7.5385     -0.00080
     13       8.9291     -0.00000
     14       9.6072     -0.00000
     15      11.0984     -0.00000
     16      11.9176     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5739      2.00000
      2      -3.5739      2.00000
      3      -1.1713      2.00000
      4      -1.1713      2.00000
      5       3.1212      2.00000
      6       3.1212      2.00000
      7       5.6847      2.00000
      8       5.6847      2.00000
      9       6.2193      2.00000
     10       6.2193      2.00000
     11       7.6589     -0.00003
     12       7.6589     -0.00003
     13       8.6067     -0.00000
     14       8.6067     -0.00000
     15      11.6183     -0.00000
     16      11.6183     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1883      2.00000
      2      -2.8116      2.00000
      3      -0.7379      2.00000
      4       1.5410      2.00000
      5       1.9254      2.00000
      6       3.5558      2.00000
      7       3.9445      2.00000
      8       5.2724      2.00000
      9       5.4631      2.00000
     10       5.8440      2.00000
     11       9.3696     -0.00000
     12       9.5448     -0.00000
     13       9.9945     -0.00000
     14      10.3443     -0.00000
     15      11.1317     -0.00000
     16      11.6265     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0784      2.00000
      2      -2.7004      2.00000
      3      -1.0156      2.00000
      4       1.4426      2.00000
      5       1.8128      2.00000
      6       3.1416      2.00000
      7       4.7235      2.00000
      8       4.9368      2.00000
      9       5.1776      2.00000
     10       6.7168      2.06470
     11       8.0613     -0.00000
     12      10.0487     -0.00000
     13      10.1617     -0.00000
     14      10.4279     -0.00000
     15      10.6306     -0.00000
     16      10.8242     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7512      2.00000
      2      -2.3690      2.00000
      3      -1.7372      2.00000
      4       0.7334      2.00000
      5       2.0524      2.00000
      6       3.0748      2.00000
      7       4.5816      2.00000
      8       5.0407      2.00000
      9       5.7473      2.00000
     10       6.6326      2.02849
     11       7.8202     -0.00000
     12       8.7900     -0.00000
     13      10.0527     -0.00000
     14      10.5534     -0.00000
     15      10.7365     -0.00000
     16      11.2587     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2163      2.00000
      2      -2.6341      2.00000
      3      -1.8252      2.00000
      4      -0.1998      2.00000
      5       2.5366      2.00000
      6       3.4799      2.00000
      7       3.9048      2.00000
      8       5.2857      2.00000
      9       5.5135      2.00000
     10       6.8329      1.98185
     11       7.4116     -0.01182
     12       8.9967     -0.00000
     13       9.0172     -0.00000
     14      10.6845     -0.00000
     15      11.0909     -0.00000
     16      11.2105     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4950      2.00000
      2      -3.4950      2.00000
      3      -1.0878      2.00000
      4      -1.0878      2.00000
      5       3.1784      2.00000
      6       3.1784      2.00000
      7       4.2458      2.00000
      8       4.2458      2.00000
      9       6.3290      2.00003
     10       6.3290      2.00003
     11       7.8935     -0.00000
     12       7.8935     -0.00000
     13      10.0523     -0.00000
     14      10.0523     -0.00000
     15      11.1693     -0.00000
     16      11.1693     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8534      2.00000
      2      -2.4755      2.00000
      3      -1.6091      2.00000
      4       0.8670      2.00000
      5       1.9615      2.00000
      6       3.9696      2.00000
      7       4.4385      2.00000
      8       4.7245      2.00000
      9       5.8875      2.00000
     10       6.5916      2.01548
     11       8.1626     -0.00000
     12       8.3161     -0.00000
     13      10.1265     -0.00000
     14      10.4975     -0.00000
     15      10.6259     -0.00000
     16      11.1578     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7475      2.00000
      2      -2.3676      2.00000
      3      -1.6891      2.00000
      4       0.7852      2.00000
      5       2.0573      2.00000
      6       3.0018      2.00000
      7       4.6169      2.00000
      8       4.9706      2.00000
      9       5.6905      2.00000
     10       6.5784      2.01242
     11       7.7762     -0.00000
     12       8.7310     -0.00000
     13       9.9292     -0.00000
     14      10.4480     -0.00000
     15      10.7307     -0.00000
     16      11.4265     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4347      2.00000
      2      -2.0490      2.00000
      3      -1.9976      2.00000
      4       0.4642      2.00000
      5       2.3365      2.00000
      6       2.3572      2.00000
      7       4.2016      2.00000
      8       4.4464      2.00000
      9       5.0546      2.00000
     10       7.1522      0.02331
     11       7.2739     -0.06340
     12       9.3488     -0.00000
     13       9.8633     -0.00000
     14      10.8719     -0.00000
     15      11.1019     -0.00000
     16      12.2717     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9326      2.00000
      2      -2.5806      2.00000
      3      -1.5330      2.00000
      4      -0.1360      2.00000
      5       2.3314      2.00000
      6       2.7784      2.00000
      7       3.7959      2.00000
      8       3.8886      2.00000
      9       4.3460      2.00000
     10       5.9229      2.00000
     11       8.6138     -0.00000
     12       9.7518     -0.00000
     13      10.5656     -0.00000
     14      10.8168     -0.00000
     15      10.8931     -0.00000
     16      11.9125     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2832      2.00000
      2      -3.2832      2.00000
      3      -0.8632      2.00000
      4      -0.8632      2.00000
      5       2.8619      2.00000
      6       2.8619      2.00000
      7       3.3290      2.00000
      8       3.3290      2.00000
      9       4.9349      2.00000
     10       4.9349      2.00000
     11       9.8148     -0.00000
     12       9.8148     -0.00000
     13      10.1023     -0.00000
     14      10.1023     -0.00000
     15      11.9307     -0.00000
     16      11.9307     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3117      2.00000
      2      -2.5864      2.00000
      3      -1.9286      2.00000
      4      -0.1483      2.00000
      5       2.4624      2.00000
      6       3.9655      2.00000
      7       4.6406      2.00000
      8       5.1411      2.00000
      9       6.5616      2.00923
     10       6.8419      1.95711
     11       7.1010      0.22016
     12       7.4488     -0.00593
     13       8.8162     -0.00000
     14       9.4386     -0.00000
     15      11.0136     -0.00000
     16      11.4306     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2148      2.00000
      2      -2.5595      2.00000
      3      -1.8289      2.00000
      4      -0.1165      2.00000
      5       2.5446      2.00000
      6       3.3669      2.00000
      7       3.9652      2.00000
      8       5.2353      2.00000
      9       5.4177      2.00000
     10       6.6710      2.04495
     11       7.3818     -0.01922
     12       8.8022     -0.00000
     13       8.8833     -0.00000
     14      10.5051     -0.00000
     15      11.0228     -0.00000
     16      11.1113     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9345      2.00000
      2      -2.5345      2.00000
      3      -1.5392      2.00000
      4      -0.0836      2.00000
      5       2.2745      2.00000
      6       2.7792      2.00000
      7       3.7799      2.00000
      8       3.9160      2.00000
      9       4.2893      2.00000
     10       5.9103      2.00000
     11       8.4988     -0.00000
     12       9.6883     -0.00000
     13      10.5014     -0.00000
     14      10.6604     -0.00000
     15      10.8321     -0.00000
     16      11.9054     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5088      2.00000
      2      -2.6619      2.00000
      3      -1.0961      2.00000
      4      -0.2141      2.00000
      5       1.7606      2.00000
      6       2.6357      2.00000
      7       3.1236      2.00000
      8       3.6344      2.00000
      9       3.8725      2.00000
     10       4.7175      2.00000
     11       9.2382     -0.00000
     12       9.8664     -0.00000
     13      10.2068     -0.00000
     14      11.8633     -0.00000
     15      12.0198     -0.00000
     16      12.3358     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0291      2.00000
      2      -3.0291      2.00000
      3      -0.5948      2.00000
      4      -0.5948      2.00000
      5       1.9091      2.00000
      6       1.9091      2.00000
      7       3.4787      2.00000
      8       3.4787      2.00000
      9       3.9377      2.00000
     10       3.9377      2.00000
     11       9.3208     -0.00000
     12       9.3208     -0.00000
     13      11.5084     -0.00000
     14      11.5084     -0.00000
     15      12.3323     -0.00000
     16      12.3323     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7522      2.00000
      2      -3.3047      2.00000
      3      -1.3786      2.00000
      4      -0.8713      2.00000
      5       2.9947      2.00000
      6       3.3331      2.00000
      7       5.3385      2.00000
      8       5.9008      2.00000
      9       5.9415      2.00000
     10       6.1172      2.00000
     11       7.2646     -0.06656
     12       7.9077     -0.00000
     13       8.3426     -0.00000
     14       8.4406     -0.00000
     15      11.2504     -0.00000
     16      11.6604     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6690      2.00000
      2      -3.2383      2.00000
      3      -1.2908      2.00000
      4      -0.7999      2.00000
      5       3.0546      2.00000
      6       3.3784      2.00000
      7       3.9598      2.00000
      8       4.3515      2.00000
      9       6.0385      2.00000
     10       6.4805      2.00172
     11       7.5470     -0.00065
     12       7.8605     -0.00000
     13       9.7591     -0.00000
     14       9.9977     -0.00000
     15      10.8773     -0.00000
     16      11.1907     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4389      2.00000
      2      -3.0690      2.00000
      3      -1.0472      2.00000
      4      -0.6179      2.00000
      5       2.6429      2.00000
      6       2.9758      2.00000
      7       3.2186      2.00000
      8       3.4885      2.00000
      9       4.6993      2.00000
     10       5.0733      2.00000
     11       9.5174     -0.00000
     12       9.7750     -0.00000
     13       9.9050     -0.00000
     14      10.1583     -0.00000
     15      11.6986     -0.00000
     16      11.8646     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1344      2.00000
      2      -2.9016      2.00000
      3      -0.7220      2.00000
      4      -0.4440      2.00000
      5       1.7851      2.00000
      6       2.0009      2.00000
      7       3.3871      2.00000
      8       3.5804      2.00000
      9       3.8153      2.00000
     10       4.0310      2.00000
     11       9.2295     -0.00000
     12       9.3774     -0.00000
     13      11.3446     -0.00000
     14      11.4851     -0.00000
     15      12.2333     -0.00000
     16      12.4426     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9055      2.00000
      2      -2.9055      2.00000
      3      -0.4672      2.00000
      4      -0.4672      2.00000
      5       1.5621      2.00000
      6       1.5621      2.00000
      7       3.4418      2.00000
      8       3.4418      2.00000
      9       3.6603      2.00000
     10       3.6603      2.00000
     11       9.0338     -0.00000
     12       9.0338     -0.00000
     13      12.2677     -0.00000
     14      12.2677     -0.00000
     15      12.3913     -0.00000
     16      12.3913     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1584      2.00000
      2      -3.3269      2.00000
      3      -0.2059      2.00000
      4       1.7338      2.00000
      5       2.3082      2.00000
      6       3.5498      2.00000
      7       3.7988      2.00000
      8       5.0594      2.00000
      9       5.1700      2.00000
     10       6.4459      2.00075
     11       8.6528     -0.00000
     12       9.2931     -0.00000
     13      10.4733     -0.00000
     14      10.4983     -0.00000
     15      11.0076     -0.00000
     16      11.7571     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0473      2.00000
      2      -3.2152      2.00000
      3      -0.6236      2.00000
      4       1.3074      2.00000
      5       2.3798      2.00000
      6       3.8523      2.00000
      7       3.9248      2.00000
      8       5.2830      2.00000
      9       5.4390      2.00000
     10       6.2569      2.00000
     11       8.7472     -0.00000
     12       9.4678     -0.00000
     13       9.8305     -0.00000
     14       9.9997     -0.00000
     15      10.9831     -0.00000
     16      11.3527     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7160      2.00000
      2      -2.8819      2.00000
      3      -1.5317      2.00000
      4       0.3603      2.00000
      5       2.6788      2.00000
      6       4.2868      2.00000
      7       4.5273      2.00000
      8       5.3881      2.00000
      9       5.8022      2.00000
     10       6.3914      2.00018
     11       8.3323     -0.00000
     12       8.5479     -0.00000
     13       9.1236     -0.00000
     14       9.8954     -0.00000
     15      10.3760     -0.00000
     16      10.9636     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1719      2.00000
      2      -2.5265      2.00000
      3      -2.3330      2.00000
      4      -0.6627      2.00000
      5       3.1837      2.00000
      6       4.5642      2.00000
      7       5.0503      2.00000
      8       5.3111      2.00000
      9       6.4692      2.00132
     10       7.0657      0.43122
     11       7.1449      0.04383
     12       7.4126     -0.01161
     13       8.6083     -0.00000
     14       9.2444     -0.00000
     15       9.6378     -0.00000
     16      10.9611     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4308      2.00000
      2      -3.4308      2.00000
      3      -1.5834      2.00000
      4      -1.5834      2.00000
      5       3.8508      2.00000
      6       3.8508      2.00000
      7       5.8208      2.00000
      8       5.8208      2.00000
      9       6.3495      2.00005
     10       6.3495      2.00005
     11       7.3786     -0.02019
     12       7.3786     -0.02019
     13       8.2392     -0.00000
     14       8.2392     -0.00000
     15      10.2681     -0.00000
     16      10.2681     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0514      2.00000
      2      -3.2001      2.00000
      3      -0.5746      2.00000
      4       1.2927      2.00000
      5       2.3597      2.00000
      6       3.6830      2.00000
      7       3.9968      2.00000
      8       5.2130      2.00000
      9       5.5198      2.00000
     10       6.2928      2.00001
     11       8.7826     -0.00000
     12       9.5293     -0.00000
     13       9.7105     -0.00000
     14      10.1027     -0.00000
     15      10.9717     -0.00000
     16      11.0849     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9413      2.00000
      2      -3.0896      2.00000
      3      -0.8583      2.00000
      4       1.0172      2.00000
      5       2.4555      2.00000
      6       3.2446      2.00000
      7       4.6868      2.00000
      8       4.8192      2.00000
      9       5.9479      2.00000
     10       6.5772      2.01217
     11       8.2124     -0.00000
     12       8.9333     -0.00000
     13       9.7590     -0.00000
     14      10.1528     -0.00000
     15      10.7386     -0.00000
     16      11.1645     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6139      2.00000
      2      -2.7603      2.00000
      3      -1.5894      2.00000
      4       0.2906      2.00000
      5       2.7521      2.00000
      6       3.2082      2.00000
      7       4.6260      2.00000
      8       5.4416      2.00000
      9       5.8691      2.00000
     10       6.8043      2.03722
     11       7.6086     -0.00012
     12       8.3649     -0.00000
     13       9.2569     -0.00000
     14      10.1529     -0.00000
     15      10.9503     -0.00000
     16      11.3972     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0783      2.00000
      2      -2.4922      2.00000
      3      -2.2209      2.00000
      4      -0.6196      2.00000
      5       3.2403      2.00000
      6       3.6286      2.00000
      7       4.5963      2.00000
      8       5.2231      2.00000
      9       5.4668      2.00000
     10       6.8641      1.88015
     11       7.0691      0.40802
     12       8.7798     -0.00000
     13       9.0703     -0.00000
     14       9.7362     -0.00000
     15      10.7861     -0.00000
     16      10.9483     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3558      2.00000
      2      -3.3558      2.00000
      3      -1.4922      2.00000
      4      -1.4922      2.00000
      5       3.8674      2.00000
      6       3.8674      2.00000
      7       4.4445      2.00000
      8       4.4445      2.00000
      9       5.9519      2.00000
     10       5.9519      2.00000
     11       7.9744     -0.00000
     12       7.9744     -0.00000
     13       9.8185     -0.00000
     14       9.8185     -0.00000
     15      10.3285     -0.00000
     16      10.3285     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7221      2.00000
      2      -2.8510      2.00000
      3      -1.4409      2.00000
      4       0.3679      2.00000
      5       2.6377      2.00000
      6       4.0909      2.00000
      7       4.4969      2.00000
      8       5.5906      2.00000
      9       5.6463      2.00000
     10       6.3710      2.00010
     11       8.3310     -0.00000
     12       8.4364     -0.00000
     13       9.2173     -0.00000
     14       9.7805     -0.00000
     15      10.1208     -0.00000
     16      11.2022     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6160      2.00000
      2      -2.7442      2.00000
      3      -1.5246      2.00000
      4       0.2971      2.00000
      5       2.7340      2.00000
      6       3.1038      2.00000
      7       4.6644      2.00000
      8       5.4533      2.00000
      9       5.8613      2.00000
     10       6.7465      2.07088
     11       7.5419     -0.00074
     12       8.3096     -0.00000
     13       9.2852     -0.00000
     14      10.1153     -0.00000
     15      10.7924     -0.00000
     16      11.4568     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3025      2.00000
      2      -2.4285      2.00000
      3      -1.8444      2.00000
      4       0.0078      2.00000
      5       2.4599      2.00000
      6       3.0213      2.00000
      7       3.9633      2.00000
      8       5.1694      2.00000
      9       5.2729      2.00000
     10       6.7853      2.05780
     11       7.3410     -0.03391
     12       9.1246     -0.00000
     13       9.5535     -0.00000
     14      10.3462     -0.00000
     15      11.2197     -0.00000
     16      11.7959     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7988      2.00000
      2      -2.4373      2.00000
      3      -1.9213      2.00000
      4      -0.5613      2.00000
      5       2.4605      2.00000
      6       3.4452      2.00000
      7       3.9328      2.00000
      8       3.9937      2.00000
      9       4.7388      2.00000
     10       5.5469      2.00000
     11       8.6931     -0.00000
     12       9.9270     -0.00000
     13      10.2415     -0.00000
     14      10.5118     -0.00000
     15      10.9214     -0.00000
     16      11.4912     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1463      2.00000
      2      -3.1463      2.00000
      3      -1.2657      2.00000
      4      -1.2657      2.00000
      5       3.0029      2.00000
      6       3.0029      2.00000
      7       4.0063      2.00000
      8       4.0063      2.00000
      9       4.6360      2.00000
     10       4.6360      2.00000
     11       9.8640     -0.00000
     12       9.8640     -0.00000
     13      10.2902     -0.00000
     14      10.2902     -0.00000
     15      11.2623     -0.00000
     16      11.2623     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1851      2.00000
      2      -2.4203      2.00000
      3      -2.2932      2.00000
      4      -0.6307      2.00000
      5       3.1218      2.00000
      6       4.7387      2.00000
      7       4.7564      2.00000
      8       5.3288      2.00000
      9       6.3360      2.00003
     10       6.9973      0.96780
     11       7.1277      0.10149
     12       7.2657     -0.06620
     13       8.4756     -0.00000
     14       8.9246     -0.00000
     15       9.8091     -0.00000
     16      10.8226     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0879      2.00000
      2      -2.3940      2.00000
      3      -2.1964      2.00000
      4      -0.5969      2.00000
      5       3.1998      2.00000
      6       3.4692      2.00000
      7       4.8060      2.00000
      8       5.1477      2.00000
      9       5.4228      2.00000
     10       6.7804      2.06136
     11       7.0032      0.91874
     12       8.5604     -0.00000
     13       8.9708     -0.00000
     14       9.8083     -0.00000
     15      10.5199     -0.00000
     16      10.7423     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8062      2.00000
      2      -2.3744      2.00000
      3      -1.9134      2.00000
      4      -0.5517      2.00000
      5       2.3716      2.00000
      6       3.4275      2.00000
      7       3.9419      2.00000
      8       3.9982      2.00000
      9       4.7938      2.00000
     10       5.5449      2.00000
     11       8.5944     -0.00000
     12       9.9129     -0.00000
     13      10.0718     -0.00000
     14      10.4379     -0.00000
     15      10.8536     -0.00000
     16      11.3602     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3773      2.00000
      2      -2.5129      2.00000
      3      -1.4828      2.00000
      4      -0.6526      2.00000
      5       1.8638      2.00000
      6       2.7715      2.00000
      7       3.3981      2.00000
      8       3.7838      2.00000
      9       4.4044      2.00000
     10       4.6347      2.00000
     11       9.7131     -0.00000
     12      10.0460     -0.00000
     13      10.2843     -0.00000
     14      11.1059     -0.00000
     15      11.2726     -0.00000
     16      11.9998     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8911      2.00000
      2      -2.8911      2.00000
      3      -1.0032      2.00000
      4      -1.0032      2.00000
      5       2.0340      2.00000
      6       2.0340      2.00000
      7       3.5301      2.00000
      8       3.5301      2.00000
      9       4.3125      2.00000
     10       4.3125      2.00000
     11       9.8028     -0.00000
     12       9.8028     -0.00000
     13      11.0415     -0.00000
     14      11.0415     -0.00000
     15      11.6425     -0.00000
     16      11.6425     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6106      2.00000
      2      -3.1604      2.00000
      3      -1.7855      2.00000
      4      -1.2872      2.00000
      5       3.6959      2.00000
      6       4.0900      2.00000
      7       5.4710      2.00000
      8       6.0365      2.00000
      9       6.0831      2.00000
     10       6.2604      2.00000
     11       6.9955      0.98362
     12       7.6256     -0.00007
     13       7.8985     -0.00000
     14       8.0800     -0.00000
     15      10.0506     -0.00000
     16      10.5681     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5273      2.00000
      2      -3.0939      2.00000
      3      -1.6993      2.00000
      4      -1.2180      2.00000
      5       3.7235      2.00000
      6       4.0780      2.00000
      7       4.1551      2.00000
      8       4.5266      2.00000
      9       5.7342      2.00000
     10       6.1691      2.00000
     11       7.6780     -0.00001
     12       7.9904     -0.00000
     13       9.3393     -0.00000
     14       9.6618     -0.00000
     15      10.1222     -0.00000
     16      10.5900     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2969      2.00000
      2      -2.9245      2.00000
      3      -1.4600      2.00000
      4      -1.0418      2.00000
      5       2.7518      2.00000
      6       3.0909      2.00000
      7       3.9084      2.00000
      8       4.2414      2.00000
      9       4.4696      2.00000
     10       4.7870      2.00000
     11       9.6174     -0.00000
     12       9.8114     -0.00000
     13      10.0359     -0.00000
     14      10.3638     -0.00000
     15      10.9857     -0.00000
     16      11.3087     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9916      2.00000
      2      -2.7572      2.00000
      3      -1.1397      2.00000
      4      -0.8715      2.00000
      5       1.8909      2.00000
      6       2.1077      2.00000
      7       3.4436      2.00000
      8       3.6942      2.00000
      9       4.2499      2.00000
     10       4.3930      2.00000
     11       9.6342     -0.00000
     12       9.8200     -0.00000
     13      10.8810     -0.00000
     14      11.0746     -0.00000
     15      11.5302     -0.00000
     16      11.6889     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7618      2.00000
      2      -2.7618      2.00000
      3      -0.8894      2.00000
      4      -0.8894      2.00000
      5       1.6602      2.00000
      6       1.6602      2.00000
      7       3.2195      2.00000
      8       3.2195      2.00000
      9       4.3785      2.00000
     10       4.3785      2.00000
     11       9.5057     -0.00000
     12       9.5057     -0.00000
     13      11.0332     -0.00000
     14      11.0332     -0.00000
     15      12.4089     -0.00000
     16      12.4089     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1528      2.00000
      2      -2.4795      2.00000
      3      -2.3583      2.00000
      4      -0.5132      2.00000
      5       3.2639      2.00000
      6       4.5623      2.00000
      7       4.7928      2.00000
      8       5.3227      2.00000
      9       6.2651      2.00000
     10       6.9424      1.41769
     11       7.0484      0.55474
     12       7.2132     -0.06509
     13       8.5916     -0.00000
     14       9.0347     -0.00000
     15       9.5760     -0.00000
     16      11.1570     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0562      2.00000
      2      -2.4443      2.00000
      3      -2.2657      2.00000
      4      -0.4872      2.00000
      5       3.3403      2.00000
      6       3.4972      2.00000
      7       4.5719      2.00000
      8       5.1353      2.00000
      9       5.3690      2.00000
     10       6.8272      1.99544
     11       7.1189      0.13680
     12       8.4552     -0.00000
     13       8.9321     -0.00000
     14       9.5396     -0.00000
     15      10.6550     -0.00000
     16      10.9882     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7769      2.00000
      2      -2.4078      2.00000
      3      -1.9824      2.00000
      4      -0.4709      2.00000
      5       2.3883      2.00000
      6       3.5207      2.00000
      7       3.9200      2.00000
      8       3.9475      2.00000
      9       4.6938      2.00000
     10       5.6500      2.00000
     11       8.6447     -0.00000
     12       9.6826     -0.00000
     13      10.1077     -0.00000
     14      10.3692     -0.00000
     15      10.7857     -0.00000
     16      11.5044     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3538      2.00000
      2      -2.5233      2.00000
      3      -1.5404      2.00000
      4      -0.6267      2.00000
      5       1.8529      2.00000
      6       2.7200      2.00000
      7       3.4233      2.00000
      8       3.9414      2.00000
      9       4.4572      2.00000
     10       4.5776      2.00000
     11       9.6552     -0.00000
     12       9.8980     -0.00000
     13      10.3350     -0.00000
     14      10.8672     -0.00000
     15      11.3746     -0.00000
     16      11.9834     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8799      2.00000
      2      -2.8799      2.00000
      3      -1.0313      2.00000
      4      -1.0313      2.00000
      5       1.9977      2.00000
      6       1.9977      2.00000
      7       3.6461      2.00000
      8       3.6461      2.00000
      9       4.3105      2.00000
     10       4.3105      2.00000
     11       9.6838     -0.00000
     12       9.6838     -0.00000
     13      10.9177     -0.00000
     14      10.9177     -0.00000
     15      11.7438     -0.00000
     16      11.7438     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6994      2.00000
      2      -2.9056      2.00000
      3      -1.4892      2.00000
      4       0.4943      2.00000
      5       2.7348      2.00000
      6       4.1157      2.00000
      7       4.5368      2.00000
      8       5.3190      2.00000
      9       5.6001      2.00000
     10       6.3697      2.00009
     11       8.2631     -0.00000
     12       8.4030     -0.00000
     13       8.9876     -0.00000
     14       9.9201     -0.00000
     15      10.3102     -0.00000
     16      11.2537     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5936      2.00000
      2      -2.7980      2.00000
      3      -1.5654      2.00000
      4       0.4039      2.00000
      5       2.8310      2.00000
      6       3.1134      2.00000
      7       4.6121      2.00000
      8       5.3471      2.00000
      9       5.8661      2.00000
     10       6.6800      2.04913
     11       7.4655     -0.00424
     12       8.4513     -0.00000
     13       9.1166     -0.00000
     14      10.0401     -0.00000
     15      10.8900     -0.00000
     16      11.5611     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2813      2.00000
      2      -2.4796      2.00000
      3      -1.8647      2.00000
      4       0.0603      2.00000
      5       2.4429      2.00000
      6       3.1107      2.00000
      7       4.0069      2.00000
      8       5.1204      2.00000
      9       5.1624      2.00000
     10       6.9360      1.46513
     11       7.3988     -0.01469
     12       8.9816     -0.00000
     13       9.3767     -0.00000
     14      10.3042     -0.00000
     15      11.2248     -0.00000
     16      11.9164     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7803      2.00000
      2      -2.4365      2.00000
      3      -1.9663      2.00000
      4      -0.5631      2.00000
      5       2.4150      2.00000
      6       3.5114      2.00000
      7       3.9518      2.00000
      8       4.0699      2.00000
      9       4.6896      2.00000
     10       5.6766      2.00000
     11       8.7706     -0.00000
     12       9.7490     -0.00000
     13      10.1207     -0.00000
     14      10.3279     -0.00000
     15      11.0043     -0.00000
     16      11.4075     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1334      2.00000
      2      -3.1334      2.00000
      3      -1.2972      2.00000
      4      -1.2972      2.00000
      5       2.9414      2.00000
      6       2.9414      2.00000
      7       4.1226      2.00000
      8       4.1226      2.00000
      9       4.6959      2.00000
     10       4.6959      2.00000
     11       9.8837     -0.00000
     12       9.8837     -0.00000
     13      10.2129     -0.00000
     14      10.2129     -0.00000
     15      11.0560     -0.00000
     16      11.0560     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0399      2.00000
      2      -3.2277      2.00000
      3      -0.6101      2.00000
      4       1.3922      2.00000
      5       2.4052      2.00000
      6       3.6954      2.00000
      7       4.0267      2.00000
      8       5.1901      2.00000
      9       5.3589      2.00000
     10       6.2748      2.00000
     11       8.7076     -0.00000
     12       9.4818     -0.00000
     13       9.6451     -0.00000
     14      10.1138     -0.00000
     15      11.1518     -0.00000
     16      11.2187     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9299      2.00000
      2      -3.1169      2.00000
      3      -0.8827      2.00000
      4       1.0835      2.00000
      5       2.5026      2.00000
      6       3.2255      2.00000
      7       4.7445      2.00000
      8       4.8578      2.00000
      9       5.7724      2.00000
     10       6.5528      2.00785
     11       8.1525     -0.00000
     12       8.8155     -0.00000
     13       9.9437     -0.00000
     14      10.1799     -0.00000
     15      10.7468     -0.00000
     16      11.2049     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6030      2.00000
      2      -2.7865      2.00000
      3      -1.5965      2.00000
      4       0.3086      2.00000
      5       2.8024      2.00000
      6       3.1525      2.00000
      7       4.7782      2.00000
      8       5.3573      2.00000
      9       5.9226      2.00000
     10       6.7266      2.06772
     11       7.4979     -0.00210
     12       8.5159     -0.00000
     13       9.1603     -0.00000
     14      10.2434     -0.00000
     15      10.8272     -0.00000
     16      11.4184     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0685      2.00000
      2      -2.4891      2.00000
      3      -2.2448      2.00000
      4      -0.6271      2.00000
      5       3.2893      2.00000
      6       3.5511      2.00000
      7       4.6783      2.00000
      8       5.2900      2.00000
      9       5.3896      2.00000
     10       6.9891      1.03756
     11       7.1931     -0.04978
     12       8.6001     -0.00000
     13       9.1366     -0.00000
     14       9.6845     -0.00000
     15      10.5707     -0.00000
     16      10.8625     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3480      2.00000
      2      -3.3480      2.00000
      3      -1.5109      2.00000
      4      -1.5109      2.00000
      5       3.8958      2.00000
      6       3.8958      2.00000
      7       4.3821      2.00000
      8       4.3821      2.00000
      9       6.1018      2.00000
     10       6.1018      2.00000
     11       8.0649     -0.00000
     12       8.0649     -0.00000
     13       9.6026     -0.00000
     14       9.6026     -0.00000
     15      10.2670     -0.00000
     16      10.2670     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7415      2.00000
      2      -4.0751      2.00000
      3       0.2279      2.00000
      4       0.9325      2.00000
      5       3.9291      2.00000
      6       3.9815      2.00000
      7       4.1201      2.00000
      8       4.4953      2.00000
      9       4.6441      2.00000
     10       6.2242      2.00000
     11       8.3194     -0.00000
     12       9.6326     -0.00000
     13      10.2674     -0.00000
     14      10.5363     -0.00000
     15      10.8396     -0.00000
     16      10.8609     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6303      2.00000
      2      -3.9637      2.00000
      3      -0.1943      2.00000
      4       0.5002      2.00000
      5       4.0801      2.00000
      6       4.2008      2.00000
      7       4.2965      2.00000
      8       4.7591      2.00000
      9       4.8683      2.00000
     10       6.3292      2.00003
     11       8.0604     -0.00000
     12       9.7972     -0.00000
     13      10.1429     -0.00000
     14      10.2539     -0.00000
     15      10.4418     -0.00000
     16      10.4566     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2988      2.00000
      2      -3.6318      2.00000
      3      -1.1080      2.00000
      4      -0.4262      2.00000
      5       4.3903      2.00000
      6       4.6280      2.00000
      7       4.9042      2.00000
      8       5.2286      2.00000
      9       5.5374      2.00000
     10       6.6316      2.02812
     11       7.4230     -0.00966
     12       8.7011     -0.00000
     13       9.0328     -0.00000
     14       9.2899     -0.00000
     15       9.5846     -0.00000
     16       9.7117     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7541      2.00000
      2      -3.0861      2.00000
      3      -2.1059      2.00000
      4      -1.4316      2.00000
      5       4.8896      2.00000
      6       5.2525      2.00000
      7       5.6375      2.00000
      8       5.9396      2.00000
      9       6.1429      2.00000
     10       6.8134      2.02304
     11       7.0584      0.48210
     12       7.4503     -0.00576
     13       7.9275     -0.00000
     14       8.0729     -0.00000
     15       8.5477     -0.00000
     16       8.7672     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0122      2.00000
      2      -3.0122      2.00000
      3      -2.3419      2.00000
      4      -2.3419      2.00000
      5       5.4821      2.00000
      6       5.4821      2.00000
      7       6.2457      2.00000
      8       6.2457      2.00000
      9       6.5350      2.00556
     10       6.5350      2.00556
     11       6.9619      1.26404
     12       6.9619      1.26404
     13       7.5425     -0.00072
     14       7.5425     -0.00072
     15       8.0132     -0.00000
     16       8.0132     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6396      2.00000
      2      -3.9475      2.00000
      3      -0.1284      2.00000
      4       0.4851      2.00000
      5       4.0524      2.00000
      6       4.0574      2.00000
      7       4.3304      2.00000
      8       4.6502      2.00000
      9       4.9362      2.00000
     10       6.3773      2.00012
     11       8.1792     -0.00000
     12       9.8644     -0.00000
     13      10.1178     -0.00000
     14      10.1755     -0.00000
     15      10.3532     -0.00000
     16      10.5326     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5294      2.00000
      2      -3.8374      2.00000
      3      -0.4192      2.00000
      4       0.2152      2.00000
      5       3.6073      2.00000
      6       4.1100      2.00000
      7       4.1759      2.00000
      8       5.1497      2.00000
      9       5.8153      2.00000
     10       6.4770      2.00159
     11       7.9788     -0.00000
     12       8.6892     -0.00000
     13       9.1084     -0.00000
     14       9.9800     -0.00000
     15      10.5067     -0.00000
     16      11.0883     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2014      2.00000
      2      -3.5100      2.00000
      3      -1.1623      2.00000
      4      -0.4964      2.00000
      5       3.5913      2.00000
      6       4.0439      2.00000
      7       4.4735      2.00000
      8       6.1297      2.00000
      9       6.6783      2.04833
     10       6.7627      2.06924
     11       7.3283     -0.03941
     12       7.5604     -0.00046
     13       7.7472     -0.00000
     14       9.4886     -0.00000
     15      10.4982     -0.00000
     16      11.2386     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6648      2.00000
      2      -2.9744      2.00000
      3      -2.0725      2.00000
      4      -1.3906      2.00000
      5       4.0305      2.00000
      6       4.4516      2.00000
      7       4.9441      2.00000
      8       5.8582      2.00000
      9       6.3082      2.00001
     10       6.4776      2.00161
     11       7.2303     -0.07036
     12       7.4153     -0.01107
     13       8.1572     -0.00000
     14       8.8175     -0.00000
     15       9.4545     -0.00000
     16      10.2774     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9403      2.00000
      2      -2.9403      2.00000
      3      -2.2520      2.00000
      4      -2.2520      2.00000
      5       4.7882      2.00000
      6       4.7882      2.00000
      7       5.1533      2.00000
      8       5.1533      2.00000
      9       5.8121      2.00000
     10       5.8121      2.00000
     11       7.8718     -0.00000
     12       7.8718     -0.00000
     13       8.4597     -0.00000
     14       8.4597     -0.00000
     15       9.2099     -0.00000
     16       9.2099     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3151      2.00000
      2      -3.5981      2.00000
      3      -0.9948      2.00000
      4      -0.4218      2.00000
      5       4.3299      2.00000
      6       4.4612      2.00000
      7       4.8553      2.00000
      8       5.0820      2.00000
      9       5.5189      2.00000
     10       6.7227      2.06660
     11       7.6266     -0.00007
     12       8.7447     -0.00000
     13       8.9681     -0.00000
     14       9.1793     -0.00000
     15       9.4164     -0.00000
     16       9.4956     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2087      2.00000
      2      -3.4922      2.00000
      3      -1.0817      2.00000
      4      -0.4921      2.00000
      5       3.4643      2.00000
      6       4.0611      2.00000
      7       4.4312      2.00000
      8       6.0870      2.00000
      9       6.6770      2.04772
     10       6.7482      2.07091
     11       7.2818     -0.06033
     12       7.6567     -0.00003
     13       7.6960     -0.00001
     14       9.4252     -0.00000
     15      10.5170     -0.00000
     16      10.9234     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8942      2.00000
      2      -3.1793      2.00000
      3      -1.4113      2.00000
      4      -0.7769      2.00000
      5       2.8303      2.00000
      6       3.3625      2.00000
      7       4.6918      2.00000
      8       5.6320      2.00000
      9       6.1297      2.00000
     10       6.9384      1.44771
     11       7.1862     -0.04173
     12       7.6903     -0.00001
     13       8.5568     -0.00000
     14       9.2739     -0.00000
     15      11.5751     -0.00000
     16      11.8427     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3886      2.00000
      2      -2.6777      2.00000
      3      -2.0154      2.00000
      4      -1.3371      2.00000
      5       2.8513      2.00000
      6       3.3340      2.00000
      7       4.3511      2.00000
      8       4.7396      2.00000
      9       5.3635      2.00000
     10       6.4769      2.00158
     11       7.6103     -0.00012
     12       8.5331     -0.00000
     13       9.2639     -0.00000
     14       9.9356     -0.00000
     15      11.2571     -0.00000
     16      11.8969     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7322      2.00000
      2      -2.7322      2.00000
      3      -2.0305      2.00000
      4      -2.0305      2.00000
      5       3.4137      2.00000
      6       3.4137      2.00000
      7       3.8707      2.00000
      8       3.8707      2.00000
      9       5.8632      2.00000
     10       5.8632      2.00000
     11       8.1369     -0.00000
     12       8.1369     -0.00000
     13      10.2897     -0.00000
     14      10.2897     -0.00000
     15      11.0792     -0.00000
     16      11.0792     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7823      2.00000
      2      -3.0441      2.00000
      3      -1.9756      2.00000
      4      -1.4043      2.00000
      5       4.7965      2.00000
      6       5.1231      2.00000
      7       5.5184      2.00000
      8       5.7701      2.00000
      9       6.1340      2.00000
     10       6.9882      1.04488
     11       7.1153      0.15227
     12       7.4061     -0.01298
     13       7.8696     -0.00000
     14       7.8962     -0.00000
     15       8.3215     -0.00000
     16       8.6841     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6845      2.00000
      2      -2.9473      2.00000
      3      -1.9517      2.00000
      4      -1.3725      2.00000
      5       3.8288      2.00000
      6       4.4844      2.00000
      7       4.8714      2.00000
      8       5.8084      2.00000
      9       6.3258      2.00002
     10       6.5758      2.01188
     11       7.1476      0.03582
     12       7.4723     -0.00367
     13       7.9326     -0.00000
     14       8.7362     -0.00000
     15       9.4722     -0.00000
     16       9.9131     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4010      2.00000
      2      -2.6674      2.00000
      3      -1.9375      2.00000
      4      -1.3308      2.00000
      5       2.7359      2.00000
      6       3.3534      2.00000
      7       4.3226      2.00000
      8       4.7335      2.00000
      9       5.3313      2.00000
     10       6.5943      2.01618
     11       7.6470     -0.00004
     12       8.4539     -0.00000
     13       9.1580     -0.00000
     14       9.8241     -0.00000
     15      11.2532     -0.00000
     16      11.5453     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9683      2.00000
      2      -2.2447      2.00000
      3      -2.0853      2.00000
      4      -1.4308      2.00000
      5       2.2320      2.00000
      6       2.7886      2.00000
      7       3.1776      2.00000
      8       3.6619      2.00000
      9       5.6175      2.00000
     10       6.4074      2.00027
     11       7.9812     -0.00000
     12       8.5213     -0.00000
     13      10.7184     -0.00000
     14      11.4359     -0.00000
     15      11.5115     -0.00000
     16      12.3281     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4749      2.00000
      2      -2.4749      2.00000
      3      -1.7745      2.00000
      4      -1.7745      2.00000
      5       2.4206      2.00000
      6       2.4206      2.00000
      7       2.9312      2.00000
      8       2.9312      2.00000
      9       6.0437      2.00000
     10       6.0437      2.00000
     11       8.3159     -0.00000
     12       8.3159     -0.00000
     13      11.6480     -0.00000
     14      11.6480     -0.00000
     15      11.9571     -0.00000
     16      11.9571     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1955      2.00000
      2      -2.7442      2.00000
      3      -2.5302      2.00000
      4      -2.0535      2.00000
      5       5.3302      2.00000
      6       5.7440      2.00000
      7       5.8495      2.00000
      8       6.3598      2.00007
      9       6.4837      2.00186
     10       6.4858      2.00194
     11       6.6025      2.01843
     12       7.0289      0.70573
     13       7.1784     -0.03073
     14       7.3299     -0.03867
     15       7.8960     -0.00000
     16       8.3406     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1118      2.00000
      2      -2.6762      2.00000
      3      -2.4471      2.00000
      4      -1.9865      2.00000
      5       4.4382      2.00000
      6       4.8326      2.00000
      7       4.9966      2.00000
      8       5.3350      2.00000
      9       5.7049      2.00000
     10       6.0137      2.00000
     11       7.6350     -0.00006
     12       7.9180     -0.00000
     13       8.2897     -0.00000
     14       8.6046     -0.00000
     15       8.7774     -0.00000
     16       9.1141     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8800      2.00000
      2      -2.5032      2.00000
      3      -2.2157      2.00000
      4      -1.8161      2.00000
      5       3.1313      2.00000
      6       3.4730      2.00000
      7       3.7224      2.00000
      8       4.0837      2.00000
      9       5.7437      2.00000
     10       6.0895      2.00000
     11       7.9093     -0.00000
     12       8.2954     -0.00000
     13      10.0813     -0.00000
     14      10.3650     -0.00000
     15      10.6499     -0.00000
     16      10.9490     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5724      2.00000
      2      -2.3338      2.00000
      3      -1.9048      2.00000
      4      -1.6505      2.00000
      5       2.2593      2.00000
      6       2.4795      2.00000
      7       2.8437      2.00000
      8       3.0788      2.00000
      9       5.9741      2.00000
     10       6.1849      2.00000
     11       8.1635     -0.00000
     12       8.4018     -0.00000
     13      11.3936     -0.00000
     14      11.6234     -0.00000
     15      11.8613     -0.00000
     16      12.0411     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3398      2.00000
      2      -2.3398      2.00000
      3      -1.6637      2.00000
      4      -1.6637      2.00000
      5       2.0234      2.00000
      6       2.0234      2.00000
      7       2.6085      2.00000
      8       2.6085      2.00000
      9       6.1558      2.00000
     10       6.1558      2.00000
     11       8.3587     -0.00000
     12       8.3587     -0.00000
     13      11.2617     -0.00000
     14      11.2617     -0.00000
     15      12.7027      0.00000
     16      12.7027      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7208      2.00000
      2      -3.1278      2.00000
      3      -2.0646      2.00000
      4      -1.2815      2.00000
      5       4.9970      2.00000
      6       5.1902      2.00000
      7       5.5922      2.00000
      8       5.6851      2.00000
      9       5.9509      2.00000
     10       6.7597      2.06989
     11       6.9552      1.31765
     12       7.2995     -0.05263
     13       7.6936     -0.00001
     14       8.0078     -0.00000
     15       8.4910     -0.00000
     16       9.0493     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6243      2.00000
      2      -3.0293      2.00000
      3      -2.0345      2.00000
      4      -1.2581      2.00000
      5       3.8878      2.00000
      6       4.3952      2.00000
      7       5.0605      2.00000
      8       5.7512      2.00000
      9       6.3224      2.00002
     10       6.4624      2.00112
     11       7.1552      0.01573
     12       7.2363     -0.07088
     13       7.8660     -0.00000
     14       9.0557     -0.00000
     15       9.3365     -0.00000
     16      10.0844     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3454      2.00000
      2      -2.7432      2.00000
      3      -1.9981      2.00000
      4      -1.2469      2.00000
      5       2.7628      2.00000
      6       3.3131      2.00000
      7       4.2171      2.00000
      8       4.9128      2.00000
      9       5.4865      2.00000
     10       6.4013      2.00023
     11       7.4192     -0.01033
     12       8.5841     -0.00000
     13       9.3854     -0.00000
     14       9.6576     -0.00000
     15      11.1421     -0.00000
     16      11.7327     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9236      2.00000
      2      -2.3055      2.00000
      3      -2.1051      2.00000
      4      -1.4037      2.00000
      5       2.2102      2.00000
      6       2.8160      2.00000
      7       3.0849      2.00000
      8       3.7945      2.00000
      9       5.7558      2.00000
     10       6.3368      2.00004
     11       7.8016     -0.00000
     12       8.5906     -0.00000
     13      10.8780     -0.00000
     14      11.2274     -0.00000
     15      11.4147     -0.00000
     16      12.0979     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4535      2.00000
      2      -2.4535      2.00000
      3      -1.8037      2.00000
      4      -1.8037      2.00000
      5       2.3530      2.00000
      6       2.3530      2.00000
      7       3.0242      2.00000
      8       3.0242      2.00000
      9       6.0993      2.00000
     10       6.0993      2.00000
     11       8.2371     -0.00000
     12       8.2371     -0.00000
     13      11.4024     -0.00000
     14      11.4024     -0.00000
     15      12.1230     -0.00000
     16      12.1230     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2721      2.00000
      2      -3.6564      2.00000
      3      -1.0880      2.00000
      4      -0.2930      2.00000
      5       4.4705      2.00000
      6       4.5069      2.00000
      7       4.9246      2.00000
      8       5.0248      2.00000
      9       5.4178      2.00000
     10       6.5448      2.00673
     11       7.3588     -0.02687
     12       8.6173     -0.00000
     13       8.8156     -0.00000
     14       9.3442     -0.00000
     15       9.6256     -0.00000
     16       9.8344     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1664      2.00000
      2      -3.5496      2.00000
      3      -1.1605      2.00000
      4      -0.3832      2.00000
      5       3.4819      2.00000
      6       4.0307      2.00000
      7       4.5791      2.00000
      8       6.1886      2.00000
      9       6.5329      2.00533
     10       6.5975      2.01705
     11       7.1042      0.20395
     12       7.4267     -0.00902
     13       7.8930     -0.00000
     14       9.7251     -0.00000
     15      10.3959     -0.00000
     16      11.0982     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8541      2.00000
      2      -3.2337      2.00000
      3      -1.4506      2.00000
      4      -0.7228      2.00000
      5       2.7929      2.00000
      6       3.4119      2.00000
      7       4.8083      2.00000
      8       5.5532      2.00000
      9       6.2709      2.00000
     10       6.8158      2.01879
     11       7.0360      0.64932
     12       7.7452     -0.00000
     13       8.4344     -0.00000
     14       9.4279     -0.00000
     15      11.5853     -0.00000
     16      11.8121     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3535      2.00000
      2      -2.7253      2.00000
      3      -2.0143      2.00000
      4      -1.3388      2.00000
      5       2.7640      2.00000
      6       3.4536      2.00000
      7       4.2207      2.00000
      8       4.9345      2.00000
      9       5.4596      2.00000
     10       6.4597      2.00105
     11       7.4643     -0.00434
     12       8.5338     -0.00000
     13       9.4399     -0.00000
     14       9.7099     -0.00000
     15      11.4071     -0.00000
     16      11.6152     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7078      2.00000
      2      -2.7078      2.00000
      3      -2.0637      2.00000
      4      -2.0637      2.00000
      5       3.2978      2.00000
      6       3.2978      2.00000
      7       4.0319      2.00000
      8       4.0319      2.00000
      9       5.9266      2.00000
     10       5.9266      2.00000
     11       8.0403     -0.00000
     12       8.0403     -0.00000
     13      10.4811     -0.00000
     14      10.4811     -0.00000
     15      10.8209     -0.00000
     16      10.8209     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6177      2.00000
      2      -3.9771      2.00000
      3      -0.1970      2.00000
      4       0.5814      2.00000
      5       4.0803      2.00000
      6       4.1200      2.00000
      7       4.3756      2.00000
      8       4.6217      2.00000
      9       4.8770      2.00000
     10       6.2828      2.00001
     11       8.0046     -0.00000
     12       9.8391     -0.00000
     13       9.9940     -0.00000
     14      10.3560     -0.00000
     15      10.4440     -0.00000
     16      10.5724     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5078      2.00000
      2      -3.8666      2.00000
      3      -0.4664      2.00000
      4       0.2808      2.00000
      5       3.5699      2.00000
      6       4.1642      2.00000
      7       4.2412      2.00000
      8       5.2492      2.00000
      9       5.6894      2.00000
     10       6.3836      2.00014
     11       7.8429     -0.00000
     12       8.5304     -0.00000
     13       9.3225     -0.00000
     14      10.1266     -0.00000
     15      10.5864     -0.00000
     16      11.0448     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1808      2.00000
      2      -3.5379      2.00000
      3      -1.1758      2.00000
      4      -0.4779      2.00000
      5       3.4935      2.00000
      6       4.1845      2.00000
      7       4.5297      2.00000
      8       6.2847      2.00001
      9       6.5666      2.01011
     10       6.6412      2.03189
     11       7.1518      0.02432
     12       7.4632     -0.00444
     13       7.9654     -0.00000
     14       9.5448     -0.00000
     15      10.6621     -0.00000
     16      11.0317     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6461      2.00000
      2      -2.9997      2.00000
      3      -2.0667      2.00000
      4      -1.3985      2.00000
      5       3.8996      2.00000
      6       4.6411      2.00000
      7       4.9766      2.00000
      8       5.7698      2.00000
      9       6.4254      2.00044
     10       6.5059      2.00304
     11       7.2667     -0.06591
     12       7.4161     -0.01092
     13       7.9954     -0.00000
     14       8.8039     -0.00000
     15       9.6507     -0.00000
     16      10.0223     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9257      2.00000
      2      -2.9257      2.00000
      3      -2.2718      2.00000
      4      -2.2718      2.00000
      5       4.6432      2.00000
      6       4.6432      2.00000
      7       5.3554      2.00000
      8       5.3555      2.00000
      9       5.8446      2.00000
     10       5.8446      2.00000
     11       7.8266     -0.00000
     12       7.8266     -0.00000
     13       8.6378     -0.00000
     14       8.6378     -0.00000
     15       8.9604     -0.00000
     16       8.9604     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.651 -67.102   0.011  -0.001  -0.000   0.018  -0.001  -0.000
-67.102 115.981  -0.018   0.001   0.000  -0.029   0.002   0.000
  0.011  -0.018   9.164  -0.000  -0.000  14.594  -0.000  -0.000
 -0.001   0.001  -0.000   9.164  -0.000  -0.000  14.594  -0.000
 -0.000   0.000  -0.000  -0.000   9.164  -0.000  -0.000  14.594
  0.018  -0.029  14.594  -0.000  -0.000  23.250  -0.000  -0.000
 -0.001   0.002  -0.000  14.594  -0.000  -0.000  23.250  -0.000
 -0.000   0.000  -0.000  -0.000  14.594  -0.000  -0.000  23.250
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.002
 -0.000   0.000   0.000   0.001   0.000  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.039   0.008   0.000   0.008  -0.002   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.006   0.006   0.017  -0.002   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.039   0.017   2.593   0.008   0.000  -0.649  -0.004   0.000   0.000  -0.003  -0.004   0.000  -0.002
  0.008  -0.002   0.008   2.543   0.000  -0.004  -0.634   0.000  -0.000   0.028   0.005  -0.000  -0.003
  0.000   0.000   0.000  -0.000   2.606   0.000   0.000  -0.660   0.034   0.000   0.000  -0.009   0.000
  0.008  -0.004  -0.649  -0.004   0.000   0.193   0.001  -0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.000  -0.004  -0.634   0.000   0.001   0.188   0.000   0.000  -0.007  -0.002   0.000   0.001
  0.000   0.000   0.000   0.000  -0.660   0.000   0.000   0.198  -0.009   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.034   0.000   0.000  -0.009   0.022   0.000  -0.000  -0.002   0.000
 -0.000   0.000  -0.003   0.028  -0.000   0.001  -0.007  -0.000   0.000   0.006   0.003   0.000  -0.000
 -0.002   0.000  -0.004   0.005   0.000   0.001  -0.002   0.000  -0.000   0.003   0.022   0.000  -0.001
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.003   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0588: real time    0.0599
    STRESS:  cpu time    0.1105: real time    0.1106
    FORCOR:  cpu time    0.0018: real time    0.0018
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.90688    -7.90688    -7.90688
  Ewald    -216.26561  -219.48138  -220.71222    -0.00000     1.87059    -0.00000
  Hartree     7.43148     6.68412     6.89922    -0.00000     0.36223    -0.00000
  E(xc)     -79.95295   -79.95652   -79.95602    -0.00000     0.02400     0.00000
  Local     -99.01882   -95.22971   -95.17506    -0.00000    -2.00808    -0.00000
  n-local   330.26543   330.12999   330.19941    -0.14247    -0.09843    -1.46647
  augment   -68.34440   -68.38943   -68.46972     0.00000     0.08269    -0.00000
  Kinetic   133.61382   134.07660   134.83630     0.99158    -0.50524     0.04785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17792    -0.07320    -0.28497     0.00000    -0.27224     0.00000
  in kB      -2.36358    -0.97247    -3.78571     0.00000    -3.61658     0.00000
  external pressure =       -2.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.60
      direct lattice vectors                 reciprocal lattice vectors
     4.436632473  0.000000000  0.000000000     0.225396177  0.000000000  0.000000000
     0.000000000  4.354446387 -0.382961816     0.000000000  0.227346252 -0.026198260
     0.000000000  0.712162540  6.180085309     0.000000000  0.014087982  0.160186635

  length of vectors
     4.436632473  4.371254178  6.220983034     0.225396177  0.228850753  0.160804941


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.336E-13 0.313E+01 0.144E+01   0.274E-14 -.469E+01 -.127E+01   0.694E-17 0.155E+01 -.260E+00   0.498E-15 -.570E-03 -.589E-03
   -.205E-13 -.151E+01 0.274E+01   -.204E-14 0.188E+01 -.322E+01   -.694E-17 -.243E+00 0.473E+00   -.942E-15 0.402E-03 -.752E-03
   -.364E-13 0.151E+01 -.274E+01   -.287E-14 -.188E+01 0.322E+01   0.694E-17 0.243E+00 -.473E+00   0.543E-15 -.402E-03 0.752E-03
   -.221E-13 -.313E+01 -.144E+01   0.194E-14 0.469E+01 0.127E+01   -.694E-17 -.155E+01 0.260E+00   -.106E-14 0.570E-03 0.589E-03
 -----------------------------------------------------------------------------------------------
   -.113E-12 0.173E-05 0.156E-04   -.230E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.963E-15 0.315E-10 0.574E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32747      3.69333      4.42169         0.000000     -0.017746     -0.087760
      1.10916      1.42040      4.52441         0.000000      0.130736     -0.011380
      3.32747      3.64621      1.27272         0.000000     -0.130736      0.011380
      1.10916      1.37328      1.37543         0.000000      0.017746      0.087760
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.33917351 eV

  energy  without entropy=      -16.34125880  energy(sigma->0) =      -16.33986861
 
 d Force = 0.2892119E-02[ 0.273E-02, 0.305E-02]  d Energy = 0.5130853E-02-0.224E-02
 d Force = 0.6161520E-01[ 0.558E-01, 0.674E-01]  d Ewald  =-0.1237531E+01 0.130E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.7497: real time    4.8494


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0085
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8968: real time    0.9030
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9116: real time    0.9234

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4184926E-02  (-0.5824472E-01)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1924905 magnetization 

 Broyden mixing:
  rms(total) = 0.34360E-01    rms(broyden)= 0.34359E-01
  rms(prec ) = 0.63716E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.81722630
  Ewald energy   TEWEN  =      -654.00602945
  -Hartree energ DENC   =       -20.87241354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.60296128
  PAW double counting   =      1127.79774225     -912.16430367
  entropy T*S    EENTRO =         0.00123624
  eigenvalues    EBANDS =        34.51781417
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34335801 eV

  energy without entropy =      -16.34459425  energy(sigma->0) =      -16.34377009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0110: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9325: real time    0.9408
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9552: real time    0.9638

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.1472269E-02  (-0.2084682E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1961430 magnetization 

 Broyden mixing:
  rms(total) = 0.22382E-01    rms(broyden)= 0.22382E-01
  rms(prec ) = 0.39960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7060
  1.7060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.81722630
  Ewald energy   TEWEN  =      -654.00602945
  -Hartree energ DENC   =       -21.05946764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62636342
  PAW double counting   =      1121.74002292     -906.10432867
  entropy T*S    EENTRO =         0.00129500
  eigenvalues    EBANDS =        34.72742824
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34188574 eV

  energy without entropy =      -16.34318075  energy(sigma->0) =      -16.34231741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9601: real time    0.9619
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9741: real time    0.9845

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.1868737E-02  (-0.3568737E-03)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1900062 magnetization 

 Broyden mixing:
  rms(total) = 0.45687E-02    rms(broyden)= 0.45686E-02
  rms(prec ) = 0.60851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5406
  0.9158  2.1654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.81722630
  Ewald energy   TEWEN  =      -654.00602945
  -Hartree energ DENC   =       -21.31657810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66492608
  PAW double counting   =      1106.25719006     -890.61869423
  entropy T*S    EENTRO =         0.00137515
  eigenvalues    EBANDS =        35.02208838
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34001701 eV

  energy without entropy =      -16.34139216  energy(sigma->0) =      -16.34047539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9614: real time    0.9629
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9753: real time    0.9852

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) : 0.1778255E-06  (-0.1463151E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1891569 magnetization 

 Broyden mixing:
  rms(total) = 0.36249E-02    rms(broyden)= 0.36249E-02
  rms(prec ) = 0.40459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8924
  0.9998  2.3387  2.3387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.81722630
  Ewald energy   TEWEN  =      -654.00602945
  -Hartree energ DENC   =       -21.33571807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66874772
  PAW double counting   =      1107.34634978     -891.70432699
  entropy T*S    EENTRO =         0.00137534
  eigenvalues    EBANDS =        35.04152302
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34001683 eV

  energy without entropy =      -16.34139217  energy(sigma->0) =      -16.34047528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7253: real time    0.7263
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7300: real time    0.7400

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1277049E-05  (-0.8728615E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1891569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.81722630
  Ewald energy   TEWEN  =      -654.00602945
  -Hartree energ DENC   =       -21.33878617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.66990696
  PAW double counting   =      1111.42867995     -895.78139760
  entropy T*S    EENTRO =         0.00136932
  eigenvalues    EBANDS =        35.04049554
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34001811 eV

  energy without entropy =      -16.34138743  energy(sigma->0) =      -16.34047455


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -86.0538       2 -86.0848       3 -86.0848       4 -86.0538
 
 
 
 E-fermi :   6.8530     XC(G=0):  -9.5326     alpha+bet :-11.7387


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3552      2.00000
      2      -3.0742      2.00000
      3      -0.4438      2.00000
      4       1.4253      2.00000
      5       2.1310      2.00000
      6       3.3850      2.00000
      7       3.6171      2.00000
      8       5.2146      2.00000
      9       5.2165      2.00000
     10       5.4579      2.00000
     11       9.1151     -0.00000
     12       9.9491     -0.00000
     13      10.2000     -0.00000
     14      10.2484     -0.00000
     15      11.2067     -0.00000
     16      11.5356     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2440      2.00000
      2      -2.9620      2.00000
      3      -0.8485      2.00000
      4       1.4495      2.00000
      5       1.7490      2.00000
      6       3.6714      2.00000
      7       3.7055      2.00000
      8       5.2034      2.00000
      9       5.4027      2.00000
     10       5.6405      2.00000
     11       9.2786     -0.00000
     12       9.5390     -0.00000
     13       9.7652     -0.00000
     14      10.0552     -0.00000
     15      11.0736     -0.00000
     16      11.3147     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9124      2.00000
      2      -2.6270      2.00000
      3      -1.7402      2.00000
      4       0.6389      2.00000
      5       1.8981      2.00000
      6       4.0749      2.00000
      7       4.2951      2.00000
      8       4.6187      2.00000
      9       5.8490      2.00000
     10       6.4492      2.01503
     11       8.0868     -0.00000
     12       8.3173     -0.00000
     13       9.9806     -0.00000
     14      10.3541     -0.00000
     15      10.4843     -0.00000
     16      10.8746     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3681      2.00000
      2      -2.7266      2.00000
      3      -2.0751      2.00000
      4      -0.3921      2.00000
      5       2.3997      2.00000
      6       3.8464      2.00000
      7       4.7246      2.00000
      8       5.0604      2.00000
      9       6.5455      2.05193
     10       6.8194      1.28001
     11       7.0712     -0.06437
     12       7.3458     -0.00271
     13       8.7244     -0.00000
     14       9.3868     -0.00000
     15      10.8200     -0.00000
     16      11.7107     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6279      2.00000
      2      -3.6279      2.00000
      3      -1.3203      2.00000
      4      -1.3203      2.00000
      5       3.0706      2.00000
      6       3.0706      2.00000
      7       5.5731      2.00000
      8       5.5731      2.00000
      9       6.0709      2.00000
     10       6.0709      2.00000
     11       7.4827     -0.00008
     12       7.4827     -0.00008
     13       8.3727     -0.00000
     14       8.3727     -0.00000
     15      11.3594     -0.00000
     16      11.3594     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2436      2.00000
      2      -2.9619      2.00000
      3      -0.8332      2.00000
      4       1.4597      2.00000
      5       1.7602      2.00000
      6       3.5228      2.00000
      7       3.8188      2.00000
      8       5.2210      2.00000
      9       5.3567      2.00000
     10       5.6402      2.00000
     11       9.3088     -0.00000
     12       9.4224     -0.00000
     13       9.8535     -0.00000
     14      10.0533     -0.00000
     15      11.0621     -0.00000
     16      11.2041     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1336      2.00000
      2      -2.8506      2.00000
      3      -1.1010      2.00000
      4       1.2946      2.00000
      5       1.7272      2.00000
      6       3.0572      2.00000
      7       4.6279      2.00000
      8       4.8462      2.00000
      9       5.0550      2.00000
     10       6.5536      2.05560
     11       7.9585     -0.00000
     12       9.9429     -0.00000
     13      10.0097     -0.00000
     14      10.1492     -0.00000
     15      10.4834     -0.00000
     16      10.7204     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8061      2.00000
      2      -2.5189      2.00000
      3      -1.8062      2.00000
      4       0.5734      2.00000
      5       1.9953      2.00000
      6       2.9739      2.00000
      7       4.5431      2.00000
      8       4.8522      2.00000
      9       5.6389      2.00000
     10       6.5174      2.03905
     11       7.6496     -0.00000
     12       8.5955     -0.00000
     13       9.9120     -0.00000
     14      10.3983     -0.00000
     15      10.4881     -0.00000
     16      11.1850     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2711      2.00000
      2      -2.6935      2.00000
      3      -1.9750      2.00000
      4      -0.3533      2.00000
      5       2.4832      2.00000
      6       3.3713      2.00000
      7       3.8545      2.00000
      8       5.1792      2.00000
      9       5.3333      2.00000
     10       6.6927      1.98077
     11       7.2370     -0.02053
     12       8.7974     -0.00000
     13       8.8438     -0.00000
     14      10.5461     -0.00000
     15      10.8333     -0.00000
     16      10.9856     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5508      2.00000
      2      -3.5508      2.00000
      3      -1.2383      2.00000
      4      -1.2383      2.00000
      5       3.1269      2.00000
      6       3.1269      2.00000
      7       4.1353      2.00000
      8       4.1353      2.00000
      9       6.1515      2.00001
     10       6.1515      2.00001
     11       7.7391     -0.00000
     12       7.7391     -0.00000
     13       9.8334     -0.00000
     14       9.8334     -0.00000
     15      10.9899     -0.00000
     16      10.9899     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.9120      2.00000
      2      -2.6278      2.00000
      3      -1.7057      2.00000
      4       0.6784      2.00000
      5       1.9002      2.00000
      6       3.9328      2.00000
      7       4.3542      2.00000
      8       4.6445      2.00000
      9       5.7783      2.00000
     10       6.4268      2.01024
     11       8.0623     -0.00000
     12       8.2520     -0.00000
     13       9.9588     -0.00000
     14      10.3429     -0.00000
     15      10.3841     -0.00000
     16      11.0006     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8060      2.00000
      2      -2.5199      2.00000
      3      -1.7811      2.00000
      4       0.6019      2.00000
      5       1.9967      2.00000
      6       2.9370      2.00000
      7       4.5613      2.00000
      8       4.8196      2.00000
      9       5.6178      2.00000
     10       6.4880      2.02699
     11       7.6301     -0.00000
     12       8.5619     -0.00000
     13       9.8478     -0.00000
     14      10.3429     -0.00000
     15      10.4684     -0.00000
     16      11.2762     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4930      2.00000
      2      -2.2005      2.00000
      3      -2.0778      2.00000
      4       0.2940      2.00000
      5       2.2724      2.00000
      6       2.2805      2.00000
      7       4.1234      2.00000
      8       4.3134      2.00000
      9       4.9649      2.00000
     10       7.0130      0.01982
     11       7.1490     -0.05707
     12       9.1700     -0.00000
     13       9.7639     -0.00000
     14      10.6194     -0.00000
     15      10.9758     -0.00000
     16      12.1507     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9912      2.00000
      2      -2.6476      2.00000
      3      -1.6858      2.00000
      4      -0.2960      2.00000
      5       2.2402      2.00000
      6       2.7219      2.00000
      7       3.7075      2.00000
      8       3.8437      2.00000
      9       4.1675      2.00000
     10       5.7569      2.00000
     11       8.4767     -0.00000
     12       9.6403     -0.00000
     13      10.4041     -0.00000
     14      10.6582     -0.00000
     15      10.6852     -0.00000
     16      11.6606     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3439      2.00000
      2      -3.3439      2.00000
      3      -1.0180      2.00000
      4      -1.0180      2.00000
      5       2.7680      2.00000
      6       2.7680      2.00000
      7       3.2750      2.00000
      8       3.2750      2.00000
      9       4.7662      2.00000
     10       4.7662      2.00000
     11       9.6584     -0.00000
     12       9.6584     -0.00000
     13       9.9792     -0.00000
     14       9.9792     -0.00000
     15      11.7043     -0.00000
     16      11.7043     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3737      2.00000
      2      -2.6791      2.00000
      3      -2.0826      2.00000
      4      -0.3376      2.00000
      5       2.4004      2.00000
      6       3.8832      2.00000
      7       4.5995      2.00000
      8       5.0789      2.00000
      9       6.4548      2.01647
     10       6.7519      1.74599
     11       7.0442     -0.03990
     12       7.3031     -0.00656
     13       8.6552     -0.00000
     14       9.3064     -0.00000
     15      10.7700     -0.00000
     16      11.2845     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2768      2.00000
      2      -2.6506      2.00000
      3      -1.9829      2.00000
      4      -0.3039      2.00000
      5       2.4833      2.00000
      6       3.3132      2.00000
      7       3.8868      2.00000
      8       5.1607      2.00000
      9       5.2896      2.00000
     10       6.6111      2.07084
     11       7.2319     -0.02215
     12       8.6942     -0.00000
     13       8.7794     -0.00000
     14      10.4286     -0.00000
     15      10.8050     -0.00000
     16      10.9228     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9966      2.00000
      2      -2.6200      2.00000
      3      -1.6933      2.00000
      4      -0.2639      2.00000
      5       2.2094      2.00000
      6       2.7197      2.00000
      7       3.7035      2.00000
      8       3.8606      2.00000
      9       4.1350      2.00000
     10       5.7554      2.00000
     11       8.4211     -0.00000
     12       9.6027     -0.00000
     13      10.3688     -0.00000
     14      10.5820     -0.00000
     15      10.6541     -0.00000
     16      11.6661     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5722      2.00000
      2      -2.7379      2.00000
      3      -1.2516      2.00000
      4      -0.3826      2.00000
      5       1.6826      2.00000
      6       2.5535      2.00000
      7       3.0668      2.00000
      8       3.5595      2.00000
      9       3.7384      2.00000
     10       4.5597      2.00000
     11       9.1412     -0.00000
     12       9.7582     -0.00000
     13      10.0929     -0.00000
     14      11.7195     -0.00000
     15      11.7577     -0.00000
     16      12.1389     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0965      2.00000
      2      -3.0965      2.00000
      3      -0.7546      2.00000
      4      -0.7546      2.00000
      5       1.8260      2.00000
      6       1.8260      2.00000
      7       3.4350      2.00000
      8       3.4350      2.00000
      9       3.7686      2.00000
     10       3.7686      2.00000
     11       9.2168     -0.00000
     12       9.2168     -0.00000
     13      11.3630     -0.00000
     14      11.3630     -0.00000
     15      12.0346     -0.00000
     16      12.0346     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8004      2.00000
      2      -3.4108      2.00000
      3      -1.5116      2.00000
      4      -1.0810      2.00000
      5       2.9458      2.00000
      6       3.2358      2.00000
      7       5.3142      2.00000
      8       5.8032      2.00000
      9       5.9004      2.00000
     10       6.0503      2.00000
     11       7.1781     -0.04374
     12       7.7226     -0.00000
     13       8.2087     -0.00000
     14       8.3020     -0.00000
     15      11.0717     -0.00000
     16      11.4056     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7178      2.00000
      2      -3.3429      2.00000
      3      -1.4244      2.00000
      4      -1.0080      2.00000
      5       3.0070      2.00000
      6       3.2832      2.00000
      7       3.9243      2.00000
      8       4.2646      2.00000
      9       5.9323      2.00000
     10       6.3119      2.00088
     11       7.5110     -0.00003
     12       7.7798     -0.00000
     13       9.6402     -0.00000
     14       9.8537     -0.00000
     15      10.7528     -0.00000
     16      11.0310     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4902      2.00000
      2      -3.1680      2.00000
      3      -1.1835      2.00000
      4      -0.8199      2.00000
      5       2.5976      2.00000
      6       2.8900      2.00000
      7       3.1718      2.00000
      8       3.4007      2.00000
      9       4.5797      2.00000
     10       4.9056      2.00000
     11       9.4706     -0.00000
     12       9.6869     -0.00000
     13       9.8291     -0.00000
     14      10.0478     -0.00000
     15      11.5619     -0.00000
     16      11.6858     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1921      2.00000
      2      -2.9894      2.00000
      3      -0.8657      2.00000
      4      -0.6304      2.00000
      5       1.7241      2.00000
      6       1.9122      2.00000
      7       3.3631      2.00000
      8       3.5122      2.00000
      9       3.6600      2.00000
     10       3.8618      2.00000
     11       9.1432     -0.00000
     12       9.2719     -0.00000
     13      11.2611     -0.00000
     14      11.3754     -0.00000
     15      11.9607     -0.00000
     16      12.1186     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9767      2.00000
      2      -2.9767      2.00000
      3      -0.6287      2.00000
      4      -0.6287      2.00000
      5       1.4820      2.00000
      6       1.4820      2.00000
      7       3.3692      2.00000
      8       3.3692      2.00000
      9       3.5250      2.00000
     10       3.5250      2.00000
     11       8.9355     -0.00000
     12       8.9355     -0.00000
     13      12.0795     -0.00000
     14      12.0795     -0.00000
     15      12.1533     -0.00000
     16      12.1533     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.2161      2.00000
      2      -3.4535      2.00000
      3      -0.3003      2.00000
      4       1.5894      2.00000
      5       2.2092      2.00000
      6       3.5144      2.00000
      7       3.6571      2.00000
      8       4.9663      2.00000
      9       4.9936      2.00000
     10       6.3249      2.00121
     11       8.4120     -0.00000
     12       9.2151     -0.00000
     13      10.3274     -0.00000
     14      10.3697     -0.00000
     15      10.9342     -0.00000
     16      11.5516     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1049      2.00000
      2      -3.3416      2.00000
      3      -0.7062      2.00000
      4       1.1645      2.00000
      5       2.2919      2.00000
      6       3.7744      2.00000
      7       3.8052      2.00000
      8       5.1448      2.00000
      9       5.2909      2.00000
     10       6.1353      2.00000
     11       8.5095     -0.00000
     12       9.3984     -0.00000
     13       9.6850     -0.00000
     14       9.8699     -0.00000
     15      10.8803     -0.00000
     16      11.1790     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7732      2.00000
      2      -3.0078      2.00000
      3      -1.5994      2.00000
      4       0.2273      2.00000
      5       2.5958      2.00000
      6       4.1586      2.00000
      7       4.4273      2.00000
      8       5.3149      2.00000
      9       5.6042      2.00000
     10       6.2298      2.00010
     11       8.2170     -0.00000
     12       8.3964     -0.00000
     13       8.8845     -0.00000
     14       9.7381     -0.00000
     15      10.1586     -0.00000
     16      10.8888     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2289      2.00000
      2      -2.5868      2.00000
      3      -2.4585      2.00000
      4      -0.7901      2.00000
      5       3.1028      2.00000
      6       4.4834      2.00000
      7       4.9222      2.00000
      8       5.1907      2.00000
      9       6.2996      2.00065
     10       6.9294      0.40272
     11       6.9789      0.13407
     12       7.2488     -0.01709
     13       8.4289     -0.00000
     14       9.0242     -0.00000
     15       9.3937     -0.00000
     16      10.7328     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4884      2.00000
      2      -3.4884      2.00000
      3      -1.7090      2.00000
      4      -1.7090      2.00000
      5       3.7716      2.00000
      6       3.7716      2.00000
      7       5.7086      2.00000
      8       5.7086      2.00000
      9       6.1971      2.00004
     10       6.1971      2.00004
     11       7.2169     -0.02738
     12       7.2169     -0.02738
     13       8.0118     -0.00000
     14       8.0118     -0.00000
     15      10.0285     -0.00000
     16      10.0285     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1067      2.00000
      2      -3.3363      2.00000
      3      -0.6840      2.00000
      4       1.1630      2.00000
      5       2.2858      2.00000
      6       3.6500      2.00000
      7       3.8851      2.00000
      8       5.1117      2.00000
      9       5.3182      2.00000
     10       6.1546      2.00001
     11       8.5244     -0.00000
     12       9.4469     -0.00000
     13       9.5642     -0.00000
     14       9.9598     -0.00000
     15      10.9105     -0.00000
     16      10.9603     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9966      2.00000
      2      -3.2255      2.00000
      3      -0.9544      2.00000
      4       0.8862      2.00000
      5       2.3840      2.00000
      6       3.1554      2.00000
      7       4.5765      2.00000
      8       4.7339      2.00000
      9       5.7840      2.00000
     10       6.4173      2.00862
     11       8.0860     -0.00000
     12       8.6581     -0.00000
     13       9.6548     -0.00000
     14      10.0699     -0.00000
     15      10.5994     -0.00000
     16      11.0362     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6690      2.00000
      2      -2.8955      2.00000
      3      -1.6638      2.00000
      4       0.1585      2.00000
      5       2.6837      2.00000
      6       3.0902      2.00000
      7       4.5287      2.00000
      8       5.3142      2.00000
      9       5.7722      2.00000
     10       6.6635      2.03757
     11       7.4118     -0.00056
     12       8.2306     -0.00000
     13       8.9827     -0.00000
     14      10.0343     -0.00000
     15      10.7752     -0.00000
     16      11.3108     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1336      2.00000
      2      -2.5541      2.00000
      3      -2.3551      2.00000
      4      -0.7519      2.00000
      5       3.1731      2.00000
      6       3.4969      2.00000
      7       4.5382      2.00000
      8       5.0764      2.00000
      9       5.3326      2.00000
     10       6.7631      1.68184
     11       6.9395      0.33843
     12       8.5183     -0.00000
     13       8.9349     -0.00000
     14       9.4765     -0.00000
     15      10.5454     -0.00000
     16      10.6862     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4126      2.00000
      2      -3.4126      2.00000
      3      -1.6253      2.00000
      4      -1.6253      2.00000
      5       3.7978      2.00000
      6       3.7978      2.00000
      7       4.3095      2.00000
      8       4.3095      2.00000
      9       5.8314      2.00000
     10       5.8314      2.00000
     11       7.8463     -0.00000
     12       7.8463     -0.00000
     13       9.5428     -0.00000
     14       9.5428     -0.00000
     15      10.0733     -0.00000
     16      10.0733     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7772      2.00000
      2      -2.9980      2.00000
      3      -1.5558      2.00000
      4       0.2409      2.00000
      5       2.5811      2.00000
      6       4.0579      2.00000
      7       4.4245      2.00000
      8       5.3940      2.00000
      9       5.5349      2.00000
     10       6.2201      2.00007
     11       8.2060     -0.00000
     12       8.3493     -0.00000
     13       8.9161     -0.00000
     14       9.6664     -0.00000
     15      10.0503     -0.00000
     16      11.0655     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6711      2.00000
      2      -2.8909      2.00000
      3      -1.6325      2.00000
      4       0.1691      2.00000
      5       2.6778      2.00000
      6       3.0419      2.00000
      7       4.5373      2.00000
      8       5.3162      2.00000
      9       5.7755      2.00000
     10       6.6324      2.06552
     11       7.3844     -0.00112
     12       8.2000     -0.00000
     13       8.9910     -0.00000
     14      10.0011     -0.00000
     15      10.6934     -0.00000
     16      11.3382     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3578      2.00000
      2      -2.5742      2.00000
      3      -1.9333      2.00000
      4      -0.1240      2.00000
      5       2.3748      2.00000
      6       2.9634      2.00000
      7       3.8503      2.00000
      8       5.0516      2.00000
      9       5.1426      2.00000
     10       6.6858      1.99722
     11       7.2493     -0.01695
     12       8.9169     -0.00000
     13       9.2553     -0.00000
     14      10.2019     -0.00000
     15      11.1005     -0.00000
     16      11.5912     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8552      2.00000
      2      -2.5073      2.00000
      3      -2.0653      2.00000
      4      -0.6987      2.00000
      5       2.3553      2.00000
      6       3.3848      2.00000
      7       3.8403      2.00000
      8       3.8789      2.00000
      9       4.6215      2.00000
     10       5.4343      2.00000
     11       8.5769     -0.00000
     12       9.6441     -0.00000
     13      10.0548     -0.00000
     14      10.2626     -0.00000
     15      10.7863     -0.00000
     16      11.2401     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2065      2.00000
      2      -3.2065      2.00000
      3      -1.4071      2.00000
      4      -1.4071      2.00000
      5       2.8895      2.00000
      6       2.8895      2.00000
      7       3.9553      2.00000
      8       3.9553      2.00000
      9       4.5000      2.00000
     10       4.5000      2.00000
     11       9.7108     -0.00000
     12       9.7108     -0.00000
     13      10.0722     -0.00000
     14      10.0722     -0.00000
     15      11.0123     -0.00000
     16      11.0123     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2407      2.00000
      2      -2.5317      2.00000
      3      -2.4490      2.00000
      4      -0.7596      2.00000
      5       3.0771      2.00000
      6       4.5847      2.00000
      7       4.7227      2.00000
      8       5.2493      2.00000
      9       6.2165      2.00006
     10       6.8891      0.69991
     11       6.9773      0.14101
     12       7.1868     -0.03984
     13       8.3635     -0.00000
     14       8.8400     -0.00000
     15       9.4911     -0.00000
     16      10.6804     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1436      2.00000
      2      -2.5023      2.00000
      3      -2.3521      2.00000
      4      -0.7262      2.00000
      5       3.1562      2.00000
      6       3.4218      2.00000
      7       4.6260      2.00000
      8       5.0315      2.00000
      9       5.3234      2.00000
     10       6.7294      1.85589
     11       6.9036      0.58666
     12       8.4053     -0.00000
     13       8.8793     -0.00000
     14       9.4949     -0.00000
     15      10.4291     -0.00000
     16      10.6127     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8628      2.00000
      2      -2.4733      2.00000
      3      -2.0673      2.00000
      4      -0.6834      2.00000
      5       2.3122      2.00000
      6       3.3787      2.00000
      7       3.8333      2.00000
      8       3.8800      2.00000
      9       4.6485      2.00000
     10       5.4364      2.00000
     11       8.5272     -0.00000
     12       9.6400     -0.00000
     13       9.9358     -0.00000
     14      10.2712     -0.00000
     15      10.7443     -0.00000
     16      11.1875     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4369      2.00000
      2      -2.5954      2.00000
      3      -1.6338      2.00000
      4      -0.7903      2.00000
      5       1.7844      2.00000
      6       2.6731      2.00000
      7       3.2827      2.00000
      8       3.7433      2.00000
      9       4.2733      2.00000
     10       4.5153      2.00000
     11       9.5751     -0.00000
     12       9.8021     -0.00000
     13      10.1795     -0.00000
     14      10.8671     -0.00000
     15      11.0516     -0.00000
     16      11.8699     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9585      2.00000
      2      -2.9585      2.00000
      3      -1.1489      2.00000
      4      -1.1489      2.00000
      5       1.9399      2.00000
      6       1.9399      2.00000
      7       3.4362      2.00000
      8       3.4362      2.00000
      9       4.2101      2.00000
     10       4.2101      2.00000
     11       9.6272     -0.00000
     12       9.6272     -0.00000
     13      10.7756     -0.00000
     14      10.7756     -0.00000
     15      11.5143     -0.00000
     16      11.5143     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6615      2.00000
      2      -3.2709      2.00000
      3      -1.8947      2.00000
      4      -1.4757      2.00000
      5       3.6394      2.00000
      6       3.9461      2.00000
      7       5.4441      2.00000
      8       5.9345      2.00000
      9       6.0395      2.00000
     10       6.1874      2.00003
     11       6.9210      0.45974
     12       7.4531     -0.00019
     13       7.8080     -0.00000
     14       7.9335     -0.00000
     15       9.8795     -0.00000
     16      10.2284     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5787      2.00000
      2      -3.2028      2.00000
      3      -1.8091      2.00000
      4      -1.4045      2.00000
      5       3.6717      2.00000
      6       3.9665      2.00000
      7       4.0904      2.00000
      8       4.4269      2.00000
      9       5.6432      2.00000
     10       6.0118      2.00000
     11       7.6394     -0.00000
     12       7.9048     -0.00000
     13       9.2508     -0.00000
     14       9.5096     -0.00000
     15       9.9510     -0.00000
     16      10.2703     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3509      2.00000
      2      -3.0277      2.00000
      3      -1.5726      2.00000
      4      -1.2212      2.00000
      5       2.7071      2.00000
      6       3.0005      2.00000
      7       3.8679      2.00000
      8       4.0909      2.00000
      9       4.3582      2.00000
     10       4.6338      2.00000
     11       9.5567     -0.00000
     12       9.6885     -0.00000
     13       9.9432     -0.00000
     14      10.1375     -0.00000
     15      10.8766     -0.00000
     16      11.0987     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0524      2.00000
      2      -2.8488      2.00000
      3      -1.2603      2.00000
      4      -1.0350      2.00000
      5       1.8310      2.00000
      6       2.0189      2.00000
      7       3.3484      2.00000
      8       3.5478      2.00000
      9       4.1525      2.00000
     10       4.2769      2.00000
     11       9.5238     -0.00000
     12       9.6676     -0.00000
     13      10.6853     -0.00000
     14      10.8244     -0.00000
     15      11.4422     -0.00000
     16      11.5432     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8364      2.00000
      2      -2.8364      2.00000
      3      -1.0287      2.00000
      4      -1.0287      2.00000
      5       1.5822      2.00000
      6       1.5822      2.00000
      7       3.0926      2.00000
      8       3.0926      2.00000
      9       4.2776      2.00000
     10       4.2776      2.00000
     11       9.3806     -0.00000
     12       9.3806     -0.00000
     13      10.7885     -0.00000
     14      10.7885     -0.00000
     15      12.2772     -0.00000
     16      12.2772     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2282      2.00000
      2      -2.5600      2.00000
      3      -2.4677      2.00000
      4      -0.7155      2.00000
      5       3.1289      2.00000
      6       4.5186      2.00000
      7       4.7369      2.00000
      8       5.2488      2.00000
      9       6.1883      2.00003
     10       6.8693      0.86242
     11       6.9453      0.30352
     12       7.1670     -0.04887
     13       8.4075     -0.00000
     14       8.8782     -0.00000
     15       9.4055     -0.00000
     16      10.8131     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1314      2.00000
      2      -2.5241      2.00000
      3      -2.3755      2.00000
      4      -0.6850      2.00000
      5       3.2087      2.00000
      6       3.4314      2.00000
      7       4.5391      2.00000
      8       5.0269      2.00000
      9       5.3026      2.00000
     10       6.7504      1.75407
     11       6.9446      0.30768
     12       8.3614     -0.00000
     13       8.8670     -0.00000
     14       9.3897     -0.00000
     15      10.4841     -0.00000
     16      10.7217     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8516      2.00000
      2      -2.4866      2.00000
      3      -2.0929      2.00000
      4      -0.6526      2.00000
      5       2.3191      2.00000
      6       3.4092      2.00000
      7       3.8214      2.00000
      8       3.8688      2.00000
      9       4.6106      2.00000
     10       5.4746      2.00000
     11       8.5481     -0.00000
     12       9.5335     -0.00000
     13       9.9717     -0.00000
     14      10.2449     -0.00000
     15      10.7197     -0.00000
     16      11.2458     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4280      2.00000
      2      -2.5996      2.00000
      3      -1.6554      2.00000
      4      -0.7799      2.00000
      5       1.7803      2.00000
      6       2.6528      2.00000
      7       3.2919      2.00000
      8       3.8043      2.00000
      9       4.2958      2.00000
     10       4.4889      2.00000
     11       9.5476     -0.00000
     12       9.7567     -0.00000
     13      10.2018     -0.00000
     14      10.7519     -0.00000
     15      11.1029     -0.00000
     16      11.8480     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9543      2.00000
      2      -2.9543      2.00000
      3      -1.1591      2.00000
      4      -1.1591      2.00000
      5       1.9262      2.00000
      6       1.9262      2.00000
      7       3.4794      2.00000
      8       3.4794      2.00000
      9       4.2091      2.00000
     10       4.2091      2.00000
     11       9.5842     -0.00000
     12       9.5842     -0.00000
     13      10.7254     -0.00000
     14      10.7254     -0.00000
     15      11.5550     -0.00000
     16      11.5550     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7685      2.00000
      2      -3.0185      2.00000
      3      -1.5741      2.00000
      4       0.2888      2.00000
      5       2.6152      2.00000
      6       4.0675      2.00000
      7       4.4424      2.00000
      8       5.2917      2.00000
      9       5.5171      2.00000
     10       6.2170      2.00007
     11       8.1805     -0.00000
     12       8.3388     -0.00000
     13       8.8240     -0.00000
     14       9.7195     -0.00000
     15      10.1336     -0.00000
     16      11.0760     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6626      2.00000
      2      -2.9110      2.00000
      3      -1.6480      2.00000
      4       0.2098      2.00000
      5       2.7124      2.00000
      6       3.0455      2.00000
      7       4.5178      2.00000
      8       5.2764      2.00000
      9       5.7791      2.00000
     10       6.6067      2.07090
     11       7.3525     -0.00234
     12       8.2529     -0.00000
     13       8.9262     -0.00000
     14       9.9730     -0.00000
     15      10.7499     -0.00000
     16      11.3862     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3497      2.00000
      2      -2.5933      2.00000
      3      -1.9412      2.00000
      4      -0.1034      2.00000
      5       2.3688      2.00000
      6       2.9951      2.00000
      7       3.8655      2.00000
      8       5.0465      2.00000
      9       5.0887      2.00000
     10       6.7430      1.79262
     11       7.2714     -0.01173
     12       8.8572     -0.00000
     13       9.1896     -0.00000
     14      10.1952     -0.00000
     15      11.1007     -0.00000
     16      11.6336     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8482      2.00000
      2      -2.5072      2.00000
      3      -2.0820      2.00000
      4      -0.6987      2.00000
      5       2.3382      2.00000
      6       3.4089      2.00000
      7       3.8597      2.00000
      8       3.8936      2.00000
      9       4.6048      2.00000
     10       5.4813      2.00000
     11       8.6079     -0.00000
     12       9.5742     -0.00000
     13      10.0172     -0.00000
     14      10.1912     -0.00000
     15      10.8122     -0.00000
     16      11.1991     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.2017      2.00000
      2      -3.2017      2.00000
      3      -1.4186      2.00000
      4      -1.4186      2.00000
      5       2.8658      2.00000
      6       2.8658      2.00000
      7       4.0033      2.00000
      8       4.0033      2.00000
      9       4.5176      2.00000
     10       4.5176      2.00000
     11       9.7187     -0.00000
     12       9.7187     -0.00000
     13      10.0473     -0.00000
     14      10.0473     -0.00000
     15      10.9196     -0.00000
     16      10.9196     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.1024      2.00000
      2      -3.3466      2.00000
      3      -0.6977      2.00000
      4       1.2022      2.00000
      5       2.2998      2.00000
      6       3.6548      2.00000
      7       3.8980      2.00000
      8       5.1030      2.00000
      9       5.2606      2.00000
     10       6.1430      2.00001
     11       8.4931     -0.00000
     12       9.4279     -0.00000
     13       9.5397     -0.00000
     14       9.9694     -0.00000
     15      11.0124     -0.00000
     16      11.0371     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9922      2.00000
      2      -3.2357      2.00000
      3      -0.9639      2.00000
      4       0.9125      2.00000
      5       2.3999      2.00000
      6       3.1482      2.00000
      7       4.5956      2.00000
      8       4.7514      2.00000
      9       5.7193      2.00000
     10       6.4053      2.00687
     11       8.0640     -0.00000
     12       8.6119     -0.00000
     13       9.7284     -0.00000
     14      10.0776     -0.00000
     15      10.6019     -0.00000
     16      11.0788     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6648      2.00000
      2      -2.9053      2.00000
      3      -1.6668      2.00000
      4       0.1660      2.00000
      5       2.7029      2.00000
      6       3.0678      2.00000
      7       4.5827      2.00000
      8       5.2873      2.00000
      9       5.7923      2.00000
     10       6.6316      2.06591
     11       7.3689     -0.00161
     12       8.2879     -0.00000
     13       8.9476     -0.00000
     14      10.0671     -0.00000
     15      10.7291     -0.00000
     16      11.3315     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1299      2.00000
      2      -2.5530      2.00000
      3      -2.3640      2.00000
      4      -0.7544      2.00000
      5       3.1935      2.00000
      6       3.4644      2.00000
      7       4.5739      2.00000
      8       5.0982      2.00000
      9       5.3016      2.00000
     10       6.8199      1.27593
     11       6.9773      0.14081
     12       8.4496     -0.00000
     13       8.9594     -0.00000
     14       9.4577     -0.00000
     15      10.4480     -0.00000
     16      10.6734     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.4097      2.00000
      2      -3.4097      2.00000
      3      -1.6321      2.00000
      4      -1.6321      2.00000
      5       3.8083      2.00000
      6       3.8083      2.00000
      7       4.2859      2.00000
      8       4.2859      2.00000
      9       5.8875      2.00000
     10       5.8875      2.00000
     11       7.8804     -0.00000
     12       7.8804     -0.00000
     13       9.4602     -0.00000
     14       9.4602     -0.00000
     15      10.0514     -0.00000
     16      10.0514     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8089      2.00000
      2      -4.1719      2.00000
      3       0.1246      2.00000
      4       0.8058      2.00000
      5       3.8486      2.00000
      6       3.8833      2.00000
      7       3.9700      2.00000
      8       4.4239      2.00000
      9       4.4783      2.00000
     10       6.0347      2.00000
     11       8.1531     -0.00000
     12       9.5526     -0.00000
     13      10.1807     -0.00000
     14      10.3236     -0.00000
     15      10.6857     -0.00000
     16      10.7246     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6975      2.00000
      2      -4.0604      2.00000
      3      -0.2859      2.00000
      4       0.3840      2.00000
      5       3.9499      2.00000
      6       4.0994      2.00000
      7       4.1799      2.00000
      8       4.6257      2.00000
      9       4.7428      2.00000
     10       6.1403      2.00001
     11       7.8997     -0.00000
     12       9.7195     -0.00000
     13       9.9960     -0.00000
     14      10.0798     -0.00000
     15      10.3001     -0.00000
     16      10.3413     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3657      2.00000
      2      -3.7280      2.00000
      3      -1.1850      2.00000
      4      -0.5298      2.00000
      5       4.2618      2.00000
      6       4.5004      2.00000
      7       4.7823      2.00000
      8       5.0848      2.00000
      9       5.3925      2.00000
     10       6.4457      2.01419
     11       7.2691     -0.01221
     12       8.5884     -0.00000
     13       8.8654     -0.00000
     14       9.1566     -0.00000
     15       9.3857     -0.00000
     16       9.5020     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.8208      2.00000
      2      -3.1818      2.00000
      3      -2.1757      2.00000
      4      -1.5293      2.00000
      5       4.7633      2.00000
      6       5.1320      2.00000
      7       5.5033      2.00000
      8       5.8074      2.00000
      9       5.9813      2.00000
     10       6.6580      2.04469
     11       6.8778      0.79135
     12       7.3165     -0.00503
     13       7.7469     -0.00000
     14       7.9176     -0.00000
     15       8.3371     -0.00000
     16       8.5700     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0794      2.00000
      2      -3.0794      2.00000
      3      -2.4377      2.00000
      4      -2.4377      2.00000
      5       5.3642      2.00000
      6       5.3642      2.00000
      7       6.1270      2.00000
      8       6.1270      2.00000
      9       6.4026      2.00652
     10       6.4026      2.00652
     11       6.7825      1.55703
     12       6.7825      1.55703
     13       7.3387     -0.00317
     14       7.3387     -0.00317
     15       7.8119     -0.00000
     16       7.8119     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.7014      2.00000
      2      -4.0545      2.00000
      3      -0.2569      2.00000
      4       0.3816      2.00000
      5       3.9429      2.00000
      6       4.0173      2.00000
      7       4.2145      2.00000
      8       4.5688      2.00000
      9       4.7705      2.00000
     10       6.1589      2.00001
     11       7.9544     -0.00000
     12       9.7846     -0.00000
     13       9.9440     -0.00000
     14      10.0356     -0.00000
     15      10.2626     -0.00000
     16      10.4280     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5912      2.00000
      2      -3.9442      2.00000
      3      -0.5312      2.00000
      4       0.1121      2.00000
      5       3.5031      2.00000
      6       4.0127      2.00000
      7       4.0648      2.00000
      8       5.0754      2.00000
      9       5.6528      2.00000
     10       6.2610      2.00023
     11       7.7723     -0.00000
     12       8.5208     -0.00000
     13       9.0328     -0.00000
     14       9.8221     -0.00000
     15      10.4324     -0.00000
     16      10.9467     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2632      2.00000
      2      -3.6159      2.00000
      3      -1.2479      2.00000
      4      -0.5990      2.00000
      5       3.4513      2.00000
      6       3.9549      2.00000
      7       4.3610      2.00000
      8       6.0520      2.00000
      9       6.5022      2.03254
     10       6.5714      2.06296
     11       7.1300     -0.06459
     12       7.3766     -0.00134
     13       7.6419     -0.00000
     14       9.3065     -0.00000
     15      10.3926     -0.00000
     16      11.0062     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7271      2.00000
      2      -3.0791      2.00000
      3      -2.1431      2.00000
      4      -1.4932      2.00000
      5       3.8727      2.00000
      6       4.3687      2.00000
      7       4.8315      2.00000
      8       5.7135      2.00000
      9       6.2004      2.00004
     10       6.3509      2.00221
     11       7.0784     -0.06756
     12       7.2306     -0.02258
     13       7.9148     -0.00000
     14       8.6152     -0.00000
     15       9.3463     -0.00000
     16      10.0097     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.0046      2.00000
      2      -3.0046      2.00000
      3      -2.3555      2.00000
      4      -2.3555      2.00000
      5       4.6273      2.00000
      6       4.6273      2.00000
      7       5.0800      2.00000
      8       5.0800      2.00000
      9       5.6761      2.00000
     10       5.6761      2.00000
     11       7.6795     -0.00000
     12       7.6795     -0.00000
     13       8.3333     -0.00000
     14       8.3333     -0.00000
     15       8.9405     -0.00000
     16       8.9405     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3736      2.00000
      2      -3.7168      2.00000
      3      -1.1325      2.00000
      4      -0.5188      2.00000
      5       4.2418      2.00000
      6       4.4243      2.00000
      7       4.7816      2.00000
      8       4.9885      2.00000
      9       5.3729      2.00000
     10       6.4803      2.02425
     11       7.3674     -0.00167
     12       8.5922     -0.00000
     13       8.8385     -0.00000
     14       9.0925     -0.00000
     15       9.3538     -0.00000
     16       9.3985     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2673      2.00000
      2      -3.6105      2.00000
      3      -1.2104      2.00000
      4      -0.5902      2.00000
      5       3.3960      2.00000
      6       3.9592      2.00000
      7       4.3410      2.00000
      8       6.0282      2.00000
      9       6.5254      2.04265
     10       6.5394      2.04911
     11       7.1023     -0.07077
     12       7.4253     -0.00040
     13       7.6126     -0.00000
     14       9.2996     -0.00000
     15      10.3849     -0.00000
     16      10.8578     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9534      2.00000
      2      -3.2964      2.00000
      3      -1.5152      2.00000
      4      -0.8789      2.00000
      5       2.7306      2.00000
      6       3.2690      2.00000
      7       4.6007      2.00000
      8       5.5031      2.00000
      9       6.0423      2.00000
     10       6.7603      1.69860
     11       6.9471      0.29262
     12       7.5848     -0.00000
     13       8.3664     -0.00000
     14       9.1128     -0.00000
     15      11.4521     -0.00000
     16      11.6884     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4496      2.00000
      2      -2.7926      2.00000
      3      -2.0948      2.00000
      4      -1.4447      2.00000
      5       2.7245      2.00000
      6       3.2487      2.00000
      7       4.2090      2.00000
      8       4.6773      2.00000
      9       5.2460      2.00000
     10       6.3298      2.00136
     11       7.3709     -0.00154
     12       8.3591     -0.00000
     13       9.1432     -0.00000
     14       9.6901     -0.00000
     15      11.1386     -0.00000
     16      11.6567     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7984      2.00000
      2      -2.7984      2.00000
      3      -2.1425      2.00000
      4      -2.1425      2.00000
      5       3.2743      2.00000
      6       3.2743      2.00000
      7       3.7929      2.00000
      8       3.7929      2.00000
      9       5.7415      2.00000
     10       5.7415      2.00000
     11       7.9152     -0.00000
     12       7.9152     -0.00000
     13      10.1751     -0.00000
     14      10.1751     -0.00000
     15      10.8108     -0.00000
     16      10.8108     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8385      2.00000
      2      -3.1725      2.00000
      3      -2.1094      2.00000
      4      -1.5020      2.00000
      5       4.7271      2.00000
      6       5.0887      2.00000
      7       5.4651      2.00000
      8       5.6659      2.00000
      9       5.9752      2.00000
     10       6.7617      1.69061
     11       6.9029      0.59181
     12       7.2737     -0.01127
     13       7.7331     -0.00000
     14       7.7859     -0.00000
     15       8.2654     -0.00000
     16       8.5659     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7411      2.00000
      2      -3.0751      2.00000
      3      -2.0818      2.00000
      4      -1.4707      2.00000
      5       3.7821      2.00000
      6       4.3744      2.00000
      7       4.7972      2.00000
      8       5.6989      2.00000
      9       6.2301      2.00010
     10       6.3758      2.00380
     11       7.0388     -0.03220
     12       7.2317     -0.02219
     13       7.7970     -0.00000
     14       8.6169     -0.00000
     15       9.3421     -0.00000
     16       9.8566     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4592      2.00000
      2      -2.7935      2.00000
      3      -2.0548      2.00000
      4      -1.4316      2.00000
      5       2.6710      2.00000
      6       3.2477      2.00000
      7       4.2012      2.00000
      8       4.6768      2.00000
      9       5.2311      2.00000
     10       6.3792      2.00408
     11       7.3816     -0.00119
     12       8.3259     -0.00000
     13       9.0948     -0.00000
     14       9.6505     -0.00000
     15      11.1268     -0.00000
     16      11.4742     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0310      2.00000
      2      -2.3671      2.00000
      3      -2.1802      2.00000
      4      -1.5383      2.00000
      5       2.1411      2.00000
      6       2.6922      2.00000
      7       3.0566      2.00000
      8       3.5866      2.00000
      9       5.5154      2.00000
     10       6.2368      2.00012
     11       7.7309     -0.00000
     12       8.3472     -0.00000
     13      10.6346     -0.00000
     14      11.2402     -0.00000
     15      11.3194     -0.00000
     16      12.0976     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5487      2.00000
      2      -2.5487      2.00000
      3      -1.8908      2.00000
      4      -1.8908      2.00000
      5       2.3086      2.00000
      6       2.3086      2.00000
      7       2.8455      2.00000
      8       2.8455      2.00000
      9       5.9163      2.00000
     10       5.9163      2.00000
     11       8.0973     -0.00000
     12       8.0973     -0.00000
     13      11.4178     -0.00000
     14      11.4178     -0.00000
     15      11.8442     -0.00000
     16      11.8442     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2541      2.00000
      2      -2.8627      2.00000
      3      -2.6150      2.00000
      4      -2.2110      2.00000
      5       5.2508      2.00000
      6       5.5599      2.00000
      7       5.8148      2.00000
      8       6.2858      2.00045
      9       6.3906      2.00515
     10       6.4185      2.00881
     11       6.5134      2.03729
     12       6.8799      0.77449
     13       7.0948     -0.07084
     14       7.2142     -0.02838
     15       7.7504     -0.00000
     16       8.0526     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1711      2.00000
      2      -2.7937      2.00000
      3      -2.5317      2.00000
      4      -2.1419      2.00000
      5       4.3957      2.00000
      6       4.7344      2.00000
      7       4.9460      2.00000
      8       5.1999      2.00000
      9       5.6003      2.00000
     10       5.8025      2.00000
     11       7.5164     -0.00003
     12       7.7422     -0.00000
     13       8.2156     -0.00000
     14       8.4228     -0.00000
     15       8.7043     -0.00000
     16       8.9673     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9420      2.00000
      2      -2.6166      2.00000
      3      -2.3014      2.00000
      4      -1.9642      2.00000
      5       3.0795      2.00000
      6       3.3739      2.00000
      7       3.6514      2.00000
      8       3.9518      2.00000
      9       5.6382      2.00000
     10       5.8876      2.00000
     11       7.7694     -0.00000
     12       8.0360     -0.00000
     13      10.0298     -0.00000
     14      10.2435     -0.00000
     15      10.5840     -0.00000
     16      10.8012     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6417      2.00000
      2      -2.4360      2.00000
      3      -1.9973      2.00000
      4      -1.7831      2.00000
      5       2.1925      2.00000
      6       2.3817      2.00000
      7       2.7572      2.00000
      8       2.9533      2.00000
      9       5.8541      2.00000
     10       6.0065      2.00000
     11       8.0039     -0.00000
     12       8.1675     -0.00000
     13      11.2834     -0.00000
     14      11.4363     -0.00000
     15      11.7825     -0.00000
     16      11.8944     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4239      2.00000
      2      -2.4239      2.00000
      3      -1.7737      2.00000
      4      -1.7737      2.00000
      5       1.9377      2.00000
      6       1.9377      2.00000
      7       2.5001      2.00000
      8       2.5001      2.00000
      9       6.0091      2.00000
     10       6.0091      2.00000
     11       8.1648     -0.00000
     12       8.1648     -0.00000
     13      11.1016     -0.00000
     14      11.1016     -0.00000
     15      12.5676      0.00000
     16      12.5676      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8147      2.00000
      2      -3.2050      2.00000
      3      -2.1433      2.00000
      4      -1.4551      2.00000
      5       4.8008      2.00000
      6       5.1151      2.00000
      7       5.4992      2.00000
      8       5.6323      2.00000
      9       5.9034      2.00000
     10       6.6651      2.03523
     11       6.8421      1.09171
     12       7.2332     -0.02172
     13       7.6612     -0.00000
     14       7.8388     -0.00000
     15       8.3298     -0.00000
     16       8.7082     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7178      2.00000
      2      -3.1069      2.00000
      3      -2.1135      2.00000
      4      -1.4269      2.00000
      5       3.8066      2.00000
      6       4.3352      2.00000
      7       4.8708      2.00000
      8       5.6812      2.00000
      9       6.2354      2.00011
     10       6.3203      2.00108
     11       7.0406     -0.03495
     12       7.1369     -0.06205
     13       7.7811     -0.00000
     14       8.7392     -0.00000
     15       9.2863     -0.00000
     16       9.9264     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4377      2.00000
      2      -2.8227      2.00000
      3      -2.0782      2.00000
      4      -1.3992      2.00000
      5       2.6824      2.00000
      6       3.2306      2.00000
      7       4.1591      2.00000
      8       4.7485      2.00000
      9       5.2895      2.00000
     10       6.3042      2.00073
     11       7.2949     -0.00766
     12       8.3795     -0.00000
     13       9.1846     -0.00000
     14       9.5791     -0.00000
     15      11.0803     -0.00000
     16      11.5869     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0138      2.00000
      2      -2.3903      2.00000
      3      -2.1883      2.00000
      4      -1.5273      2.00000
      5       2.1333      2.00000
      6       2.7017      2.00000
      7       3.0208      2.00000
      8       3.6377      2.00000
      9       5.5676      2.00000
     10       6.2086      2.00005
     11       7.6629     -0.00000
     12       8.3758     -0.00000
     13      10.6989     -0.00000
     14      11.1502     -0.00000
     15      11.2773     -0.00000
     16      12.0121     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5407      2.00000
      2      -2.5407      2.00000
      3      -1.9017      2.00000
      4      -1.9017      2.00000
      5       2.2827      2.00000
      6       2.2827      2.00000
      7       2.8809      2.00000
      8       2.8809      2.00000
      9       5.9365      2.00000
     10       5.9365      2.00000
     11       8.0687     -0.00000
     12       8.0687     -0.00000
     13      11.3146     -0.00000
     14      11.3146     -0.00000
     15      11.9159     -0.00000
     16      11.9159     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3571      2.00000
      2      -3.7390      2.00000
      3      -1.1684      2.00000
      4      -0.4694      2.00000
      5       4.2911      2.00000
      6       4.4421      2.00000
      7       4.8125      2.00000
      8       4.9663      2.00000
      9       5.3360      2.00000
     10       6.4096      2.00747
     11       7.2636     -0.01342
     12       8.5436     -0.00000
     13       8.7818     -0.00000
     14       9.1555     -0.00000
     15       9.4455     -0.00000
     16       9.5190     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2510      2.00000
      2      -3.6324      2.00000
      3      -1.2409      2.00000
      4      -0.5481      2.00000
      5       3.4042      2.00000
      6       3.9434      2.00000
      7       4.3973      2.00000
      8       6.0810      2.00000
      9       6.4612      2.01823
     10       6.4771      2.02315
     11       7.0395     -0.03325
     12       7.3187     -0.00481
     13       7.7027     -0.00000
     14       9.4157     -0.00000
     15      10.3339     -0.00000
     16      10.9404     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9380      2.00000
      2      -3.3171      2.00000
      3      -1.5308      2.00000
      4      -0.8574      2.00000
      5       2.7172      2.00000
      6       3.2866      2.00000
      7       4.6424      2.00000
      8       5.4754      2.00000
      9       6.0989      2.00000
     10       6.7107      1.92767
     11       6.8892      0.69886
     12       7.6018     -0.00000
     13       8.3237     -0.00000
     14       9.1724     -0.00000
     15      11.4523     -0.00000
     16      11.7056     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4361      2.00000
      2      -2.8107      2.00000
      3      -2.0948      2.00000
      4      -1.4447      2.00000
      5       2.6914      2.00000
      6       3.2940      2.00000
      7       4.1571      2.00000
      8       4.7541      2.00000
      9       5.2816      2.00000
     10       6.3211      2.00110
     11       7.3167     -0.00501
     12       8.3600     -0.00000
     13       9.2136     -0.00000
     14       9.6009     -0.00000
     15      11.1987     -0.00000
     16      11.5208     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7892      2.00000
      2      -2.7892      2.00000
      3      -2.1549      2.00000
      4      -2.1549      2.00000
      5       3.2296      2.00000
      6       3.2296      2.00000
      7       3.8549      2.00000
      8       3.8549      2.00000
      9       5.7641      2.00000
     10       5.7641      2.00000
     11       7.8802     -0.00000
     12       7.8802     -0.00000
     13      10.2492     -0.00000
     14      10.2492     -0.00000
     15      10.7067     -0.00000
     16      10.7067     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6930      2.00000
      2      -4.0658      2.00000
      3      -0.2837      2.00000
      4       0.4192      2.00000
      5       3.9642      2.00000
      6       4.0261      2.00000
      7       4.2346      2.00000
      8       4.5578      2.00000
      9       4.7501      2.00000
     10       6.1216      2.00000
     11       7.8857     -0.00000
     12       9.7844     -0.00000
     13       9.8973     -0.00000
     14      10.0898     -0.00000
     15      10.3156     -0.00000
     16      10.4340     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5829      2.00000
      2      -3.9553      2.00000
      3      -0.5499      2.00000
      4       0.1380      2.00000
      5       3.4903      2.00000
      6       4.0311      2.00000
      7       4.0870      2.00000
      8       5.1176      2.00000
      9       5.6065      2.00000
     10       6.2225      2.00008
     11       7.7165     -0.00000
     12       8.4621     -0.00000
     13       9.1173     -0.00000
     14       9.8792     -0.00000
     15      10.4557     -0.00000
     16      10.9443     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2553      2.00000
      2      -3.6265      2.00000
      3      -1.2536      2.00000
      4      -0.5912      2.00000
      5       3.4146      2.00000
      6       4.0106      2.00000
      7       4.3761      2.00000
      8       6.1279      2.00000
      9       6.4685      2.02038
     10       6.5036      2.03312
     11       7.0642     -0.06006
     12       7.3187     -0.00481
     13       7.7436     -0.00000
     14       9.3276     -0.00000
     15      10.4564     -0.00000
     16      10.9259     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.7199      2.00000
      2      -3.0887      2.00000
      3      -2.1411      2.00000
      4      -1.4959      2.00000
      5       3.8225      2.00000
      6       4.4448      2.00000
      7       4.8356      2.00000
      8       5.6840      2.00000
      9       6.2789      2.00038
     10       6.3263      2.00125
     11       7.0915     -0.07059
     12       7.2287     -0.02320
     13       7.8595     -0.00000
     14       8.6078     -0.00000
     15       9.4221     -0.00000
     16       9.9104     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9991      2.00000
      2      -2.9991      2.00000
      3      -2.3630      2.00000
      4      -2.3630      2.00000
      5       4.5704      2.00000
      6       4.5704      2.00000
      7       5.1617      2.00000
      8       5.1617      2.00000
      9       5.6840      2.00000
     10       5.6840      2.00000
     11       7.6634     -0.00000
     12       7.6634     -0.00000
     13       8.4016     -0.00000
     14       8.4016     -0.00000
     15       8.8447     -0.00000
     16       8.8447     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.692 -67.174   0.010  -0.001  -0.000   0.015  -0.002  -0.000
-67.174 116.104  -0.016   0.002   0.000  -0.026   0.003   0.000
  0.010  -0.016   9.171  -0.000   0.000  14.605  -0.000   0.000
 -0.001   0.002  -0.000   9.171  -0.000  -0.000  14.605  -0.000
 -0.000   0.000   0.000  -0.000   9.172   0.000  -0.000  14.606
  0.015  -0.026  14.605  -0.000   0.000  23.268  -0.000   0.000
 -0.002   0.003  -0.000  14.605  -0.000  -0.000  23.268  -0.000
 -0.000   0.000   0.000  -0.000  14.606   0.000  -0.000  23.269
  0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.005  -0.036   0.008   0.000   0.007  -0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000
  0.005   0.006   0.015  -0.002   0.000  -0.004   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.036   0.015   2.564  -0.005   0.000  -0.639   0.003   0.000   0.000  -0.004  -0.003   0.000  -0.002
  0.008  -0.002  -0.005   2.483   0.000   0.003  -0.609   0.000  -0.000   0.025   0.002   0.000  -0.002
  0.000  -0.000   0.000   0.000   2.569  -0.000   0.000  -0.644   0.029   0.000   0.000  -0.009   0.000
  0.007  -0.004  -0.639   0.003   0.000   0.189  -0.001   0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.001   0.003  -0.609   0.000  -0.001   0.178   0.000   0.000  -0.006  -0.001   0.000   0.001
  0.000   0.000   0.000   0.000  -0.644   0.000   0.000   0.192  -0.008   0.000   0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.029   0.000   0.000  -0.008   0.022   0.000   0.000  -0.002   0.000
 -0.000  -0.000  -0.004   0.025  -0.000   0.001  -0.006   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.002  -0.000  -0.003   0.002   0.000   0.001  -0.001   0.000   0.000   0.003   0.021   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.002   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0352: real time    0.0352
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0020: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.81723    -7.81723    -7.81723
  Ewald    -214.97236  -216.86764  -222.16694    -0.00000     0.14553     0.00000
  Hartree     7.60132     7.11343     6.62580    -0.00000     0.07813    -0.00000
  E(xc)     -79.81021   -79.81037   -79.78397     0.00000     0.01260    -0.00000
  Local    -100.22008   -97.94214   -93.41657    -0.00000    -0.24529    -0.00000
  n-local   329.85832   329.77856   329.46796    -0.25511    -0.07920    -1.44155
  augment   -68.40053   -68.42076   -68.48925     0.00000     0.02268    -0.00000
  Kinetic   133.38653   133.57579   134.38333     0.85714    -0.11009     0.01140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.37424    -0.39035    -1.19687     0.00000    -0.17565     0.00000
  in kB      -4.91534    -5.12693   -15.71967     0.00000    -2.30698     0.00000
  external pressure =       -8.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.99
      direct lattice vectors                 reciprocal lattice vectors
     4.425738125  0.000000000  0.000000000     0.225951010  0.000000000  0.000000000
     0.000000000  4.375965257 -0.421329700     0.000000000  0.226194470 -0.024163632
     0.000000000  0.666022383  6.234599933     0.000000000  0.015286057  0.158762255

  length of vectors
     4.425738125  4.396201844  6.270073535     0.225951010  0.227481471  0.159496449


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.318E-13 0.271E+01 0.394E+00   -.136E-14 -.409E+01 -.170E+00   0.694E-17 0.140E+01 -.280E+00   -.492E-14 -.104E-02 -.146E-02
   -.181E-13 -.139E+01 0.155E+01   0.901E-15 0.167E+01 -.190E+01   0.694E-17 -.157E+00 0.367E+00   0.469E-14 0.687E-03 -.173E-02
   -.335E-13 0.139E+01 -.155E+01   -.134E-14 -.167E+01 0.190E+01   -.694E-17 0.157E+00 -.367E+00   -.496E-14 -.687E-03 0.173E-02
   -.177E-13 -.271E+01 -.394E+00   0.231E-14 0.409E+01 0.170E+00   -.694E-17 -.140E+01 0.280E+00   0.450E-14 0.104E-02 0.146E-02
 -----------------------------------------------------------------------------------------------
   -.101E-12 0.167E-05 0.159E-04   0.511E-15 0.000E+00 -.194E-15   0.000E+00 0.222E-15 0.000E+00   -.690E-15 0.606E-11 0.574E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31930      3.67212      4.42069         0.000000      0.014903     -0.057802
      1.10643      1.40105      4.55430        -0.000000      0.127720      0.016599
      3.31930      3.64094      1.25897         0.000000     -0.127720     -0.016599
      1.10643      1.36987      1.39258         0.000000     -0.014903      0.057802
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.34001811 eV

  energy  without entropy=      -16.34138743  energy(sigma->0) =      -16.34047455
 
 d Force = 0.4870086E-02[ 0.426E-02, 0.548E-02]  d Energy = 0.8445945E-03 0.403E-02
 d Force = 0.8855350E-01[ 0.653E-01, 0.112E+00]  d Ewald  =-0.2453038E+01 0.254E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0169: real time    0.0169
     LOOP+:  cpu time    4.7499: real time    4.8046


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0084
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8908: real time    0.8955
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9056: real time    0.9157

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.1761910E-02  (-0.1107043E-01)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1865743 magnetization 

 Broyden mixing:
  rms(total) = 0.15135E-01    rms(broyden)= 0.15134E-01
  rms(prec ) = 0.27717E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.85587417
  Ewald energy   TEWEN  =      -655.06990913
  -Hartree energ DENC   =       -21.39750815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.65517914
  PAW double counting   =      1111.68961228     -896.04192765
  entropy T*S    EENTRO =         0.00190630
  eigenvalues    EBANDS =        36.18431738
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34177874 eV

  energy without entropy =      -16.34368504  energy(sigma->0) =      -16.34241417


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9524: real time    0.9542
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9769

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.2610446E-03  (-0.3910212E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1854186 magnetization 

 Broyden mixing:
  rms(total) = 0.95630E-02    rms(broyden)= 0.95629E-02
  rms(prec ) = 0.17175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7867
  1.7867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.85587417
  Ewald energy   TEWEN  =      -655.06990913
  -Hartree energ DENC   =       -21.31454721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.64495940
  PAW double counting   =      1114.70741270     -899.06059770
  entropy T*S    EENTRO =         0.00188315
  eigenvalues    EBANDS =        36.09229051
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34151769 eV

  energy without entropy =      -16.34340084  energy(sigma->0) =      -16.34214541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0105: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9675: real time    0.9685
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9896: real time    0.9910

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.3282501E-03  (-0.6623371E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1880323 magnetization 

 Broyden mixing:
  rms(total) = 0.20276E-02    rms(broyden)= 0.20276E-02
  rms(prec ) = 0.25833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5330
  0.9367  2.1293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.85587417
  Ewald energy   TEWEN  =      -655.06990913
  -Hartree energ DENC   =       -21.20443111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62781711
  PAW double counting   =      1121.20232863     -905.55690185
  entropy T*S    EENTRO =         0.00186310
  eigenvalues    EBANDS =        35.96676865
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34118944 eV

  energy without entropy =      -16.34305255  energy(sigma->0) =      -16.34181048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8713: real time    0.8724
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8854: real time    0.8959

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1692599E-05  (-0.2529219E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1883593 magnetization 

 Broyden mixing:
  rms(total) = 0.15348E-02    rms(broyden)= 0.15348E-02
  rms(prec ) = 0.17149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9123
  0.9947  2.3711  2.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.85587417
  Ewald energy   TEWEN  =      -655.06990913
  -Hartree energ DENC   =       -21.19828193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62632438
  PAW double counting   =      1120.58158214     -904.93765319
  entropy T*S    EENTRO =         0.00186389
  eigenvalues    EBANDS =        35.96062208
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34119114 eV

  energy without entropy =      -16.34305503  energy(sigma->0) =      -16.34181243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6463: real time    0.6486
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6509: real time    0.6617

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1172191E-07  (-0.1712880E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1883593 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.85587417
  Ewald energy   TEWEN  =      -655.06990913
  -Hartree energ DENC   =       -21.19714945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62566859
  PAW double counting   =      1118.79031284     -903.14866133
  entropy T*S    EENTRO =         0.00186557
  eigenvalues    EBANDS =        35.96110955
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34119115 eV

  energy without entropy =      -16.34305672  energy(sigma->0) =      -16.34181301


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9940       2 -86.0258       3 -86.0258       4 -85.9940
 
 
 
 E-fermi :   6.9141     XC(G=0):  -9.5535     alpha+bet :-11.7967


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3315      2.00000
      2      -3.0098      2.00000
      3      -0.4041      2.00000
      4       1.4478      2.00000
      5       2.2131      2.00000
      6       3.3987      2.00000
      7       3.6827      2.00000
      8       5.2598      2.00000
      9       5.2692      2.00000
     10       5.5172      2.00000
     11       9.1490     -0.00000
     12      10.0688     -0.00000
     13      10.2615     -0.00000
     14      10.3070     -0.00000
     15      11.2204     -0.00000
     16      11.6390     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2204      2.00000
      2      -2.8976      2.00000
      3      -0.8140      2.00000
      4       1.4850      2.00000
      5       1.8125      2.00000
      6       3.6951      2.00000
      7       3.7671      2.00000
      8       5.2150      2.00000
      9       5.5011      2.00000
     10       5.6988      2.00000
     11       9.3084     -0.00000
     12       9.5993     -0.00000
     13       9.8181     -0.00000
     14      10.1802     -0.00000
     15      11.1180     -0.00000
     16      11.3665     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8890      2.00000
      2      -2.5628      2.00000
      3      -1.7122      2.00000
      4       0.7063      2.00000
      5       1.9222      2.00000
      6       4.1336      2.00000
      7       4.3345      2.00000
      8       4.6406      2.00000
      9       5.9343      2.00000
     10       6.5232      2.01845
     11       8.1375     -0.00000
     12       8.3785     -0.00000
     13      10.0591     -0.00000
     14      10.4765     -0.00000
     15      10.5746     -0.00000
     16      10.8985     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3448      2.00000
      2      -2.7018      2.00000
      3      -2.0110      2.00000
      4      -0.3268      2.00000
      5       2.4220      2.00000
      6       3.8679      2.00000
      7       4.7808      2.00000
      8       5.1097      2.00000
      9       6.6227      2.05904
     10       6.8813      1.27391
     11       7.1295     -0.06276
     12       7.4302     -0.00161
     13       8.8132     -0.00000
     14       9.4833     -0.00000
     15      10.9398     -0.00000
     16      11.8003     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6043      2.00000
      2      -3.6043      2.00000
      3      -1.2560      2.00000
      4      -1.2560      2.00000
      5       3.0922      2.00000
      6       3.0922      2.00000
      7       5.6212      2.00000
      8       5.6212      2.00000
      9       6.1352      2.00000
     10       6.1352      2.00000
     11       7.5598     -0.00005
     12       7.5598     -0.00005
     13       8.4747     -0.00000
     14       8.4747     -0.00000
     15      11.4712     -0.00000
     16      11.4712     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2195      2.00000
      2      -2.8971      2.00000
      3      -0.7919      2.00000
      4       1.4969      2.00000
      5       1.8300      2.00000
      6       3.5372      2.00000
      7       3.8729      2.00000
      8       5.2441      2.00000
      9       5.4024      2.00000
     10       5.7270      2.00000
     11       9.3348     -0.00000
     12       9.4751     -0.00000
     13       9.9145     -0.00000
     14      10.1782     -0.00000
     15      11.0933     -0.00000
     16      11.2615     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1095      2.00000
      2      -2.7858      2.00000
      3      -1.0640      2.00000
      4       1.3607      2.00000
      5       1.7624      2.00000
      6       3.0937      2.00000
      7       4.6693      2.00000
      8       4.8916      2.00000
      9       5.1011      2.00000
     10       6.6243      2.05968
     11       8.0029     -0.00000
     12       9.9917     -0.00000
     13      10.0729     -0.00000
     14      10.2705     -0.00000
     15      10.5457     -0.00000
     16      10.7647     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7821      2.00000
      2      -2.4543      2.00000
      3      -1.7762      2.00000
      4       0.6428      2.00000
      5       2.0197      2.00000
      6       3.0174      2.00000
      7       4.5605      2.00000
      8       4.9326      2.00000
      9       5.6859      2.00000
     10       6.5672      2.03411
     11       7.7245     -0.00000
     12       8.6799     -0.00000
     13       9.9729     -0.00000
     14      10.4743     -0.00000
     15      10.5850     -0.00000
     16      11.2163     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2472      2.00000
      2      -2.6676      2.00000
      3      -1.9104      2.00000
      4      -0.2869      2.00000
      5       2.5060      2.00000
      6       3.4182      2.00000
      7       3.8761      2.00000
      8       5.2252      2.00000
      9       5.4112      2.00000
     10       6.7534      1.98204
     11       7.3132     -0.01624
     12       8.8923     -0.00000
     13       8.9108     -0.00000
     14      10.6053     -0.00000
     15      10.9452     -0.00000
     16      11.0833     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5265      2.00000
      2      -3.5265      2.00000
      3      -1.1734      2.00000
      4      -1.1734      2.00000
      5       3.1489      2.00000
      6       3.1489      2.00000
      7       4.1831      2.00000
      8       4.1831      2.00000
      9       6.2288      2.00001
     10       6.2288      2.00001
     11       7.8057     -0.00000
     12       7.8057     -0.00000
     13       9.9293     -0.00000
     14       9.9293     -0.00000
     15      11.0676     -0.00000
     16      11.0676     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8864      2.00000
      2      -2.5621      2.00000
      3      -1.6639      2.00000
      4       0.7604      2.00000
      5       1.9264      2.00000
      6       3.9488      2.00000
      7       4.3910      2.00000
      8       4.6783      2.00000
      9       5.8253      2.00000
     10       6.4979      2.01218
     11       8.1055     -0.00000
     12       8.2798     -0.00000
     13      10.0316     -0.00000
     14      10.4306     -0.00000
     15      10.4691     -0.00000
     16      11.0691     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7805      2.00000
      2      -2.4541      2.00000
      3      -1.7412      2.00000
      4       0.6816      2.00000
      5       2.0226      2.00000
      6       2.9650      2.00000
      7       4.5861      2.00000
      8       4.8832      2.00000
      9       5.6494      2.00000
     10       6.5271      2.01960
     11       7.6938     -0.00000
     12       8.6353     -0.00000
     13       9.8830     -0.00000
     14      10.3930     -0.00000
     15      10.5766     -0.00000
     16      11.3408     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4676      2.00000
      2      -2.1349      2.00000
      3      -2.0432      2.00000
      4       0.3679      2.00000
      5       2.3019      2.00000
      6       2.3114      2.00000
      7       4.1639      2.00000
      8       4.3633      2.00000
      9       5.0037      2.00000
     10       7.0753      0.01696
     11       7.2016     -0.06065
     12       9.2481     -0.00000
     13       9.8064     -0.00000
     14      10.7303     -0.00000
     15      11.0290     -0.00000
     16      12.2024     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9656      2.00000
      2      -2.6185      2.00000
      3      -1.6198      2.00000
      4      -0.2267      2.00000
      5       2.2796      2.00000
      6       2.7460      2.00000
      7       3.7463      2.00000
      8       3.8632      2.00000
      9       4.2434      2.00000
     10       5.8289      2.00000
     11       8.5362     -0.00000
     12       9.6878     -0.00000
     13      10.4749     -0.00000
     14      10.7271     -0.00000
     15      10.7755     -0.00000
     16      11.7677     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3175      2.00000
      2      -3.3175      2.00000
      3      -0.9511      2.00000
      4      -0.9511      2.00000
      5       2.8086      2.00000
      6       2.8086      2.00000
      7       3.2982      2.00000
      8       3.2982      2.00000
      9       4.8389      2.00000
     10       4.8389      2.00000
     11       9.7262     -0.00000
     12       9.7262     -0.00000
     13      10.0315     -0.00000
     14      10.0315     -0.00000
     15      11.8039     -0.00000
     16      11.8039     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3466      2.00000
      2      -2.6390      2.00000
      3      -2.0159      2.00000
      4      -0.2557      2.00000
      5       2.4268      2.00000
      6       3.9180      2.00000
      7       4.6174      2.00000
      8       5.1059      2.00000
      9       6.5013      2.01291
     10       6.7905      1.85612
     11       7.0689      0.03401
     12       7.3662     -0.00631
     13       8.7247     -0.00000
     14       9.3643     -0.00000
     15      10.8780     -0.00000
     16      11.3464     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2498      2.00000
      2      -2.6112      2.00000
      3      -1.9162      2.00000
      4      -0.2228      2.00000
      5       2.5094      2.00000
      6       3.3366      2.00000
      7       3.9201      2.00000
      8       5.1931      2.00000
      9       5.3445      2.00000
     10       6.6372      2.06464
     11       7.2969     -0.02091
     12       8.7457     -0.00000
     13       8.8197     -0.00000
     14      10.4619     -0.00000
     15      10.9048     -0.00000
     16      10.9999     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9695      2.00000
      2      -2.5830      2.00000
      3      -1.6265      2.00000
      4      -0.1858      2.00000
      5       2.2376      2.00000
      6       2.7451      2.00000
      7       3.7368      2.00000
      8       3.8851      2.00000
      9       4.1999      2.00000
     10       5.8223      2.00000
     11       8.4551     -0.00000
     12       9.6394     -0.00000
     13      10.4268     -0.00000
     14      10.6165     -0.00000
     15      10.7318     -0.00000
     16      11.7683     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5446      2.00000
      2      -2.7050      2.00000
      3      -1.1842      2.00000
      4      -0.3095      2.00000
      5       1.7162      2.00000
      6       2.5890      2.00000
      7       3.0912      2.00000
      8       3.5983      2.00000
      9       3.7890      2.00000
     10       4.6275      2.00000
     11       9.1827     -0.00000
     12       9.8045     -0.00000
     13      10.1426     -0.00000
     14      11.7914     -0.00000
     15      11.8621     -0.00000
     16      12.2251     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0672      2.00000
      2      -3.0672      2.00000
      3      -0.6854      2.00000
      4      -0.6854      2.00000
      5       1.8619      2.00000
      6       1.8619      2.00000
      7       3.4548      2.00000
      8       3.4548      2.00000
      9       3.8401      2.00000
     10       3.8401      2.00000
     11       9.2613     -0.00000
     12       9.2613     -0.00000
     13      11.4263     -0.00000
     14      11.4263     -0.00000
     15      12.1634     -0.00000
     16      12.1634     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7795      2.00000
      2      -3.3647      2.00000
      3      -1.4539      2.00000
      4      -0.9903      2.00000
      5       2.9663      2.00000
      6       3.2772      2.00000
      7       5.3246      2.00000
      8       5.8455      2.00000
      9       5.9183      2.00000
     10       6.0793      2.00000
     11       7.2156     -0.05467
     12       7.8024     -0.00000
     13       8.2667     -0.00000
     14       8.3625     -0.00000
     15      11.1509     -0.00000
     16      11.5182     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6966      2.00000
      2      -3.2974      2.00000
      3      -1.3665      2.00000
      4      -0.9180      2.00000
      5       3.0270      2.00000
      6       3.3238      2.00000
      7       3.9396      2.00000
      8       4.3023      2.00000
      9       5.9781      2.00000
     10       6.3847      2.00117
     11       7.5267     -0.00013
     12       7.8148     -0.00000
     13       9.6918     -0.00000
     14       9.9168     -0.00000
     15      10.8072     -0.00000
     16      11.1019     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4680      2.00000
      2      -3.1250      2.00000
      3      -1.1244      2.00000
      4      -0.7326      2.00000
      5       2.6171      2.00000
      6       2.9275      2.00000
      7       3.1915      2.00000
      8       3.4383      2.00000
      9       4.6309      2.00000
     10       4.9777      2.00000
     11       9.4913     -0.00000
     12       9.7251     -0.00000
     13       9.8616     -0.00000
     14      10.0954     -0.00000
     15      11.6220     -0.00000
     16      11.7642     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1671      2.00000
      2      -2.9513      2.00000
      3      -0.8033      2.00000
      4      -0.5497      2.00000
      5       1.7504      2.00000
      6       1.9505      2.00000
      7       3.3740      2.00000
      8       3.5428      2.00000
      9       3.7257      2.00000
     10       3.9330      2.00000
     11       9.1801     -0.00000
     12       9.3172     -0.00000
     13      11.2980     -0.00000
     14      11.4231     -0.00000
     15      12.0791     -0.00000
     16      12.2588     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9458      2.00000
      2      -2.9458      2.00000
      3      -0.5586      2.00000
      4      -0.5586      2.00000
      5       1.5165      2.00000
      6       1.5165      2.00000
      7       3.4081      2.00000
      8       3.4081      2.00000
      9       3.5750      2.00000
     10       3.5750      2.00000
     11       8.9776     -0.00000
     12       8.9776     -0.00000
     13      12.1871     -0.00000
     14      12.1871     -0.00000
     15      12.2307     -0.00000
     16      12.2307     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1909      2.00000
      2      -3.3989      2.00000
      3      -0.2593      2.00000
      4       1.6528      2.00000
      5       2.2513      2.00000
      6       3.5298      2.00000
      7       3.7181      2.00000
      8       5.0063      2.00000
      9       5.0707      2.00000
     10       6.3761      2.00095
     11       8.5156     -0.00000
     12       9.2486     -0.00000
     13      10.3903     -0.00000
     14      10.4248     -0.00000
     15      10.9669     -0.00000
     16      11.6397     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0797      2.00000
      2      -3.2871      2.00000
      3      -0.6703      2.00000
      4       1.2268      2.00000
      5       2.3295      2.00000
      6       3.8165      2.00000
      7       3.8483      2.00000
      8       5.2107      2.00000
      9       5.3494      2.00000
     10       6.1870      2.00000
     11       8.6119     -0.00000
     12       9.4284     -0.00000
     13       9.7481     -0.00000
     14       9.9249     -0.00000
     15      10.9268     -0.00000
     16      11.2552     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7482      2.00000
      2      -2.9535      2.00000
      3      -1.5699      2.00000
      4       0.2850      2.00000
      5       2.6313      2.00000
      6       4.2146      2.00000
      7       4.4700      2.00000
      8       5.3471      2.00000
      9       5.6892      2.00000
     10       6.2999      2.00012
     11       8.2674     -0.00000
     12       8.4616     -0.00000
     13       8.9869     -0.00000
     14       9.8081     -0.00000
     15      10.2513     -0.00000
     16      10.9220     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2040      2.00000
      2      -2.5605      2.00000
      3      -2.4043      2.00000
      4      -0.7350      2.00000
      5       3.1373      2.00000
      6       4.5183      2.00000
      7       4.9778      2.00000
      8       5.2425      2.00000
      9       6.3741      2.00090
     10       6.9887      0.41499
     11       7.0509      0.09188
     12       7.3185     -0.01488
     13       8.5077     -0.00000
     14       9.1184     -0.00000
     15       9.4986     -0.00000
     16      10.8317     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4633      2.00000
      2      -3.4633      2.00000
      3      -1.6547      2.00000
      4      -1.6547      2.00000
      5       3.8054      2.00000
      6       3.8054      2.00000
      7       5.7573      2.00000
      8       5.7573      2.00000
      9       6.2629      2.00004
     10       6.2629      2.00004
     11       7.2880     -0.02384
     12       7.2880     -0.02384
     13       8.1094     -0.00000
     14       8.1094     -0.00000
     15      10.1317     -0.00000
     16      10.1317     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0825      2.00000
      2      -3.2776      2.00000
      3      -0.6366      2.00000
      4       1.2198      2.00000
      5       2.3174      2.00000
      6       3.6644      2.00000
      7       3.9332      2.00000
      8       5.1552      2.00000
      9       5.4060      2.00000
     10       6.2135      2.00001
     11       8.6363     -0.00000
     12       9.4813     -0.00000
     13       9.6272     -0.00000
     14      10.0215     -0.00000
     15      10.9370     -0.00000
     16      11.0152     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9724      2.00000
      2      -3.1669      2.00000
      3      -0.9126      2.00000
      4       0.9434      2.00000
      5       2.4146      2.00000
      6       3.1940      2.00000
      7       4.6253      2.00000
      8       4.7702      2.00000
      9       5.8540      2.00000
     10       6.4864      2.00996
     11       8.1406     -0.00000
     12       8.7766     -0.00000
     13       9.7007     -0.00000
     14      10.1052     -0.00000
     15      10.6593     -0.00000
     16      11.0914     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6449      2.00000
      2      -2.8373      2.00000
      3      -1.6314      2.00000
      4       0.2158      2.00000
      5       2.7130      2.00000
      6       3.1410      2.00000
      7       4.5719      2.00000
      8       5.3684      2.00000
      9       5.8139      2.00000
     10       6.7243      2.03800
     11       7.4981     -0.00029
     12       8.2885     -0.00000
     13       9.1004     -0.00000
     14      10.0856     -0.00000
     15      10.8512     -0.00000
     16      11.3475     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1095      2.00000
      2      -2.5271      2.00000
      3      -2.2972      2.00000
      4      -0.6947      2.00000
      5       3.2018      2.00000
      6       3.5537      2.00000
      7       4.5631      2.00000
      8       5.1401      2.00000
      9       5.3906      2.00000
     10       6.8073      1.77642
     11       6.9956      0.36977
     12       8.6316     -0.00000
     13       8.9939     -0.00000
     14       9.5875     -0.00000
     15      10.6497     -0.00000
     16      10.7992     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3878      2.00000
      2      -3.3878      2.00000
      3      -1.5678      2.00000
      4      -1.5678      2.00000
      5       3.8277      2.00000
      6       3.8277      2.00000
      7       4.3677      2.00000
      8       4.3677      2.00000
      9       5.8840      2.00000
     10       5.8840      2.00000
     11       7.9016     -0.00000
     12       7.9016     -0.00000
     13       9.6621     -0.00000
     14       9.6621     -0.00000
     15      10.1831     -0.00000
     16      10.1831     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7530      2.00000
      2      -2.9346      2.00000
      3      -1.5060      2.00000
      4       0.2963      2.00000
      5       2.6053      2.00000
      6       4.0723      2.00000
      7       4.4559      2.00000
      8       5.4783      2.00000
      9       5.5828      2.00000
     10       6.2855      2.00008
     11       8.2599     -0.00000
     12       8.3871     -0.00000
     13       9.0460     -0.00000
     14       9.7162     -0.00000
     15      10.0810     -0.00000
     16      11.1244     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6470      2.00000
      2      -2.8276      2.00000
      3      -1.5857      2.00000
      4       0.2249      2.00000
      5       2.7019      2.00000
      6       3.0687      2.00000
      7       4.5927      2.00000
      8       5.3756      2.00000
      9       5.8113      2.00000
     10       6.6817      2.06960
     11       7.4531     -0.00093
     12       8.2478     -0.00000
     13       9.1180     -0.00000
     14      10.0496     -0.00000
     15      10.7362     -0.00000
     16      11.3894     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3336      2.00000
      2      -2.5114      2.00000
      3      -1.8946      2.00000
      4      -0.0667      2.00000
      5       2.4115      2.00000
      6       2.9881      2.00000
      7       3.8997      2.00000
      8       5.1023      2.00000
      9       5.1981      2.00000
     10       6.7294      2.03056
     11       7.2891     -0.02346
     12       9.0074     -0.00000
     13       9.3836     -0.00000
     14      10.2636     -0.00000
     15      11.1519     -0.00000
     16      11.6800     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8306      2.00000
      2      -2.4768      2.00000
      3      -2.0032      2.00000
      4      -0.6393      2.00000
      5       2.4007      2.00000
      6       3.4107      2.00000
      7       3.8815      2.00000
      8       3.9282      2.00000
      9       4.6710      2.00000
     10       5.4833      2.00000
     11       8.6273     -0.00000
     12       9.7660     -0.00000
     13      10.1347     -0.00000
     14      10.3711     -0.00000
     15      10.8447     -0.00000
     16      11.3482     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1802      2.00000
      2      -3.1802      2.00000
      3      -1.3460      2.00000
      4      -1.3460      2.00000
      5       2.9385      2.00000
      6       2.9385      2.00000
      7       3.9772      2.00000
      8       3.9772      2.00000
      9       4.5590      2.00000
     10       4.5590      2.00000
     11       9.7783     -0.00000
     12       9.7783     -0.00000
     13      10.1650     -0.00000
     14      10.1650     -0.00000
     15      11.1190     -0.00000
     16      11.1190     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2164      2.00000
      2      -2.4835      2.00000
      3      -2.3818      2.00000
      4      -0.7037      2.00000
      5       3.0962      2.00000
      6       4.6517      2.00000
      7       4.7375      2.00000
      8       5.2823      2.00000
      9       6.2681      2.00005
     10       6.9357      0.81892
     11       7.0428      0.12310
     12       7.2206     -0.05237
     13       8.4120     -0.00000
     14       8.8785     -0.00000
     15       9.6271     -0.00000
     16      10.7417     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1192      2.00000
      2      -2.4554      2.00000
      3      -2.2849      2.00000
      4      -0.6701      2.00000
      5       3.1749      2.00000
      6       3.4423      2.00000
      7       4.7031      2.00000
      8       5.0817      2.00000
      9       5.3662      2.00000
     10       6.7516      1.98648
     11       6.9468      0.72751
     12       8.4727     -0.00000
     13       8.9189     -0.00000
     14       9.6312     -0.00000
     15      10.4676     -0.00000
     16      10.6689     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8381      2.00000
      2      -2.4304      2.00000
      3      -2.0008      2.00000
      4      -0.6262      2.00000
      5       2.3380      2.00000
      6       3.3996      2.00000
      7       3.8825      2.00000
      8       3.9291      2.00000
      9       4.7101      2.00000
     10       5.4834      2.00000
     11       8.5566     -0.00000
     12       9.7630     -0.00000
     13       9.9907     -0.00000
     14      10.3433     -0.00000
     15      10.7909     -0.00000
     16      11.2619     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4109      2.00000
      2      -2.5596      2.00000
      3      -1.5685      2.00000
      4      -0.7306      2.00000
      5       1.8187      2.00000
      6       2.7156      2.00000
      7       3.3331      2.00000
      8       3.7606      2.00000
      9       4.3298      2.00000
     10       4.5661      2.00000
     11       9.6345     -0.00000
     12       9.9080     -0.00000
     13      10.2254     -0.00000
     14      10.9691     -0.00000
     15      11.1462     -0.00000
     16      11.9269     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9291      2.00000
      2      -2.9291      2.00000
      3      -1.0858      2.00000
      4      -1.0858      2.00000
      5       1.9805      2.00000
      6       1.9805      2.00000
      7       3.4776      2.00000
      8       3.4776      2.00000
      9       4.2532      2.00000
     10       4.2532      2.00000
     11       9.7028     -0.00000
     12       9.7028     -0.00000
     13      10.8900     -0.00000
     14      10.8900     -0.00000
     15      11.5699     -0.00000
     16      11.5699     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6393      2.00000
      2      -3.2229      2.00000
      3      -1.8471      2.00000
      4      -1.3947      2.00000
      5       3.6649      2.00000
      6       4.0061      2.00000
      7       5.4557      2.00000
      8       5.9787      2.00000
      9       6.0587      2.00000
     10       6.2189      2.00001
     11       6.9533      0.67525
     12       7.5271     -0.00013
     13       7.8486     -0.00000
     14       7.9957     -0.00000
     15       9.9567     -0.00000
     16      10.3716     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5563      2.00000
      2      -3.1556      2.00000
      3      -1.7612      2.00000
      4      -1.3243      2.00000
      5       3.6951      2.00000
      6       4.0183      2.00000
      7       4.1133      2.00000
      8       4.4696      2.00000
      9       5.6827      2.00000
     10       6.0794      2.00000
     11       7.6564     -0.00000
     12       7.9418     -0.00000
     13       9.2902     -0.00000
     14       9.5753     -0.00000
     15      10.0276     -0.00000
     16      10.4055     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3274      2.00000
      2      -2.9829      2.00000
      3      -1.5235      2.00000
      4      -1.1440      2.00000
      5       2.7265      2.00000
      6       3.0396      2.00000
      7       3.8868      2.00000
      8       4.1538      2.00000
      9       4.4062      2.00000
     10       4.6996      2.00000
     11       9.5839     -0.00000
     12       9.7435     -0.00000
     13       9.9837     -0.00000
     14      10.2357     -0.00000
     15      10.9241     -0.00000
     16      11.1892     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0260      2.00000
      2      -2.8091      2.00000
      3      -1.2077      2.00000
      4      -0.9644      2.00000
      5       1.8569      2.00000
      6       2.0573      2.00000
      7       3.3907      2.00000
      8       3.6108      2.00000
      9       4.1936      2.00000
     10       4.3256      2.00000
     11       9.5725     -0.00000
     12       9.7330     -0.00000
     13      10.7709     -0.00000
     14      10.9326     -0.00000
     15      11.4809     -0.00000
     16      11.6042     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8040      2.00000
      2      -2.8040      2.00000
      3      -0.9682      2.00000
      4      -0.9682      2.00000
      5       1.6159      2.00000
      6       1.6159      2.00000
      7       3.1476      2.00000
      8       3.1476      2.00000
      9       4.3202      2.00000
     10       4.3202      2.00000
     11       9.4345     -0.00000
     12       9.4345     -0.00000
     13      10.8944     -0.00000
     14      10.8944     -0.00000
     15      12.3346     -0.00000
     16      12.3346     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1954      2.00000
      2      -2.5251      2.00000
      3      -2.4202      2.00000
      4      -0.6284      2.00000
      5       3.1867      2.00000
      6       4.5371      2.00000
      7       4.7612      2.00000
      8       5.2810      2.00000
      9       6.2217      2.00001
     10       6.9008      1.11287
     11       6.9901      0.40555
     12       7.1871     -0.06597
     13       8.4866     -0.00000
     14       8.9457     -0.00000
     15       9.4790     -0.00000
     16      10.9630     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0987      2.00000
      2      -2.4895      2.00000
      3      -2.3278      2.00000
      4      -0.5997      2.00000
      5       3.2652      2.00000
      6       3.4598      2.00000
      7       4.5529      2.00000
      8       5.0739      2.00000
      9       5.3310      2.00000
     10       6.7839      1.88324
     11       7.0196      0.23037
     12       8.4023     -0.00000
     13       8.8957     -0.00000
     14       9.4538     -0.00000
     15      10.5592     -0.00000
     16      10.8388     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8191      2.00000
      2      -2.4524      2.00000
      3      -2.0448      2.00000
      4      -0.5741      2.00000
      5       2.3491      2.00000
      6       3.4578      2.00000
      7       3.8640      2.00000
      8       3.9026      2.00000
      9       4.6452      2.00000
     10       5.5501      2.00000
     11       8.5903     -0.00000
     12       9.5988     -0.00000
     13      10.0311     -0.00000
     14      10.2989     -0.00000
     15      10.7484     -0.00000
     16      11.3654     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3957      2.00000
      2      -2.5665      2.00000
      3      -1.6054      2.00000
      4      -0.7134      2.00000
      5       1.8118      2.00000
      6       2.6820      2.00000
      7       3.3489      2.00000
      8       3.8633      2.00000
      9       4.3646      2.00000
     10       4.5262      2.00000
     11       9.5944     -0.00000
     12       9.8188     -0.00000
     13      10.2600     -0.00000
     14      10.8006     -0.00000
     15      11.2204     -0.00000
     16      11.9076     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9220      2.00000
      2      -2.9220      2.00000
      3      -1.1035      2.00000
      4      -1.1035      2.00000
      5       1.9572      2.00000
      6       1.9572      2.00000
      7       3.5513      2.00000
      8       3.5513      2.00000
      9       4.2519      2.00000
     10       4.2519      2.00000
     11       9.6277     -0.00000
     12       9.6277     -0.00000
     13      10.8083     -0.00000
     14      10.8083     -0.00000
     15      11.6367     -0.00000
     16      11.6367     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7384      2.00000
      2      -2.9695      2.00000
      3      -1.5373      2.00000
      4       0.3775      2.00000
      5       2.6663      2.00000
      6       4.0884      2.00000
      7       4.4834      2.00000
      8       5.3032      2.00000
      9       5.5529      2.00000
     10       6.2830      2.00008
     11       8.2162     -0.00000
     12       8.3678     -0.00000
     13       8.8932     -0.00000
     14       9.8059     -0.00000
     15      10.2101     -0.00000
     16      11.1527     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6325      2.00000
      2      -2.8620      2.00000
      3      -1.6122      2.00000
      4       0.2937      2.00000
      5       2.7631      2.00000
      6       3.0749      2.00000
      7       4.5592      2.00000
      8       5.3058      2.00000
      9       5.8170      2.00000
     10       6.6385      2.06507
     11       7.4016     -0.00305
     12       8.3384     -0.00000
     13       9.0082     -0.00000
     14      10.0020     -0.00000
     15      10.8119     -0.00000
     16      11.4620     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3199      2.00000
      2      -2.5440      2.00000
      3      -1.9080      2.00000
      4      -0.0324      2.00000
      5       2.4009      2.00000
      6       3.0445      2.00000
      7       3.9267      2.00000
      8       5.0775      2.00000
      9       5.1205      2.00000
     10       6.8264      1.66948
     11       7.3268     -0.01297
     12       8.9116     -0.00000
     13       9.2703     -0.00000
     14      10.2427     -0.00000
     15      11.1547     -0.00000
     16      11.7565     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8187      2.00000
      2      -2.4765      2.00000
      3      -2.0318      2.00000
      4      -0.6398      2.00000
      5       2.3715      2.00000
      6       3.4530      2.00000
      7       3.9009      2.00000
      8       3.9681      2.00000
      9       4.6405      2.00000
     10       5.5654      2.00000
     11       8.6785     -0.00000
     12       9.6504     -0.00000
     13      10.0625     -0.00000
     14      10.2512     -0.00000
     15      10.8951     -0.00000
     16      11.2906     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1720      2.00000
      2      -3.1720      2.00000
      3      -1.3659      2.00000
      4      -1.3659      2.00000
      5       2.8986      2.00000
      6       2.8986      2.00000
      7       4.0550      2.00000
      8       4.0550      2.00000
      9       4.5936      2.00000
     10       4.5936      2.00000
     11       9.7906     -0.00000
     12       9.7906     -0.00000
     13      10.1205     -0.00000
     14      10.1205     -0.00000
     15      10.9763     -0.00000
     16      10.9763     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0751      2.00000
      2      -3.2952      2.00000
      3      -0.6596      2.00000
      4       1.2847      2.00000
      5       2.3448      2.00000
      6       3.6725      2.00000
      7       3.9536      2.00000
      8       5.1405      2.00000
      9       5.3045      2.00000
     10       6.1982      2.00001
     11       8.5853     -0.00000
     12       9.4510     -0.00000
     13       9.5853     -0.00000
     14      10.0316     -0.00000
     15      11.0884     -0.00000
     16      11.1019     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9651      2.00000
      2      -3.1843      2.00000
      3      -0.9287      2.00000
      4       0.9868      2.00000
      5       2.4438      2.00000
      6       3.1818      2.00000
      7       4.6601      2.00000
      8       4.7972      2.00000
      9       5.7417      2.00000
     10       6.4692      2.00724
     11       8.1027     -0.00000
     12       8.6990     -0.00000
     13       9.8216     -0.00000
     14      10.1212     -0.00000
     15      10.6645     -0.00000
     16      11.1348     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2      -2.8539      2.00000
      3      -1.6362      2.00000
      4       0.2279      2.00000
      5       2.7454      2.00000
      6       3.1045      2.00000
      7       4.6670      2.00000
      8       5.3169      2.00000
      9       5.8489      2.00000
     10       6.6727      2.07082
     11       7.4253     -0.00180
     12       8.3863     -0.00000
     13       9.0392     -0.00000
     14      10.1431     -0.00000
     15      10.7725     -0.00000
     16      11.3684     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1031      2.00000
      2      -2.5252      2.00000
      3      -2.3124      2.00000
      4      -0.6993      2.00000
      5       3.2344      2.00000
      6       3.5020      2.00000
      7       4.6195      2.00000
      8       5.1801      2.00000
      9       5.3393      2.00000
     10       6.8932      1.17604
     11       7.0706      0.02931
     12       8.5152     -0.00000
     13       9.0358     -0.00000
     14       9.5554     -0.00000
     15      10.5024     -0.00000
     16      10.7563     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3828      2.00000
      2      -3.3828      2.00000
      3      -1.5797      2.00000
      4      -1.5797      2.00000
      5       3.8458      2.00000
      6       3.8458      2.00000
      7       4.3274      2.00000
      8       4.3274      2.00000
      9       5.9800      2.00000
     10       5.9800      2.00000
     11       7.9600     -0.00000
     12       7.9600     -0.00000
     13       9.5227     -0.00000
     14       9.5227     -0.00000
     15      10.1446     -0.00000
     16      10.1446     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7793      2.00000
      2      -4.1303      2.00000
      3       0.1697      2.00000
      4       0.8609      2.00000
      5       3.9033      2.00000
      6       3.9057      2.00000
      7       4.0347      2.00000
      8       4.4544      2.00000
      9       4.5498      2.00000
     10       6.1160      2.00000
     11       8.2254     -0.00000
     12       9.5872     -0.00000
     13      10.2181     -0.00000
     14      10.4164     -0.00000
     15      10.7523     -0.00000
     16      10.7834     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6680      2.00000
      2      -4.0189      2.00000
      3      -0.2458      2.00000
      4       0.4344      2.00000
      5       4.0059      2.00000
      6       4.1503      2.00000
      7       4.2232      2.00000
      8       4.6885      2.00000
      9       4.7914      2.00000
     10       6.2212      2.00001
     11       7.9694     -0.00000
     12       9.7543     -0.00000
     13      10.0608     -0.00000
     14      10.1570     -0.00000
     15      10.3624     -0.00000
     16      10.3873     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3363      2.00000
      2      -3.6866      2.00000
      3      -1.1513      2.00000
      4      -0.4851      2.00000
      5       4.3171      2.00000
      6       4.5575      2.00000
      7       4.8337      2.00000
      8       5.1488      2.00000
      9       5.4525      2.00000
     10       6.5254      2.01910
     11       7.3356     -0.01113
     12       8.6389     -0.00000
     13       8.9370     -0.00000
     14       9.2156     -0.00000
     15       9.4720     -0.00000
     16       9.5900     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7915      2.00000
      2      -3.1406      2.00000
      3      -2.1451      2.00000
      4      -1.4872      2.00000
      5       4.8176      2.00000
      6       5.1856      2.00000
      7       5.5609      2.00000
      8       5.8672      2.00000
      9       6.0475      2.00000
     10       6.7254      2.03648
     11       6.9552      0.66086
     12       7.3756     -0.00524
     13       7.8242     -0.00000
     14       7.9858     -0.00000
     15       8.4256     -0.00000
     16       8.6549     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0499      2.00000
      2      -3.0499      2.00000
      3      -2.3964      2.00000
      4      -2.3964      2.00000
      5       5.4150      2.00000
      6       5.4150      2.00000
      7       6.1791      2.00000
      8       6.1791      2.00000
      9       6.4607      2.00614
     10       6.4607      2.00614
     11       6.8593      1.44531
     12       6.8593      1.44531
     13       7.4256     -0.00178
     14       7.4256     -0.00178
     15       7.8982     -0.00000
     16       7.8982     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6742      2.00000
      2      -4.0085      2.00000
      3      -0.2010      2.00000
      4       0.4265      2.00000
      5       3.9900      2.00000
      6       4.0349      2.00000
      7       4.2643      2.00000
      8       4.6036      2.00000
      9       4.8424      2.00000
     10       6.2526      2.00003
     11       8.0518     -0.00000
     12       9.8195     -0.00000
     13      10.0190     -0.00000
     14      10.0969     -0.00000
     15      10.3043     -0.00000
     16      10.4736     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5640      2.00000
      2      -3.8983      2.00000
      3      -0.4823      2.00000
      4       0.1568      2.00000
      5       3.5481      2.00000
      6       4.0548      2.00000
      7       4.1126      2.00000
      8       5.1075      2.00000
      9       5.7230      2.00000
     10       6.3537      2.00054
     11       7.8618     -0.00000
     12       8.5936     -0.00000
     13       9.0656     -0.00000
     14       9.8910     -0.00000
     15      10.4641     -0.00000
     16      11.0078     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2360      2.00000
      2      -3.5704      2.00000
      3      -1.2104      2.00000
      4      -0.5547      2.00000
      5       3.5118      2.00000
      6       3.9934      2.00000
      7       4.4093      2.00000
      8       6.0857      2.00000
      9       6.5790      2.03925
     10       6.6539      2.06929
     11       7.2150     -0.05490
     12       7.4569     -0.00085
     13       7.6863     -0.00000
     14       9.3853     -0.00000
     15      10.4385     -0.00000
     16      11.1069     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6997      2.00000
      2      -3.0341      2.00000
      3      -2.1121      2.00000
      4      -1.4490      2.00000
      5       3.9410      2.00000
      6       4.4045      2.00000
      7       4.8799      2.00000
      8       5.7769      2.00000
      9       6.2469      2.00003
     10       6.4053      2.00190
     11       7.1467     -0.06964
     12       7.3066     -0.01801
     13       8.0196     -0.00000
     14       8.7022     -0.00000
     15       9.3933     -0.00000
     16      10.1250     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9764      2.00000
      2      -2.9764      2.00000
      3      -2.3110      2.00000
      4      -2.3110      2.00000
      5       4.6971      2.00000
      6       4.6971      2.00000
      7       5.1114      2.00000
      8       5.1114      2.00000
      9       5.7348      2.00000
     10       5.7348      2.00000
     11       7.7626     -0.00000
     12       7.7626     -0.00000
     13       8.3875     -0.00000
     14       8.3875     -0.00000
     15       9.0566     -0.00000
     16       9.0566     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3478      2.00000
      2      -3.6658      2.00000
      3      -1.0726      2.00000
      4      -0.4770      2.00000
      5       4.2797      2.00000
      6       4.4406      2.00000
      7       4.8134      2.00000
      8       5.0286      2.00000
      9       5.4364      2.00000
     10       6.5846      2.04176
     11       7.4791     -0.00048
     12       8.6582     -0.00000
     13       8.8943     -0.00000
     14       9.1299     -0.00000
     15       9.3868     -0.00000
     16       9.4347     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2415      2.00000
      2      -3.5596      2.00000
      3      -1.1544      2.00000
      4      -0.5478      2.00000
      5       3.4255      2.00000
      6       4.0032      2.00000
      7       4.3797      2.00000
      8       6.0539      2.00000
      9       6.5916      2.04497
     10       6.6305      2.06216
     11       7.1784     -0.06841
     12       7.5253     -0.00014
     13       7.6480     -0.00000
     14       9.3540     -0.00000
     15      10.4419     -0.00000
     16      10.8866     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9273      2.00000
      2      -3.2460      2.00000
      3      -1.4698      2.00000
      4      -0.8349      2.00000
      5       2.7736      2.00000
      6       3.3094      2.00000
      7       4.6398      2.00000
      8       5.5594      2.00000
      9       6.0798      2.00000
     10       6.8378      1.59657
     11       7.0501      0.09488
     12       7.6296     -0.00001
     13       8.4494     -0.00000
     14       9.1824     -0.00000
     15      11.5053     -0.00000
     16      11.7550     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4227      2.00000
      2      -2.7432      2.00000
      3      -2.0601      2.00000
      4      -1.3983      2.00000
      5       2.7793      2.00000
      6       3.2856      2.00000
      7       4.2705      2.00000
      8       4.7041      2.00000
      9       5.2966      2.00000
     10       6.3934      2.00144
     11       7.4737     -0.00055
     12       8.4345     -0.00000
     13       9.1953     -0.00000
     14       9.7966     -0.00000
     15      11.1900     -0.00000
     16      11.7601     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7693      2.00000
      2      -2.7693      2.00000
      3      -2.0943      2.00000
      4      -2.0943      2.00000
      5       3.3347      2.00000
      6       3.3347      2.00000
      7       3.8264      2.00000
      8       3.8264      2.00000
      9       5.7939      2.00000
     10       5.7939      2.00000
     11       8.0105     -0.00000
     12       8.0105     -0.00000
     13      10.2250     -0.00000
     14      10.2250     -0.00000
     15      10.9269     -0.00000
     16      10.9269     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8137      2.00000
      2      -3.1172      2.00000
      3      -2.0512      2.00000
      4      -1.4600      2.00000
      5       4.7569      2.00000
      6       5.1039      2.00000
      7       5.4887      2.00000
      8       5.7107      2.00000
      9       6.0443      2.00000
     10       6.8585      1.45156
     11       6.9968      0.36202
     12       7.3311     -0.01205
     13       7.8018     -0.00000
     14       7.8217     -0.00000
     15       8.2891     -0.00000
     16       8.6161     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7162      2.00000
      2      -3.0200      2.00000
      3      -2.0253      2.00000
      4      -1.4285      2.00000
      5       3.8025      2.00000
      6       4.4219      2.00000
      7       4.8290      2.00000
      8       5.7467      2.00000
      9       6.2735      2.00006
     10       6.4615      2.00625
     11       7.0892     -0.01368
     12       7.3304     -0.01219
     13       7.8556     -0.00000
     14       8.6680     -0.00000
     15       9.3980     -0.00000
     16       9.8810     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4336      2.00000
      2      -2.7391      2.00000
      3      -2.0038      2.00000
      4      -1.3882      2.00000
      5       2.6991      2.00000
      6       3.2933      2.00000
      7       4.2538      2.00000
      8       4.7011      2.00000
      9       5.2742      2.00000
     10       6.4721      2.00765
     11       7.4961     -0.00031
     12       8.3809     -0.00000
     13       9.1224     -0.00000
     14       9.7259     -0.00000
     15      11.1815     -0.00000
     16      11.5047     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.0035      2.00000
      2      -2.3143      2.00000
      3      -2.1388      2.00000
      4      -1.4919      2.00000
      5       2.1804      2.00000
      6       2.7338      2.00000
      7       3.1090      2.00000
      8       3.6189      2.00000
      9       5.5593      2.00000
     10       6.3106      2.00017
     11       7.8388     -0.00000
     12       8.4224     -0.00000
     13      10.6714     -0.00000
     14      11.3256     -0.00000
     15      11.4009     -0.00000
     16      12.2079     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5163      2.00000
      2      -2.5163      2.00000
      3      -1.8406      2.00000
      4      -1.8406      2.00000
      5       2.3570      2.00000
      6       2.3570      2.00000
      7       2.8824      2.00000
      8       2.8824      2.00000
      9       5.9713      2.00000
     10       5.9713      2.00000
     11       8.1917     -0.00000
     12       8.1917     -0.00000
     13      11.5161     -0.00000
     14      11.5161     -0.00000
     15      11.8934     -0.00000
     16      11.8934     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2283      2.00000
      2      -2.8108      2.00000
      3      -2.5785      2.00000
      4      -2.1436      2.00000
      5       5.2873      2.00000
      6       5.6381      2.00000
      7       5.8301      2.00000
      8       6.3210      2.00023
      9       6.4287      2.00319
     10       6.4461      2.00459
     11       6.5519      2.02800
     12       6.9436      0.75393
     13       7.1316     -0.06396
     14       7.2646     -0.03266
     15       7.8147     -0.00000
     16       8.1728     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1449      2.00000
      2      -2.7424      2.00000
      3      -2.4952      2.00000
      4      -2.0754      2.00000
      5       4.4145      2.00000
      6       4.7772      2.00000
      7       4.9681      2.00000
      8       5.2579      2.00000
      9       5.6463      2.00000
     10       5.8915      2.00000
     11       7.5698     -0.00004
     12       7.8213     -0.00000
     13       8.2479     -0.00000
     14       8.4961     -0.00000
     15       8.7360     -0.00000
     16       9.0293     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9148      2.00000
      2      -2.5672      2.00000
      3      -2.2643      2.00000
      4      -1.9008      2.00000
      5       3.1023      2.00000
      6       3.4170      2.00000
      7       3.6821      2.00000
      8       4.0080      2.00000
      9       5.6856      2.00000
     10       5.9724      2.00000
     11       7.8323     -0.00000
     12       8.1455     -0.00000
     13      10.0533     -0.00000
     14      10.2954     -0.00000
     15      10.6136     -0.00000
     16      10.8640     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6113      2.00000
      2      -2.3915      2.00000
      3      -1.9572      2.00000
      4      -1.7261      2.00000
      5       2.2216      2.00000
      6       2.4240      2.00000
      7       2.7945      2.00000
      8       3.0069      2.00000
      9       5.9071      2.00000
     10       6.0821      2.00000
     11       8.0746     -0.00000
     12       8.2673     -0.00000
     13      11.3314     -0.00000
     14      11.5152     -0.00000
     15      11.8178     -0.00000
     16      11.9574     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3871      2.00000
      2      -2.3871      2.00000
      3      -1.7261      2.00000
      4      -1.7261      2.00000
      5       1.9748      2.00000
      6       1.9748      2.00000
      7       2.5466      2.00000
      8       2.5466      2.00000
      9       6.0724      2.00000
     10       6.0724      2.00000
     11       8.2489     -0.00000
     12       8.2489     -0.00000
     13      11.1697     -0.00000
     14      11.1697     -0.00000
     15      12.6263      0.00000
     16      12.6263      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7736      2.00000
      2      -3.1717      2.00000
      3      -2.1090      2.00000
      4      -1.3804      2.00000
      5       4.8857      2.00000
      6       5.1479      2.00000
      7       5.5395      2.00000
      8       5.6550      2.00000
      9       5.9235      2.00000
     10       6.7059      2.05775
     11       6.8906      1.19768
     12       7.2619     -0.03376
     13       7.6754     -0.00000
     14       7.9112     -0.00000
     15       8.3992     -0.00000
     16       8.8549     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6769      2.00000
      2      -3.0734      2.00000
      3      -2.0791      2.00000
      4      -1.3543      2.00000
      5       3.8419      2.00000
      6       4.3611      2.00000
      7       4.9531      2.00000
      8       5.7110      2.00000
      9       6.2737      2.00006
     10       6.3803      2.00105
     11       7.0899     -0.01502
     12       7.1803     -0.06792
     13       7.8178     -0.00000
     14       8.8762     -0.00000
     15       9.3073     -0.00000
     16       9.9943     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3973      2.00000
      2      -2.7884      2.00000
      3      -2.0434      2.00000
      4      -1.3335      2.00000
      5       2.7174      2.00000
      6       3.2660      2.00000
      7       4.1844      2.00000
      8       4.8191      2.00000
      9       5.3742      2.00000
     10       6.3458      2.00044
     11       7.3483     -0.00886
     12       8.4705     -0.00000
     13       9.2703     -0.00000
     14       9.6128     -0.00000
     15      11.1075     -0.00000
     16      11.6494     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9744      2.00000
      2      -2.3537      2.00000
      3      -2.1521      2.00000
      4      -1.4738      2.00000
      5       2.1667      2.00000
      6       2.7507      2.00000
      7       3.0486      2.00000
      8       3.7050      2.00000
      9       5.6486      2.00000
     10       6.2638      2.00004
     11       7.7227     -0.00000
     12       8.4692     -0.00000
     13      10.7773     -0.00000
     14      11.1842     -0.00000
     15      11.3356     -0.00000
     16      12.0486     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5026      2.00000
      2      -2.5026      2.00000
      3      -1.8593      2.00000
      4      -1.8593      2.00000
      5       2.3133      2.00000
      6       2.3133      2.00000
      7       2.9424      2.00000
      8       2.9424      2.00000
      9       6.0066      2.00000
     10       6.0066      2.00000
     11       8.1417     -0.00000
     12       8.1417     -0.00000
     13      11.3519     -0.00000
     14      11.3519     -0.00000
     15      12.0059     -0.00000
     16      12.0059     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3199      2.00000
      2      -3.7034      2.00000
      3      -1.1333      2.00000
      4      -0.3934      2.00000
      5       4.3684      2.00000
      6       4.4703      2.00000
      7       4.8614      2.00000
      8       4.9914      2.00000
      9       5.3711      2.00000
     10       6.4675      2.00702
     11       7.3046     -0.01859
     12       8.5757     -0.00000
     13       8.7967     -0.00000
     14       9.2365     -0.00000
     15       9.5277     -0.00000
     16       9.6507     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2140      2.00000
      2      -3.5967      2.00000
      3      -1.2059      2.00000
      4      -0.4769      2.00000
      5       3.4380      2.00000
      6       3.9809      2.00000
      7       4.4754      2.00000
      8       6.1279      2.00000
      9       6.4980      2.01222
     10       6.5228      2.01834
     11       7.0676      0.03755
     12       7.3654     -0.00641
     13       7.7845     -0.00000
     14       9.5498     -0.00000
     15      10.3609     -0.00000
     16      11.0085     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9013      2.00000
      2      -3.2812      2.00000
      3      -1.4959      2.00000
      4      -0.7991      2.00000
      5       2.7501      2.00000
      6       3.3403      2.00000
      7       4.7142      2.00000
      8       5.5088      2.00000
      9       6.1730      2.00000
     10       6.7559      1.97553
     11       6.9520      0.68613
     12       7.6646     -0.00000
     13       8.3717     -0.00000
     14       9.2834     -0.00000
     15      11.5105     -0.00000
     16      11.7510     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4000      2.00000
      2      -2.7739      2.00000
      3      -2.0597      2.00000
      4      -1.3989      2.00000
      5       2.7230      2.00000
      6       3.3625      2.00000
      7       4.1849      2.00000
      8       4.8315      2.00000
      9       5.3581      2.00000
     10       6.3807      2.00106
     11       7.3801     -0.00479
     12       8.4355     -0.00000
     13       9.3120     -0.00000
     14       9.6483     -0.00000
     15      11.2912     -0.00000
     16      11.5595     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7536      2.00000
      2      -2.7536      2.00000
      3      -2.1155      2.00000
      4      -2.1155      2.00000
      5       3.2594      2.00000
      6       3.2594      2.00000
      7       3.9308      2.00000
      8       3.9308      2.00000
      9       5.8339      2.00000
     10       5.8339      2.00000
     11       7.9493     -0.00000
     12       7.9493     -0.00000
     13      10.3502     -0.00000
     14      10.3502     -0.00000
     15      10.7560     -0.00000
     16      10.7560     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6600      2.00000
      2      -4.0276      2.00000
      3      -0.2459      2.00000
      4       0.4894      2.00000
      5       4.0312      2.00000
      6       4.0498      2.00000
      7       4.2957      2.00000
      8       4.5851      2.00000
      9       4.8047      2.00000
     10       6.1907      2.00000
     11       7.9372     -0.00000
     12       9.8083     -0.00000
     13       9.9394     -0.00000
     14      10.2085     -0.00000
     15      10.3722     -0.00000
     16      10.4902     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5499      2.00000
      2      -3.9172      2.00000
      3      -0.5135      2.00000
      4       0.2000      2.00000
      5       3.5250      2.00000
      6       4.0885      2.00000
      7       4.1529      2.00000
      8       5.1746      2.00000
      9       5.6422      2.00000
     10       6.2915      2.00010
     11       7.7712     -0.00000
     12       8.4920     -0.00000
     13       9.2056     -0.00000
     14       9.9880     -0.00000
     15      10.5108     -0.00000
     16      10.9923     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2226      2.00000
      2      -3.5884      2.00000
      3      -1.2196      2.00000
      4      -0.5421      2.00000
      5       3.4489      2.00000
      6       4.0852      2.00000
      7       4.4421      2.00000
      8       6.1961      2.00000
      9       6.5166      2.01662
     10       6.5570      2.02995
     11       7.1020     -0.03519
     12       7.3811     -0.00469
     13       7.8391     -0.00000
     14       9.4221     -0.00000
     15      10.5455     -0.00000
     16      10.9721     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6876      2.00000
      2      -3.0504      2.00000
      3      -2.1086      2.00000
      4      -1.4539      2.00000
      5       3.8561      2.00000
      6       4.5291      2.00000
      7       4.8964      2.00000
      8       5.7211      2.00000
      9       6.3439      2.00042
     10       6.4019      2.00175
     11       7.1666     -0.07051
     12       7.3101     -0.01706
     13       7.9179     -0.00000
     14       8.6924     -0.00000
     15       9.5211     -0.00000
     16       9.9587     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9669      2.00000
      2      -2.9669      2.00000
      3      -2.3237      2.00000
      4      -2.3237      2.00000
      5       4.6021      2.00000
      6       4.6021      2.00000
      7       5.2451      2.00000
      8       5.2451      2.00000
      9       5.7529      2.00000
     10       5.7529      2.00000
     11       7.7335     -0.00000
     12       7.7335     -0.00000
     13       8.5039     -0.00000
     14       8.5039     -0.00000
     15       8.8947     -0.00000
     16       8.8947     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.674 -67.143   0.010  -0.001  -0.000   0.016  -0.002  -0.000
-67.143 116.051  -0.017   0.002   0.000  -0.027   0.003   0.000
  0.010  -0.017   9.168  -0.000  -0.000  14.600  -0.000  -0.000
 -0.001   0.002  -0.000   9.168   0.000  -0.000  14.600   0.000
 -0.000   0.000  -0.000   0.000   9.168  -0.000   0.000  14.601
  0.016  -0.027  14.600  -0.000  -0.000  23.260  -0.000  -0.000
 -0.002   0.003  -0.000  14.600   0.000  -0.000  23.260   0.000
 -0.000   0.000  -0.000   0.000  14.601  -0.000   0.000  23.261
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.037   0.008   0.000   0.007  -0.002   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.006   0.006   0.016  -0.002  -0.000  -0.004   0.001   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.037   0.016   2.577   0.001   0.000  -0.644  -0.000   0.000   0.000  -0.004  -0.004   0.000  -0.002
  0.008  -0.002   0.001   2.509   0.000  -0.000  -0.619   0.000   0.000   0.026   0.003   0.000  -0.003
  0.000   0.000   0.000  -0.000   2.586   0.000   0.000  -0.651   0.031   0.000   0.000  -0.009   0.000
  0.007  -0.004  -0.644  -0.000   0.000   0.191   0.000   0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.001  -0.000  -0.619   0.000   0.000   0.182   0.000   0.000  -0.007  -0.001   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.651   0.000   0.000   0.194  -0.008   0.000   0.000   0.002   0.000
  0.000  -0.000   0.000  -0.000   0.031   0.000   0.000  -0.008   0.022   0.000   0.000  -0.002   0.000
 -0.000   0.000  -0.004   0.026   0.000   0.001  -0.007  -0.000   0.000   0.005   0.003   0.000  -0.000
 -0.002   0.000  -0.004   0.003   0.000   0.001  -0.001   0.000  -0.000   0.003   0.021   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.009   0.000   0.000   0.002  -0.002  -0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.003  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1098: real time    0.1098
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.85587    -7.85587    -7.85587
  Ewald    -215.54044  -218.00263  -221.52707    -0.00000     0.89348     0.00000
  Hartree     7.52173     6.92294     6.75165    -0.00000     0.20349    -0.00000
  E(xc)     -79.87258   -79.87431   -79.85898    -0.00000     0.01835     0.00000
  Local     -99.68678   -96.75692   -94.19787     0.00000    -1.01162     0.00000
  n-local   330.03264   329.92641   329.77833    -0.20278    -0.09097    -1.45705
  augment   -68.37508   -68.40489   -68.47854     0.00000     0.04852     0.00000
  Kinetic   133.48733   133.79471   134.56870     0.92074    -0.28440     0.02774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28906    -0.25056    -0.81964     0.00000    -0.22315     0.00000
  in kB      -3.81530    -3.30718   -10.81841     0.00000    -2.94530     0.00000
  external pressure =       -5.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.39
      direct lattice vectors                 reciprocal lattice vectors
     4.430478327  0.000000000  0.000000000     0.225709263  0.000000000  0.000000000
     0.000000000  4.366602256 -0.404635583     0.000000000  0.226690483 -0.025041853
     0.000000000  0.686098266  6.210880264     0.000000000  0.014768766  0.159376310

  length of vectors
     4.430478327  4.385310162  6.248661015     0.225709263  0.228069440  0.160059128


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.345E-13 0.289E+01 0.840E+00   -.666E-15 -.435E+01 -.641E+00   -.694E-17 0.146E+01 -.270E+00   -.280E-14 0.444E-03 0.271E-03
   -.184E-13 -.144E+01 0.206E+01   0.190E-14 0.176E+01 -.247E+01   0.694E-17 -.195E+00 0.414E+00   0.366E-14 -.344E-03 0.409E-03
   -.332E-13 0.144E+01 -.206E+01   0.388E-14 -.176E+01 0.247E+01   -.694E-17 0.195E+00 -.414E+00   -.350E-14 0.344E-03 -.409E-03
   -.187E-13 -.289E+01 -.840E+00   -.555E-14 0.435E+01 0.641E+00   0.694E-17 -.146E+01 0.270E+00   0.303E-14 -.444E-03 -.271E-03
 -----------------------------------------------------------------------------------------------
   -.105E-12 0.170E-05 0.158E-04   -.441E-15 0.000E+00 0.444E-15   0.000E+00 -.222E-15 0.000E+00   0.392E-15 -.681E-11 -.267E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32286      3.68137      4.42110         0.000000      0.000861     -0.070186
      1.10762      1.40948      4.54127         0.000000      0.129923      0.005466
      3.32286      3.64322      1.26497         0.000000     -0.129923     -0.005466
      1.10762      1.37133      1.38514         0.000000     -0.000861      0.070186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.34119115 eV

  energy  without entropy=      -16.34305672  energy(sigma->0) =      -16.34181301
 
 d Force =-0.1947887E-02[-0.206E-02,-0.184E-02]  d Energy = 0.1173042E-02-0.312E-02
 d Force =-0.3283583E-01[-0.371E-01,-0.286E-01]  d Ewald  = 0.1063880E+01-0.110E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.5940: real time    4.6493


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8982: real time    0.9030
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9127: real time    0.9254

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.2046710E-02  (-0.1510773E-02)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1879525 magnetization 

 Broyden mixing:
  rms(total) = 0.43601E-02    rms(broyden)= 0.43598E-02
  rms(prec ) = 0.73876E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86446165
  Ewald energy   TEWEN  =      -655.31962181
  -Hartree energ DENC   =       -21.19336579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62241916
  PAW double counting   =      1118.69986881     -903.05834961
  entropy T*S    EENTRO =         0.00211354
  eigenvalues    EBANDS =        36.21021427
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34323785 eV

  energy without entropy =      -16.34535139  energy(sigma->0) =      -16.34394236


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9445: real time    0.9496
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9582: real time    0.9726

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.3126080E-04  (-0.5566222E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874950 magnetization 

 Broyden mixing:
  rms(total) = 0.28133E-02    rms(broyden)= 0.28133E-02
  rms(prec ) = 0.47756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3850
  1.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86446165
  Ewald energy   TEWEN  =      -655.31962181
  -Hartree energ DENC   =       -21.17653536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.62016442
  PAW double counting   =      1119.09383384     -903.45255015
  entropy T*S    EENTRO =         0.00211283
  eigenvalues    EBANDS =        36.19133405
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34326911 eV

  energy without entropy =      -16.34538194  energy(sigma->0) =      -16.34397338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9131: real time    0.9186
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9269: real time    0.9419

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.1059348E-04  (-0.2592660E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1880136 magnetization 

 Broyden mixing:
  rms(total) = 0.74767E-03    rms(broyden)= 0.74767E-03
  rms(prec ) = 0.12813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6367
  0.9786  2.2949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86446165
  Ewald energy   TEWEN  =      -655.31962181
  -Hartree energ DENC   =       -21.15662777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.61680600
  PAW double counting   =      1120.39349174     -904.75232084
  entropy T*S    EENTRO =         0.00210950
  eigenvalues    EBANDS =        36.16819477
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34325851 eV

  energy without entropy =      -16.34536801  energy(sigma->0) =      -16.34396168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0023: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6473: real time    0.6499
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6615: real time    0.6727

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.3592404E-06  (-0.2920911E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1881772 magnetization 

 Broyden mixing:
  rms(total) = 0.34522E-03    rms(broyden)= 0.34522E-03
  rms(prec ) = 0.39953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9418
  1.0067  2.6069  2.2119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86446165
  Ewald energy   TEWEN  =      -655.31962181
  -Hartree energ DENC   =       -21.15100618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.61570439
  PAW double counting   =      1120.56348585     -904.92269817
  entropy T*S    EENTRO =         0.00210818
  eigenvalues    EBANDS =        36.16185574
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34325887 eV

  energy without entropy =      -16.34536705  energy(sigma->0) =      -16.34396160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6323: real time    0.6367
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6371: real time    0.6499

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6970367E-07  (-0.3937246E-07)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1881772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.86446165
  Ewald energy   TEWEN  =      -655.31962181
  -Hartree energ DENC   =       -21.15136328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.61561510
  PAW double counting   =      1120.25853830     -904.61817141
  entropy T*S    EENTRO =         0.00210835
  eigenvalues    EBANDS =        36.16254410
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34325894 eV

  energy without entropy =      -16.34536729  energy(sigma->0) =      -16.34396172


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9816       2 -86.0126       3 -86.0126       4 -85.9816
 
 
 
 E-fermi :   6.9268     XC(G=0):  -9.5581     alpha+bet :-11.8096


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3259      2.00000
      2      -2.9978      2.00000
      3      -0.3940      2.00000
      4       1.4562      2.00000
      5       2.2305      2.00000
      6       3.4147      2.00000
      7       3.6817      2.00000
      8       5.2800      2.00000
      9       5.2868      2.00000
     10       5.5120      2.00000
     11       9.1620     -0.00000
     12      10.0922     -0.00000
     13      10.2700     -0.00000
     14      10.3147     -0.00000
     15      11.2574     -0.00000
     16      11.6387     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2145      2.00000
      2      -2.8854      2.00000
      3      -0.8034      2.00000
      4       1.4992      2.00000
      5       1.8241      2.00000
      6       3.7085      2.00000
      7       3.7663      2.00000
      8       5.2304      2.00000
      9       5.4993      2.00000
     10       5.7176      2.00000
     11       9.3273     -0.00000
     12       9.6072     -0.00000
     13       9.8229     -0.00000
     14      10.2017     -0.00000
     15      11.1478     -0.00000
     16      11.3865     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8825      2.00000
      2      -2.5499      2.00000
      3      -1.7015      2.00000
      4       0.7257      2.00000
      5       1.9279      2.00000
      6       4.1339      2.00000
      7       4.3438      2.00000
      8       4.6496      2.00000
      9       5.9405      2.00000
     10       6.5399      2.01965
     11       8.1462     -0.00000
     12       8.3844     -0.00000
     13      10.0749     -0.00000
     14      10.4996     -0.00000
     15      10.5894     -0.00000
     16      10.9160     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3375      2.00000
      2      -2.6921      2.00000
      3      -1.9971      2.00000
      4      -0.3095      2.00000
      5       2.4289      2.00000
      6       3.8764      2.00000
      7       4.7830      2.00000
      8       5.1168      2.00000
      9       6.6329      2.05797
     10       6.8843      1.35083
     11       7.1374     -0.05956
     12       7.4430     -0.00160
     13       8.8224     -0.00000
     14       9.4952     -0.00000
     15      10.9645     -0.00000
     16      11.8232     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5958      2.00000
      2      -3.5958      2.00000
      3      -1.2406      2.00000
      4      -1.2406      2.00000
      5       3.0999      2.00000
      6       3.0999      2.00000
      7       5.6288      2.00000
      8       5.6288      2.00000
      9       6.1363      2.00000
     10       6.1363      2.00000
     11       7.5732     -0.00005
     12       7.5732     -0.00005
     13       8.4826     -0.00000
     14       8.4826     -0.00000
     15      11.4975     -0.00000
     16      11.4975     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2138      2.00000
      2      -2.8850      2.00000
      3      -0.7838      2.00000
      4       1.5094      2.00000
      5       1.8406      2.00000
      6       3.5532      2.00000
      7       3.8755      2.00000
      8       5.2538      2.00000
      9       5.4227      2.00000
     10       5.7336      2.00000
     11       9.3556     -0.00000
     12       9.4852     -0.00000
     13       9.9165     -0.00000
     14      10.1998     -0.00000
     15      11.1223     -0.00000
     16      11.2825     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1036      2.00000
      2      -2.7735      2.00000
      3      -1.0549      2.00000
      4       1.3797      2.00000
      5       1.7673      2.00000
      6       3.1012      2.00000
      7       4.6780      2.00000
      8       4.9108      2.00000
      9       5.1011      2.00000
     10       6.6405      2.06112
     11       8.0142     -0.00000
     12      10.0074     -0.00000
     13      10.0891     -0.00000
     14      10.2936     -0.00000
     15      10.5520     -0.00000
     16      10.7802     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7757      2.00000
      2      -2.4413      2.00000
      3      -1.7663      2.00000
      4       0.6617      2.00000
      5       2.0254      2.00000
      6       3.0219      2.00000
      7       4.5719      2.00000
      8       4.9384      2.00000
      9       5.6947      2.00000
     10       6.5740      2.03170
     11       7.7425     -0.00000
     12       8.6919     -0.00000
     13       9.9815     -0.00000
     14      10.4909     -0.00000
     15      10.6036     -0.00000
     16      11.2312     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2398      2.00000
      2      -2.6581      2.00000
      3      -1.8964      2.00000
      4      -0.2697      2.00000
      5       2.5127      2.00000
      6       3.4221      2.00000
      7       3.8846      2.00000
      8       5.2325      2.00000
      9       5.4204      2.00000
     10       6.7580      2.00091
     11       7.3269     -0.01596
     12       8.9030     -0.00000
     13       8.9157     -0.00000
     14      10.6187     -0.00000
     15      10.9697     -0.00000
     16      11.0936     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.5180      2.00000
      2      -3.5180      2.00000
      3      -1.1579      2.00000
      4      -1.1579      2.00000
      5       3.1565      2.00000
      6       3.1565      2.00000
      7       4.1879      2.00000
      8       4.1879      2.00000
      9       6.2404      2.00001
     10       6.2404      2.00001
     11       7.8090     -0.00000
     12       7.8090     -0.00000
     13       9.9414     -0.00000
     14       9.9414     -0.00000
     15      11.0843     -0.00000
     16      11.0843     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8806      2.00000
      2      -2.5496      2.00000
      3      -1.6584      2.00000
      4       0.7745      2.00000
      5       1.9314      2.00000
      6       3.9649      2.00000
      7       4.4009      2.00000
      8       4.6826      2.00000
      9       5.8460      2.00000
     10       6.5148      2.01310
     11       8.1169     -0.00000
     12       8.2983     -0.00000
     13      10.0493     -0.00000
     14      10.4598     -0.00000
     15      10.4927     -0.00000
     16      11.0706     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7745      2.00000
      2      -2.4414      2.00000
      3      -1.7350      2.00000
      4       0.6967      2.00000
      5       2.0278      2.00000
      6       2.9752      2.00000
      7       4.5947      2.00000
      8       4.8949      2.00000
      9       5.6635      2.00000
     10       6.5380      2.01907
     11       7.7154     -0.00000
     12       8.6516     -0.00000
     13       9.9010     -0.00000
     14      10.4135     -0.00000
     15      10.5972     -0.00000
     16      11.3436     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4611      2.00000
      2      -2.1215      2.00000
      3      -2.0353      2.00000
      4       0.3847      2.00000
      5       2.3079      2.00000
      6       2.3175      2.00000
      7       4.1833      2.00000
      8       4.3615      2.00000
      9       5.0129      2.00000
     10       7.0919      0.00749
     11       7.2121     -0.06152
     12       9.2667     -0.00000
     13       9.8206     -0.00000
     14      10.7549     -0.00000
     15      11.0425     -0.00000
     16      12.2107     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9583      2.00000
      2      -2.6097      2.00000
      3      -1.6053      2.00000
      4      -0.2097      2.00000
      5       2.2843      2.00000
      6       2.7523      2.00000
      7       3.7536      2.00000
      8       3.8731      2.00000
      9       4.2496      2.00000
     10       5.8417      2.00000
     11       8.5439     -0.00000
     12       9.7001     -0.00000
     13      10.4944     -0.00000
     14      10.7372     -0.00000
     15      10.7879     -0.00000
     16      11.7816     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3092      2.00000
      2      -3.3092      2.00000
      3      -0.9352      2.00000
      4      -0.9352      2.00000
      5       2.8137      2.00000
      6       2.8137      2.00000
      7       3.3054      2.00000
      8       3.3054      2.00000
      9       4.8491      2.00000
     10       4.8491      2.00000
     11       9.7322     -0.00000
     12       9.7322     -0.00000
     13      10.0441     -0.00000
     14      10.0441     -0.00000
     15      11.8197     -0.00000
     16      11.8197     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3403      2.00000
      2      -2.6353      2.00000
      3      -2.0025      2.00000
      4      -0.2449      2.00000
      5       2.4323      2.00000
      6       3.9212      2.00000
      7       4.6341      2.00000
      8       5.1206      2.00000
      9       6.5235      2.01514
     10       6.8016      1.86290
     11       7.0869      0.01955
     12       7.3880     -0.00527
     13       8.7409     -0.00000
     14       9.3906     -0.00000
     15      10.9061     -0.00000
     16      11.3664     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2433      2.00000
      2      -2.6070      2.00000
      3      -1.9025      2.00000
      4      -0.2113      2.00000
      5       2.5151      2.00000
      6       3.3493      2.00000
      7       3.9239      2.00000
      8       5.2059      2.00000
      9       5.3613      2.00000
     10       6.6543      2.06609
     11       7.3145     -0.01940
     12       8.7684     -0.00000
     13       8.8384     -0.00000
     14      10.4866     -0.00000
     15      10.9300     -0.00000
     16      11.0196     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9625      2.00000
      2      -2.5774      2.00000
      3      -1.6121      2.00000
      4      -0.1723      2.00000
      5       2.2466      2.00000
      6       2.7511      2.00000
      7       3.7460      2.00000
      8       3.8931      2.00000
      9       4.2100      2.00000
     10       5.8366      2.00000
     11       8.4722     -0.00000
     12       9.6561     -0.00000
     13      10.4510     -0.00000
     14      10.6380     -0.00000
     15      10.7494     -0.00000
     16      11.7848     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5369      2.00000
      2      -2.6977      2.00000
      3      -1.1687      2.00000
      4      -0.2938      2.00000
      5       1.7223      2.00000
      6       2.5955      2.00000
      7       3.0978      2.00000
      8       3.6171      2.00000
      9       3.7864      2.00000
     10       4.6389      2.00000
     11       9.1965     -0.00000
     12       9.8190     -0.00000
     13      10.1567     -0.00000
     14      11.8105     -0.00000
     15      11.8802     -0.00000
     16      12.2455     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0592      2.00000
      2      -3.0592      2.00000
      3      -0.6690      2.00000
      4      -0.6690      2.00000
      5       1.8671      2.00000
      6       1.8671      2.00000
      7       3.4641      2.00000
      8       3.4641      2.00000
      9       3.8471      2.00000
     10       3.8471      2.00000
     11       9.2742     -0.00000
     12       9.2742     -0.00000
     13      11.4376     -0.00000
     14      11.4376     -0.00000
     15      12.1859     -0.00000
     16      12.1859     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7685      2.00000
      2      -3.3661      2.00000
      3      -1.4343      2.00000
      4      -0.9863      2.00000
      5       2.9755      2.00000
      6       3.2764      2.00000
      7       5.3468      2.00000
      8       5.8520      2.00000
      9       5.9379      2.00000
     10       6.0940      2.00000
     11       7.2445     -0.04720
     12       7.8111     -0.00000
     13       8.2920     -0.00000
     14       8.3865     -0.00000
     15      11.1853     -0.00000
     16      11.5366     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6856      2.00000
      2      -3.2982      2.00000
      3      -1.3467      2.00000
      4      -0.9133      2.00000
      5       3.0364      2.00000
      6       3.3234      2.00000
      7       3.9575      2.00000
      8       4.3094      2.00000
      9       6.0023      2.00000
     10       6.3963      2.00114
     11       7.5497     -0.00010
     12       7.8286     -0.00000
     13       9.7210     -0.00000
     14       9.9399     -0.00000
     15      10.8335     -0.00000
     16      11.1185     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4570      2.00000
      2      -3.1241      2.00000
      3      -1.1043      2.00000
      4      -0.7256      2.00000
      5       2.6311      2.00000
      6       2.9327      2.00000
      7       3.2010      2.00000
      8       3.4392      2.00000
      9       4.6498      2.00000
     10       4.9870      2.00000
     11       9.5153     -0.00000
     12       9.7412     -0.00000
     13       9.8827     -0.00000
     14      10.1090     -0.00000
     15      11.6515     -0.00000
     16      11.7905     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1568      2.00000
      2      -2.9472      2.00000
      3      -0.7837      2.00000
      4      -0.5383      2.00000
      5       1.7598      2.00000
      6       1.9542      2.00000
      7       3.3880      2.00000
      8       3.5469      2.00000
      9       3.7344      2.00000
     10       3.9400      2.00000
     11       9.1964     -0.00000
     12       9.3294     -0.00000
     13      11.3191     -0.00000
     14      11.4396     -0.00000
     15      12.1064     -0.00000
     16      12.2765     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9379      2.00000
      2      -2.9379      2.00000
      3      -0.5418      2.00000
      4      -0.5418      2.00000
      5       1.5217      2.00000
      6       1.5217      2.00000
      7       3.4265      2.00000
      8       3.4265      2.00000
      9       3.5724      2.00000
     10       3.5724      2.00000
     11       8.9909     -0.00000
     12       8.9909     -0.00000
     13      12.2101     -0.00000
     14      12.2101     -0.00000
     15      12.2466     -0.00000
     16      12.2466     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1849      2.00000
      2      -3.3886      2.00000
      3      -0.2488      2.00000
      4       1.6717      2.00000
      5       2.2574      2.00000
      6       3.5462      2.00000
      7       3.7174      2.00000
      8       5.0257      2.00000
      9       5.0764      2.00000
     10       6.3857      2.00088
     11       8.5347     -0.00000
     12       9.2622     -0.00000
     13      10.3994     -0.00000
     14      10.4349     -0.00000
     15      10.9936     -0.00000
     16      11.6502     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0735      2.00000
      2      -3.2766      2.00000
      3      -0.6593      2.00000
      4       1.2449      2.00000
      5       2.3366      2.00000
      6       3.8263      2.00000
      7       3.8521      2.00000
      8       5.2219      2.00000
      9       5.3603      2.00000
     10       6.1985      2.00000
     11       8.6312     -0.00000
     12       9.4480     -0.00000
     13       9.7566     -0.00000
     14       9.9295     -0.00000
     15      10.9546     -0.00000
     16      11.2716     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7415      2.00000
      2      -2.9423      2.00000
      3      -1.5589      2.00000
      4       0.3017      2.00000
      5       2.6395      2.00000
      6       4.2165      2.00000
      7       4.4787      2.00000
      8       5.3603      2.00000
      9       5.6924      2.00000
     10       6.3153      2.00013
     11       8.2773     -0.00000
     12       8.4687     -0.00000
     13       9.0051     -0.00000
     14       9.8250     -0.00000
     15      10.2606     -0.00000
     16      10.9410     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1963      2.00000
      2      -2.5504      2.00000
      3      -2.3922      2.00000
      4      -0.7199      2.00000
      5       3.1466      2.00000
      6       4.5285      2.00000
      7       4.9817      2.00000
      8       5.2494      2.00000
      9       6.3833      2.00083
     10       6.9952      0.45705
     11       7.0633      0.09296
     12       7.3213     -0.01745
     13       8.5182     -0.00000
     14       9.1260     -0.00000
     15       9.5192     -0.00000
     16      10.8565     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4544      2.00000
      2      -3.4544      2.00000
      3      -1.6412      2.00000
      4      -1.6412      2.00000
      5       3.8156      2.00000
      6       3.8156      2.00000
      7       5.7658      2.00000
      8       5.7658      2.00000
      9       6.2642      2.00003
     10       6.2642      2.00003
     11       7.3006     -0.02384
     12       7.3006     -0.02384
     13       8.1140     -0.00000
     14       8.1140     -0.00000
     15      10.1545     -0.00000
     16      10.1545     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0759      2.00000
      2      -3.2687      2.00000
      3      -0.6300      2.00000
      4       1.2403      2.00000
      5       2.3270      2.00000
      6       3.6814      2.00000
      7       3.9381      2.00000
      8       5.1735      2.00000
      9       5.4070      2.00000
     10       6.2217      2.00001
     11       8.6515     -0.00000
     12       9.4997     -0.00000
     13       9.6342     -0.00000
     14      10.0246     -0.00000
     15      10.9716     -0.00000
     16      11.0395     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9656      2.00000
      2      -3.1578      2.00000
      3      -0.9045      2.00000
      4       0.9628      2.00000
      5       2.4246      2.00000
      6       3.2007      2.00000
      7       4.6401      2.00000
      8       4.7822      2.00000
      9       5.8533      2.00000
     10       6.5009      2.01029
     11       8.1493     -0.00000
     12       8.7894     -0.00000
     13       9.7269     -0.00000
     14      10.1200     -0.00000
     15      10.6679     -0.00000
     16      11.1108     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6375      2.00000
      2      -2.8274      2.00000
      3      -1.6215      2.00000
      4       0.2328      2.00000
      5       2.7239      2.00000
      6       3.1430      2.00000
      7       4.5892      2.00000
      8       5.3738      2.00000
      9       5.8258      2.00000
     10       6.7276      2.04944
     11       7.5085     -0.00031
     12       8.3074     -0.00000
     13       9.1144     -0.00000
     14      10.0994     -0.00000
     15      10.8641     -0.00000
     16      11.3626     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.1013      2.00000
      2      -2.5171      2.00000
      3      -2.2863      2.00000
      4      -0.6801      2.00000
      5       3.2135      2.00000
      6       3.5542      2.00000
      7       4.5781      2.00000
      8       5.1519      2.00000
      9       5.3939      2.00000
     10       6.8229      1.76146
     11       7.0102      0.35783
     12       8.6313     -0.00000
     13       9.0032     -0.00000
     14       9.6052     -0.00000
     15      10.6603     -0.00000
     16      10.8077     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3786      2.00000
      2      -3.3786      2.00000
      3      -1.5553      2.00000
      4      -1.5553      2.00000
      5       3.8395      2.00000
      6       3.8395      2.00000
      7       4.3692      2.00000
      8       4.3692      2.00000
      9       5.9021      2.00000
     10       5.9021      2.00000
     11       7.9103     -0.00000
     12       7.9103     -0.00000
     13       9.6607     -0.00000
     14       9.6607     -0.00000
     15      10.2023     -0.00000
     16      10.2023     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7457      2.00000
      2      -2.9269      2.00000
      3      -1.5029      2.00000
      4       0.3142      2.00000
      5       2.6182      2.00000
      6       4.0900      2.00000
      7       4.4682      2.00000
      8       5.4704      2.00000
      9       5.6001      2.00000
     10       6.3022      2.00009
     11       8.2679     -0.00000
     12       8.4040     -0.00000
     13       9.0537     -0.00000
     14       9.7397     -0.00000
     15      10.1150     -0.00000
     16      11.1306     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6395      2.00000
      2      -2.8196      2.00000
      3      -1.5814      2.00000
      4       0.2428      2.00000
      5       2.7149      2.00000
      6       3.0798      2.00000
      7       4.6053      2.00000
      8       5.3781      2.00000
      9       5.8248      2.00000
     10       6.6894      2.07046
     11       7.4696     -0.00084
     12       8.2707     -0.00000
     13       9.1280     -0.00000
     14      10.0639     -0.00000
     15      10.7622     -0.00000
     16      11.4043     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3256      2.00000
      2      -2.5026      2.00000
      3      -1.8875      2.00000
      4      -0.0499      2.00000
      5       2.4176      2.00000
      6       3.0011      2.00000
      7       3.9134      2.00000
      8       5.1081      2.00000
      9       5.2015      2.00000
     10       6.7520      2.01330
     11       7.3034     -0.02291
     12       9.0176     -0.00000
     13       9.3944     -0.00000
     14      10.2781     -0.00000
     15      11.1673     -0.00000
     16      11.7072     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8219      2.00000
      2      -2.4677      2.00000
      3      -1.9931      2.00000
      4      -0.6248      2.00000
      5       2.4035      2.00000
      6       3.4237      2.00000
      7       3.8981      2.00000
      8       3.9324      2.00000
      9       4.6775      2.00000
     10       5.5017      2.00000
     11       8.6398     -0.00000
     12       9.7788     -0.00000
     13      10.1443     -0.00000
     14      10.3771     -0.00000
     15      10.8576     -0.00000
     16      11.3627     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1709      2.00000
      2      -3.1709      2.00000
      3      -1.3340      2.00000
      4      -1.3340      2.00000
      5       2.9409      2.00000
      6       2.9409      2.00000
      7       3.9928      2.00000
      8       3.9928      2.00000
      9       4.5713      2.00000
     10       4.5713      2.00000
     11       9.7884     -0.00000
     12       9.7884     -0.00000
     13      10.1809     -0.00000
     14      10.1809     -0.00000
     15      11.1198     -0.00000
     16      11.1198     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.2080      2.00000
      2      -2.4817      2.00000
      3      -2.3747      2.00000
      4      -0.6889      2.00000
      5       3.1119      2.00000
      6       4.6493      2.00000
      7       4.7564      2.00000
      8       5.2956      2.00000
      9       6.2855      2.00006
     10       6.9442      0.85349
     11       7.0596      0.10688
     12       7.2358     -0.05123
     13       8.4333     -0.00000
     14       8.9090     -0.00000
     15       9.6343     -0.00000
     16      10.7812     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1107      2.00000
      2      -2.4532      2.00000
      3      -2.2772      2.00000
      4      -0.6551      2.00000
      5       3.1908      2.00000
      6       3.4568      2.00000
      7       4.6970      2.00000
      8       5.0984      2.00000
      9       5.3747      2.00000
     10       6.7716      1.96721
     11       6.9689      0.65220
     12       8.4898     -0.00000
     13       8.9348     -0.00000
     14       9.6383     -0.00000
     15      10.5001     -0.00000
     16      10.7027     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8291      2.00000
      2      -2.4263      2.00000
      3      -1.9921      2.00000
      4      -0.6109      2.00000
      5       2.3484      2.00000
      6       3.4146      2.00000
      7       3.8936      2.00000
      8       3.9358      2.00000
      9       4.7112      2.00000
     10       5.5021      2.00000
     11       8.5767     -0.00000
     12       9.7749     -0.00000
     13      10.0115     -0.00000
     14      10.3611     -0.00000
     15      10.8075     -0.00000
     16      11.2907     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.4016      2.00000
      2      -2.5525      2.00000
      3      -1.5582      2.00000
      4      -0.7160      2.00000
      5       1.8247      2.00000
      6       2.7200      2.00000
      7       3.3454      2.00000
      8       3.7776      2.00000
      9       4.3423      2.00000
     10       4.5714      2.00000
     11       9.6501     -0.00000
     12       9.9202     -0.00000
     13      10.2420     -0.00000
     14      10.9713     -0.00000
     15      11.1683     -0.00000
     16      11.9427     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9201      2.00000
      2      -2.9201      2.00000
      3      -1.0733      2.00000
      4      -1.0733      2.00000
      5       1.9844      2.00000
      6       1.9844      2.00000
      7       3.4934      2.00000
      8       3.4934      2.00000
      9       4.2616      2.00000
     10       4.2616      2.00000
     11       9.7141     -0.00000
     12       9.7141     -0.00000
     13      10.8995     -0.00000
     14      10.8995     -0.00000
     15      11.5866     -0.00000
     16      11.5866     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.6279      2.00000
      2      -3.2241      2.00000
      3      -1.8293      2.00000
      4      -1.3928      2.00000
      5       3.6797      2.00000
      6       4.0050      2.00000
      7       5.4784      2.00000
      8       5.9854      2.00000
      9       6.0786      2.00000
     10       6.2334      2.00001
     11       6.9812      0.55835
     12       7.5349     -0.00015
     13       7.8762     -0.00000
     14       8.0140     -0.00000
     15       9.9917     -0.00000
     16      10.3770     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5449      2.00000
      2      -3.1562      2.00000
      3      -1.7433      2.00000
      4      -1.3218      2.00000
      5       3.7105      2.00000
      6       4.0209      2.00000
      7       4.1289      2.00000
      8       4.4759      2.00000
      9       5.7061      2.00000
     10       6.0895      2.00000
     11       7.6798     -0.00000
     12       7.9558     -0.00000
     13       9.3207     -0.00000
     14       9.5935     -0.00000
     15      10.0612     -0.00000
     16      10.4131     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3159      2.00000
      2      -2.9818      2.00000
      3      -1.5055      2.00000
      4      -1.1392      2.00000
      5       2.7412      2.00000
      6       3.0449      2.00000
      7       3.9048      2.00000
      8       4.1529      2.00000
      9       4.4222      2.00000
     10       4.7084      2.00000
     11       9.6080     -0.00000
     12       9.7629     -0.00000
     13      10.0144     -0.00000
     14      10.2474     -0.00000
     15      10.9513     -0.00000
     16      11.2001     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0152      2.00000
      2      -2.8047      2.00000
      3      -1.1904      2.00000
      4      -0.9554      2.00000
      5       1.8670      2.00000
      6       2.0614      2.00000
      7       3.4070      2.00000
      8       3.6172      2.00000
      9       4.2034      2.00000
     10       4.3309      2.00000
     11       9.5950     -0.00000
     12       9.7475     -0.00000
     13      10.7930     -0.00000
     14      10.9433     -0.00000
     15      11.5048     -0.00000
     16      11.6175     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7957      2.00000
      2      -2.7957      2.00000
      3      -0.9540      2.00000
      4      -0.9540      2.00000
      5       1.6216      2.00000
      6       1.6216      2.00000
      7       3.1575      2.00000
      8       3.1575      2.00000
      9       4.3283      2.00000
     10       4.3283      2.00000
     11       9.4511     -0.00000
     12       9.4511     -0.00000
     13      10.9122     -0.00000
     14      10.9122     -0.00000
     15      12.3507     -0.00000
     16      12.3507     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1904      2.00000
      2      -2.5166      2.00000
      3      -2.4066      2.00000
      4      -0.6258      2.00000
      5       3.1870      2.00000
      6       4.5541      2.00000
      7       4.7762      2.00000
      8       5.2945      2.00000
      9       6.2463      2.00002
     10       6.9154      1.09616
     11       7.0151      0.32775
     12       7.2079     -0.06315
     13       8.4957     -0.00000
     14       8.9659     -0.00000
     15       9.5104     -0.00000
     16      10.9663     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0935      2.00000
      2      -2.4819      2.00000
      3      -2.3129      2.00000
      4      -0.5961      2.00000
      5       3.2660      2.00000
      6       3.4712      2.00000
      7       4.5723      2.00000
      8       5.0915      2.00000
      9       5.3455      2.00000
     10       6.7990      1.87340
     11       7.0294      0.24555
     12       8.4299     -0.00000
     13       8.9160     -0.00000
     14       9.4903     -0.00000
     15      10.5770     -0.00000
     16      10.8465     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8133      2.00000
      2      -2.4447      2.00000
      3      -2.0289      2.00000
      4      -0.5671      2.00000
      5       2.3578      2.00000
      6       3.4619      2.00000
      7       3.8788      2.00000
      8       3.9137      2.00000
      9       4.6574      2.00000
     10       5.5575      2.00000
     11       8.6051     -0.00000
     12       9.6334     -0.00000
     13      10.0512     -0.00000
     14      10.3229     -0.00000
     15      10.7718     -0.00000
     16      11.3754     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3889      2.00000
      2      -2.5583      2.00000
      3      -1.5891      2.00000
      4      -0.7014      2.00000
      5       1.8190      2.00000
      6       2.6917      2.00000
      7       3.3585      2.00000
      8       3.8636      2.00000
      9       4.3725      2.00000
     10       4.5368      2.00000
     11       9.6164     -0.00000
     12       9.8472     -0.00000
     13      10.2716     -0.00000
     14      10.8251     -0.00000
     15      11.2331     -0.00000
     16      11.9308     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.9142      2.00000
      2      -2.9142      2.00000
      3      -1.0881      2.00000
      4      -1.0881      2.00000
      5       1.9648      2.00000
      6       1.9648      2.00000
      7       3.5554      2.00000
      8       3.5554      2.00000
      9       4.2600      2.00000
     10       4.2600      2.00000
     11       9.6517     -0.00000
     12       9.6517     -0.00000
     13      10.8306     -0.00000
     14      10.8306     -0.00000
     15      11.6430     -0.00000
     16      11.6430     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7335      2.00000
      2      -2.9560      2.00000
      3      -1.5289      2.00000
      4       0.3823      2.00000
      5       2.6684      2.00000
      6       4.1035      2.00000
      7       4.4921      2.00000
      8       5.3243      2.00000
      9       5.5751      2.00000
     10       6.2990      2.00008
     11       8.2316     -0.00000
     12       8.3880     -0.00000
     13       8.9259     -0.00000
     14       9.8148     -0.00000
     15      10.2261     -0.00000
     16      11.1527     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6274      2.00000
      2      -2.8484      2.00000
      3      -1.6035      2.00000
      4       0.3006      2.00000
      5       2.7655      2.00000
      6       3.0850      2.00000
      7       4.5769      2.00000
      8       5.3207      2.00000
      9       5.8295      2.00000
     10       6.6532      2.06576
     11       7.4258     -0.00237
     12       8.3466     -0.00000
     13       9.0366     -0.00000
     14      10.0239     -0.00000
     15      10.8292     -0.00000
     16      11.4634     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3142      2.00000
      2      -2.5299      2.00000
      3      -1.8987      2.00000
      4      -0.0209      2.00000
      5       2.4088      2.00000
      6       3.0476      2.00000
      7       3.9357      2.00000
      8       5.0911      2.00000
      9       5.1336      2.00000
     10       6.8332      1.70425
     11       7.3346     -0.01406
     12       8.9364     -0.00000
     13       9.3001     -0.00000
     14      10.2622     -0.00000
     15      11.1692     -0.00000
     16      11.7705     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.8120      2.00000
      2      -2.4675      2.00000
      3      -2.0170      2.00000
      4      -0.6251      2.00000
      5       2.3791      2.00000
      6       3.4584      2.00000
      7       3.9099      2.00000
      8       3.9707      2.00000
      9       4.6520      2.00000
     10       5.5698      2.00000
     11       8.6827     -0.00000
     12       9.6816     -0.00000
     13      10.0852     -0.00000
     14      10.2763     -0.00000
     15      10.8993     -0.00000
     16      11.3105     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1641      2.00000
      2      -3.1641      2.00000
      3      -1.3506      2.00000
      4      -1.3506      2.00000
      5       2.9076      2.00000
      6       2.9076      2.00000
      7       4.0585      2.00000
      8       4.0585      2.00000
      9       4.5994      2.00000
     10       4.5994      2.00000
     11       9.8014     -0.00000
     12       9.8014     -0.00000
     13      10.1410     -0.00000
     14      10.1410     -0.00000
     15      10.9986     -0.00000
     16      10.9986     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0697      2.00000
      2      -3.2834      2.00000
      3      -0.6493      2.00000
      4       1.2952      2.00000
      5       2.3490      2.00000
      6       3.6882      2.00000
      7       3.9556      2.00000
      8       5.1611      2.00000
      9       5.3219      2.00000
     10       6.2087      2.00000
     11       8.6090     -0.00000
     12       9.4740     -0.00000
     13       9.5994     -0.00000
     14      10.0338     -0.00000
     15      11.1124     -0.00000
     16      11.1148     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9595      2.00000
      2      -3.1723      2.00000
      3      -0.9180      2.00000
      4       0.9996      2.00000
      5       2.4484      2.00000
      6       3.1906      2.00000
      7       4.6690      2.00000
      8       4.8050      2.00000
      9       5.7601      2.00000
     10       6.4854      2.00775
     11       8.1176     -0.00000
     12       8.7248     -0.00000
     13       9.8291     -0.00000
     14      10.1326     -0.00000
     15      10.6721     -0.00000
     16      11.1531     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6317      2.00000
      2      -2.8413      2.00000
      3      -1.6256      2.00000
      4       0.2432      2.00000
      5       2.7510      2.00000
      6       3.1122      2.00000
      7       4.6683      2.00000
      8       5.3317      2.00000
      9       5.8547      2.00000
     10       6.6840      2.07088
     11       7.4472     -0.00145
     12       8.3895     -0.00000
     13       9.0635     -0.00000
     14      10.1471     -0.00000
     15      10.7974     -0.00000
     16      11.3825     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0960      2.00000
      2      -2.5155      2.00000
      3      -2.2990      2.00000
      4      -0.6838      2.00000
      5       3.2412      2.00000
      6       3.5103      2.00000
      7       4.6262      2.00000
      8       5.1848      2.00000
      9       5.3509      2.00000
     10       6.8954      1.26194
     11       7.0720      0.06283
     12       8.5338     -0.00000
     13       9.0388     -0.00000
     14       9.5778     -0.00000
     15      10.5298     -0.00000
     16      10.7791     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3745      2.00000
      2      -3.3745      2.00000
      3      -1.5651      2.00000
      4      -1.5651      2.00000
      5       3.8543      2.00000
      6       3.8543      2.00000
      7       4.3360      2.00000
      8       4.3360      2.00000
      9       5.9821      2.00000
     10       5.9821      2.00000
     11       7.9588     -0.00000
     12       7.9588     -0.00000
     13       9.5439     -0.00000
     14       9.5439     -0.00000
     15      10.1706     -0.00000
     16      10.1706     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7721      2.00000
      2      -4.1226      2.00000
      3       0.1816      2.00000
      4       0.8746      2.00000
      5       3.9169      2.00000
      6       3.9207      2.00000
      7       4.0355      2.00000
      8       4.4722      2.00000
      9       4.5523      2.00000
     10       6.1307      2.00000
     11       8.2422     -0.00000
     12       9.6028     -0.00000
     13      10.2358     -0.00000
     14      10.4379     -0.00000
     15      10.7633     -0.00000
     16      10.7952     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6606      2.00000
      2      -4.0110      2.00000
      3      -0.2335      2.00000
      4       0.4483      2.00000
      5       4.0179      2.00000
      6       4.1580      2.00000
      7       4.2313      2.00000
      8       4.6957      2.00000
      9       4.8023      2.00000
     10       6.2362      2.00001
     11       7.9865     -0.00000
     12       9.7768     -0.00000
     13      10.0797     -0.00000
     14      10.1666     -0.00000
     15      10.3735     -0.00000
     16      10.4087     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3283      2.00000
      2      -3.6781      2.00000
      3      -1.1391      2.00000
      4      -0.4717      2.00000
      5       4.3299      2.00000
      6       4.5623      2.00000
      7       4.8413      2.00000
      8       5.1559      2.00000
      9       5.4605      2.00000
     10       6.5408      2.01990
     11       7.3527     -0.01030
     12       8.6520     -0.00000
     13       8.9437     -0.00000
     14       9.2313     -0.00000
     15       9.4914     -0.00000
     16       9.5940     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7827      2.00000
      2      -3.1312      2.00000
      3      -2.1338      2.00000
      4      -1.4751      2.00000
      5       4.8313      2.00000
      6       5.1928      2.00000
      7       5.5679      2.00000
      8       5.8772      2.00000
      9       6.0523      2.00000
     10       6.7420      2.03069
     11       6.9679      0.66045
     12       7.3831     -0.00581
     13       7.8312     -0.00000
     14       7.9948     -0.00000
     15       8.4283     -0.00000
     16       8.6739     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0399      2.00000
      2      -3.0399      2.00000
      3      -2.3858      2.00000
      4      -2.3858      2.00000
      5       5.4292      2.00000
      6       5.4292      2.00000
      7       6.1903      2.00000
      8       6.1903      2.00000
      9       6.4695      2.00570
     10       6.4695      2.00570
     11       6.8619      1.51852
     12       6.8619      1.51852
     13       7.4285     -0.00223
     14       7.4285     -0.00223
     15       7.9147     -0.00000
     16       7.9147     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6658      2.00000
      2      -4.0024      2.00000
      3      -0.1948      2.00000
      4       0.4428      2.00000
      5       4.0057      2.00000
      6       4.0535      2.00000
      7       4.2714      2.00000
      8       4.6199      2.00000
      9       4.8454      2.00000
     10       6.2623      2.00003
     11       8.0579     -0.00000
     12       9.8424     -0.00000
     13      10.0243     -0.00000
     14      10.1275     -0.00000
     15      10.3233     -0.00000
     16      10.4959     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5554      2.00000
      2      -3.8919      2.00000
      3      -0.4741      2.00000
      4       0.1723      2.00000
      5       3.5550      2.00000
      6       4.0689      2.00000
      7       4.1268      2.00000
      8       5.1235      2.00000
      9       5.7279      2.00000
     10       6.3637      2.00050
     11       7.8710     -0.00000
     12       8.5979     -0.00000
     13       9.0907     -0.00000
     14       9.9205     -0.00000
     15      10.4826     -0.00000
     16      11.0192     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2269      2.00000
      2      -3.5633      2.00000
      3      -1.1996      2.00000
      4      -0.5410      2.00000
      5       3.5127      2.00000
      6       4.0079      2.00000
      7       4.4249      2.00000
      8       6.1041      2.00000
      9       6.5874      2.03733
     10       6.6595      2.06764
     11       7.2148     -0.06046
     12       7.4696     -0.00084
     13       7.7046     -0.00000
     14       9.4095     -0.00000
     15      10.4574     -0.00000
     16      11.1090     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6898      2.00000
      2      -3.0260      2.00000
      3      -2.1007      2.00000
      4      -1.4375      2.00000
      5       3.9398      2.00000
      6       4.4209      2.00000
      7       4.8952      2.00000
      8       5.7810      2.00000
      9       6.2650      2.00003
     10       6.4202      2.00200
     11       7.1605     -0.06986
     12       7.3159     -0.01899
     13       8.0176     -0.00000
     14       8.7207     -0.00000
     15       9.4104     -0.00000
     16      10.1195     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9656      2.00000
      2      -2.9656      2.00000
      3      -2.3014      2.00000
      4      -2.3014      2.00000
      5       4.6969      2.00000
      6       4.6969      2.00000
      7       5.1297      2.00000
      8       5.1297      2.00000
      9       5.7498      2.00000
     10       5.7498      2.00000
     11       7.7753     -0.00000
     12       7.7753     -0.00000
     13       8.4047     -0.00000
     14       8.4047     -0.00000
     15       9.0498     -0.00000
     16       9.0498     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3382      2.00000
      2      -3.6610      2.00000
      3      -1.0706      2.00000
      4      -0.4622      2.00000
      5       4.2997      2.00000
      6       4.4605      2.00000
      7       4.8286      2.00000
      8       5.0436      2.00000
      9       5.4429      2.00000
     10       6.5900      2.03851
     11       7.4781     -0.00068
     12       8.6644     -0.00000
     13       8.9072     -0.00000
     14       9.1524     -0.00000
     15       9.4207     -0.00000
     16       9.4679     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2318      2.00000
      2      -3.5546      2.00000
      3      -1.1507      2.00000
      4      -0.5332      2.00000
      5       3.4383      2.00000
      6       4.0148      2.00000
      7       4.3994      2.00000
      8       6.0745      2.00000
      9       6.5988      2.04244
     10       6.6372      2.05977
     11       7.1820     -0.07016
     12       7.5301     -0.00017
     13       7.6697     -0.00000
     14       9.3886     -0.00000
     15      10.4554     -0.00000
     16      10.9167     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.9171      2.00000
      2      -3.2403      2.00000
      3      -1.4624      2.00000
      4      -0.8213      2.00000
      5       2.7797      2.00000
      6       3.3212      2.00000
      7       4.6590      2.00000
      8       5.5653      2.00000
      9       6.0999      2.00000
     10       6.8448      1.63375
     11       7.0575      0.11498
     12       7.6446     -0.00000
     13       8.4583     -0.00000
     14       9.2099     -0.00000
     15      11.5235     -0.00000
     16      11.7707     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.4119      2.00000
      2      -2.7361      2.00000
      3      -2.0496      2.00000
      4      -1.3871      2.00000
      5       2.7810      2.00000
      6       3.2990      2.00000
      7       4.2725      2.00000
      8       4.7232      2.00000
      9       5.3148      2.00000
     10       6.4067      2.00146
     11       7.4826     -0.00061
     12       8.4506     -0.00000
     13       9.2171     -0.00000
     14       9.7963     -0.00000
     15      11.2087     -0.00000
     16      11.7625     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7581      2.00000
      2      -2.7581      2.00000
      3      -2.0854      2.00000
      4      -2.0854      2.00000
      5       3.3354      2.00000
      6       3.3354      2.00000
      7       3.8422      2.00000
      8       3.8422      2.00000
      9       5.8113      2.00000
     10       5.8113      2.00000
     11       8.0231     -0.00000
     12       8.0231     -0.00000
     13      10.2433     -0.00000
     14      10.2433     -0.00000
     15      10.9232     -0.00000
     16      10.9232     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.8026      2.00000
      2      -3.1129      2.00000
      3      -2.0509      2.00000
      4      -1.4478      2.00000
      5       4.7808      2.00000
      6       5.1255      2.00000
      7       5.5082      2.00000
      8       5.7251      2.00000
      9       6.0478      2.00000
     10       6.8626      1.51389
     11       7.0026      0.40674
     12       7.3382     -0.01324
     13       7.8117     -0.00000
     14       7.8422     -0.00000
     15       8.3179     -0.00000
     16       8.6493     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7049      2.00000
      2      -3.0155      2.00000
      3      -2.0241      2.00000
      4      -1.4161      2.00000
      5       3.8199      2.00000
      6       4.4330      2.00000
      7       4.8515      2.00000
      8       5.7560      2.00000
      9       6.2921      2.00007
     10       6.4628      2.00498
     11       7.1065     -0.02223
     12       7.3337     -0.01428
     13       7.8719     -0.00000
     14       8.7009     -0.00000
     15       9.4103     -0.00000
     16       9.9107     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.4220      2.00000
      2      -2.7337      2.00000
      3      -1.9999      2.00000
      4      -1.3758      2.00000
      5       2.7113      2.00000
      6       3.3031      2.00000
      7       4.2590      2.00000
      8       4.7209      2.00000
      9       5.2954      2.00000
     10       6.4735      2.00617
     11       7.5005     -0.00038
     12       8.4050     -0.00000
     13       9.1529     -0.00000
     14       9.7378     -0.00000
     15      11.1974     -0.00000
     16      11.5356     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9918      2.00000
      2      -2.3073      2.00000
      3      -2.1309      2.00000
      4      -1.4805      2.00000
      5       2.1870      2.00000
      6       2.7440      2.00000
      7       3.1122      2.00000
      8       3.6345      2.00000
      9       5.5801      2.00000
     10       6.3200      2.00015
     11       7.8467     -0.00000
     12       8.4442     -0.00000
     13      10.6962     -0.00000
     14      11.3353     -0.00000
     15      11.4098     -0.00000
     16      12.2043     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.5055      2.00000
      2      -2.5055      2.00000
      3      -1.8314      2.00000
      4      -1.8314      2.00000
      5       2.3604      2.00000
      6       2.3604      2.00000
      7       2.8949      2.00000
      8       2.8949      2.00000
      9       5.9880      2.00000
     10       5.9880      2.00000
     11       8.2058     -0.00000
     12       8.2058     -0.00000
     13      11.5176     -0.00000
     14      11.5176     -0.00000
     15      11.9152     -0.00000
     16      11.9152     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.2153      2.00000
      2      -2.8105      2.00000
      3      -2.5646      2.00000
      4      -2.1444      2.00000
      5       5.3094      2.00000
      6       5.6406      2.00000
      7       5.8544      2.00000
      8       6.3376      2.00025
      9       6.4450      2.00344
     10       6.4652      2.00522
     11       6.5667      2.02882
     12       6.9498      0.80709
     13       7.1567     -0.06899
     14       7.2832     -0.03026
     15       7.8398     -0.00000
     16       8.1739     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1319      2.00000
      2      -2.7416      2.00000
      3      -2.4810      2.00000
      4      -2.0755      2.00000
      5       4.4349      2.00000
      6       4.7861      2.00000
      7       4.9909      2.00000
      8       5.2649      2.00000
      9       5.6666      2.00000
     10       5.8928      2.00000
     11       7.5967     -0.00002
     12       7.8300     -0.00000
     13       8.2766     -0.00000
     14       8.5032     -0.00000
     15       8.7631     -0.00000
     16       9.0427     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9018      2.00000
      2      -2.5650      2.00000
      3      -2.2498      2.00000
      4      -1.8988      2.00000
      5       3.1185      2.00000
      6       3.4235      2.00000
      7       3.6995      2.00000
      8       4.0134      2.00000
      9       5.7061      2.00000
     10       5.9757      2.00000
     11       7.8594     -0.00000
     12       8.1512     -0.00000
     13      10.0816     -0.00000
     14      10.3108     -0.00000
     15      10.6439     -0.00000
     16      10.8799     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5991      2.00000
      2      -2.3861      2.00000
      3      -1.9433      2.00000
      4      -1.7201      2.00000
      5       2.2331      2.00000
      6       2.4293      2.00000
      7       2.8073      2.00000
      8       3.0121      2.00000
      9       5.9252      2.00000
     10       6.0899      2.00000
     11       8.0990     -0.00000
     12       8.2786     -0.00000
     13      11.3538     -0.00000
     14      11.5240     -0.00000
     15      11.8449     -0.00000
     16      11.9723     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3776      2.00000
      2      -2.3776      2.00000
      3      -1.7153      2.00000
      4      -1.7153      2.00000
      5       1.9818      2.00000
      6       1.9818      2.00000
      7       2.5543      2.00000
      8       2.5543      2.00000
      9       6.0860      2.00000
     10       6.0860      2.00000
     11       8.2677     -0.00000
     12       8.2677     -0.00000
     13      11.1830     -0.00000
     14      11.1830     -0.00000
     15      12.6471      0.00000
     16      12.6471      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7690      2.00000
      2      -3.1586      2.00000
      3      -2.0991      2.00000
      4      -1.3813      2.00000
      5       4.8874      2.00000
      6       5.1625      2.00000
      7       5.5528      2.00000
      8       5.6784      2.00000
      9       5.9457      2.00000
     10       6.7333      2.04287
     11       6.9157      1.09367
     12       7.2806     -0.03131
     13       7.7058     -0.00000
     14       7.9171     -0.00000
     15       8.4100     -0.00000
     16       8.8491     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6720      2.00000
      2      -3.0602      2.00000
      3      -2.0690      2.00000
      4      -1.3540      2.00000
      5       3.8534      2.00000
      6       4.3809      2.00000
      7       4.9548      2.00000
      8       5.7279      2.00000
      9       6.2962      2.00008
     10       6.3912      2.00101
     11       7.1139     -0.03409
     12       7.1993     -0.06611
     13       7.8425     -0.00000
     14       8.8747     -0.00000
     15       9.3335     -0.00000
     16      10.0065     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3917      2.00000
      2      -2.7749      2.00000
      3      -2.0330      2.00000
      4      -1.3299      2.00000
      5       2.7268      2.00000
      6       3.2798      2.00000
      7       4.2004      2.00000
      8       4.8204      2.00000
      9       5.3786      2.00000
     10       6.3680      2.00056
     11       7.3775     -0.00648
     12       8.4789     -0.00000
     13       9.2788     -0.00000
     14       9.6411     -0.00000
     15      11.1346     -0.00000
     16      11.6674     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9675      2.00000
      2      -2.3402      2.00000
      3      -2.1422      2.00000
      4      -1.4652      2.00000
      5       2.1757      2.00000
      6       2.7579      2.00000
      7       3.0617      2.00000
      8       3.7066      2.00000
      9       5.6543      2.00000
     10       6.2807      2.00005
     11       7.7501     -0.00000
     12       8.4836     -0.00000
     13      10.7856     -0.00000
     14      11.2152     -0.00000
     15      11.3533     -0.00000
     16      12.0750     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4941      2.00000
      2      -2.4941      2.00000
      3      -1.8470      2.00000
      4      -1.8470      2.00000
      5       2.3238      2.00000
      6       2.3238      2.00000
      7       2.9450      2.00000
      8       2.9450      2.00000
      9       6.0172      2.00000
     10       6.0172      2.00000
     11       8.1645     -0.00000
     12       8.1645     -0.00000
     13      11.3783     -0.00000
     14      11.3783     -0.00000
     15      12.0112     -0.00000
     16      12.0112     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3149      2.00000
      2      -3.6925      2.00000
      3      -1.1213      2.00000
      4      -0.3922      2.00000
      5       4.3725      2.00000
      6       4.4854      2.00000
      7       4.8698      2.00000
      8       5.0124      2.00000
      9       5.3885      2.00000
     10       6.4921      2.00878
     11       7.3322     -0.01463
     12       8.5956     -0.00000
     13       8.8254     -0.00000
     14       9.2415     -0.00000
     15       9.5379     -0.00000
     16       9.6498     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2087      2.00000
      2      -3.5856      2.00000
      3      -1.1938      2.00000
      4      -0.4738      2.00000
      5       3.4492      2.00000
      6       3.9952      2.00000
      7       4.4790      2.00000
      8       6.1398      2.00000
      9       6.5205      2.01442
     10       6.5452      2.02127
     11       7.0900      0.01207
     12       7.3911     -0.00496
     13       7.7882     -0.00000
     14       9.5522     -0.00000
     15      10.3867     -0.00000
     16      11.0229     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8954      2.00000
      2      -3.2696      2.00000
      3      -1.4842      2.00000
      4      -0.7912      2.00000
      5       2.7604      2.00000
      6       3.3467      2.00000
      7       4.7199      2.00000
      8       5.5243      2.00000
      9       6.1785      2.00000
     10       6.7759      1.95494
     11       6.9758      0.59850
     12       7.6721     -0.00000
     13       8.3944     -0.00000
     14       9.2944     -0.00000
     15      11.5268     -0.00000
     16      11.7748     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3929      2.00000
      2      -2.7617      2.00000
      3      -2.0495      2.00000
      4      -1.3874      2.00000
      5       2.7341      2.00000
      6       3.3632      2.00000
      7       4.2003      2.00000
      8       4.8304      2.00000
      9       5.3658      2.00000
     10       6.3956      2.00112
     11       7.4050     -0.00372
     12       8.4518     -0.00000
     13       9.3151     -0.00000
     14       9.6715     -0.00000
     15      11.2938     -0.00000
     16      11.5875     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7451      2.00000
      2      -2.7451      2.00000
      3      -2.1030      2.00000
      4      -2.1030      2.00000
      5       3.2723      2.00000
      6       3.2723      2.00000
      7       3.9297      2.00000
      8       3.9297      2.00000
      9       5.8442      2.00000
     10       5.8442      2.00000
     11       7.9726     -0.00000
     12       7.9726     -0.00000
     13      10.3480     -0.00000
     14      10.3480     -0.00000
     15      10.7791     -0.00000
     16      10.7791     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6540      2.00000
      2      -4.0183      2.00000
      3      -0.2324      2.00000
      4       0.4956      2.00000
      5       4.0389      2.00000
      6       4.0660      2.00000
      7       4.2984      2.00000
      8       4.6044      2.00000
      9       4.8142      2.00000
     10       6.2105      2.00001
     11       7.9618     -0.00000
     12       9.8336     -0.00000
     13       9.9580     -0.00000
     14      10.2183     -0.00000
     15      10.3832     -0.00000
     16      10.5027     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5437      2.00000
      2      -3.9077      2.00000
      3      -0.5003      2.00000
      4       0.2087      2.00000
      5       3.5361      2.00000
      6       4.0962      2.00000
      7       4.1600      2.00000
      8       5.1806      2.00000
      9       5.6607      2.00000
     10       6.3114      2.00012
     11       7.7943     -0.00000
     12       8.5135     -0.00000
     13       9.2084     -0.00000
     14      10.0013     -0.00000
     15      10.5207     -0.00000
     16      11.0088     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.2157      2.00000
      2      -3.5784      2.00000
      3      -1.2074      2.00000
      4      -0.5304      2.00000
      5       3.4604      2.00000
      6       4.0850      2.00000
      7       4.4506      2.00000
      8       6.2003      2.00000
      9       6.5359      2.01848
     10       6.5752      2.03219
     11       7.1210     -0.04372
     12       7.3999     -0.00413
     13       7.8376     -0.00000
     14       9.4400     -0.00000
     15      10.5470     -0.00000
     16      10.9960     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6797      2.00000
      2      -3.0396      2.00000
      3      -2.0978      2.00000
      4      -1.4415      2.00000
      5       3.8688      2.00000
      6       4.5259      2.00000
      7       4.9067      2.00000
      8       5.7359      2.00000
      9       6.3564      2.00042
     10       6.4068      2.00146
     11       7.1827     -0.07007
     12       7.3119     -0.02021
     13       7.9343     -0.00000
     14       8.7120     -0.00000
     15       9.5173     -0.00000
     16       9.9800     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9577      2.00000
      2      -2.9577      2.00000
      3      -2.3120      2.00000
      4      -2.3120      2.00000
      5       4.6170      2.00000
      6       4.6170      2.00000
      7       5.2427      2.00000
      8       5.2427      2.00000
      9       5.7640      2.00000
     10       5.7640      2.00000
     11       7.7519     -0.00000
     12       7.7519     -0.00000
     13       8.5014     -0.00000
     14       8.5014     -0.00000
     15       8.9143     -0.00000
     16       8.9143     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.670 -67.136   0.010  -0.001  -0.000   0.016  -0.002  -0.000
-67.136 116.040  -0.017   0.002   0.000  -0.027   0.003   0.000
  0.010  -0.017   9.168  -0.000  -0.000  14.599  -0.000  -0.000
 -0.001   0.002  -0.000   9.168  -0.000  -0.000  14.599  -0.000
 -0.000   0.000  -0.000  -0.000   9.168  -0.000  -0.000  14.600
  0.016  -0.027  14.599  -0.000  -0.000  23.259  -0.000  -0.000
 -0.002   0.003  -0.000  14.599  -0.000  -0.000  23.259  -0.000
 -0.000   0.000  -0.000  -0.000  14.600  -0.000  -0.000  23.259
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.037   0.008   0.000   0.007  -0.002   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.006   0.006   0.015  -0.002   0.000  -0.004   0.001   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.037   0.015   2.580  -0.001   0.000  -0.645   0.001   0.000   0.000  -0.004  -0.003   0.000  -0.002
  0.008  -0.002  -0.001   2.515   0.000   0.001  -0.622   0.000   0.000   0.026   0.003  -0.000  -0.003
  0.000  -0.000   0.000   0.000   2.587   0.000   0.000  -0.652   0.030   0.000   0.000  -0.009   0.000
  0.007  -0.004  -0.645   0.001   0.000   0.191  -0.000  -0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.001   0.001  -0.622   0.000  -0.000   0.183   0.000   0.000  -0.006  -0.001   0.000   0.001
  0.000   0.000   0.000   0.000  -0.652  -0.000   0.000   0.194  -0.008   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.030   0.000   0.000  -0.008   0.022   0.000   0.000  -0.002   0.000
 -0.000   0.000  -0.004   0.026  -0.000   0.001  -0.006   0.000   0.000   0.005   0.003  -0.000  -0.000
 -0.002   0.000  -0.003   0.003   0.000   0.001  -0.001   0.000   0.000   0.003   0.022   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.009   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.003  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0351: real time    0.0351
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.86446    -7.86446    -7.86446
  Ewald    -215.84792  -218.07197  -221.40064     0.00000     0.68779    -0.00000
  Hartree     7.46339     6.91361     6.77449    -0.00000     0.16809    -0.00000
  E(xc)     -79.88607   -79.88677   -79.87361     0.00000     0.01514     0.00000
  Local     -99.35603   -96.69392   -94.34643    -0.00000    -0.80631    -0.00000
  n-local   330.06014   329.95871   329.83615    -0.22676    -0.07527    -1.47275
  augment   -68.37362   -68.39786   -68.47263     0.00000     0.03787     0.00000
  Kinetic   133.56025   133.82423   134.57024     0.89647    -0.22045     0.03258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24433    -0.21843    -0.77690     0.00000    -0.19314     0.00000
  in kB      -3.22839    -2.88622   -10.26544     0.00000    -2.55200     0.00000
  external pressure =       -5.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      121.25
      direct lattice vectors                 reciprocal lattice vectors
     4.426424594  0.000000000  0.000000000     0.225915969  0.000000000  0.000000000
     0.000000000  4.367648983 -0.411318876     0.000000000  0.226630409 -0.024695982
     0.000000000  0.676502245  6.208134501     0.000000000  0.015015359  0.159442756

  length of vectors
     4.426424594  4.386973998  6.244885049     0.225915969  0.227972002  0.160148224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E-13 0.282E+01 0.678E+00   -.329E-14 -.424E+01 -.474E+00   0.000E+00 0.143E+01 -.271E+00   0.229E-14 -.199E-05 0.159E-05
   -.210E-13 -.141E+01 0.186E+01   0.101E-14 0.170E+01 -.225E+01   0.000E+00 -.161E+00 0.394E+00   -.245E-14 0.679E-06 0.620E-05
   -.333E-13 0.141E+01 -.186E+01   -.654E-15 -.170E+01 0.225E+01   0.000E+00 0.161E+00 -.394E+00   0.256E-14 -.679E-06 -.620E-05
   -.188E-13 -.282E+01 -.678E+00   0.304E-14 0.424E+01 0.474E+00   0.000E+00 -.143E+01 0.271E+00   -.231E-14 0.199E-05 -.159E-05
 -----------------------------------------------------------------------------------------------
   -.105E-12 0.168E-05 0.158E-04   0.106E-15 -.888E-15 0.444E-15   0.000E+00 0.222E-15 0.555E-16   0.914E-16 0.291E-11 0.102E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31982      3.67460      4.41161         0.000000     -0.000229     -0.066195
      1.10661      1.40505      4.53751         0.000000      0.132495      0.008501
      3.31982      3.63910      1.25930         0.000000     -0.132495     -0.008501
      1.10661      1.36955      1.38520         0.000000      0.000229      0.066195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.34325894 eV

  energy  without entropy=      -16.34536729  energy(sigma->0) =      -16.34396172
 
 d Force = 0.1000695E-02[ 0.996E-03, 0.101E-02]  d Energy = 0.2067794E-02-0.107E-02
 d Force = 0.1518931E-01[ 0.145E-01, 0.159E-01]  d Ewald  = 0.2497127E+00-0.235E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002068  1 .order   -0.002086   -0.002162   -0.002010
  (g-gl).g = 0.131E-01      g.g   = 0.132E-01  gl.gl    = 0.732E-02
 g(Force)  = 0.211E-02   g(Stress)= 0.111E-01 ortho     =-0.482E-04
 gamma     =   1.78694
 trial     =   0.16514
 opt step  =   0.66056  (harmonic =   2.34871) maximal distance =0.01028795
 next E    =   -16.356563   (d E  =  -0.01537)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.2933: real time    4.3708


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0060: real time    0.0079
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9014: real time    0.9039
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9195: real time    0.9239

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.5168310E-02  (-0.1360627E-01)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1866611 magnetization 

 Broyden mixing:
  rms(total) = 0.13142E-01    rms(broyden)= 0.13141E-01
  rms(prec ) = 0.22279E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.89055342
  Ewald energy   TEWEN  =      -656.07329537
  -Hartree energ DENC   =       -21.14831578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.60595419
  PAW double counting   =      1120.12471623     -904.48445248
  entropy T*S    EENTRO =         0.00293616
  eigenvalues    EBANDS =        36.92370811
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34842718 eV

  energy without entropy =      -16.35136334  energy(sigma->0) =      -16.34940590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0123: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9468: real time    0.9479
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9706: real time    0.9722

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.2746799E-03  (-0.5029566E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1853833 magnetization 

 Broyden mixing:
  rms(total) = 0.84348E-02    rms(broyden)= 0.84348E-02
  rms(prec ) = 0.14355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  1.4020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.89055342
  Ewald energy   TEWEN  =      -656.07329537
  -Hartree energ DENC   =       -21.09592284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.59911437
  PAW double counting   =      1121.52587383     -905.88630154
  entropy T*S    EENTRO =         0.00293573
  eigenvalues    EBANDS =        36.86489256
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34870186 eV

  energy without entropy =      -16.35163760  energy(sigma->0) =      -16.34968044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9751: real time    0.9764
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9887: real time    1.0001

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1073404E-03  (-0.2433949E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1870257 magnetization 

 Broyden mixing:
  rms(total) = 0.22742E-02    rms(broyden)= 0.22742E-02
  rms(prec ) = 0.38403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6134
  0.9815  2.2453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.89055342
  Ewald energy   TEWEN  =      -656.07329537
  -Hartree energ DENC   =       -21.03445920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.58891507
  PAW double counting   =      1125.45604549     -909.81686600
  entropy T*S    EENTRO =         0.00292779
  eigenvalues    EBANDS =        36.79373770
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34859452 eV

  energy without entropy =      -16.35152231  energy(sigma->0) =      -16.34957045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7904: real time    0.7921
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8042: real time    0.8147

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.9730454E-06  (-0.1985118E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874413 magnetization 

 Broyden mixing:
  rms(total) = 0.10377E-02    rms(broyden)= 0.10377E-02
  rms(prec ) = 0.12107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8606
  1.0053  2.6045  1.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.89055342
  Ewald energy   TEWEN  =      -656.07329537
  -Hartree energ DENC   =       -21.01784284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.58573115
  PAW double counting   =      1125.80001530     -910.16203357
  entropy T*S    EENTRO =         0.00292454
  eigenvalues    EBANDS =        36.77513941
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34859355 eV

  energy without entropy =      -16.35151809  energy(sigma->0) =      -16.34956840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6395: real time    0.6410
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6442: real time    0.6549

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.8026731E-06  (-0.2922117E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1874413 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.89055342
  Ewald energy   TEWEN  =      -656.07329537
  -Hartree energ DENC   =       -21.01825393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.58533263
  PAW double counting   =      1124.93181488     -909.29505901
  entropy T*S    EENTRO =         0.00292505
  eigenvalues    EBANDS =        36.77637651
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.34859435 eV

  energy without entropy =      -16.35151940  energy(sigma->0) =      -16.34956937


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9443       2 -85.9717       3 -85.9717       4 -85.9443
 
 
 
 E-fermi :   6.9651     XC(G=0):  -9.5722     alpha+bet :-11.8488


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3086      2.00000
      2      -2.9609      2.00000
      3      -0.3632      2.00000
      4       1.4806      2.00000
      5       2.2835      2.00000
      6       3.4632      2.00000
      7       3.6799      2.00000
      8       5.3316      2.00000
      9       5.3415      2.00000
     10       5.5059      2.00000
     11       9.2009     -0.00000
     12      10.1629     -0.00000
     13      10.2967     -0.00000
     14      10.3411     -0.00000
     15      11.3638     -0.00000
     16      11.6424     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1966      2.00000
      2      -2.8478      2.00000
      3      -0.7710      2.00000
      4       1.5398      2.00000
      5       1.8617      2.00000
      6       3.7491      2.00000
      7       3.7649      2.00000
      8       5.2698      2.00000
      9       5.5013      2.00000
     10       5.7743      2.00000
     11       9.3846     -0.00000
     12       9.6319     -0.00000
     13       9.8379     -0.00000
     14      10.2683     -0.00000
     15      11.2351     -0.00000
     16      11.4472     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8629      2.00000
      2      -2.5104      2.00000
      3      -1.6692      2.00000
      4       0.7845      2.00000
      5       1.9455      2.00000
      6       4.1355      2.00000
      7       4.3719      2.00000
      8       4.6763      2.00000
      9       5.9605      2.00000
     10       6.5896      2.02328
     11       8.1731     -0.00000
     12       8.4029     -0.00000
     13      10.1219     -0.00000
     14      10.5703     -0.00000
     15      10.6335     -0.00000
     16      10.9693     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3151      2.00000
      2      -2.6625      2.00000
      3      -1.9544      2.00000
      4      -0.2570      2.00000
      5       2.4498      2.00000
      6       3.9021      2.00000
      7       4.7902      2.00000
      8       5.1384      2.00000
      9       6.6630      2.05436
     10       6.8946      1.55696
     11       7.1596     -0.04413
     12       7.4822     -0.00157
     13       8.8504     -0.00000
     14       9.5302     -0.00000
     15      11.0403     -0.00000
     16      11.8921     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5700      2.00000
      2      -3.5700      2.00000
      3      -1.1935      2.00000
      4      -1.1935      2.00000
      5       3.1236      2.00000
      6       3.1236      2.00000
      7       5.6521      2.00000
      8       5.6521      2.00000
      9       6.1402      2.00000
     10       6.1402      2.00000
     11       7.6126     -0.00005
     12       7.6126     -0.00005
     13       8.5062     -0.00000
     14       8.5062     -0.00000
     15      11.5777     -0.00000
     16      11.5777     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1965      2.00000
      2      -2.8479      2.00000
      3      -0.7589      2.00000
      4       1.5455      2.00000
      5       1.8741      2.00000
      6       3.6017      2.00000
      7       3.8841      2.00000
      8       5.2791      2.00000
      9       5.4844      2.00000
     10       5.7586      2.00000
     11       9.4184     -0.00000
     12       9.5166     -0.00000
     13       9.9227     -0.00000
     14      10.2667     -0.00000
     15      11.2046     -0.00000
     16      11.3455     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0857      2.00000
      2      -2.7357      2.00000
      3      -1.0273      2.00000
      4       1.4370      2.00000
      5       1.7825      2.00000
      6       3.1242      2.00000
      7       4.7047      2.00000
      8       4.9649      2.00000
      9       5.1057      2.00000
     10       6.6897      2.06517
     11       8.0486     -0.00000
     12      10.0530     -0.00000
     13      10.1387     -0.00000
     14      10.3640     -0.00000
     15      10.5731     -0.00000
     16      10.8268     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7561      2.00000
      2      -2.4016      2.00000
      3      -1.7361      2.00000
      4       0.7186      2.00000
      5       2.0429      2.00000
      6       3.0359      2.00000
      7       4.6026      2.00000
      8       4.9600      2.00000
      9       5.7216      2.00000
     10       6.5952      2.02523
     11       7.7955     -0.00000
     12       8.7280     -0.00000
     13      10.0076     -0.00000
     14      10.5380     -0.00000
     15      10.6648     -0.00000
     16      11.2770     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2175      2.00000
      2      -2.6292      2.00000
      3      -1.8534      2.00000
      4      -0.2173      2.00000
      5       2.5333      2.00000
      6       3.4342      2.00000
      7       3.9098      2.00000
      8       5.2547      2.00000
      9       5.4488      2.00000
     10       6.7722      2.04209
     11       7.3679     -0.01526
     12       8.9289     -0.00000
     13       8.9371     -0.00000
     14      10.6599     -0.00000
     15      11.0444     -0.00000
     16      11.1235     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4923      2.00000
      2      -3.4923      2.00000
      3      -1.1105      2.00000
      4      -1.1105      2.00000
      5       3.1798      2.00000
      6       3.1798      2.00000
      7       4.2029      2.00000
      8       4.2029      2.00000
      9       6.2748      2.00001
     10       6.2748      2.00001
     11       7.8197     -0.00000
     12       7.8197     -0.00000
     13       9.9769     -0.00000
     14       9.9769     -0.00000
     15      11.1349     -0.00000
     16      11.1349     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8631      2.00000
      2      -2.5116      2.00000
      3      -1.6416      2.00000
      4       0.8168      2.00000
      5       1.9469      2.00000
      6       4.0136      2.00000
      7       4.4310      2.00000
      8       4.6963      2.00000
      9       5.9086      2.00000
     10       6.5667      2.01642
     11       8.1518     -0.00000
     12       8.3543     -0.00000
     13      10.1026     -0.00000
     14      10.5463     -0.00000
     15      10.5642     -0.00000
     16      11.0741     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7564      2.00000
      2      -2.4028      2.00000
      3      -1.7159      2.00000
      4       0.7420      2.00000
      5       2.0438      2.00000
      6       3.0062      2.00000
      7       4.6169      2.00000
      8       4.9360      2.00000
      9       5.7062      2.00000
     10       6.5713      2.01765
     11       7.7804     -0.00000
     12       8.7008     -0.00000
     13       9.9557     -0.00000
     14      10.4744     -0.00000
     15      10.6613     -0.00000
     16      11.3526     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4413      2.00000
      2      -2.0809      2.00000
      3      -2.0110      2.00000
      4       0.4354      2.00000
      5       2.3262      2.00000
      6       2.3365      2.00000
      7       4.2381      2.00000
      8       4.3609      2.00000
      9       5.0413      2.00000
     10       7.1413     -0.01598
     11       7.2441     -0.06389
     12       9.3224     -0.00000
     13       9.8640     -0.00000
     14      10.8289     -0.00000
     15      11.0846     -0.00000
     16      12.2368     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9359      2.00000
      2      -2.5831      2.00000
      3      -1.5613      2.00000
      4      -0.1582      2.00000
      5       2.2989      2.00000
      6       2.7719      2.00000
      7       3.7756      2.00000
      8       3.9000      2.00000
      9       4.2728      2.00000
     10       5.8801      2.00000
     11       8.5674     -0.00000
     12       9.7378     -0.00000
     13      10.5533     -0.00000
     14      10.7634     -0.00000
     15      10.8288     -0.00000
     16      11.8254     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2840      2.00000
      2      -3.2840      2.00000
      3      -0.8871      2.00000
      4      -0.8871      2.00000
      5       2.8297      2.00000
      6       2.8297      2.00000
      7       3.3272      2.00000
      8       3.3272      2.00000
      9       4.8806      2.00000
     10       4.8806      2.00000
     11       9.7507     -0.00000
     12       9.7507     -0.00000
     13      10.0832     -0.00000
     14      10.0832     -0.00000
     15      11.8650     -0.00000
     16      11.8650     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3212      2.00000
      2      -2.6235      2.00000
      3      -1.9620      2.00000
      4      -0.2120      2.00000
      5       2.4493      2.00000
      6       3.9320      2.00000
      7       4.6843      2.00000
      8       5.1651      2.00000
      9       6.5904      2.02354
     10       6.8359      1.87913
     11       7.1416     -0.01664
     12       7.4541     -0.00295
     13       8.7904     -0.00000
     14       9.4693     -0.00000
     15      10.9897     -0.00000
     16      11.4274     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2236      2.00000
      2      -2.5939      2.00000
      3      -1.8611      2.00000
      4      -0.1763      2.00000
      5       2.5325      2.00000
      6       3.3877      2.00000
      7       3.9360      2.00000
      8       5.2445      2.00000
      9       5.4135      2.00000
     10       6.7059      2.06950
     11       7.3678     -0.01529
     12       8.8361     -0.00000
     13       8.8960     -0.00000
     14      10.5602     -0.00000
     15      11.0056     -0.00000
     16      11.0801     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9413      2.00000
      2      -2.5602      2.00000
      3      -1.5684      2.00000
      4      -0.1313      2.00000
      5       2.2740      2.00000
      6       2.7697      2.00000
      7       3.7741      2.00000
      8       3.9135      2.00000
      9       4.2461      2.00000
     10       5.8802      2.00000
     11       8.5237     -0.00000
     12       9.7064     -0.00000
     13      10.5245     -0.00000
     14      10.7022     -0.00000
     15      10.8032     -0.00000
     16      11.8347     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5136      2.00000
      2      -2.6752      2.00000
      3      -1.1218      2.00000
      4      -0.2460      2.00000
      5       1.7409      2.00000
      6       2.6156      2.00000
      7       3.1176      2.00000
      8       3.6708      2.00000
      9       3.7835      2.00000
     10       4.6741      2.00000
     11       9.2386     -0.00000
     12       9.8635     -0.00000
     13      10.1990     -0.00000
     14      11.8622     -0.00000
     15      11.9403     -0.00000
     16      12.3058     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0346      2.00000
      2      -3.0346      2.00000
      3      -0.6195      2.00000
      4      -0.6195      2.00000
      5       1.8833      2.00000
      6       1.8833      2.00000
      7       3.4890      2.00000
      8       3.4890      2.00000
      9       3.8725      2.00000
     10       3.8725      2.00000
     11       9.3138     -0.00000
     12       9.3138     -0.00000
     13      11.4713     -0.00000
     14      11.4713     -0.00000
     15      12.2539     -0.00000
     16      12.2539     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7349      2.00000
      2      -3.3700      2.00000
      3      -1.3749      2.00000
      4      -0.9738      2.00000
      5       3.0040      2.00000
      6       3.2749      2.00000
      7       5.4143      2.00000
      8       5.8715      2.00000
      9       5.9971      2.00000
     10       6.1383      2.00000
     11       7.3321     -0.02622
     12       7.8381     -0.00000
     13       8.3685     -0.00000
     14       8.4586     -0.00000
     15      11.2880     -0.00000
     16      11.5922     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6519      2.00000
      2      -3.3005      2.00000
      3      -1.2869      2.00000
      4      -0.8988      2.00000
      5       3.0652      2.00000
      6       3.3230      2.00000
      7       4.0120      2.00000
      8       4.3311      2.00000
      9       6.0759      2.00000
     10       6.4316      2.00106
     11       7.6194     -0.00004
     12       7.8707     -0.00000
     13       9.8091     -0.00000
     14      10.0092     -0.00000
     15      10.9126     -0.00000
     16      11.1688     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4233      2.00000
      2      -3.1212      2.00000
      3      -1.0438      2.00000
      4      -0.7042      2.00000
      5       2.6736      2.00000
      6       2.9484      2.00000
      7       3.2298      2.00000
      8       3.4424      2.00000
      9       4.7085      2.00000
     10       5.0157      2.00000
     11       9.5879     -0.00000
     12       9.7897     -0.00000
     13       9.9466     -0.00000
     14      10.1505     -0.00000
     15      11.7400     -0.00000
     16      11.8683     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1252      2.00000
      2      -2.9347      2.00000
      3      -0.7244      2.00000
      4      -0.5039      2.00000
      5       1.7887      2.00000
      6       1.9656      2.00000
      7       3.4259      2.00000
      8       3.5573      2.00000
      9       3.7667      2.00000
     10       3.9648      2.00000
     11       9.2460     -0.00000
     12       9.3664     -0.00000
     13      11.3822     -0.00000
     14      11.4892     -0.00000
     15      12.1878     -0.00000
     16      12.3300     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9136      2.00000
      2      -2.9136      2.00000
      3      -0.4914      2.00000
      4      -0.4914      2.00000
      5       1.5380      2.00000
      6       1.5380      2.00000
      7       3.4776      2.00000
      8       3.4776      2.00000
      9       3.5701      2.00000
     10       3.5701      2.00000
     11       9.0313     -0.00000
     12       9.0313     -0.00000
     13      12.2690     -0.00000
     14      12.2690     -0.00000
     15      12.3042     -0.00000
     16      12.3042     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1667      2.00000
      2      -3.3569      2.00000
      3      -0.2168      2.00000
      4       1.7283      2.00000
      5       2.2760      2.00000
      6       3.5956      2.00000
      7       3.7161      2.00000
      8       5.0849      2.00000
      9       5.0932      2.00000
     10       6.4162      2.00073
     11       8.5932     -0.00000
     12       9.3029     -0.00000
     13      10.4278     -0.00000
     14      10.4670     -0.00000
     15      11.0704     -0.00000
     16      11.6855     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0547      2.00000
      2      -3.2442      2.00000
      3      -0.6258      2.00000
      4       1.2994      2.00000
      5       2.3584      2.00000
      6       3.8367      2.00000
      7       3.8834      2.00000
      8       5.2487      2.00000
      9       5.4000      2.00000
     10       6.2343      2.00000
     11       8.6900     -0.00000
     12       9.5074     -0.00000
     13       9.7831     -0.00000
     14       9.9447     -0.00000
     15      11.0356     -0.00000
     16      11.3216     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7210      2.00000
      2      -2.9081      2.00000
      3      -1.5256      2.00000
      4       0.3524      2.00000
      5       2.6648      2.00000
      6       4.2222      2.00000
      7       4.5062      2.00000
      8       5.3975      2.00000
      9       5.7049      2.00000
     10       6.3615      2.00017
     11       8.3071     -0.00000
     12       8.4909     -0.00000
     13       9.0619     -0.00000
     14       9.8729     -0.00000
     15      10.2911     -0.00000
     16      10.9987     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1730      2.00000
      2      -2.5198      2.00000
      3      -2.3550      2.00000
      4      -0.6739      2.00000
      5       3.1748      2.00000
      6       4.5592      2.00000
      7       4.9935      2.00000
      8       5.2709      2.00000
      9       6.4098      2.00062
     10       7.0132      0.60506
     11       7.1026      0.08897
     12       7.3314     -0.02649
     13       8.5484     -0.00000
     14       9.1508     -0.00000
     15       9.5823     -0.00000
     16      10.9315     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4276      2.00000
      2      -3.4276      2.00000
      3      -1.5999      2.00000
      4      -1.5999      2.00000
      5       3.8467      2.00000
      6       3.8467      2.00000
      7       5.7912      2.00000
      8       5.7912      2.00000
      9       6.2691      2.00001
     10       6.2691      2.00001
     11       7.3372     -0.02441
     12       7.3372     -0.02441
     13       8.1297     -0.00000
     14       8.1297     -0.00000
     15      10.2240     -0.00000
     16      10.2240     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0558      2.00000
      2      -3.2413      2.00000
      3      -0.6098      2.00000
      4       1.3022      2.00000
      5       2.3563      2.00000
      6       3.7328      2.00000
      7       3.9537      2.00000
      8       5.2292      2.00000
      9       5.4079      2.00000
     10       6.2485      2.00000
     11       8.6977     -0.00000
     12       9.5562     -0.00000
     13       9.6561     -0.00000
     14      10.0340     -0.00000
     15      11.0764     -0.00000
     16      11.1127     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9450      2.00000
      2      -3.1296      2.00000
      3      -0.8799      2.00000
      4       1.0216      2.00000
      5       2.4552      2.00000
      6       3.2215      2.00000
      7       4.6845      2.00000
      8       4.8189      2.00000
      9       5.8520      2.00000
     10       6.5442      2.01126
     11       8.1757     -0.00000
     12       8.8291     -0.00000
     13       9.8059     -0.00000
     14      10.1652     -0.00000
     15      10.6953     -0.00000
     16      11.1685     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6152      2.00000
      2      -2.7972      2.00000
      3      -1.5915      2.00000
      4       0.2846      2.00000
      5       2.7571      2.00000
      6       3.1496      2.00000
      7       4.6412      2.00000
      8       5.3904      2.00000
      9       5.8622      2.00000
     10       6.7378      2.06820
     11       7.5378     -0.00039
     12       8.3662     -0.00000
     13       9.1573     -0.00000
     14      10.1419     -0.00000
     15      10.9015     -0.00000
     16      11.4090     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0764      2.00000
      2      -2.4867      2.00000
      3      -2.2527      2.00000
      4      -0.6356      2.00000
      5       3.2492      2.00000
      6       3.5564      2.00000
      7       4.6231      2.00000
      8       5.1882      2.00000
      9       5.4040      2.00000
     10       6.8665      1.73240
     11       7.0583      0.29799
     12       8.6299     -0.00000
     13       9.0320     -0.00000
     14       9.6595     -0.00000
     15      10.6850     -0.00000
     16      10.8385     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3507      2.00000
      2      -3.3507      2.00000
      3      -1.5169      2.00000
      4      -1.5169      2.00000
      5       3.8752      2.00000
      6       3.8752      2.00000
      7       4.3744      2.00000
      8       4.3744      2.00000
      9       5.9566      2.00000
     10       5.9566      2.00000
     11       7.9374     -0.00000
     12       7.9374     -0.00000
     13       9.6560     -0.00000
     14       9.6560     -0.00000
     15      10.2608     -0.00000
     16      10.2608     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7236      2.00000
      2      -2.9031      2.00000
      3      -1.4929      2.00000
      4       0.3688      2.00000
      5       2.6576      2.00000
      6       4.1436      2.00000
      7       4.5062      2.00000
      8       5.4471      2.00000
      9       5.6529      2.00000
     10       6.3520      2.00013
     11       8.2928     -0.00000
     12       8.4552     -0.00000
     13       9.0775     -0.00000
     14       9.8110     -0.00000
     15      10.2178     -0.00000
     16      11.1486     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6168      2.00000
      2      -2.7951      2.00000
      3      -1.5679      2.00000
      4       0.2971      2.00000
      5       2.7547      2.00000
      6       3.1138      2.00000
      7       4.6425      2.00000
      8       5.3860      2.00000
      9       5.8673      2.00000
     10       6.7128      2.07052
     11       7.5187     -0.00064
     12       8.3408     -0.00000
     13       9.1587     -0.00000
     14      10.1078     -0.00000
     15      10.8398     -0.00000
     16      11.4434     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.3014      2.00000
      2      -2.4757      2.00000
      3      -1.8656      2.00000
      4       0.0014      2.00000
      5       2.4363      2.00000
      6       3.0410      2.00000
      7       3.9547      2.00000
      8       5.1257      2.00000
      9       5.2128      2.00000
     10       6.8203      1.93568
     11       7.3471     -0.02114
     12       9.0476     -0.00000
     13       9.4273     -0.00000
     14      10.3219     -0.00000
     15      11.2143     -0.00000
     16      11.7898     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7956      2.00000
      2      -2.4399      2.00000
      3      -1.9622      2.00000
      4      -0.5806      2.00000
      5       2.4123      2.00000
      6       3.4631      2.00000
      7       3.9454      2.00000
      8       3.9485      2.00000
      9       4.6979      2.00000
     10       5.5575      2.00000
     11       8.6778     -0.00000
     12       9.8178     -0.00000
     13      10.1726     -0.00000
     14      10.3939     -0.00000
     15      10.8977     -0.00000
     16      11.4080     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1426      2.00000
      2      -3.1426      2.00000
      3      -1.2973      2.00000
      4      -1.2973      2.00000
      5       2.9487      2.00000
      6       2.9487      2.00000
      7       4.0401      2.00000
      8       4.0401      2.00000
      9       4.6096      2.00000
     10       4.6096      2.00000
     11       9.8194     -0.00000
     12       9.8194     -0.00000
     13      10.2284     -0.00000
     14      10.2284     -0.00000
     15      11.1238     -0.00000
     16      11.1238     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1827      2.00000
      2      -2.4762      2.00000
      3      -2.3529      2.00000
      4      -0.6433      2.00000
      5       3.1599      2.00000
      6       4.6413      2.00000
      7       4.8134      2.00000
      8       5.3375      2.00000
      9       6.3379      2.00009
     10       6.9707      0.95259
     11       7.1100      0.06371
     12       7.2817     -0.04767
     13       8.4986     -0.00000
     14       9.0008     -0.00000
     15       9.6566     -0.00000
     16      10.9017     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0849      2.00000
      2      -2.4462      2.00000
      3      -2.2541      2.00000
      4      -0.6089      2.00000
      5       3.2394      2.00000
      6       3.5008      2.00000
      7       4.6793      2.00000
      8       5.1491      2.00000
      9       5.4012      2.00000
     10       6.8321      1.89386
     11       7.0366      0.43540
     12       8.5411     -0.00000
     13       8.9835     -0.00000
     14       9.6587     -0.00000
     15      10.5995     -0.00000
     16      10.8049     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.8022      2.00000
      2      -2.4133      2.00000
      3      -1.9659      2.00000
      4      -0.5638      2.00000
      5       2.3801      2.00000
      6       3.4603      2.00000
      7       3.9256      2.00000
      8       3.9572      2.00000
      9       4.7163      2.00000
     10       5.5593      2.00000
     11       8.6373     -0.00000
     12       9.8092     -0.00000
     13      10.0749     -0.00000
     14      10.4148     -0.00000
     15      10.8580     -0.00000
     16      11.3792     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3735      2.00000
      2      -2.5307      2.00000
      3      -1.5271      2.00000
      4      -0.6712      2.00000
      5       1.8433      2.00000
      6       2.7336      2.00000
      7       3.3822      2.00000
      8       3.8294      2.00000
      9       4.3813      2.00000
     10       4.5885      2.00000
     11       9.6973     -0.00000
     12       9.9569     -0.00000
     13      10.2922     -0.00000
     14      10.9765     -0.00000
     15      11.2375     -0.00000
     16      11.9907     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8927      2.00000
      2      -2.8927      2.00000
      3      -1.0354      2.00000
      4      -1.0354      2.00000
      5       1.9964      2.00000
      6       1.9964      2.00000
      7       3.5412      2.00000
      8       3.5412      2.00000
      9       4.2880      2.00000
     10       4.2880      2.00000
     11       9.7481     -0.00000
     12       9.7481     -0.00000
     13      10.9288     -0.00000
     14      10.9288     -0.00000
     15      11.6374     -0.00000
     16      11.6374     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5930      2.00000
      2      -3.2274      2.00000
      3      -1.7759      2.00000
      4      -1.3863      2.00000
      5       3.7224      2.00000
      6       4.0050      2.00000
      7       5.5473      2.00000
      8       6.0057      2.00000
      9       6.1387      2.00000
     10       6.2776      2.00001
     11       7.0653      0.25876
     12       7.5596     -0.00022
     13       7.9578     -0.00000
     14       8.0714     -0.00000
     15      10.0910     -0.00000
     16      10.4005     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5099      2.00000
      2      -3.1578      2.00000
      3      -1.6896      2.00000
      4      -1.3133      2.00000
      5       3.7552      2.00000
      6       4.0276      2.00000
      7       4.1798      2.00000
      8       4.4953      2.00000
      9       5.7769      2.00000
     10       6.1212      2.00000
     11       7.7504     -0.00000
     12       7.9984     -0.00000
     13       9.4116     -0.00000
     14       9.6491     -0.00000
     15      10.1576     -0.00000
     16      10.4421     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2810      2.00000
      2      -2.9781      2.00000
      3      -1.4515      2.00000
      4      -1.1242      2.00000
      5       2.7859      2.00000
      6       3.0610      2.00000
      7       3.9552      2.00000
      8       4.1541      2.00000
      9       4.4721      2.00000
     10       4.7357      2.00000
     11       9.6806     -0.00000
     12       9.8198     -0.00000
     13      10.1048     -0.00000
     14      10.2865     -0.00000
     15      11.0301     -0.00000
     16      11.2320     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9824      2.00000
      2      -2.7914      2.00000
      3      -1.1384      2.00000
      4      -0.9279      2.00000
      5       1.8978      2.00000
      6       2.0743      2.00000
      7       3.4553      2.00000
      8       3.6371      2.00000
      9       4.2340      2.00000
     10       4.3487      2.00000
     11       9.6616     -0.00000
     12       9.7928     -0.00000
     13      10.8573     -0.00000
     14      10.9779     -0.00000
     15      11.5758     -0.00000
     16      11.6595     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7704      2.00000
      2      -2.7704      2.00000
      3      -0.9110      2.00000
      4      -0.9110      2.00000
      5       1.6395      2.00000
      6       1.6395      2.00000
      7       3.1873      2.00000
      8       3.1873      2.00000
      9       4.3537      2.00000
     10       4.3537      2.00000
     11       9.5015     -0.00000
     12       9.5015     -0.00000
     13      10.9657     -0.00000
     14      10.9657     -0.00000
     15      12.3993     -0.00000
     16      12.3993     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1756      2.00000
      2      -2.4923      2.00000
      3      -2.3635      2.00000
      4      -0.6179      2.00000
      5       3.1878      2.00000
      6       4.6069      2.00000
      7       4.8216      2.00000
      8       5.3354      2.00000
      9       6.3207      2.00005
     10       6.9605      1.03821
     11       7.0911      0.13373
     12       7.2709     -0.05269
     13       8.5239     -0.00000
     14       9.0253     -0.00000
     15       9.6073     -0.00000
     16      10.9752     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0781      2.00000
      2      -2.4590      2.00000
      3      -2.2670      2.00000
      4      -0.5851      2.00000
      5       3.2684      2.00000
      6       3.5057      2.00000
      7       4.6318      2.00000
      8       5.1458      2.00000
      9       5.3899      2.00000
     10       6.8446      1.84231
     11       7.0591      0.29317
     12       8.5138     -0.00000
     13       8.9773     -0.00000
     14       9.6013     -0.00000
     15      10.6304     -0.00000
     16      10.8694     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7959      2.00000
      2      -2.4210      2.00000
      3      -1.9804      2.00000
      4      -0.5459      2.00000
      5       2.3845      2.00000
      6       3.4732      2.00000
      7       3.9227      2.00000
      8       3.9502      2.00000
      9       4.6961      2.00000
     10       5.5804      2.00000
     11       8.6495     -0.00000
     12       9.7381     -0.00000
     13      10.1101     -0.00000
     14      10.3977     -0.00000
     15      10.8432     -0.00000
     16      11.4020     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3684      2.00000
      2      -2.5331      2.00000
      3      -1.5396      2.00000
      4      -0.6650      2.00000
      5       1.8409      2.00000
      6       2.7215      2.00000
      7       3.3874      2.00000
      8       3.8644      2.00000
      9       4.3977      2.00000
     10       4.5699      2.00000
     11       9.6811     -0.00000
     12       9.9351     -0.00000
     13      10.3061     -0.00000
     14      10.8998     -0.00000
     15      11.2708     -0.00000
     16      11.9925     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8904      2.00000
      2      -2.8904      2.00000
      3      -1.0412      2.00000
      4      -1.0412      2.00000
      5       1.9884      2.00000
      6       1.9884      2.00000
      7       3.5671      2.00000
      8       3.5671      2.00000
      9       4.2861      2.00000
     10       4.2861      2.00000
     11       9.7244     -0.00000
     12       9.7244     -0.00000
     13      10.8982     -0.00000
     14      10.8982     -0.00000
     15      11.6619     -0.00000
     16      11.6619     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7187      2.00000
      2      -2.9149      2.00000
      3      -1.5030      2.00000
      4       0.3967      2.00000
      5       2.6751      2.00000
      6       4.1491      2.00000
      7       4.5186      2.00000
      8       5.3890      2.00000
      9       5.6426      2.00000
     10       6.3486      2.00012
     11       8.2787     -0.00000
     12       8.4488     -0.00000
     13       9.0259     -0.00000
     14       9.8420     -0.00000
     15      10.2736     -0.00000
     16      11.1507     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6120      2.00000
      2      -2.8067      2.00000
      3      -1.5765      2.00000
      4       0.3209      2.00000
      5       2.7729      2.00000
      6       3.1158      2.00000
      7       4.6306      2.00000
      8       5.3674      2.00000
      9       5.8674      2.00000
     10       6.6983      2.06776
     11       7.4994     -0.00104
     12       8.3712     -0.00000
     13       9.1232     -0.00000
     14      10.0909     -0.00000
     15      10.8809     -0.00000
     16      11.4650     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2969      2.00000
      2      -2.4867      2.00000
      3      -1.8700      2.00000
      4       0.0137      2.00000
      5       2.4331      2.00000
      6       3.0574      2.00000
      7       3.9630      2.00000
      8       5.1335      2.00000
      9       5.1734      2.00000
     10       6.8535      1.80062
     11       7.3584     -0.01778
     12       9.0115     -0.00000
     13       9.3908     -0.00000
     14      10.3216     -0.00000
     15      11.2130     -0.00000
     16      11.8110     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7916      2.00000
      2      -2.4399      2.00000
      3      -1.9718      2.00000
      4      -0.5804      2.00000
      5       2.4026      2.00000
      6       3.4749      2.00000
      7       3.9372      2.00000
      8       3.9786      2.00000
      9       4.6884      2.00000
     10       5.5834      2.00000
     11       8.6953     -0.00000
     12       9.7761     -0.00000
     13      10.1542     -0.00000
     14      10.3524     -0.00000
     15      10.9111     -0.00000
     16      11.3712     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1400      2.00000
      2      -3.1400      2.00000
      3      -1.3039      2.00000
      4      -1.3039      2.00000
      5       2.9350      2.00000
      6       2.9350      2.00000
      7       4.0687      2.00000
      8       4.0687      2.00000
      9       4.6184      2.00000
     10       4.6184      2.00000
     11       9.8284     -0.00000
     12       9.8284     -0.00000
     13      10.2087     -0.00000
     14      10.2087     -0.00000
     15      11.0671     -0.00000
     16      11.0671     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0534      2.00000
      2      -3.2472      2.00000
      3      -0.6175      2.00000
      4       1.3261      2.00000
      5       2.3619      2.00000
      6       3.7356      2.00000
      7       3.9621      2.00000
      8       5.2242      2.00000
      9       5.3746      2.00000
     10       6.2419      2.00000
     11       8.6806     -0.00000
     12       9.5437     -0.00000
     13       9.6426     -0.00000
     14      10.0422     -0.00000
     15      11.1440     -0.00000
     16      11.1922     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9425      2.00000
      2      -3.1355      2.00000
      3      -0.8853      2.00000
      4       1.0375      2.00000
      5       2.4628      2.00000
      6       3.2173      2.00000
      7       4.6955      2.00000
      8       4.8296      2.00000
      9       5.8165      2.00000
     10       6.5352      2.00958
     11       8.1629     -0.00000
     12       8.8034     -0.00000
     13       9.8515     -0.00000
     14      10.1672     -0.00000
     15      10.6962     -0.00000
     16      11.2073     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6129      2.00000
      2      -2.8028      2.00000
      3      -1.5932      2.00000
      4       0.2892      2.00000
      5       2.7681      2.00000
      6       3.1359      2.00000
      7       4.6719      2.00000
      8       5.3779      2.00000
      9       5.8720      2.00000
     10       6.7190      2.07091
     11       7.5135     -0.00073
     12       8.3988     -0.00000
     13       9.1382     -0.00000
     14      10.1594     -0.00000
     15      10.8731     -0.00000
     16      11.4261     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0743      2.00000
      2      -2.4861      2.00000
      3      -2.2578      2.00000
      4      -0.6369      2.00000
      5       3.2618      2.00000
      6       3.5356      2.00000
      7       4.6452      2.00000
      8       5.2003      2.00000
      9       5.3862      2.00000
     10       6.9011      1.51179
     11       7.0769      0.19819
     12       8.5905     -0.00000
     13       9.0471     -0.00000
     14       9.6479     -0.00000
     15      10.6122     -0.00000
     16      10.8481     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3491      2.00000
      2      -3.3491      2.00000
      3      -1.5208      2.00000
      4      -1.5208      2.00000
      5       3.8804      2.00000
      6       3.8804      2.00000
      7       4.3622      2.00000
      8       4.3622      2.00000
      9       5.9884      2.00000
     10       5.9884      2.00000
     11       7.9560     -0.00000
     12       7.9560     -0.00000
     13       9.6081     -0.00000
     14       9.6081     -0.00000
     15      10.2494     -0.00000
     16      10.2494     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7505      2.00000
      2      -4.0988      2.00000
      3       0.2175      2.00000
      4       0.9160      2.00000
      5       3.9511      2.00000
      6       3.9731      2.00000
      7       4.0391      2.00000
      8       4.5265      2.00000
      9       4.5606      2.00000
     10       6.1763      2.00000
     11       8.2919     -0.00000
     12       9.6493     -0.00000
     13      10.2884     -0.00000
     14      10.5018     -0.00000
     15      10.7968     -0.00000
     16      10.8323     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6384      2.00000
      2      -3.9865      2.00000
      3      -0.1963      2.00000
      4       0.4903      2.00000
      5       4.0542      2.00000
      6       4.1723      2.00000
      7       4.2653      2.00000
      8       4.7117      2.00000
      9       4.8421      2.00000
     10       6.2821      2.00002
     11       8.0373     -0.00000
     12       9.8439     -0.00000
     13      10.1351     -0.00000
     14      10.1922     -0.00000
     15      10.4113     -0.00000
     16      10.4735     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.3044      2.00000
      2      -3.6519      2.00000
      3      -1.1021      2.00000
      4      -0.4311      2.00000
      5       4.3689      2.00000
      6       4.5747      2.00000
      7       4.8668      2.00000
      8       5.1747      2.00000
      9       5.4883      2.00000
     10       6.5880      2.02273
     11       7.4038     -0.00814
     12       8.6892     -0.00000
     13       8.9666     -0.00000
     14       9.2754     -0.00000
     15       9.5500     -0.00000
     16       9.6116     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7560      2.00000
      2      -3.1020      2.00000
      3      -2.0997      2.00000
      4      -1.4380      2.00000
      5       4.8728      2.00000
      6       5.2128      2.00000
      7       5.5901      2.00000
      8       5.9031      2.00000
      9       6.0722      2.00000
     10       6.7918      2.01016
     11       7.0072      0.65187
     12       7.4044     -0.00805
     13       7.8548     -0.00000
     14       8.0204     -0.00000
     15       8.4411     -0.00000
     16       8.7316     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0096      2.00000
      2      -3.0096      2.00000
      3      -2.3528      2.00000
      4      -2.3528      2.00000
      5       5.4722      2.00000
      6       5.4722      2.00000
      7       6.2228      2.00000
      8       6.2228      2.00000
      9       6.4947      2.00438
     10       6.4947      2.00438
     11       6.8719      1.70142
     12       6.8719      1.70142
     13       7.4399     -0.00399
     14       7.4399     -0.00399
     15       7.9656     -0.00000
     16       7.9656     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6406      2.00000
      2      -3.9832      2.00000
      3      -0.1764      2.00000
      4       0.4925      2.00000
      5       4.0537      2.00000
      6       4.1096      2.00000
      7       4.2943      2.00000
      8       4.6698      2.00000
      9       4.8541      2.00000
     10       6.2926      2.00002
     11       8.0754     -0.00000
     12       9.9103     -0.00000
     13      10.0409     -0.00000
     14      10.2209     -0.00000
     15      10.3680     -0.00000
     16      10.5635     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5297      2.00000
      2      -3.8721      2.00000
      3      -0.4495      2.00000
      4       0.2198      2.00000
      5       3.5762      2.00000
      6       4.1112      2.00000
      7       4.1708      2.00000
      8       5.1727      2.00000
      9       5.7427      2.00000
     10       6.3946      2.00042
     11       7.8976     -0.00000
     12       8.6111     -0.00000
     13       9.1671     -0.00000
     14      10.0091     -0.00000
     15      10.5392     -0.00000
     16      11.0546     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1996      2.00000
      2      -3.5415      2.00000
      3      -1.1670      2.00000
      4      -0.4993      2.00000
      5       3.5158      2.00000
      6       4.0521      2.00000
      7       4.4724      2.00000
      8       6.1604      2.00000
      9       6.6094      2.03057
     10       6.6792      2.06130
     11       7.2145     -0.07076
     12       7.5070     -0.00086
     13       7.7620     -0.00000
     14       9.4823     -0.00000
     15      10.5151     -0.00000
     16      11.1146     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6601      2.00000
      2      -3.0008      2.00000
      3      -2.0664      2.00000
      4      -1.4021      2.00000
      5       3.9363      2.00000
      6       4.4711      2.00000
      7       4.9420      2.00000
      8       5.7923      2.00000
      9       6.3207      2.00005
     10       6.4657      2.00235
     11       7.2029     -0.07051
     12       7.3448     -0.02189
     13       8.0113     -0.00000
     14       8.7771     -0.00000
     15       9.4628     -0.00000
     16      10.1029     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9331      2.00000
      2      -2.9331      2.00000
      3      -2.2717      2.00000
      4      -2.2717      2.00000
      5       4.6959      2.00000
      6       4.6959      2.00000
      7       5.1858      2.00000
      8       5.1858      2.00000
      9       5.7956      2.00000
     10       5.7956      2.00000
     11       7.8143     -0.00000
     12       7.8143     -0.00000
     13       8.4575     -0.00000
     14       8.4575     -0.00000
     15       9.0297     -0.00000
     16       9.0297     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3093      2.00000
      2      -3.6460      2.00000
      3      -1.0644      2.00000
      4      -0.4165      2.00000
      5       4.3606      2.00000
      6       4.5205      2.00000
      7       4.8754      2.00000
      8       5.0893      2.00000
      9       5.4621      2.00000
     10       6.6071      2.02966
     11       7.4749     -0.00186
     12       8.6832     -0.00000
     13       8.9452     -0.00000
     14       9.2213     -0.00000
     15       9.5228     -0.00000
     16       9.5704     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2024      2.00000
      2      -3.5389      2.00000
      3      -1.1399      2.00000
      4      -0.4881      2.00000
      5       3.4773      2.00000
      6       4.0503      2.00000
      7       4.4594      2.00000
      8       6.1372      2.00000
      9       6.6191      2.03454
     10       6.6579      2.05207
     11       7.1934     -0.06855
     12       7.5440     -0.00033
     13       7.7367     -0.00000
     14       9.4933     -0.00000
     15      10.4967     -0.00000
     16      11.0079     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8864      2.00000
      2      -3.2223      2.00000
      3      -1.4400      2.00000
      4      -0.7796      2.00000
      5       2.7988      2.00000
      6       3.3574      2.00000
      7       4.7173      2.00000
      8       5.5827      2.00000
      9       6.1620      2.00000
     10       6.8650      1.74043
     11       7.0802      0.18246
     12       7.6913     -0.00000
     13       8.4838     -0.00000
     14       9.2933     -0.00000
     15      11.5785     -0.00000
     16      11.8178     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3794      2.00000
      2      -2.7142      2.00000
      3      -2.0183      2.00000
      4      -1.3524      2.00000
      5       2.7866      2.00000
      6       3.3405      2.00000
      7       4.2787      2.00000
      8       4.7816      2.00000
      9       5.3702      2.00000
     10       6.4467      2.00152
     11       7.5101     -0.00080
     12       8.4995     -0.00000
     13       9.2831     -0.00000
     14       9.7946     -0.00000
     15      11.2656     -0.00000
     16      11.7696     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7245      2.00000
      2      -2.7245      2.00000
      3      -2.0579      2.00000
      4      -2.0579      2.00000
      5       3.3376      2.00000
      6       3.3376      2.00000
      7       3.8909      2.00000
      8       3.8909      2.00000
      9       5.8638      2.00000
     10       5.8638      2.00000
     11       8.0616     -0.00000
     12       8.0616     -0.00000
     13      10.2993     -0.00000
     14      10.2993     -0.00000
     15      10.9119     -0.00000
     16      10.9119     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7690      2.00000
      2      -3.0999      2.00000
      3      -2.0498      2.00000
      4      -1.4096      2.00000
      5       4.8536      2.00000
      6       5.1907      2.00000
      7       5.5672      2.00000
      8       5.7689      2.00000
      9       6.0574      2.00000
     10       6.8759      1.67782
     11       7.0197      0.55657
     12       7.3601     -0.01731
     13       7.8413     -0.00000
     14       7.9058     -0.00000
     15       8.4060     -0.00000
     16       8.7520     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6710      2.00000
      2      -3.0016      2.00000
      3      -2.0205      2.00000
      4      -1.3775      2.00000
      5       3.8726      2.00000
      6       4.4665      2.00000
      7       4.9202      2.00000
      8       5.7841      2.00000
      9       6.3453      2.00011
     10       6.4702      2.00259
     11       7.1585     -0.04279
     12       7.3458     -0.02157
     13       7.9201     -0.00000
     14       8.8018     -0.00000
     15       9.4477     -0.00000
     16      10.0011     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3873      2.00000
      2      -2.7171      2.00000
      3      -1.9882      2.00000
      4      -1.3372      2.00000
      5       2.7484      2.00000
      6       3.3329      2.00000
      7       4.2748      2.00000
      8       4.7815      2.00000
      9       5.3603      2.00000
     10       6.4777      2.00306
     11       7.5136     -0.00073
     12       8.4782     -0.00000
     13       9.2458     -0.00000
     14       9.7730     -0.00000
     15      11.2457     -0.00000
     16      11.6297     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9567      2.00000
      2      -2.2859      2.00000
      3      -2.1071      2.00000
      4      -1.4452      2.00000
      5       2.2074      2.00000
      6       2.7755      2.00000
      7       3.1220      2.00000
      8       3.6826      2.00000
      9       5.6430      2.00000
     10       6.3481      2.00012
     11       7.8705     -0.00000
     12       8.5101     -0.00000
     13      10.7712     -0.00000
     14      11.3635     -0.00000
     15      11.4379     -0.00000
     16      12.1915     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4729      2.00000
      2      -2.4729      2.00000
      3      -1.8033      2.00000
      4      -1.8033      2.00000
      5       2.3709      2.00000
      6       2.3709      2.00000
      7       2.9335      2.00000
      8       2.9335      2.00000
      9       6.0384      2.00000
     10       6.0384      2.00000
     11       8.2482     -0.00000
     12       8.2482     -0.00000
     13      11.5234     -0.00000
     14      11.5234     -0.00000
     15      11.9813     -0.00000
     16      11.9813     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.1763      2.00000
      2      -2.8098      2.00000
      3      -2.5217      2.00000
      4      -2.1452      2.00000
      5       5.3720      2.00000
      6       5.6522      2.00000
      7       5.9275      2.00000
      8       6.3774      2.00026
      9       6.5051      2.00540
     10       6.5229      2.00763
     11       6.6120      2.03159
     12       6.9701      0.95772
     13       7.2316     -0.06784
     14       7.3386     -0.02394
     15       7.9132     -0.00000
     16       8.1845     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0927      2.00000
      2      -2.7395      2.00000
      3      -2.4377      2.00000
      4      -2.0745      2.00000
      5       4.4960      2.00000
      6       4.8128      2.00000
      7       5.0588      2.00000
      8       5.2868      2.00000
      9       5.7260      2.00000
     10       5.9008      2.00000
     11       7.6737     -0.00001
     12       7.8583     -0.00000
     13       8.3627     -0.00000
     14       8.5282     -0.00000
     15       8.8443     -0.00000
     16       9.0853     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8628      2.00000
      2      -2.5581      2.00000
      3      -2.2059      2.00000
      4      -1.8916      2.00000
      5       3.1674      2.00000
      6       3.4432      2.00000
      7       3.7523      2.00000
      8       4.0311      2.00000
      9       5.7646      2.00000
     10       5.9901      2.00000
     11       7.9361     -0.00000
     12       8.1736     -0.00000
     13      10.1654     -0.00000
     14      10.3590     -0.00000
     15      10.7341     -0.00000
     16      10.9301     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5624      2.00000
      2      -2.3695      2.00000
      3      -1.9014      2.00000
      4      -1.7015      2.00000
      5       2.2680      2.00000
      6       2.4454      2.00000
      7       2.8460      2.00000
      8       3.0288      2.00000
      9       5.9777      2.00000
     10       6.1160      2.00000
     11       8.1693     -0.00000
     12       8.3157     -0.00000
     13      11.4200     -0.00000
     14      11.5540     -0.00000
     15      11.9245     -0.00000
     16      12.0192     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3486      2.00000
      2      -2.3486      2.00000
      3      -1.6823      2.00000
      4      -1.6823      2.00000
      5       2.0033      2.00000
      6       2.0033      2.00000
      7       2.5784      2.00000
      8       2.5784      2.00000
      9       6.1268      2.00000
     10       6.1268      2.00000
     11       8.3236     -0.00000
     12       8.3236     -0.00000
     13      11.2245     -0.00000
     14      11.2245     -0.00000
     15      12.7096      0.00000
     16      12.7096      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7555      2.00000
      2      -3.1186      2.00000
      3      -2.0686      2.00000
      4      -1.3831      2.00000
      5       4.8920      2.00000
      6       5.2060      2.00000
      7       5.5927      2.00000
      8       5.7492      2.00000
      9       6.0141      2.00000
     10       6.8167      1.94735
     11       6.9920      0.77426
     12       7.3377     -0.02426
     13       7.7987     -0.00000
     14       7.9358     -0.00000
     15       8.4428     -0.00000
     16       8.8318     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6577      2.00000
      2      -3.0198      2.00000
      3      -2.0380      2.00000
      4      -1.3528      2.00000
      5       3.8878      2.00000
      6       4.4412      2.00000
      7       4.9597      2.00000
      8       5.7794      2.00000
      9       6.3602      2.00016
     10       6.4283      2.00098
     11       7.1805     -0.06278
     12       7.2634     -0.05606
     13       7.9180     -0.00000
     14       8.8696     -0.00000
     15       9.4136     -0.00000
     16      10.0439     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3751      2.00000
      2      -2.7339      2.00000
      3      -2.0013      2.00000
      4      -1.3187      2.00000
      5       2.7554      2.00000
      6       3.3221      2.00000
      7       4.2492      2.00000
      8       4.8250      2.00000
      9       5.3921      2.00000
     10       6.4358      2.00118
     11       7.4662     -0.00226
     12       8.5032     -0.00000
     13       9.3041     -0.00000
     14       9.7274     -0.00000
     15      11.2168     -0.00000
     16      11.7221     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9469      2.00000
      2      -2.2991      2.00000
      3      -2.1118      2.00000
      4      -1.4388      2.00000
      5       2.2031      2.00000
      6       2.7804      2.00000
      7       3.1016      2.00000
      8       3.7123      2.00000
      9       5.6717      2.00000
     10       6.3322      2.00007
     11       7.8331     -0.00000
     12       8.5262     -0.00000
     13      10.8091     -0.00000
     14      11.3087     -0.00000
     15      11.4082     -0.00000
     16      12.1567     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4684      2.00000
      2      -2.4684      2.00000
      3      -1.8094      2.00000
      4      -1.8094      2.00000
      5       2.3561      2.00000
      6       2.3561      2.00000
      7       2.9538      2.00000
      8       2.9538      2.00000
      9       6.0493      2.00000
     10       6.0493      2.00000
     11       8.2329     -0.00000
     12       8.2329     -0.00000
     13      11.4592     -0.00000
     14      11.4592     -0.00000
     15      12.0265     -0.00000
     16      12.0265     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.3000      2.00000
      2      -3.6587      2.00000
      3      -1.0845      2.00000
      4      -0.3884      2.00000
      5       4.3852      2.00000
      6       4.5307      2.00000
      7       4.8953      2.00000
      8       5.0765      2.00000
      9       5.4423      2.00000
     10       6.5670      2.01650
     11       7.4163     -0.00642
     12       8.6559     -0.00000
     13       8.9125     -0.00000
     14       9.2572     -0.00000
     15       9.5670     -0.00000
     16       9.6478     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1932      2.00000
      2      -3.5513      2.00000
      3      -1.1570      2.00000
      4      -0.4641      2.00000
      5       3.4829      2.00000
      6       4.0392      2.00000
      7       4.4902      2.00000
      8       6.1750      2.00000
      9       6.5889      2.02304
     10       6.6131      2.03204
     11       7.1585     -0.04270
     12       7.4691     -0.00212
     13       7.8004     -0.00000
     14       9.5581     -0.00000
     15      10.4646     -0.00000
     16      11.0660     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8777      2.00000
      2      -3.2340      2.00000
      3      -1.4489      2.00000
      4      -0.7673      2.00000
      5       2.7915      2.00000
      6       3.3669      2.00000
      7       4.7373      2.00000
      8       5.5715      2.00000
      9       6.1950      2.00000
     10       6.8367      1.87583
     11       7.0494      0.35211
     12       7.6941     -0.00000
     13       8.4638     -0.00000
     14       9.3259     -0.00000
     15      11.5752     -0.00000
     16      11.8475     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3719      2.00000
      2      -2.7244      2.00000
      3      -2.0184      2.00000
      4      -1.3523      2.00000
      5       2.7678      2.00000
      6       3.3664      2.00000
      7       4.2474      2.00000
      8       4.8278      2.00000
      9       5.3892      2.00000
     10       6.4410      2.00133
     11       7.4808     -0.00162
     12       8.4999     -0.00000
     13       9.3244     -0.00000
     14       9.7422     -0.00000
     15      11.2989     -0.00000
     16      11.6750     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7193      2.00000
      2      -2.7193      2.00000
      3      -2.0649      2.00000
      4      -2.0649      2.00000
      5       3.3119      2.00000
      6       3.3119      2.00000
      7       3.9268      2.00000
      8       3.9268      2.00000
      9       5.8756      2.00000
     10       5.8756      2.00000
     11       8.0430     -0.00000
     12       8.0430     -0.00000
     13      10.3408     -0.00000
     14      10.3408     -0.00000
     15      10.8499     -0.00000
     16      10.8499     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6359      2.00000
      2      -3.9896      2.00000
      3      -0.1916      2.00000
      4       0.5141      2.00000
      5       4.0627      2.00000
      6       4.1147      2.00000
      7       4.3066      2.00000
      8       4.6634      2.00000
      9       4.8445      2.00000
     10       6.2714      2.00001
     11       8.0361     -0.00000
     12       9.9089     -0.00000
     13      10.0146     -0.00000
     14      10.2461     -0.00000
     15      10.4085     -0.00000
     16      10.5507     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5250      2.00000
      2      -3.8784      2.00000
      3      -0.4602      2.00000
      4       0.2348      2.00000
      5       3.5695      2.00000
      6       4.1202      2.00000
      7       4.1819      2.00000
      8       5.1988      2.00000
      9       5.7175      2.00000
     10       6.3720      2.00023
     11       7.8642     -0.00000
     12       8.5789     -0.00000
     13       9.2171     -0.00000
     14      10.0396     -0.00000
     15      10.5503     -0.00000
     16      11.0524     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1952      2.00000
      2      -3.5475      2.00000
      3      -1.1703      2.00000
      4      -0.4947      2.00000
      5       3.4952      2.00000
      6       4.0851      2.00000
      7       4.4768      2.00000
      8       6.2122      2.00000
      9       6.5949      2.02510
     10       6.6309      2.03967
     11       7.1799     -0.06240
     12       7.4573     -0.00275
     13       7.8338     -0.00000
     14       9.4930     -0.00000
     15      10.5517     -0.00000
     16      11.0687     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6561      2.00000
      2      -3.0062      2.00000
      3      -2.0653      2.00000
      4      -1.4036      2.00000
      5       3.9077      2.00000
      6       4.5168      2.00000
      7       4.9381      2.00000
      8       5.7810      2.00000
      9       6.3874      2.00034
     10       6.4284      2.00098
     11       7.2238     -0.06958
     12       7.3257     -0.02861
     13       7.9857     -0.00000
     14       8.7712     -0.00000
     15       9.5059     -0.00000
     16      10.0455     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9300      2.00000
      2      -2.9300      2.00000
      3      -2.2759      2.00000
      4      -2.2759      2.00000
      5       4.6623      2.00000
      6       4.6623      2.00000
      7       5.2356      2.00000
      8       5.2356      2.00000
      9       5.7976      2.00000
     10       5.7976      2.00000
     11       7.8071     -0.00000
     12       7.8071     -0.00000
     13       8.4951     -0.00000
     14       8.4951     -0.00000
     15       8.9748     -0.00000
     16       8.9748     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.659 -67.117   0.009  -0.001  -0.000   0.015  -0.002  -0.000
-67.117 116.006  -0.015   0.002   0.000  -0.025   0.003   0.000
  0.009  -0.015   9.166  -0.000  -0.000  14.596  -0.000  -0.000
 -0.001   0.002  -0.000   9.166  -0.000  -0.000  14.596  -0.000
 -0.000   0.000  -0.000  -0.000   9.166  -0.000  -0.000  14.596
  0.015  -0.025  14.596  -0.000  -0.000  23.254  -0.000  -0.000
 -0.002   0.003  -0.000  14.596  -0.000  -0.000  23.253  -0.000
 -0.000   0.000  -0.000  -0.000  14.596  -0.000  -0.000  23.254
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.000   0.002   0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.034   0.008   0.000   0.007  -0.002   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.006   0.006   0.014  -0.003   0.000  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.034   0.014   2.588  -0.005   0.000  -0.649   0.004   0.000   0.000  -0.003  -0.002   0.000  -0.002
  0.008  -0.003  -0.005   2.532   0.000   0.004  -0.629   0.000  -0.000   0.025   0.001  -0.000  -0.002
  0.000   0.000   0.000  -0.000   2.591   0.000   0.000  -0.653   0.027   0.000   0.000  -0.008   0.000
  0.007  -0.004  -0.649   0.004   0.000   0.193  -0.001   0.000   0.000   0.001   0.001   0.000   0.000
 -0.002   0.001   0.004  -0.629   0.000  -0.001   0.185   0.000   0.000  -0.006  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.653  -0.000   0.000   0.195  -0.007  -0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.027   0.000   0.000  -0.007   0.022  -0.000   0.000  -0.002   0.000
 -0.000  -0.000  -0.003   0.025   0.000   0.001  -0.006  -0.000   0.000   0.005   0.003   0.000  -0.000
 -0.002   0.000  -0.002   0.001   0.000   0.001  -0.000   0.000   0.000   0.003   0.022   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.008   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0099: real time    0.0099
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1105: real time    0.1105
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.89055    -7.89055    -7.89055
  Ewald    -216.76132  -218.28689  -221.02593     0.00000     0.06430    -0.00000
  Hartree     7.29409     6.88692     6.83787    -0.00000     0.06199    -0.00000
  E(xc)     -79.92730   -79.92575   -79.91927     0.00000     0.00632     0.00000
  Local     -98.37532   -96.50392   -94.78269    -0.00000    -0.18102    -0.00000
  n-local   330.13898   330.05805   330.01031    -0.30300    -0.03373    -1.51578
  augment   -68.36688   -68.37565   -68.45327    -0.00000     0.00568     0.00000
  Kinetic   133.77945   133.90810   134.58031     0.81516    -0.02250     0.04845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10886    -0.12969    -0.64322     0.00000    -0.09896     0.00000
  in kB      -1.44323    -1.71936    -8.52732     0.00000    -1.31196     0.00000
  external pressure =       -3.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.85
      direct lattice vectors                 reciprocal lattice vectors
     4.414263397  0.000000000  0.000000000     0.226538362  0.000000000  0.000000000
     0.000000000  4.370789165 -0.431368755     0.000000000  0.226456710 -0.023658331
     0.000000000  0.647714182  6.199897214     0.000000000  0.015756124  0.159646927

  length of vectors
     4.414263397  4.392024240  6.233639317     0.226538362  0.227689170  0.160422556


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.312E-13 0.258E+01 0.190E+00   -.469E-14 -.390E+01 0.310E-01   0.347E-17 0.132E+01 -.274E+00   -.116E-14 -.941E-04 -.843E-04
   -.146E-13 -.130E+01 0.127E+01   0.485E-14 0.150E+01 -.158E+01   0.000E+00 -.646E-01 0.330E+00   0.161E-14 0.782E-04 -.701E-04
   -.352E-13 0.130E+01 -.127E+01   0.501E-14 -.150E+01 0.158E+01   0.000E+00 0.646E-01 -.330E+00   -.172E-14 -.782E-04 0.701E-04
   -.155E-13 -.258E+01 -.190E+00   -.590E-14 0.390E+01 -.310E-01   -.347E-17 -.132E+01 0.274E+00   0.114E-14 0.941E-04 0.843E-04
 -----------------------------------------------------------------------------------------------
   -.966E-13 0.162E-05 0.157E-04   -.727E-15 -.178E-14 -.215E-15   0.000E+00 -.222E-15 0.000E+00   -.134E-15 -.358E-11 0.237E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31070      3.65434      4.38314         0.000000     -0.002102     -0.053153
      1.10357      1.39175      4.52620        -0.000000      0.138110      0.017986
      3.31070      3.62675      1.24233         0.000000     -0.138110     -0.017986
      1.10357      1.36417      1.38538         0.000000      0.002102      0.053153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.34859435 eV

  energy  without entropy=      -16.35151940  energy(sigma->0) =      -16.34956937
 
 d Force = 0.2921131E-02[ 0.285E-02, 0.299E-02]  d Energy = 0.5335409E-02-0.241E-02
 d Force = 0.3710229E-01[ 0.308E-01, 0.434E-01]  d Ewald  = 0.7536736E+00-0.717E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.5305: real time    4.5732


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0084
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9005: real time    0.9015
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9151: real time    0.9216

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.5233244E-02  (-0.5433270E-01)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1839645 magnetization 

 Broyden mixing:
  rms(total) = 0.26533E-01    rms(broyden)= 0.26531E-01
  rms(prec ) = 0.44928E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94423676
  Ewald energy   TEWEN  =      -657.60078186
  -Hartree energ DENC   =       -21.03952152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.56483432
  PAW double counting   =      1124.51670973     -908.88031020
  entropy T*S    EENTRO =         0.00422724
  eigenvalues    EBANDS =        38.35213736
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35382679 eV

  energy without entropy =      -16.35805403  energy(sigma->0) =      -16.35523587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9430: real time    0.9441
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9566: real time    0.9669

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.1055227E-02  (-0.2015094E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1817192 magnetization 

 Broyden mixing:
  rms(total) = 0.16812E-01    rms(broyden)= 0.16812E-01
  rms(prec ) = 0.28772E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4327
  1.4327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94423676
  Ewald energy   TEWEN  =      -657.60078186
  -Hartree energ DENC   =       -20.92709515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.55119344
  PAW double counting   =      1127.89659543     -912.26148363
  entropy T*S    EENTRO =         0.00424011
  eigenvalues    EBANDS =        38.22628972
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35488202 eV

  energy without entropy =      -16.35912213  energy(sigma->0) =      -16.35629539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9730: real time    0.9750
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9869: real time    0.9978

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.4601860E-03  (-0.1005273E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1851010 magnetization 

 Broyden mixing:
  rms(total) = 0.45111E-02    rms(broyden)= 0.45111E-02
  rms(prec ) = 0.75683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6026
  0.9912  2.2141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94423676
  Ewald energy   TEWEN  =      -657.60078186
  -Hartree energ DENC   =       -20.79625815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53071429
  PAW double counting   =      1135.76351620     -920.12930116
  entropy T*S    EENTRO =         0.00424860
  eigenvalues    EBANDS =        38.07632203
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35442183 eV

  energy without entropy =      -16.35867043  energy(sigma->0) =      -16.35583803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0172
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9653: real time    0.9665
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9794: real time    0.9957

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.7503431E-05  (-0.8444535E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1860557 magnetization 

 Broyden mixing:
  rms(total) = 0.24523E-02    rms(broyden)= 0.24523E-02
  rms(prec ) = 0.27601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9528
  1.0015  2.4957  2.3613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94423676
  Ewald energy   TEWEN  =      -657.60078186
  -Hartree energ DENC   =       -20.76243546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52461978
  PAW double counting   =      1136.21833479     -920.58659395
  entropy T*S    EENTRO =         0.00425065
  eigenvalues    EBANDS =        38.03888449
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35441433 eV

  energy without entropy =      -16.35866498  energy(sigma->0) =      -16.35583121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6884: real time    0.6896
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6931: real time    0.7030

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2067611E-05  (-0.4789223E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1860557 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94423676
  Ewald energy   TEWEN  =      -657.60078186
  -Hartree energ DENC   =       -20.76303011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52409489
  PAW double counting   =      1133.77342403     -918.14446337
  entropy T*S    EENTRO =         0.00425162
  eigenvalues    EBANDS =        38.04173139
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35441640 eV

  energy without entropy =      -16.35866802  energy(sigma->0) =      -16.35583361


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8677       2 -85.8874       3 -85.8874       4 -85.8677
 
 
 
 E-fermi :   7.0415     XC(G=0):  -9.6011     alpha+bet :-11.9294


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2738      2.00000
      2      -2.8839      2.00000
      3      -0.2993      2.00000
      4       1.5280      2.00000
      5       2.3916      2.00000
      6       3.5617      2.00000
      7       3.6806      2.00000
      8       5.3495      2.00000
      9       5.4687      2.00000
     10       5.5704      2.00000
     11       9.2778     -0.00000
     12      10.2970     -0.00000
     13      10.3550     -0.00000
     14      10.4172     -0.00000
     15      11.5080     -0.00000
     16      11.7188     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1606      2.00000
      2      -2.7696      2.00000
      3      -0.7043      2.00000
      4       1.6115      2.00000
      5       1.9489      2.00000
      6       3.7661      2.00000
      7       3.8315      2.00000
      8       5.3026      2.00000
      9       5.5558      2.00000
     10       5.8890      2.00000
     11       9.5005     -0.00000
     12       9.6850     -0.00000
     13       9.8708     -0.00000
     14      10.4118     -0.00000
     15      11.3991     -0.00000
     16      11.5709     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8233      2.00000
      2      -2.4282      2.00000
      3      -1.6029      2.00000
      4       0.9042      2.00000
      5       1.9825      2.00000
      6       4.1424      2.00000
      7       4.4290      2.00000
      8       4.7270      2.00000
      9       6.0055      2.00000
     10       6.6855      2.03040
     11       8.2302     -0.00000
     12       8.4436     -0.00000
     13      10.2129     -0.00000
     14      10.7073     -0.00000
     15      10.7290     -0.00000
     16      11.0792     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2698      2.00000
      2      -2.6021      2.00000
      3      -1.8658      2.00000
      4      -0.1492      2.00000
      5       2.4936      2.00000
      6       3.9548      2.00000
      7       4.8078      2.00000
      8       5.1823      2.00000
      9       6.7212      2.04600
     10       6.9207      1.84372
     11       7.2006      0.02224
     12       7.5596     -0.00153
     13       8.9068     -0.00000
     14       9.5959     -0.00000
     15      11.1981     -0.00000
     16      12.0321     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5173      2.00000
      2      -3.5173      2.00000
      3      -1.0961      2.00000
      4      -1.0961      2.00000
      5       3.1728      2.00000
      6       3.1728      2.00000
      7       5.7003      2.00000
      8       5.7003      2.00000
      9       6.1514      2.00000
     10       6.1514      2.00000
     11       7.6860     -0.00005
     12       7.6860     -0.00005
     13       8.5529     -0.00000
     14       8.5529     -0.00000
     15      11.7437     -0.00000
     16      11.7437     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1616      2.00000
      2      -2.7708      2.00000
      3      -0.7070      2.00000
      4       1.6112      2.00000
      5       1.9482      2.00000
      6       3.7002      2.00000
      7       3.9043      2.00000
      8       5.3139      2.00000
      9       5.6119      2.00000
     10       5.8319      2.00000
     11       9.5460     -0.00000
     12       9.5835     -0.00000
     13       9.9364     -0.00000
     14      10.4099     -0.00000
     15      11.3431     -0.00000
     16      11.4694     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0496      2.00000
      2      -2.6573      2.00000
      3      -0.9702      2.00000
      4       1.5515      2.00000
      5       1.8148      2.00000
      6       3.1717      2.00000
      7       4.7604      2.00000
      8       5.0273      2.00000
      9       5.1669      2.00000
     10       6.7902      2.07061
     11       8.1198     -0.00000
     12      10.1399     -0.00000
     13      10.2399     -0.00000
     14      10.5056     -0.00000
     15      10.6287     -0.00000
     16      10.9203     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7164      2.00000
      2      -2.3191      2.00000
      3      -1.6739      2.00000
      4       0.8343      2.00000
      5       2.0799      2.00000
      6       3.0662      2.00000
      7       4.6468      2.00000
      8       5.0249      2.00000
      9       5.7764      2.00000
     10       6.6413      2.01592
     11       7.8960     -0.00000
     12       8.8015     -0.00000
     13      10.0615     -0.00000
     14      10.6266     -0.00000
     15      10.8050     -0.00000
     16      11.3735     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1722      2.00000
      2      -2.5700      2.00000
      3      -1.7645      2.00000
      4      -0.1099      2.00000
      5       2.5766      2.00000
      6       3.4609      2.00000
      7       3.9601      2.00000
      8       5.3012      2.00000
      9       5.5077      2.00000
     10       6.8020      2.07069
     11       7.4478     -0.01442
     12       8.9634     -0.00000
     13       8.9979     -0.00000
     14      10.7477     -0.00000
     15      11.1749     -0.00000
     16      11.2026     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4400      2.00000
      2      -3.4400      2.00000
      3      -1.0130      2.00000
      4      -1.0130      2.00000
      5       3.2280      2.00000
      6       3.2280      2.00000
      7       4.2354      2.00000
      8       4.2354      2.00000
      9       6.3420      2.00001
     10       6.3420      2.00001
     11       7.8449     -0.00000
     12       7.8449     -0.00000
     13      10.0425     -0.00000
     14      10.0425     -0.00000
     15      11.2380     -0.00000
     16      11.2380     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8278      2.00000
      2      -2.4335      2.00000
      3      -1.6055      2.00000
      4       0.9013      2.00000
      5       1.9800      2.00000
      6       4.1122      2.00000
      7       4.4926      2.00000
      8       4.7287      2.00000
      9       6.0372      2.00000
     10       6.6754      2.02655
     11       8.2257     -0.00000
     12       8.4677     -0.00000
     13      10.2103     -0.00000
     14      10.7084     -0.00000
     15      10.7167     -0.00000
     16      11.0822     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7199      2.00000
      2      -2.3232      2.00000
      3      -1.6753      2.00000
      4       0.8328      2.00000
      5       2.0779      2.00000
      6       3.0699      2.00000
      7       4.6495      2.00000
      8       5.0391      2.00000
      9       5.7932      2.00000
     10       6.6408      2.01580
     11       7.9096     -0.00000
     12       8.8004     -0.00000
     13      10.0666     -0.00000
     14      10.5929     -0.00000
     15      10.7991     -0.00000
     16      11.3740     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4012      2.00000
      2      -1.9976      2.00000
      3      -1.9603      2.00000
      4       0.5380      2.00000
      5       2.3641      2.00000
      6       2.3777      2.00000
      7       4.2935      2.00000
      8       4.4220      2.00000
      9       5.1002      2.00000
     10       7.2385     -0.04697
     11       7.3102     -0.06724
     12       9.4315     -0.00000
     13       9.9535     -0.00000
     14      10.9766     -0.00000
     15      11.1758     -0.00000
     16      12.2952     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8904      2.00000
      2      -2.5282      2.00000
      3      -1.4711      2.00000
      4      -0.0530      2.00000
      5       2.3303      2.00000
      6       2.8133      2.00000
      7       3.8209      2.00000
      8       3.9397      2.00000
      9       4.3397      2.00000
     10       5.9575      2.00000
     11       8.6164     -0.00000
     12       9.8176     -0.00000
     13      10.6719     -0.00000
     14      10.8107     -0.00000
     15      10.9141     -0.00000
     16      11.9218     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2324      2.00000
      2      -3.2324      2.00000
      3      -0.7886      2.00000
      4      -0.7886      2.00000
      5       2.8635      2.00000
      6       2.8635      2.00000
      7       3.3715      2.00000
      8       3.3715      2.00000
      9       4.9469      2.00000
     10       4.9469      2.00000
     11       9.7898     -0.00000
     12       9.7898     -0.00000
     13      10.1671     -0.00000
     14      10.1671     -0.00000
     15      11.9443     -0.00000
     16      11.9443     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2829      2.00000
      2      -2.5975      2.00000
      3      -1.8801      2.00000
      4      -0.1441      2.00000
      5       2.4859      2.00000
      6       3.9592      2.00000
      7       4.7855      2.00000
      8       5.2561      2.00000
      9       6.7252      2.04781
     10       6.9091      1.89188
     11       7.2527     -0.05996
     12       7.5889     -0.00075
     13       8.8939     -0.00000
     14       9.6252     -0.00000
     15      11.1535     -0.00000
     16      11.5551     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1841      2.00000
      2      -2.5651      2.00000
      3      -1.7777      2.00000
      4      -0.1043      2.00000
      5       2.5699      2.00000
      6       3.4657      2.00000
      7       3.9647      2.00000
      8       5.3224      2.00000
      9       5.5245      2.00000
     10       6.8105      2.06927
     11       7.4757     -0.00886
     12       8.9676     -0.00000
     13       9.0194     -0.00000
     14      10.7046     -0.00000
     15      11.1564     -0.00000
     16      11.2075     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8985      2.00000
      2      -2.5233      2.00000
      3      -1.4803      2.00000
      4      -0.0473      2.00000
      5       2.3303      2.00000
      6       2.8087      2.00000
      7       3.8321      2.00000
      8       3.9426      2.00000
      9       4.3403      2.00000
     10       5.9699      2.00000
     11       8.6277     -0.00000
     12       9.8084     -0.00000
     13      10.6734     -0.00000
     14      10.8292     -0.00000
     15      10.9132     -0.00000
     16      11.9360     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4662      2.00000
      2      -2.6284      2.00000
      3      -1.0269      2.00000
      4      -0.1486      2.00000
      5       1.7800      2.00000
      6       2.6578      2.00000
      7       3.1577      2.00000
      8       3.7213      2.00000
      9       3.8432      2.00000
     10       4.7493      2.00000
     11       9.3253     -0.00000
     12       9.9564     -0.00000
     13      10.2841     -0.00000
     14      11.9508     -0.00000
     15      12.0761     -0.00000
     16      12.4215     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9841      2.00000
      2      -2.9841      2.00000
      3      -0.5190      2.00000
      4      -0.5190      2.00000
      5       1.9177      2.00000
      6       1.9177      2.00000
      7       3.5259      2.00000
      8       3.5259      2.00000
      9       3.9432      2.00000
     10       3.9432      2.00000
     11       9.3967     -0.00000
     12       9.3967     -0.00000
     13      11.5387     -0.00000
     14      11.5387     -0.00000
     15      12.3914     -0.00000
     16      12.3914     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6656      2.00000
      2      -3.3774      2.00000
      3      -1.2550      2.00000
      4      -0.9470      2.00000
      5       3.0656      2.00000
      6       3.2763      2.00000
      7       5.5524      2.00000
      8       5.9119      2.00000
      9       6.1175      2.00000
     10       6.2285      2.00000
     11       7.5098     -0.00456
     12       7.8962     -0.00000
     13       8.5237     -0.00000
     14       8.6018     -0.00000
     15      11.4907     -0.00000
     16      11.7061     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5823      2.00000
      2      -3.3047      2.00000
      3      -1.1661      2.00000
      4      -0.8679      2.00000
      5       3.1268      2.00000
      6       3.3264      2.00000
      7       4.1238      2.00000
      8       4.3756      2.00000
      9       6.2266      2.00000
     10       6.5043      2.00097
     11       7.7609     -0.00000
     12       7.9567     -0.00000
     13       9.9859     -0.00000
     14      10.1474     -0.00000
     15      11.0722     -0.00000
     16      11.2726     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3538      2.00000
      2      -3.1147      2.00000
      3      -0.9214      2.00000
      4      -0.6600      2.00000
      5       2.7613      2.00000
      6       2.9797      2.00000
      7       3.2894      2.00000
      8       3.4517      2.00000
      9       4.8329      2.00000
     10       5.0773      2.00000
     11       9.7339     -0.00000
     12       9.8885     -0.00000
     13      10.0774     -0.00000
     14      10.2358     -0.00000
     15      11.9156     -0.00000
     16      12.0179     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0601      2.00000
      2      -2.9088      2.00000
      3      -0.6046      2.00000
      4      -0.4341      2.00000
      5       1.8490      2.00000
      6       1.9897      2.00000
      7       3.4829      2.00000
      8       3.5704      2.00000
      9       3.8586      2.00000
     10       4.0292      2.00000
     11       9.3483     -0.00000
     12       9.4432     -0.00000
     13      11.5080     -0.00000
     14      11.5889     -0.00000
     15      12.3476     -0.00000
     16      12.4393     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8637      2.00000
      2      -2.8637      2.00000
      3      -0.3895      2.00000
      4      -0.3895      2.00000
      5       1.5725      2.00000
      6       1.5725      2.00000
      7       3.5145      2.00000
      8       3.5145      2.00000
      9       3.6389      2.00000
     10       3.6389      2.00000
     11       9.1152     -0.00000
     12       9.1152     -0.00000
     13      12.3575     -0.00000
     14      12.3575     -0.00000
     15      12.4484     -0.00000
     16      12.4484     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1301      2.00000
      2      -3.2907      2.00000
      3      -0.1511      2.00000
      4       1.8409      2.00000
      5       2.3154      2.00000
      6       3.6958      2.00000
      7       3.7176      2.00000
      8       5.1241      2.00000
      9       5.2073      2.00000
     10       6.4839      2.00058
     11       8.7150     -0.00000
     12       9.3836     -0.00000
     13      10.4888     -0.00000
     14      10.5403     -0.00000
     15      11.2053     -0.00000
     16      11.7772     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0169      2.00000
      2      -3.1768      2.00000
      3      -0.5572      2.00000
      4       1.4087      2.00000
      5       2.4046      2.00000
      6       3.8409      2.00000
      7       3.9675      2.00000
      8       5.2776      2.00000
      9       5.5047      2.00000
     10       6.3113      2.00000
     11       8.8118     -0.00000
     12       9.6272     -0.00000
     13       9.8406     -0.00000
     14       9.9817     -0.00000
     15      11.1804     -0.00000
     16      11.4291     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6795      2.00000
      2      -2.8369      2.00000
      3      -1.4574      2.00000
      4       0.4557      2.00000
      5       2.7177      2.00000
      6       4.2338      2.00000
      7       4.5650      2.00000
      8       5.4561      2.00000
      9       5.7490      2.00000
     10       6.4529      2.00026
     11       8.3644     -0.00000
     12       8.5405     -0.00000
     13       9.1849     -0.00000
     14       9.9543     -0.00000
     15      10.3666     -0.00000
     16      11.1172     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1259      2.00000
      2      -2.4574      2.00000
      3      -2.2777      2.00000
      4      -0.5792      2.00000
      5       3.2335      2.00000
      6       4.6213      2.00000
      7       5.0178      2.00000
      8       5.3173      2.00000
      9       6.4576      2.00029
     10       7.0468      0.95552
     11       7.1866      0.06332
     12       7.3590     -0.04731
     13       8.6018     -0.00000
     14       9.2113     -0.00000
     15       9.7142     -0.00000
     16      11.0835     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -3.3731      2.00000
      3      -1.5145      2.00000
      4      -1.5145      2.00000
      5       3.9112      2.00000
      6       3.9112      2.00000
      7       5.8407      2.00000
      8       5.8407      2.00000
      9       6.2838      2.00000
     10       6.2838      2.00000
     11       7.4022     -0.02859
     12       7.4022     -0.02859
     13       8.1714     -0.00000
     14       8.1714     -0.00000
     15      10.3671     -0.00000
     16      10.3671     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0153      2.00000
      2      -3.1840      2.00000
      3      -0.5684      2.00000
      4       1.4283      2.00000
      5       2.4178      2.00000
      6       3.8371      2.00000
      7       3.9897      2.00000
      8       5.3444      2.00000
      9       5.4010      2.00000
     10       6.3103      2.00000
     11       8.7938     -0.00000
     12       9.6745     -0.00000
     13       9.7041     -0.00000
     14      10.0536     -0.00000
     15      11.2597     -0.00000
     16      11.2868     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9033      2.00000
      2      -3.0710      2.00000
      3      -0.8295      2.00000
      4       1.1414      2.00000
      5       2.5194      2.00000
      6       3.2651      2.00000
      7       4.7716      2.00000
      8       4.8957      2.00000
      9       5.8544      2.00000
     10       6.6294      2.01307
     11       8.2292     -0.00000
     12       8.9145     -0.00000
     13       9.9655     -0.00000
     14      10.2579     -0.00000
     15      10.7572     -0.00000
     16      11.2820     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5702      2.00000
      2      -2.7345      2.00000
      3      -1.5301      2.00000
      4       0.3905      2.00000
      5       2.8265      2.00000
      6       3.1651      2.00000
      7       4.7453      2.00000
      8       5.4262      2.00000
      9       5.9379      2.00000
     10       6.7605      2.06317
     11       7.5884     -0.00076
     12       8.4918     -0.00000
     13       9.2475     -0.00000
     14      10.2318     -0.00000
     15      10.9717     -0.00000
     16      11.5067     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0260      2.00000
      2      -2.4247      2.00000
      3      -2.1831      2.00000
      4      -0.5440      2.00000
      5       3.3230      2.00000
      6       3.5626      2.00000
      7       4.7126      2.00000
      8       5.2655      2.00000
      9       5.4256      2.00000
     10       6.9437      1.72826
     11       7.1704      0.12220
     12       8.6242     -0.00000
     13       9.0936     -0.00000
     14       9.7734     -0.00000
     15      10.7078     -0.00000
     16      10.9172     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2940      2.00000
      2      -3.2940      2.00000
      3      -1.4375      2.00000
      4      -1.4375      2.00000
      5       3.9479      2.00000
      6       3.9479      2.00000
      7       4.3876      2.00000
      8       4.3876      2.00000
      9       6.0676      2.00000
     10       6.0676      2.00000
     11       7.9958     -0.00000
     12       7.9958     -0.00000
     13       9.6429     -0.00000
     14       9.6429     -0.00000
     15      10.3818     -0.00000
     16      10.3818     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6790      2.00000
      2      -2.8539      2.00000
      3      -1.4715      2.00000
      4       0.4814      2.00000
      5       2.7397      2.00000
      6       4.2522      2.00000
      7       4.5856      2.00000
      8       5.4018      2.00000
      9       5.7615      2.00000
     10       6.4510      2.00024
     11       8.3463     -0.00000
     12       8.5591     -0.00000
     13       9.1280     -0.00000
     14       9.9573     -0.00000
     15      10.4259     -0.00000
     16      11.1879     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5711      2.00000
      2      -2.7444      2.00000
      3      -1.5395      2.00000
      4       0.4090      2.00000
      5       2.8377      2.00000
      6       3.1843      2.00000
      7       4.7116      2.00000
      8       5.4062      2.00000
      9       5.9590      2.00000
     10       6.7620      2.06372
     11       7.6133     -0.00040
     12       8.4858     -0.00000
     13       9.2234     -0.00000
     14      10.1993     -0.00000
     15      10.9932     -0.00000
     16      11.5110     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2525      2.00000
      2      -2.4202      2.00000
      3      -1.8206      2.00000
      4       0.1068      2.00000
      5       2.4761      2.00000
      6       3.1243      2.00000
      7       4.0364      2.00000
      8       5.1626      2.00000
      9       5.2401      2.00000
     10       6.9595      1.63397
     11       7.4376     -0.01702
     12       9.1030     -0.00000
     13       9.4962     -0.00000
     14      10.4104     -0.00000
     15      11.3123     -0.00000
     16      11.9579     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7421      2.00000
      2      -2.3832      2.00000
      3      -1.8986      2.00000
      4      -0.4899      2.00000
      5       2.4320      2.00000
      6       3.5443      2.00000
      7       3.9747      2.00000
      8       4.0486      2.00000
      9       4.7433      2.00000
     10       5.6723      2.00000
     11       8.7566     -0.00000
     12       9.8987     -0.00000
     13      10.2276     -0.00000
     14      10.4211     -0.00000
     15      10.9824     -0.00000
     16      11.5059     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0851      2.00000
      2      -3.0851      2.00000
      3      -1.2219      2.00000
      4      -1.2219      2.00000
      5       2.9660      2.00000
      6       2.9660      2.00000
      7       4.1353      2.00000
      8       4.1353      2.00000
      9       4.6914      2.00000
     10       4.6914      2.00000
     11       9.8848     -0.00000
     12       9.8848     -0.00000
     13      10.3225     -0.00000
     14      10.3225     -0.00000
     15      11.1388     -0.00000
     16      11.1388     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1317      2.00000
      2      -2.4641      2.00000
      3      -2.3089      2.00000
      4      -0.5469      2.00000
      5       3.2600      2.00000
      6       4.6225      2.00000
      7       4.9285      2.00000
      8       5.4285      2.00000
      9       6.4436      2.00020
     10       7.0276      1.11768
     11       7.2105     -0.00128
     12       7.3753     -0.03986
     13       8.6354     -0.00000
     14       9.1815     -0.00000
     15       9.7071     -0.00000
     16      11.1505     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0330      2.00000
      2      -2.4306      2.00000
      3      -2.2077      2.00000
      4      -0.5114      2.00000
      5       3.3404      2.00000
      6       3.5907      2.00000
      7       4.6458      2.00000
      8       5.2514      2.00000
      9       5.4566      2.00000
     10       6.9545      1.66479
     11       7.1773      0.09537
     12       8.6428     -0.00000
     13       9.0837     -0.00000
     14       9.6976     -0.00000
     15      10.8049     -0.00000
     16      11.0114     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7477      2.00000
      2      -2.3857      2.00000
      3      -1.9135      2.00000
      4      -0.4653      2.00000
      5       2.4455      2.00000
      6       3.5543      2.00000
      7       3.9836      2.00000
      8       4.0045      2.00000
      9       4.7352      2.00000
     10       5.6787      2.00000
     11       8.7605     -0.00000
     12       9.8731     -0.00000
     13      10.2037     -0.00000
     14      10.5224     -0.00000
     15      10.9616     -0.00000
     16      11.5635     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3164      2.00000
      2      -2.4857      2.00000
      3      -1.4645      2.00000
      4      -0.5790      2.00000
      5       1.8824      2.00000
      6       2.7628      2.00000
      7       3.4553      2.00000
      8       3.9350      2.00000
      9       4.4658      2.00000
     10       4.6278      2.00000
     11       9.7933     -0.00000
     12      10.0317     -0.00000
     13      10.3943     -0.00000
     14      10.9855     -0.00000
     15      11.3837     -0.00000
     16      12.0868     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8368      2.00000
      2      -2.8368      2.00000
      3      -0.9582      2.00000
      4      -0.9582      2.00000
      5       2.0223      2.00000
      6       2.0223      2.00000
      7       3.6382      2.00000
      8       3.6382      2.00000
      9       4.3464      2.00000
     10       4.3464      2.00000
     11       9.8170     -0.00000
     12       9.8170     -0.00000
     13      10.9904     -0.00000
     14      10.9904     -0.00000
     15      11.7420     -0.00000
     16      11.7420     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5220      2.00000
      2      -3.2328      2.00000
      3      -1.6712      2.00000
      4      -1.3664      2.00000
      5       3.7913      2.00000
      6       4.0287      2.00000
      7       5.6873      2.00000
      8       6.0482      2.00000
      9       6.2587      2.00000
     10       6.3697      2.00002
     11       7.2342     -0.04172
     12       7.6160     -0.00037
     13       8.1032     -0.00000
     14       8.2080     -0.00000
     15      10.2318     -0.00000
     16      10.5119     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4386      2.00000
      2      -3.1600      2.00000
      3      -1.5843      2.00000
      4      -1.2897      2.00000
      5       3.8304      2.00000
      6       4.0539      2.00000
      7       4.2900      2.00000
      8       4.5374      2.00000
      9       5.9192      2.00000
     10       6.1907      2.00000
     11       7.8925     -0.00000
     12       8.0869     -0.00000
     13       9.5866     -0.00000
     14       9.7675     -0.00000
     15      10.3046     -0.00000
     16      10.5558     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.2098      2.00000
      2      -2.9697      2.00000
      3      -1.3451      2.00000
      4      -1.0885      2.00000
      5       2.8770      2.00000
      6       3.0952      2.00000
      7       4.0233      2.00000
      8       4.1918      2.00000
      9       4.5797      2.00000
     10       4.7943      2.00000
     11       9.8257     -0.00000
     12       9.9319     -0.00000
     13      10.2495     -0.00000
     14      10.4077     -0.00000
     15      11.1533     -0.00000
     16      11.3205     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9155      2.00000
      2      -2.7636      2.00000
      3      -1.0350      2.00000
      4      -0.8694      2.00000
      5       1.9614      2.00000
      6       2.1020      2.00000
      7       3.5441      2.00000
      8       3.6841      2.00000
      9       4.2987      2.00000
     10       4.3951      2.00000
     11       9.7859     -0.00000
     12       9.8957     -0.00000
     13      10.9635     -0.00000
     14      11.0701     -0.00000
     15      11.7028     -0.00000
     16      11.7640     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7186      2.00000
      2      -2.7186      2.00000
      3      -0.8241      2.00000
      4      -0.8241      2.00000
      5       1.6774      2.00000
      6       1.6774      2.00000
      7       3.2479      2.00000
      8       3.2479      2.00000
      9       4.4104      2.00000
     10       4.4104      2.00000
     11       9.6046     -0.00000
     12       9.6046     -0.00000
     13      11.0725     -0.00000
     14      11.0725     -0.00000
     15      12.4971     -0.00000
     16      12.4971     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1464      2.00000
      2      -2.4445      2.00000
      3      -2.2710      2.00000
      4      -0.6010      2.00000
      5       3.1901      2.00000
      6       4.7192      2.00000
      7       4.9127      2.00000
      8       5.4188      2.00000
      9       6.4716      2.00042
     10       7.0557      0.88035
     11       7.2483     -0.05655
     12       7.3988     -0.02993
     13       8.5845     -0.00000
     14       9.1382     -0.00000
     15       9.8123     -0.00000
     16      10.9894     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0474      2.00000
      2      -2.4116      2.00000
      3      -2.1715      2.00000
      4      -0.5620      2.00000
      5       3.2734      2.00000
      6       3.5758      2.00000
      7       4.7559      2.00000
      8       5.2599      2.00000
      9       5.4821      2.00000
     10       6.9363      1.76835
     11       7.1198      0.39071
     12       8.6861     -0.00000
     13       9.1033     -0.00000
     14       9.8293     -0.00000
     15      10.7354     -0.00000
     16      10.9142     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7610      2.00000
      2      -2.3709      2.00000
      3      -1.8809      2.00000
      4      -0.5029      2.00000
      5       2.4389      2.00000
      6       3.4925      2.00000
      7       4.0020      2.00000
      8       4.0405      2.00000
      9       4.7824      2.00000
     10       5.6285      2.00000
     11       8.7379     -0.00000
     12       9.9496     -0.00000
     13      10.2225     -0.00000
     14      10.5569     -0.00000
     15      10.9907     -0.00000
     16      11.4425     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3270      2.00000
      2      -2.4806      2.00000
      3      -1.4384      2.00000
      4      -0.5914      2.00000
      5       1.8865      2.00000
      6       2.7840      2.00000
      7       3.4459      2.00000
      8       3.8653      2.00000
      9       4.4544      2.00000
     10       4.6425      2.00000
     11       9.8073     -0.00000
     12      10.1192     -0.00000
     13      10.3738     -0.00000
     14      11.0546     -0.00000
     15      11.3438     -0.00000
     16      12.0831     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8417      2.00000
      2      -2.8417      2.00000
      3      -0.9457      2.00000
      4      -0.9457      2.00000
      5       2.0378      2.00000
      6       2.0378      2.00000
      7       3.5891      2.00000
      8       3.5891      2.00000
      9       4.3456      2.00000
     10       4.3456      2.00000
     11       9.8724     -0.00000
     12       9.8724     -0.00000
     13      11.0356     -0.00000
     14      11.0356     -0.00000
     15      11.6997     -0.00000
     16      11.6997     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6891      2.00000
      2      -2.8298      2.00000
      3      -1.4487      2.00000
      4       0.4244      2.00000
      5       2.6901      2.00000
      6       4.2415      2.00000
      7       4.5728      2.00000
      8       5.5242      2.00000
      9       5.7809      2.00000
     10       6.4541      2.00026
     11       8.3771     -0.00000
     12       8.5719     -0.00000
     13       9.2328     -0.00000
     14       9.8983     -0.00000
     15      10.3650     -0.00000
     16      11.1430     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5811      2.00000
      2      -2.7205      2.00000
      3      -1.5200      2.00000
      4       0.3605      2.00000
      5       2.7895      2.00000
      6       3.1790      2.00000
      7       4.7401      2.00000
      8       5.4688      2.00000
      9       5.9440      2.00000
     10       6.7916      2.07073
     11       7.6498     -0.00015
     12       8.4200     -0.00000
     13       9.3021     -0.00000
     14      10.2299     -0.00000
     15      10.9834     -0.00000
     16      11.4646     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2620      2.00000
      2      -2.3976      2.00000
      3      -1.8106      2.00000
      4       0.0824      2.00000
      5       2.4837      2.00000
      6       3.0786      2.00000
      7       4.0190      2.00000
      8       5.2262      2.00000
      9       5.2560      2.00000
     10       6.8932      1.94715
     11       7.4065     -0.02700
     12       9.1640     -0.00000
     13       9.5777     -0.00000
     14      10.4435     -0.00000
     15      11.3012     -0.00000
     16      11.8848     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7504      2.00000
      2      -2.3831      2.00000
      3      -1.8786      2.00000
      4      -0.4895      2.00000
      5       2.4517      2.00000
      6       3.5089      2.00000
      7       3.9814      2.00000
      8       4.0069      2.00000
      9       4.7687      2.00000
     10       5.6115      2.00000
     11       8.7204     -0.00000
     12       9.9689     -0.00000
     13      10.2955     -0.00000
     14      10.5069     -0.00000
     15      10.9330     -0.00000
     16      11.4949     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0907      2.00000
      2      -3.0907      2.00000
      3      -1.2080      2.00000
      4      -1.2080      2.00000
      5       2.9922      2.00000
      6       2.9922      2.00000
      7       4.0871      2.00000
      8       4.0871      2.00000
      9       4.6624      2.00000
     10       4.6624      2.00000
     11       9.8660     -0.00000
     12       9.8660     -0.00000
     13      10.3641     -0.00000
     14      10.3641     -0.00000
     15      11.2104     -0.00000
     16      11.2104     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0205      2.00000
      2      -3.1718      2.00000
      3      -0.5515      2.00000
      4       1.3848      2.00000
      5       2.3900      2.00000
      6       3.8317      2.00000
      7       3.9775      2.00000
      8       5.3541      2.00000
      9       5.4822      2.00000
     10       6.3164      2.00000
     11       8.8276     -0.00000
     12       9.6829     -0.00000
     13       9.7331     -0.00000
     14      10.0685     -0.00000
     15      11.2060     -0.00000
     16      11.3363     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9084      2.00000
      2      -3.0589      2.00000
      3      -0.8177      2.00000
      4       1.1116      2.00000
      5       2.4937      2.00000
      6       3.2722      2.00000
      7       4.7469      2.00000
      8       4.8840      2.00000
      9       5.9351      2.00000
     10       6.6392      2.01540
     11       8.2562     -0.00000
     12       8.9666     -0.00000
     13       9.8943     -0.00000
     14      10.2375     -0.00000
     15      10.7508     -0.00000
     16      11.3137     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5751      2.00000
      2      -2.7228      2.00000
      3      -1.5266      2.00000
      4       0.3821      2.00000
      5       2.8046      2.00000
      6       3.1856      2.00000
      7       4.6780      2.00000
      8       5.4767      2.00000
      9       5.9061      2.00000
     10       6.7928      2.07081
     11       7.6475     -0.00016
     12       8.4161     -0.00000
     13       9.2950     -0.00000
     14      10.1860     -0.00000
     15      11.0274     -0.00000
     16      11.5191     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0304      2.00000
      2      -2.4259      2.00000
      3      -2.1725      2.00000
      4      -0.5407      2.00000
      5       3.3053      2.00000
      6       3.5889      2.00000
      7       4.6790      2.00000
      8       5.2389      2.00000
      9       5.4594      2.00000
     10       6.9096      1.89000
     11       7.0884      0.61494
     12       8.7078     -0.00000
     13       9.0615     -0.00000
     14       9.7984     -0.00000
     15      10.7774     -0.00000
     16      10.9902     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2974      2.00000
      2      -3.2974      2.00000
      3      -1.4292      2.00000
      4      -1.4292      2.00000
      5       3.9344      2.00000
      6       3.9344      2.00000
      7       4.4170      2.00000
      8       4.4170      2.00000
      9       6.0007      2.00000
     10       6.0007      2.00000
     11       7.9528     -0.00000
     12       7.9528     -0.00000
     13       9.7378     -0.00000
     14       9.7378     -0.00000
     15      10.4114     -0.00000
     16      10.4114     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7080      2.00000
      2      -4.0477      2.00000
      3       0.2897      2.00000
      4       0.9993      2.00000
      5       4.0185      2.00000
      6       4.0542      2.00000
      7       4.0788      2.00000
      8       4.5806      2.00000
      9       4.6395      2.00000
     10       6.2724      2.00000
     11       8.3883     -0.00000
     12       9.7401     -0.00000
     13      10.3901     -0.00000
     14      10.6264     -0.00000
     15      10.8663     -0.00000
     16      10.9133     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5947      2.00000
      2      -3.9342      2.00000
      3      -0.1213      2.00000
      4       0.5759      2.00000
      5       4.1280      2.00000
      6       4.1864      2.00000
      7       4.3532      2.00000
      8       4.7326      2.00000
      9       4.9404      2.00000
     10       6.3791      2.00003
     11       8.1368     -0.00000
     12       9.9736     -0.00000
     13      10.2284     -0.00000
     14      10.2502     -0.00000
     15      10.5011     -0.00000
     16      10.5954     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2571      2.00000
      2      -3.5959      2.00000
      3      -1.0277      2.00000
      4      -0.3469      2.00000
      5       4.4490      2.00000
      6       4.5925      2.00000
      7       4.9254      2.00000
      8       5.2047      2.00000
      9       5.5610      2.00000
     10       6.6874      2.03115
     11       7.5057     -0.00497
     12       8.7491     -0.00000
     13       9.0284     -0.00000
     14       9.3430     -0.00000
     15       9.6643     -0.00000
     16       9.6808     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7029      2.00000
      2      -3.0402      2.00000
      3      -2.0314      2.00000
      4      -1.3604      2.00000
      5       4.9582      2.00000
      6       5.2452      2.00000
      7       5.6395      2.00000
      8       5.9360      2.00000
      9       6.1391      2.00000
     10       6.8913      1.95310
     11       7.0913      0.59322
     12       7.4396     -0.01650
     13       7.9148     -0.00000
     14       8.0599     -0.00000
     15       8.4907     -0.00000
     16       8.8504     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9491      2.00000
      2      -2.9491      2.00000
      3      -2.2835      2.00000
      4      -2.2835      2.00000
      5       5.5599      2.00000
      6       5.5599      2.00000
      7       6.2795      2.00000
      8       6.2795      2.00000
      9       6.5416      2.00232
     10       6.5416      2.00232
     11       6.8997      1.92621
     12       6.8997      1.92621
     13       7.4765     -0.00874
     14       7.4765     -0.00874
     15       8.0738     -0.00000
     16       8.0738     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5908      2.00000
      2      -3.9419      2.00000
      3      -0.1403      2.00000
      4       0.5957      2.00000
      5       4.1527      2.00000
      6       4.2228      2.00000
      7       4.3457      2.00000
      8       4.7735      2.00000
      9       4.8707      2.00000
     10       6.3578      2.00001
     11       8.1060     -0.00000
     12      10.0441     -0.00000
     13      10.0768     -0.00000
     14      10.4091     -0.00000
     15      10.4229     -0.00000
     16      10.7019     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4787      2.00000
      2      -3.8294      2.00000
      3      -0.4009      2.00000
      4       0.3183      2.00000
      5       3.6207      2.00000
      6       4.1956      2.00000
      7       4.2643      2.00000
      8       5.2749      2.00000
      9       5.7730      2.00000
     10       6.4612      2.00032
     11       7.9466     -0.00000
     12       8.6380     -0.00000
     13       9.3242     -0.00000
     14      10.1850     -0.00000
     15      10.6565     -0.00000
     16      11.1308     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1454      2.00000
      2      -3.4948      2.00000
      3      -1.1018      2.00000
      4      -0.4123      2.00000
      5       3.5236      2.00000
      6       4.1441      2.00000
      7       4.5711      2.00000
      8       6.2764      2.00000
      9       6.6384      2.01521
     10       6.7328      2.05134
     11       7.2164     -0.01333
     12       7.5783     -0.00098
     13       7.8872     -0.00000
     14       9.6284     -0.00000
     15      10.6344     -0.00000
     16      11.1232     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6008      2.00000
      2      -2.9474      2.00000
      3      -1.9975      2.00000
      4      -1.3280      2.00000
      5       3.9297      2.00000
      6       4.5762      2.00000
      7       5.0384      2.00000
      8       5.8113      2.00000
      9       6.4357      2.00016
     10       6.5605      2.00350
     11       7.2930     -0.07061
     12       7.4072     -0.02673
     13       7.9988     -0.00000
     14       8.8937     -0.00000
     15       9.5722     -0.00000
     16      10.0703     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8680      2.00000
      2      -2.8680      2.00000
      3      -2.2091      2.00000
      4      -2.2091      2.00000
      5       4.6932      2.00000
      6       4.6932      2.00000
      7       5.3035      2.00000
      8       5.3035      2.00000
      9       5.8901      2.00000
     10       5.8901      2.00000
     11       7.8956     -0.00000
     12       7.8956     -0.00000
     13       8.5683     -0.00000
     14       8.5683     -0.00000
     15       8.9900     -0.00000
     16       8.9900     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2519      2.00000
      2      -3.6137      2.00000
      3      -1.0523      2.00000
      4      -0.3199      2.00000
      5       4.4858      2.00000
      6       4.6415      2.00000
      7       4.9735      2.00000
      8       5.1842      2.00000
      9       5.4988      2.00000
     10       6.6449      2.01687
     11       7.4671     -0.01036
     12       8.7229     -0.00000
     13       9.0194     -0.00000
     14       9.3653     -0.00000
     15       9.7273     -0.00000
     16       9.7867     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1439      2.00000
      2      -3.5050      2.00000
      3      -1.1185      2.00000
      4      -0.3930      2.00000
      5       3.5578      2.00000
      6       4.1233      2.00000
      7       4.5830      2.00000
      8       6.2662      2.00000
      9       6.6553      2.01983
     10       6.7024      2.03746
     11       7.2180     -0.01646
     12       7.5709     -0.00117
     13       7.8782     -0.00000
     14       9.7065     -0.00000
     15      10.5812     -0.00000
     16      11.1926     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8251      2.00000
      2      -3.1837      2.00000
      3      -1.3955      2.00000
      4      -0.6923      2.00000
      5       2.8394      2.00000
      6       3.4328      2.00000
      7       4.8367      2.00000
      8       5.6167      2.00000
      9       6.2924      2.00000
     10       6.9029      1.91479
     11       7.1284      0.33638
     12       7.7907     -0.00000
     13       8.5292     -0.00000
     14       9.4636     -0.00000
     15      11.6911     -0.00000
     16      11.9115     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3144      2.00000
      2      -2.6677      2.00000
      3      -1.9554      2.00000
      4      -1.2798      2.00000
      5       2.7992      2.00000
      6       3.4275      2.00000
      7       4.2913      2.00000
      8       4.9030      2.00000
      9       5.4847      2.00000
     10       6.5265      2.00164
     11       7.5680     -0.00126
     12       8.5994     -0.00000
     13       9.4185     -0.00000
     14       9.7878     -0.00000
     15      11.3830     -0.00000
     16      11.7842     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6570      2.00000
      2      -2.6570      2.00000
      3      -2.0001      2.00000
      4      -2.0001      2.00000
      5       3.3427      2.00000
      6       3.3427      2.00000
      7       3.9935      2.00000
      8       3.9935      2.00000
      9       5.9708      2.00000
     10       5.9708      2.00000
     11       8.1408     -0.00000
     12       8.1408     -0.00000
     13      10.4149     -0.00000
     14      10.4149     -0.00000
     15      10.8871     -0.00000
     16      10.8871     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7021      2.00000
      2      -3.0728      2.00000
      3      -2.0475      2.00000
      4      -1.3264      2.00000
      5       5.0029      2.00000
      6       5.3218      2.00000
      7       5.6860      2.00000
      8       5.8581      2.00000
      9       6.0737      2.00000
     10       6.9073      1.89887
     11       7.0529      0.90363
     12       7.4061     -0.02715
     13       7.9004     -0.00000
     14       8.0411     -0.00000
     15       8.5888     -0.00000
     16       8.9690     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6034      2.00000
      2      -2.9727      2.00000
      3      -2.0131      2.00000
      4      -1.2940      2.00000
      5       3.9798      2.00000
      6       4.5339      2.00000
      7       5.0615      2.00000
      8       5.8403      2.00000
      9       6.4049      2.00006
     10       6.5348      2.00199
     11       7.2532     -0.06031
     12       7.3886     -0.03408
     13       8.0140     -0.00000
     14       9.0134     -0.00000
     15       9.5248     -0.00000
     16      10.1876     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3178      2.00000
      2      -2.6826      2.00000
      3      -1.9648      2.00000
      4      -1.2546      2.00000
      5       2.8246      2.00000
      6       3.3944      2.00000
      7       4.3071      2.00000
      8       4.9081      2.00000
      9       5.4950      2.00000
     10       6.4852      2.00060
     11       7.5404     -0.00238
     12       8.6273     -0.00000
     13       9.4371     -0.00000
     14       9.8408     -0.00000
     15      11.3441     -0.00000
     16      11.8230     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8862      2.00000
      2      -2.2415      2.00000
      3      -2.0595      2.00000
      4      -1.3708      2.00000
      5       2.2503      2.00000
      6       2.8415      2.00000
      7       3.1426      2.00000
      8       3.7847      2.00000
      9       5.7718      2.00000
     10       6.4035      2.00006
     11       7.9184     -0.00000
     12       8.6430     -0.00000
     13      10.9234     -0.00000
     14      11.4144     -0.00000
     15      11.5031     -0.00000
     16      12.1684     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4073      2.00000
      2      -2.4073      2.00000
      3      -1.7446      2.00000
      4      -1.7446      2.00000
      5       2.3932      2.00000
      6       2.3932      2.00000
      7       3.0155      2.00000
      8       3.0155      2.00000
      9       6.1401      2.00000
     10       6.1401      2.00000
     11       8.3333     -0.00000
     12       8.3333     -0.00000
     13      11.5414     -0.00000
     14      11.5414     -0.00000
     15      12.1152     -0.00000
     16      12.1152     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0999      2.00000
      2      -2.8077      2.00000
      3      -2.4357      2.00000
      4      -2.1384      2.00000
      5       5.4631      2.00000
      6       5.7108      2.00000
      7       6.0733      2.00000
      8       6.4359      2.00016
      9       6.6375      2.01498
     10       6.6501      2.01831
     11       6.7090      2.04039
     12       7.0199      1.18150
     13       7.3726     -0.04105
     14       7.4512     -0.01363
     15       8.0259     -0.00000
     16       8.2644     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0160      2.00000
      2      -2.7344      2.00000
      3      -2.3511      2.00000
      4      -2.0642      2.00000
      5       4.6169      2.00000
      6       4.8687      2.00000
      7       5.1820      2.00000
      8       5.3455      2.00000
      9       5.8147      2.00000
     10       5.9594      2.00000
     11       7.7871     -0.00000
     12       7.9501     -0.00000
     13       8.5067     -0.00000
     14       8.6223     -0.00000
     15       8.9982     -0.00000
     16       9.1879     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7860      2.00000
      2      -2.5429      2.00000
      3      -2.1185      2.00000
      4      -1.8700      2.00000
      5       3.2644      2.00000
      6       3.4853      2.00000
      7       3.8564      2.00000
      8       4.0768      2.00000
      9       5.8519      2.00000
     10       6.0534      2.00000
     11       8.0473     -0.00000
     12       8.2647     -0.00000
     13      10.3194     -0.00000
     14      10.4719     -0.00000
     15      10.8980     -0.00000
     16      11.0520     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4895      2.00000
      2      -2.3352      2.00000
      3      -1.8177      2.00000
      4      -1.6591      2.00000
      5       2.3382      2.00000
      6       2.4807      2.00000
      7       2.9244      2.00000
      8       3.0698      2.00000
      9       6.0645      2.00000
     10       6.1888      2.00000
     11       8.2823     -0.00000
     12       8.4172     -0.00000
     13      11.5339     -0.00000
     14      11.6441     -0.00000
     15      12.0617     -0.00000
     16      12.1357     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2905      2.00000
      2      -2.2905      2.00000
      3      -1.6142      2.00000
      4      -1.6142      2.00000
      5       2.0484      2.00000
      6       2.0484      2.00000
      7       2.6308      2.00000
      8       2.6308      2.00000
      9       6.2090      2.00000
     10       6.2090      2.00000
     11       8.4341     -0.00000
     12       8.4341     -0.00000
     13      11.3153     -0.00000
     14      11.3153     -0.00000
     15      12.8338      0.00000
     16      12.8338      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7303      2.00000
      2      -3.0351      2.00000
      3      -2.0046      2.00000
      4      -1.3840      2.00000
      5       4.8992      2.00000
      6       5.2925      2.00000
      7       5.6718      2.00000
      8       5.8944      2.00000
      9       6.1587      2.00000
     10       6.9892      1.42659
     11       7.1485      0.22285
     12       7.4564     -0.01249
     13       7.9783     -0.00000
     14       7.9909     -0.00000
     15       8.5097     -0.00000
     16       8.7974     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6310      2.00000
      2      -2.9357      2.00000
      3      -1.9731      2.00000
      4      -1.3477      2.00000
      5       3.9563      2.00000
      6       4.5656      2.00000
      7       4.9691      2.00000
      8       5.8858      2.00000
      9       6.4491      2.00023
     10       6.5480      2.00267
     11       7.2882     -0.07089
     12       7.4242     -0.02094
     13       8.0735     -0.00000
     14       8.8595     -0.00000
     15       9.5796     -0.00000
     16      10.1211     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3433      2.00000
      2      -2.6484      2.00000
      3      -1.9353      2.00000
      4      -1.2943      2.00000
      5       2.8131      2.00000
      6       3.4110      2.00000
      7       4.3506      2.00000
      8       4.8364      2.00000
      9       5.4198      2.00000
     10       6.5763      2.00486
     11       7.6487     -0.00015
     12       8.5481     -0.00000
     13       9.3526     -0.00000
     14       9.9053     -0.00000
     15      11.3834     -0.00000
     16      11.8345     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9067      2.00000
      2      -2.2138      2.00000
      3      -2.0496      2.00000
      4      -1.3842      2.00000
      5       2.2593      2.00000
      6       2.8294      2.00000
      7       3.1844      2.00000
      8       3.7268      2.00000
      9       5.7071      2.00000
     10       6.4378      2.00017
     11       8.0022     -0.00000
     12       8.6084     -0.00000
     13      10.8518     -0.00000
     14      11.4907     -0.00000
     15      11.5324     -0.00000
     16      12.3298     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4168      2.00000
      2      -2.4168      2.00000
      3      -1.7317      2.00000
      4      -1.7317      2.00000
      5       2.4228      2.00000
      6       2.4228      2.00000
      7       2.9750      2.00000
      8       2.9750      2.00000
      9       6.1146      2.00000
     10       6.1146      2.00000
     11       8.3698     -0.00000
     12       8.3698     -0.00000
     13      11.6275     -0.00000
     14      11.6275     -0.00000
     15      12.0546     -0.00000
     16      12.0546     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2714      2.00000
      2      -3.5874      2.00000
      3      -1.0086      2.00000
      4      -0.3796      2.00000
      5       4.4110      2.00000
      6       4.6217      2.00000
      7       4.9460      2.00000
      8       5.2088      2.00000
      9       5.5569      2.00000
     10       6.7219      2.04629
     11       7.5898     -0.00074
     12       8.7803     -0.00000
     13       9.0902     -0.00000
     14       9.2928     -0.00000
     15       9.6006     -0.00000
     16       9.6638     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1632      2.00000
      2      -3.4791      2.00000
      3      -1.0812      2.00000
      4      -0.4439      2.00000
      5       3.5511      2.00000
      6       4.1320      2.00000
      7       4.5143      2.00000
      8       6.2435      2.00000
      9       6.7305      2.05028
     10       6.7519      2.05979
     11       7.3019     -0.06927
     12       7.6265     -0.00028
     13       7.8314     -0.00000
     14       9.5640     -0.00000
     15      10.6235     -0.00000
     16      11.1526     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8433      2.00000
      2      -3.1592      2.00000
      3      -1.3763      2.00000
      4      -0.7183      2.00000
      5       2.8554      2.00000
      6       3.4119      2.00000
      7       4.7732      2.00000
      8       5.6685      2.00000
      9       6.2281      2.00000
     10       6.9613      1.62231
     11       7.2041      0.01343
     12       7.7360     -0.00001
     13       8.6083     -0.00000
     14       9.3838     -0.00000
     15      11.6693     -0.00000
     16      11.9981     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3303      2.00000
      2      -2.6462      2.00000
      3      -1.9554      2.00000
      4      -1.2798      2.00000
      5       2.8372      2.00000
      6       3.3761      2.00000
      7       4.3447      2.00000
      8       4.8251      2.00000
      9       5.4368      2.00000
     10       6.5341      2.00196
     11       7.6371     -0.00021
     12       8.5921     -0.00000
     13       9.3438     -0.00000
     14       9.8877     -0.00000
     15      11.3032     -0.00000
     16      11.8595     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6678      2.00000
      2      -2.6678      2.00000
      3      -1.9853      2.00000
      4      -1.9853      2.00000
      5       3.3934      2.00000
      6       3.3934      2.00000
      7       3.9240      2.00000
      8       3.9240      2.00000
      9       5.9402      2.00000
     10       5.9402      2.00000
     11       8.1863     -0.00000
     12       8.1863     -0.00000
     13      10.3244     -0.00000
     14      10.3244     -0.00000
     15      10.9960     -0.00000
     16      10.9960     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6007      2.00000
      2      -3.9286      2.00000
      3      -0.1077      2.00000
      4       0.5506      2.00000
      5       4.1121      2.00000
      6       4.2129      2.00000
      7       4.3240      2.00000
      8       4.7858      2.00000
      9       4.9119      2.00000
     10       6.3983      2.00005
     11       8.1864     -0.00000
     12      10.0513     -0.00000
     13      10.1312     -0.00000
     14      10.2932     -0.00000
     15      10.4512     -0.00000
     16      10.6333     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4885      2.00000
      2      -3.8163      2.00000
      3      -0.3781      2.00000
      4       0.2871      2.00000
      5       3.6375      2.00000
      6       4.1716      2.00000
      7       4.2281      2.00000
      8       5.2360      2.00000
      9       5.8369      2.00000
     10       6.4986      2.00084
     11       8.0053     -0.00000
     12       8.7133     -0.00000
     13       9.2358     -0.00000
     14      10.1075     -0.00000
     15      10.6100     -0.00000
     16      11.1224     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1547      2.00000
      2      -3.4822      2.00000
      3      -1.0949      2.00000
      4      -0.4215      2.00000
      5       3.5669      2.00000
      6       4.0886      2.00000
      7       4.5314      2.00000
      8       6.2321      2.00000
      9       6.7165      2.04381
     10       6.7464      2.05746
     11       7.3047     -0.06866
     12       7.5736     -0.00110
     13       7.8305     -0.00000
     14       9.5956     -0.00000
     15      10.5609     -0.00000
     16      11.2171     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6092      2.00000
      2      -2.9360      2.00000
      3      -1.9999      2.00000
      4      -1.3248      2.00000
      5       3.9878      2.00000
      6       4.5010      2.00000
      7       5.0028      2.00000
      8       5.8725      2.00000
      9       6.4156      2.00009
     10       6.5060      2.00101
     11       7.2529     -0.06016
     12       7.4132     -0.02459
     13       8.0969     -0.00000
     14       8.8913     -0.00000
     15       9.4833     -0.00000
     16      10.1825     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8746      2.00000
      2      -2.8746      2.00000
      3      -2.2002      2.00000
      4      -2.2002      2.00000
      5       4.7559      2.00000
      6       4.7559      2.00000
      7       5.2223      2.00000
      8       5.2223      2.00000
      9       5.8671      2.00000
     10       5.8671      2.00000
     11       7.9148     -0.00000
     12       7.9148     -0.00000
     13       8.4895     -0.00000
     14       8.4895     -0.00000
     15       9.1019     -0.00000
     16       9.1019     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.636 -67.077   0.008  -0.002  -0.000   0.012  -0.003  -0.000
-67.077 115.937  -0.013   0.003   0.000  -0.021   0.005   0.000
  0.008  -0.013   9.162  -0.000  -0.000  14.590  -0.000  -0.000
 -0.002   0.003  -0.000   9.162  -0.000  -0.000  14.590  -0.000
 -0.000   0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590
  0.012  -0.021  14.590  -0.000  -0.000  23.243  -0.000  -0.000
 -0.003   0.005  -0.000  14.590  -0.000  -0.000  23.243  -0.000
 -0.000   0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.243
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.002
 -0.000   0.001  -0.000   0.001   0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.029   0.008   0.000   0.006  -0.001   0.000   0.000  -0.000  -0.002   0.000   0.000
  0.006   0.006   0.012  -0.003   0.000  -0.003   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.029   0.012   2.603  -0.013   0.000  -0.657   0.009  -0.000  -0.000  -0.003  -0.000   0.000  -0.002
  0.008  -0.003  -0.013   2.567   0.000   0.009  -0.643   0.000   0.000   0.023  -0.003   0.000  -0.002
  0.000  -0.000   0.000   0.000   2.598  -0.000   0.000  -0.655   0.021   0.000   0.000  -0.007   0.000
  0.006  -0.003  -0.657   0.009   0.000   0.196  -0.003  -0.000   0.000   0.001   0.000   0.000   0.000
 -0.001   0.001   0.009  -0.643   0.000  -0.003   0.191   0.000   0.000  -0.006   0.001   0.000   0.001
  0.000   0.000   0.000   0.000  -0.655   0.000   0.000   0.196  -0.006   0.000   0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.021   0.000   0.000  -0.006   0.022   0.000   0.000  -0.002   0.000
 -0.000  -0.000  -0.003   0.023   0.000   0.001  -0.006   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.002   0.000  -0.000  -0.003   0.000   0.000   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.007   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
  0.000  -0.000  -0.002  -0.002   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.94424    -7.94424    -7.94424
  Ewald    -218.54825  -218.75281  -220.30062    -0.00000    -1.20631    -0.00000
  Hartree     6.98419     6.84087     6.93833    -0.00000    -0.15048    -0.00000
  E(xc)     -80.01174   -80.00619   -80.01234    -0.00000    -0.01054    -0.00000
  Local     -96.49128   -96.11288   -95.58243    -0.00000     1.09449    -0.00000
  n-local   330.30442   330.26528   330.35723    -0.45845     0.04293    -1.58059
  augment   -68.35226   -68.33115   -68.41132     0.00000    -0.05982     0.00000
  Kinetic   134.22507   134.04877   134.64037     0.64224     0.40394     0.08372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16592     0.00766    -0.31501     0.00000     0.11421     0.00000
  in kB       2.21459     0.10227    -4.20459     0.00000     1.52441     0.00000
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.04
      direct lattice vectors                 reciprocal lattice vectors
     4.389941002  0.000000000  0.000000000     0.227793494  0.000000000  0.000000000
     0.000000000  4.377069528 -0.471468513     0.000000000  0.226138648 -0.021582387
     0.000000000  0.590138054  6.183422640     0.000000000  0.017242433  0.160077136

  length of vectors
     4.389941002  4.402388013  6.211519820     0.227793494  0.227166211  0.161003077


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.312E-13 0.207E+01 -.789E+00   -.367E-14 -.319E+01 0.105E+01   0.000E+00 0.112E+01 -.282E+00   0.126E-14 -.126E-03 -.232E-03
   -.164E-13 -.108E+01 0.792E-01   0.568E-14 0.111E+01 -.240E+00   0.000E+00 0.109E+00 0.202E+00   -.167E-14 0.479E-04 -.199E-03
   -.324E-13 0.108E+01 -.792E-01   -.141E-14 -.111E+01 0.240E+00   0.000E+00 -.109E+00 -.202E+00   0.143E-14 -.479E-04 0.199E-03
   -.145E-13 -.207E+01 0.789E+00   0.162E-15 0.319E+01 -.105E+01   0.000E+00 -.112E+01 0.282E+00   -.151E-14 0.126E-03 0.232E-03
 -----------------------------------------------------------------------------------------------
   -.945E-13 0.151E-05 0.155E-04   0.764E-15 0.000E+00 0.000E+00   0.000E+00 0.222E-15 0.000E+00   -.496E-15 -.741E-10 -.953E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29246      3.61395      4.32625         0.000000      0.001603     -0.021689
      1.09749      1.36519      4.50343        -0.000000      0.139068      0.040765
      3.29246      3.60202      1.20853         0.000000     -0.139068     -0.040765
      1.09749      1.35326      1.38571         0.000000     -0.001603      0.021689
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.35441640 eV

  energy  without entropy=      -16.35866802  energy(sigma->0) =      -16.35583361
 
 d Force = 0.5182787E-02[ 0.466E-02, 0.571E-02]  d Energy = 0.5822047E-02-0.639E-03
 d Force = 0.3585789E-01[ 0.104E-01, 0.613E-01]  d Ewald  = 0.1527486E+01-0.149E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.7276: real time    4.7924


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0087
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8971: real time    0.8991
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9120: real time    0.9197

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.2652442E-03  (-0.5046574E-02)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1850363 magnetization 

 Broyden mixing:
  rms(total) = 0.80550E-02    rms(broyden)= 0.80544E-02
  rms(prec ) = 0.13752E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96105380
  Ewald energy   TEWEN  =      -658.07325720
  -Hartree energ DENC   =       -20.77671919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51749012
  PAW double counting   =      1133.40798622     -917.77936566
  entropy T*S    EENTRO =         0.00441623
  eigenvalues    EBANDS =        38.53802039
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35467958 eV

  energy without entropy =      -16.35909581  energy(sigma->0) =      -16.35615165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9310: real time    0.9341
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9446: real time    0.9575

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) :-0.9940606E-04  (-0.1905560E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1841858 magnetization 

 Broyden mixing:
  rms(total) = 0.52245E-02    rms(broyden)= 0.52244E-02
  rms(prec ) = 0.89071E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  1.3811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96105380
  Ewald energy   TEWEN  =      -658.07325720
  -Hartree energ DENC   =       -20.74114809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51337521
  PAW double counting   =      1134.33159148     -918.70339393
  entropy T*S    EENTRO =         0.00442115
  eigenvalues    EBANDS =        38.49865306
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35477898 eV

  energy without entropy =      -16.35920013  energy(sigma->0) =      -16.35625270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9643: real time    0.9664
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9780: real time    0.9889

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.4266058E-04  (-0.9678800E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1852551 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E-02    rms(broyden)= 0.14082E-02
  rms(prec ) = 0.23965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5983
  0.9780  2.2185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96105380
  Ewald energy   TEWEN  =      -658.07325720
  -Hartree energ DENC   =       -20.69914567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50721119
  PAW double counting   =      1136.89652281     -921.26853532
  entropy T*S    EENTRO =         0.00442593
  eigenvalues    EBANDS =        38.45073456
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35473632 eV

  energy without entropy =      -16.35916225  energy(sigma->0) =      -16.35621163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7172: real time    0.7189
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7310: real time    0.7416

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2297203E-06  (-0.7898476E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1855271 magnetization 

 Broyden mixing:
  rms(total) = 0.65664E-03    rms(broyden)= 0.65664E-03
  rms(prec ) = 0.76243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8534
  1.0048  2.6115  1.9438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96105380
  Ewald energy   TEWEN  =      -658.07325720
  -Hartree energ DENC   =       -20.68728369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50530484
  PAW double counting   =      1137.12403196     -921.49681325
  entropy T*S    EENTRO =         0.00442750
  eigenvalues    EBANDS =        38.43773367
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35473609 eV

  energy without entropy =      -16.35916359  energy(sigma->0) =      -16.35621192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6100: real time    0.6113
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6147: real time    0.6250

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3703728E-06  (-0.1244791E-06)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1855271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96105380
  Ewald energy   TEWEN  =      -658.07325720
  -Hartree energ DENC   =       -20.68705102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50508293
  PAW double counting   =      1136.56341950     -920.93702266
  entropy T*S    EENTRO =         0.00442774
  eigenvalues    EBANDS =        38.43810034
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35473646 eV

  energy without entropy =      -16.35916421  energy(sigma->0) =      -16.35621238


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8440       2 -85.8610       3 -85.8610       4 -85.8440
 
 
 
 E-fermi :   7.0646     XC(G=0):  -9.6103     alpha+bet :-11.9547


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2631      2.00000
      2      -2.8596      2.00000
      3      -0.2793      2.00000
      4       1.5422      2.00000
      5       2.4249      2.00000
      6       3.5921      2.00000
      7       3.6819      2.00000
      8       5.3396      2.00000
      9       5.5087      2.00000
     10       5.6069      2.00000
     11       9.3009     -0.00000
     12      10.3320     -0.00000
     13      10.3741     -0.00000
     14      10.4507     -0.00000
     15      11.5232     -0.00000
     16      11.7721     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1495      2.00000
      2      -2.7449      2.00000
      3      -0.6834      2.00000
      4       1.6311      2.00000
      5       1.9784      2.00000
      6       3.7675      2.00000
      7       3.8569      2.00000
      8       5.3007      2.00000
      9       5.5856      2.00000
     10       5.9244      2.00000
     11       9.5362     -0.00000
     12       9.7022     -0.00000
     13       9.8819     -0.00000
     14      10.4582     -0.00000
     15      11.4458     -0.00000
     16      11.6095     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8111      2.00000
      2      -2.4023      2.00000
      3      -1.5822      2.00000
      4       0.9413      2.00000
      5       1.9943      2.00000
      6       4.1454      2.00000
      7       4.4465      2.00000
      8       4.7417      2.00000
      9       6.0207      2.00000
     10       6.7138      2.03249
     11       8.2485     -0.00000
     12       8.4569     -0.00000
     13      10.2398     -0.00000
     14      10.7359     -0.00000
     15      10.7720     -0.00000
     16      11.1136     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2558      2.00000
      2      -2.5833      2.00000
      3      -1.8379      2.00000
      4      -0.1155      2.00000
      5       2.5075      2.00000
      6       3.9712      2.00000
      7       4.8139      2.00000
      8       5.1959      2.00000
      9       6.7385      2.04330
     10       6.9301      1.89976
     11       7.2128      0.05337
     12       7.5823     -0.00155
     13       8.9241     -0.00000
     14       9.6147     -0.00000
     15      11.2481     -0.00000
     16      12.0756     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5010      2.00000
      2      -3.5010      2.00000
      3      -1.0656      2.00000
      4      -1.0656      2.00000
      5       3.1884      2.00000
      6       3.1884      2.00000
      7       5.7153      2.00000
      8       5.7153      2.00000
      9       6.1558      2.00000
     10       6.1558      2.00000
     11       7.7069     -0.00005
     12       7.7069     -0.00005
     13       8.5668     -0.00000
     14       8.5668     -0.00000
     15      11.7959     -0.00000
     16      11.7959     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1509      2.00000
      2      -2.7465      2.00000
      3      -0.6907      2.00000
      4       1.6298      2.00000
      5       1.9723      2.00000
      6       3.7306      2.00000
      7       3.9114      2.00000
      8       5.3209      2.00000
      9       5.6519      2.00000
     10       5.8599      2.00000
     11       9.5854     -0.00000
     12       9.6051     -0.00000
     13       9.9411     -0.00000
     14      10.4560     -0.00000
     15      11.3777     -0.00000
     16      11.5065     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0386      2.00000
      2      -2.6326      2.00000
      3      -0.9522      2.00000
      4       1.5863      2.00000
      5       1.8251      2.00000
      6       3.1865      2.00000
      7       4.7778      2.00000
      8       5.0324      2.00000
      9       5.2015      2.00000
     10       6.8212      2.07090
     11       8.1422     -0.00000
     12      10.1657     -0.00000
     13      10.2708     -0.00000
     14      10.5462     -0.00000
     15      10.6523     -0.00000
     16      10.9491     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7042      2.00000
      2      -2.2932      2.00000
      3      -1.6545      2.00000
      4       0.8701      2.00000
      5       2.0917      2.00000
      6       3.0760      2.00000
      7       4.6558      2.00000
      8       5.0503      2.00000
      9       5.7933      2.00000
     10       6.6563      2.01394
     11       7.9251     -0.00000
     12       8.8241     -0.00000
     13      10.0785     -0.00000
     14      10.6535     -0.00000
     15      10.8512     -0.00000
     16      11.4041     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1582      2.00000
      2      -2.5516      2.00000
      3      -1.7366      2.00000
      4      -0.0764      2.00000
      5       2.5904      2.00000
      6       3.4696      2.00000
      7       3.9754      2.00000
      8       5.3159      2.00000
      9       5.5263      2.00000
     10       6.8116      2.07044
     11       7.4715     -0.01429
     12       8.9747     -0.00000
     13       9.0157     -0.00000
     14      10.7760     -0.00000
     15      11.1907     -0.00000
     16      11.2507     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4237      2.00000
      2      -3.4237      2.00000
      3      -0.9824      2.00000
      4      -0.9824      2.00000
      5       3.2432      2.00000
      6       3.2432      2.00000
      7       4.2458      2.00000
      8       4.2458      2.00000
      9       6.3620      2.00001
     10       6.3620      2.00001
     11       7.8535     -0.00000
     12       7.8535     -0.00000
     13      10.0610     -0.00000
     14      10.0610     -0.00000
     15      11.2702     -0.00000
     16      11.2702     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8170      2.00000
      2      -2.4091      2.00000
      3      -1.5940      2.00000
      4       0.9269      2.00000
      5       1.9907      2.00000
      6       4.1427      2.00000
      7       4.5117      2.00000
      8       4.7401      2.00000
      9       6.0773      2.00000
     10       6.7096      2.03082
     11       8.2494     -0.00000
     12       8.5027     -0.00000
     13      10.2435     -0.00000
     14      10.7545     -0.00000
     15      10.7662     -0.00000
     16      11.0856     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7087      2.00000
      2      -2.2984      2.00000
      3      -1.6623      2.00000
      4       0.8605      2.00000
      5       2.0890      2.00000
      6       3.0898      2.00000
      7       4.6577      2.00000
      8       5.0749      2.00000
      9       5.8202      2.00000
     10       6.6628      2.01553
     11       7.9487     -0.00000
     12       8.8311     -0.00000
     13      10.1009     -0.00000
     14      10.6284     -0.00000
     15      10.8436     -0.00000
     16      11.3816     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3889      2.00000
      2      -1.9718      2.00000
      3      -1.9442      2.00000
      4       0.5695      2.00000
      5       2.3762      2.00000
      6       2.3909      2.00000
      7       4.2952      2.00000
      8       4.4579      2.00000
      9       5.1188      2.00000
     10       7.2677     -0.05329
     11       7.3310     -0.06787
     12       9.4640     -0.00000
     13       9.9818     -0.00000
     14      11.0209     -0.00000
     15      11.2064     -0.00000
     16      12.3147     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8763      2.00000
      2      -2.5111      2.00000
      3      -1.4430      2.00000
      4      -0.0204      2.00000
      5       2.3404      2.00000
      6       2.8265      2.00000
      7       3.8351      2.00000
      8       3.9484      2.00000
      9       4.3652      2.00000
     10       5.9812      2.00000
     11       8.6319     -0.00000
     12       9.8432     -0.00000
     13      10.7078     -0.00000
     14      10.8255     -0.00000
     15      10.9397     -0.00000
     16      11.9537     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2164      2.00000
      2      -3.2164      2.00000
      3      -0.7579      2.00000
      4      -0.7579      2.00000
      5       2.8743      2.00000
      6       2.8743      2.00000
      7       3.3852      2.00000
      8       3.3852      2.00000
      9       4.9680      2.00000
     10       4.9680      2.00000
     11       9.8024     -0.00000
     12       9.8024     -0.00000
     13      10.1943     -0.00000
     14      10.1943     -0.00000
     15      11.9655     -0.00000
     16      11.9655     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2713      2.00000
      2      -2.5889      2.00000
      3      -1.8550      2.00000
      4      -0.1229      2.00000
      5       2.4979      2.00000
      6       3.9691      2.00000
      7       4.8166      2.00000
      8       5.2844      2.00000
      9       6.7666      2.05618
     10       6.9327      1.89000
     11       7.2870     -0.06636
     12       7.6306     -0.00047
     13       8.9267     -0.00000
     14       9.6723     -0.00000
     15      11.2026     -0.00000
     16      11.5957     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1721      2.00000
      2      -2.5557      2.00000
      3      -1.7521      2.00000
      4      -0.0819      2.00000
      5       2.5820      2.00000
      6       3.4897      2.00000
      7       3.9747      2.00000
      8       5.3465      2.00000
      9       5.5599      2.00000
     10       6.8429      2.06606
     11       7.5090     -0.00733
     12       9.0065     -0.00000
     13       9.0594     -0.00000
     14      10.7480     -0.00000
     15      11.2022     -0.00000
     16      11.2482     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8854      2.00000
      2      -2.5114      2.00000
      3      -1.4532      2.00000
      4      -0.0212      2.00000
      5       2.3478      2.00000
      6       2.8213      2.00000
      7       3.8504      2.00000
      8       3.9494      2.00000
      9       4.3737      2.00000
     10       5.9979      2.00000
     11       8.6598     -0.00000
     12       9.8399     -0.00000
     13      10.7195     -0.00000
     14      10.8677     -0.00000
     15      10.9473     -0.00000
     16      11.9676     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4516      2.00000
      2      -2.6136      2.00000
      3      -0.9977      2.00000
      4      -0.1184      2.00000
      5       1.7923      2.00000
      6       2.6713      2.00000
      7       3.1702      2.00000
      8       3.7212      2.00000
      9       3.8792      2.00000
     10       4.7735      2.00000
     11       9.3526     -0.00000
     12       9.9859     -0.00000
     13      10.3102     -0.00000
     14      11.9763     -0.00000
     15      12.1196     -0.00000
     16      12.4552     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9684      2.00000
      2      -2.9684      2.00000
      3      -0.4880      2.00000
      4      -0.4880      2.00000
      5       1.9288      2.00000
      6       1.9288      2.00000
      7       3.5342      2.00000
      8       3.5342      2.00000
      9       3.9696      2.00000
     10       3.9696      2.00000
     11       9.4230     -0.00000
     12       9.4230     -0.00000
     13      11.5594     -0.00000
     14      11.5594     -0.00000
     15      12.4338     -0.00000
     16      12.4338     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6438      2.00000
      2      -3.3797      2.00000
      3      -1.2181      2.00000
      4      -0.9384      2.00000
      5       3.0856      2.00000
      6       3.2779      2.00000
      7       5.5955      2.00000
      8       5.9246      2.00000
      9       6.1549      2.00000
     10       6.2564      2.00000
     11       7.5648     -0.00231
     12       7.9150     -0.00000
     13       8.5716     -0.00000
     14       8.6452     -0.00000
     15      11.5519     -0.00000
     16      11.7415     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5604      2.00000
      2      -3.3059      2.00000
      3      -1.1289      2.00000
      4      -0.8581      2.00000
      5       3.1468      2.00000
      6       3.3285      2.00000
      7       4.1586      2.00000
      8       4.3895      2.00000
      9       6.2736      2.00000
     10       6.5271      2.00096
     11       7.8048     -0.00000
     12       7.9836     -0.00000
     13      10.0401     -0.00000
     14      10.1893     -0.00000
     15      11.1215     -0.00000
     16      11.3051     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3320      2.00000
      2      -3.1127      2.00000
      3      -0.8837      2.00000
      4      -0.6462      2.00000
      5       2.7888      2.00000
      6       2.9894      2.00000
      7       3.3083      2.00000
      8       3.4554      2.00000
      9       4.8727      2.00000
     10       5.0971      2.00000
     11       9.7788     -0.00000
     12       9.9191     -0.00000
     13      10.1182     -0.00000
     14      10.2626     -0.00000
     15      11.9687     -0.00000
     16      12.0620     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0396      2.00000
      2      -2.9008      2.00000
      3      -0.5677      2.00000
      4      -0.4125      2.00000
      5       1.8681      2.00000
      6       1.9974      2.00000
      7       3.4962      2.00000
      8       3.5729      2.00000
      9       3.8932      2.00000
     10       4.0524      2.00000
     11       9.3805     -0.00000
     12       9.4674     -0.00000
     13      11.5463     -0.00000
     14      11.6194     -0.00000
     15      12.3955     -0.00000
     16      12.4734     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8481      2.00000
      2      -2.8481      2.00000
      3      -0.3582      2.00000
      4      -0.3582      2.00000
      5       1.5836      2.00000
      6       1.5836      2.00000
      7       3.5125      2.00000
      8       3.5125      2.00000
      9       3.6753      2.00000
     10       3.6753      2.00000
     11       9.1416     -0.00000
     12       9.1416     -0.00000
     13      12.3830     -0.00000
     14      12.3830     -0.00000
     15      12.4938     -0.00000
     16      12.4938     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1189      2.00000
      2      -3.2698      2.00000
      3      -0.1306      2.00000
      4       1.8750      2.00000
      5       2.3281      2.00000
      6       3.7191      2.00000
      7       3.7268      2.00000
      8       5.1328      2.00000
      9       5.2458      2.00000
     10       6.5063      2.00057
     11       8.7534     -0.00000
     12       9.4080     -0.00000
     13      10.5086     -0.00000
     14      10.5652     -0.00000
     15      11.2409     -0.00000
     16      11.8116     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0053      2.00000
      2      -3.1555      2.00000
      3      -0.5359      2.00000
      4       1.4421      2.00000
      5       2.4194      2.00000
      6       3.8426      2.00000
      7       3.9940      2.00000
      8       5.2825      2.00000
      9       5.5410      2.00000
     10       6.3360      2.00000
     11       8.8501     -0.00000
     12       9.6635     -0.00000
     13       9.8600     -0.00000
     14       9.9949     -0.00000
     15      11.2184     -0.00000
     16      11.4651     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6668      2.00000
      2      -2.8144      2.00000
      3      -1.4362      2.00000
      4       0.4878      2.00000
      5       2.7345      2.00000
      6       4.2375      2.00000
      7       4.5839      2.00000
      8       5.4689      2.00000
      9       5.7685      2.00000
     10       6.4805      2.00029
     11       8.3812     -0.00000
     12       8.5574     -0.00000
     13       9.2248     -0.00000
     14       9.9749     -0.00000
     15      10.3939     -0.00000
     16      11.1541     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1114      2.00000
      2      -2.4381      2.00000
      3      -2.2534      2.00000
      4      -0.5497      2.00000
      5       3.2521      2.00000
      6       4.6404      2.00000
      7       5.0256      2.00000
      8       5.3323      2.00000
      9       6.4710      2.00022
     10       7.0568      1.06590
     11       7.2130      0.05268
     12       7.3694     -0.05317
     13       8.6159     -0.00000
     14       9.2327     -0.00000
     15       9.7561     -0.00000
     16      11.1303     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3563      2.00000
      2      -3.3563      2.00000
      3      -1.4877      2.00000
      4      -1.4877      2.00000
      5       3.9315      2.00000
      6       3.9315      2.00000
      7       5.8552      2.00000
      8       5.8552      2.00000
      9       6.2900      2.00000
     10       6.2900      2.00000
     11       7.4195     -0.03086
     12       7.4195     -0.03086
     13       8.1870     -0.00000
     14       8.1870     -0.00000
     15      10.4120     -0.00000
     16      10.4120     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0030      2.00000
      2      -3.1660      2.00000
      3      -0.5555      2.00000
      4       1.4673      2.00000
      5       2.4375      2.00000
      6       3.8694      2.00000
      7       4.0019      2.00000
      8       5.3806      2.00000
      9       5.3967      2.00000
     10       6.3311      2.00000
     11       8.8242     -0.00000
     12       9.7121     -0.00000
     13       9.7198     -0.00000
     14      10.0599     -0.00000
     15      11.3046     -0.00000
     16      11.3507     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8905      2.00000
      2      -3.0525      2.00000
      3      -0.8138      2.00000
      4       1.1784      2.00000
      5       2.5398      2.00000
      6       3.2790      2.00000
      7       4.7973      2.00000
      8       4.9200      2.00000
      9       5.8569      2.00000
     10       6.6549      2.01361
     11       8.2458     -0.00000
     12       8.9422     -0.00000
     13      10.0145     -0.00000
     14      10.2867     -0.00000
     15      10.7782     -0.00000
     16      11.3162     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5563      2.00000
      2      -2.7147      2.00000
      3      -1.5111      2.00000
      4       0.4234      2.00000
      5       2.8484      2.00000
      6       3.1705      2.00000
      7       4.7768      2.00000
      8       5.4382      2.00000
      9       5.9618      2.00000
     10       6.7681      2.05685
     11       7.6018     -0.00097
     12       8.5321     -0.00000
     13       9.2763     -0.00000
     14      10.2606     -0.00000
     15      10.9921     -0.00000
     16      11.5380     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0105      2.00000
      2      -2.4055      2.00000
      3      -2.1611      2.00000
      4      -0.5154      2.00000
      5       3.3463      2.00000
      6       3.5650      2.00000
      7       4.7396      2.00000
      8       5.2904      2.00000
      9       5.4324      2.00000
     10       6.9658      1.73393
     11       7.2076      0.07024
     12       8.6217     -0.00000
     13       9.1135     -0.00000
     14       9.8096     -0.00000
     15      10.7102     -0.00000
     16      10.9429     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2765      2.00000
      2      -3.2765      2.00000
      3      -1.4126      2.00000
      4      -1.4126      2.00000
      5       3.9704      2.00000
      6       3.9704      2.00000
      7       4.3925      2.00000
      8       4.3925      2.00000
      9       6.1020      2.00000
     10       6.1020      2.00000
     11       8.0147     -0.00000
     12       8.0147     -0.00000
     13       9.6380     -0.00000
     14       9.6380     -0.00000
     15      10.4198     -0.00000
     16      10.4198     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6653      2.00000
      2      -2.8386      2.00000
      3      -1.4646      2.00000
      4       0.5166      2.00000
      5       2.7657      2.00000
      6       4.2857      2.00000
      7       4.6108      2.00000
      8       5.3884      2.00000
      9       5.7954      2.00000
     10       6.4809      2.00029
     11       8.3635     -0.00000
     12       8.5911     -0.00000
     13       9.1443     -0.00000
     14      10.0029     -0.00000
     15      10.4899     -0.00000
     16      11.2011     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5570      2.00000
      2      -2.7285      2.00000
      3      -1.5305      2.00000
      4       0.4441      2.00000
      5       2.8639      2.00000
      6       3.2064      2.00000
      7       4.7309      2.00000
      8       5.4143      2.00000
      9       5.9885      2.00000
     10       6.7777      2.06086
     11       7.6412     -0.00035
     12       8.5313     -0.00000
     13       9.2440     -0.00000
     14      10.2282     -0.00000
     15      11.0395     -0.00000
     16      11.5313     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2375      2.00000
      2      -2.4028      2.00000
      3      -1.8066      2.00000
      4       0.1397      2.00000
      5       2.4888      2.00000
      6       3.1507      2.00000
      7       4.0610      2.00000
      8       5.1745      2.00000
      9       5.2496      2.00000
     10       7.0026      1.49834
     11       7.4661     -0.01562
     12       9.1186     -0.00000
     13       9.5182     -0.00000
     14      10.4379     -0.00000
     15      11.3432     -0.00000
     16      12.0098     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7257      2.00000
      2      -2.3656      2.00000
      3      -1.8787      2.00000
      4      -0.4617      2.00000
      5       2.4385      2.00000
      6       3.5697      2.00000
      7       3.9844      2.00000
      8       4.0791      2.00000
      9       4.7587      2.00000
     10       5.7082      2.00000
     11       8.7815     -0.00000
     12       9.9242     -0.00000
     13      10.2440     -0.00000
     14      10.4277     -0.00000
     15      11.0094     -0.00000
     16      11.5376     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0673      2.00000
      2      -3.0673      2.00000
      3      -1.1984      2.00000
      4      -1.1984      2.00000
      5       2.9717      2.00000
      6       2.9717      2.00000
      7       4.1645      2.00000
      8       4.1645      2.00000
      9       4.7178      2.00000
     10       4.7178      2.00000
     11       9.9056     -0.00000
     12       9.9056     -0.00000
     13      10.3508     -0.00000
     14      10.3508     -0.00000
     15      11.1456     -0.00000
     16      11.1456     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1161      2.00000
      2      -2.4600      2.00000
      3      -2.2955      2.00000
      4      -0.5162      2.00000
      5       3.2917      2.00000
      6       4.6165      2.00000
      7       4.9639      2.00000
      8       5.4580      2.00000
      9       6.4760      2.00026
     10       7.0460      1.15669
     11       7.2410     -0.01627
     12       7.4043     -0.03725
     13       8.6787     -0.00000
     14       9.2351     -0.00000
     15       9.7252     -0.00000
     16      11.2283     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0171      2.00000
      2      -2.4254      2.00000
      3      -2.1936      2.00000
      4      -0.4804      2.00000
      5       3.3723      2.00000
      6       3.6187      2.00000
      7       4.6361      2.00000
      8       5.2830      2.00000
      9       5.4742      2.00000
     10       6.9923      1.56993
     11       7.2217      0.02770
     12       8.6735     -0.00000
     13       9.1150     -0.00000
     14       9.7093     -0.00000
     15      10.8691     -0.00000
     16      11.0749     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7310      2.00000
      2      -2.3768      2.00000
      3      -1.8975      2.00000
      4      -0.4342      2.00000
      5       2.4660      2.00000
      6       3.5837      2.00000
      7       4.0001      2.00000
      8       4.0196      2.00000
      9       4.7434      2.00000
     10       5.7164      2.00000
     11       8.7987     -0.00000
     12       9.8920     -0.00000
     13      10.2427     -0.00000
     14      10.5555     -0.00000
     15      10.9940     -0.00000
     16      11.6214     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.2988      2.00000
      2      -2.4716      2.00000
      3      -1.4453      2.00000
      4      -0.5501      2.00000
      5       1.8949      2.00000
      6       2.7722      2.00000
      7       3.4774      2.00000
      8       3.9677      2.00000
      9       4.4935      2.00000
     10       4.6413      2.00000
     11       9.8232     -0.00000
     12      10.0549     -0.00000
     13      10.4260     -0.00000
     14      10.9887     -0.00000
     15      11.4297     -0.00000
     16      12.1095     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8194      2.00000
      2      -2.8194      2.00000
      3      -0.9343      2.00000
      4      -0.9343      2.00000
      5       2.0307      2.00000
      6       2.0307      2.00000
      7       3.6680      2.00000
      8       3.6680      2.00000
      9       4.3659      2.00000
     10       4.3659      2.00000
     11       9.8384     -0.00000
     12       9.8384     -0.00000
     13      11.0101     -0.00000
     14      11.0101     -0.00000
     15      11.7747     -0.00000
     16      11.7747     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.5001      2.00000
      2      -3.2341      2.00000
      3      -1.6405      2.00000
      4      -1.3579      2.00000
      5       3.8057      2.00000
      6       4.0446      2.00000
      7       5.7306      2.00000
      8       6.0619      2.00000
      9       6.2949      2.00000
     10       6.3992      2.00003
     11       7.2854     -0.06565
     12       7.6356     -0.00041
     13       8.1410     -0.00000
     14       8.2572     -0.00000
     15      10.2552     -0.00000
     16      10.5674     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4165      2.00000
      2      -3.1603      2.00000
      3      -1.5534      2.00000
      4      -1.2801      2.00000
      5       3.8472      2.00000
      6       4.0688      2.00000
      7       4.3249      2.00000
      8       4.5512      2.00000
      9       5.9622      2.00000
     10       6.2142      2.00000
     11       7.9358     -0.00000
     12       8.1150     -0.00000
     13       9.6367     -0.00000
     14       9.8067     -0.00000
     15      10.3331     -0.00000
     16      10.6096     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1878      2.00000
      2      -2.9669      2.00000
      3      -1.3137      2.00000
      4      -1.0755      2.00000
      5       2.9051      2.00000
      6       3.1063      2.00000
      7       4.0323      2.00000
      8       4.2158      2.00000
      9       4.6144      2.00000
     10       4.8134      2.00000
     11       9.8697     -0.00000
     12       9.9665     -0.00000
     13      10.2795     -0.00000
     14      10.4601     -0.00000
     15      11.1763     -0.00000
     16      11.3615     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8948      2.00000
      2      -2.7548      2.00000
      3      -1.0041      2.00000
      4      -0.8502      2.00000
      5       1.9812      2.00000
      6       2.1110      2.00000
      7       3.5676      2.00000
      8       3.7018      2.00000
      9       4.3192      2.00000
     10       4.4125      2.00000
     11       9.8205     -0.00000
     12       9.9315     -0.00000
     13      10.9878     -0.00000
     14      11.1066     -0.00000
     15      11.7345     -0.00000
     16      11.8046     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7025      2.00000
      2      -2.7025      2.00000
      3      -0.7973      2.00000
      4      -0.7973      2.00000
      5       1.6895      2.00000
      6       1.6895      2.00000
      7       3.2666      2.00000
      8       3.2666      2.00000
      9       4.4294      2.00000
     10       4.4294      2.00000
     11       9.6368     -0.00000
     12       9.6368     -0.00000
     13      11.1051     -0.00000
     14      11.1051     -0.00000
     15      12.5272      0.00000
     16      12.5272      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1376      2.00000
      2      -2.4298      2.00000
      3      -2.2416      2.00000
      4      -0.5955      2.00000
      5       3.1910      2.00000
      6       4.7552      2.00000
      7       4.9406      2.00000
      8       5.4447      2.00000
      9       6.5183      2.00077
     10       7.0861      0.81976
     11       7.2975     -0.06970
     12       7.4384     -0.02386
     13       8.6040     -0.00000
     14       9.1712     -0.00000
     15       9.8777     -0.00000
     16      10.9929     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0382      2.00000
      2      -2.3966      2.00000
      3      -2.1414      2.00000
      4      -0.5547      2.00000
      5       3.2750      2.00000
      6       3.5975      2.00000
      7       4.7951      2.00000
      8       5.2963      2.00000
      9       5.5112      2.00000
     10       6.9645      1.74102
     11       7.1386      0.41871
     12       8.7398     -0.00000
     13       9.1427     -0.00000
     14       9.9005     -0.00000
     15      10.7667     -0.00000
     16      10.9279     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7504      2.00000
      2      -2.3550      2.00000
      3      -1.8499      2.00000
      4      -0.4897      2.00000
      5       2.4557      2.00000
      6       3.4978      2.00000
      7       4.0251      2.00000
      8       4.0711      2.00000
      9       4.8113      2.00000
     10       5.6438      2.00000
     11       8.7648     -0.00000
     12      10.0147     -0.00000
     13      10.2559     -0.00000
     14      10.6075     -0.00000
     15      11.0371     -0.00000
     16      11.4524     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3143      2.00000
      2      -2.4641      2.00000
      3      -1.4070      2.00000
      4      -0.5688      2.00000
      5       1.9008      2.00000
      6       2.8038      2.00000
      7       3.4640      2.00000
      8       3.8656      2.00000
      9       4.4732      2.00000
     10       4.6663      2.00000
     11       9.8455     -0.00000
     12      10.1772     -0.00000
     13      10.3942     -0.00000
     14      11.1034     -0.00000
     15      11.3655     -0.00000
     16      12.1103     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8265      2.00000
      2      -2.8265      2.00000
      3      -0.9162      2.00000
      4      -0.9162      2.00000
      5       2.0535      2.00000
      6       2.0535      2.00000
      7       3.5956      2.00000
      8       3.5956      2.00000
      9       4.3655      2.00000
     10       4.3655      2.00000
     11       9.9185     -0.00000
     12       9.9185     -0.00000
     13      11.0782     -0.00000
     14      11.0782     -0.00000
     15      11.7113     -0.00000
     16      11.7113     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6801      2.00000
      2      -2.8031      2.00000
      3      -1.4314      2.00000
      4       0.4326      2.00000
      5       2.6951      2.00000
      6       4.2700      2.00000
      7       4.5897      2.00000
      8       5.5670      2.00000
      9       5.8241      2.00000
     10       6.4879      2.00035
     11       8.4082     -0.00000
     12       8.6099     -0.00000
     13       9.2978     -0.00000
     14       9.9160     -0.00000
     15      10.3920     -0.00000
     16      11.1406     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5716      2.00000
      2      -2.6935      2.00000
      3      -1.5021      2.00000
      4       0.3723      2.00000
      5       2.7950      2.00000
      6       3.1987      2.00000
      7       4.7741      2.00000
      8       5.5019      2.00000
      9       5.9676      2.00000
     10       6.8209      2.07090
     11       7.6966     -0.00007
     12       8.4348     -0.00000
     13       9.3581     -0.00000
     14      10.2738     -0.00000
     15      11.0144     -0.00000
     16      11.4647     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2513      2.00000
      2      -2.3696      2.00000
      3      -1.7919      2.00000
      4       0.1033      2.00000
      5       2.4996      2.00000
      6       3.0856      2.00000
      7       4.0365      2.00000
      8       5.2565      2.00000
      9       5.2819      2.00000
     10       6.9052      1.97872
     11       7.4213     -0.03017
     12       9.2110     -0.00000
     13       9.6363     -0.00000
     14      10.4817     -0.00000
     15      11.3282     -0.00000
     16      11.9055     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7377      2.00000
      2      -2.3654      2.00000
      3      -1.8495      2.00000
      4      -0.4614      2.00000
      5       2.4673      2.00000
      6       3.5196      2.00000
      7       3.9875      2.00000
      8       4.0236      2.00000
      9       4.7950      2.00000
     10       5.6204      2.00000
     11       8.7281     -0.00000
     12      10.0288     -0.00000
     13      10.3395     -0.00000
     14      10.5545     -0.00000
     15      10.9397     -0.00000
     16      11.5328     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0755      2.00000
      2      -3.0755      2.00000
      3      -1.1780      2.00000
      4      -1.1780      2.00000
      5       3.0104      2.00000
      6       3.0104      2.00000
      7       4.0924      2.00000
      8       4.0924      2.00000
      9       4.6773      2.00000
     10       4.6773      2.00000
     11       9.8748     -0.00000
     12       9.8748     -0.00000
     13      10.4152     -0.00000
     14      10.4152     -0.00000
     15      11.2558     -0.00000
     16      11.2558     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0105      2.00000
      2      -3.1480      2.00000
      3      -0.5308      2.00000
      4       1.4019      2.00000
      5       2.3992      2.00000
      6       3.8615      2.00000
      7       3.9828      2.00000
      8       5.3949      2.00000
      9       5.5156      2.00000
     10       6.3414      2.00000
     11       8.8735     -0.00000
     12       9.7242     -0.00000
     13       9.7618     -0.00000
     14      10.0802     -0.00000
     15      11.2247     -0.00000
     16      11.3772     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8980      2.00000
      2      -3.0347      2.00000
      3      -0.7965      2.00000
      4       1.1337      2.00000
      5       2.5037      2.00000
      6       3.2893      2.00000
      7       4.7624      2.00000
      8       4.9017      2.00000
      9       5.9728      2.00000
     10       6.6720      2.01798
     11       8.2854     -0.00000
     12       9.0180     -0.00000
     13       9.9070     -0.00000
     14      10.2591     -0.00000
     15      10.7693     -0.00000
     16      11.3458     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5634      2.00000
      2      -2.6976      2.00000
      3      -1.5058      2.00000
      4       0.4106      2.00000
      5       2.8163      2.00000
      6       3.2013      2.00000
      7       4.6799      2.00000
      8       5.5083      2.00000
      9       5.9164      2.00000
     10       6.8165      2.07084
     11       7.6887     -0.00009
     12       8.4212     -0.00000
     13       9.3448     -0.00000
     14      10.1946     -0.00000
     15      11.0753     -0.00000
     16      11.5491     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0169      2.00000
      2      -2.4072      2.00000
      3      -2.1457      2.00000
      4      -0.5108      2.00000
      5       3.3192      2.00000
      6       3.6059      2.00000
      7       4.6882      2.00000
      8       5.2527      2.00000
      9       5.4824      2.00000
     10       6.9118      1.96064
     11       7.0921      0.76969
     12       8.7444     -0.00000
     13       9.0657     -0.00000
     14       9.8467     -0.00000
     15      10.8275     -0.00000
     16      11.0348     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2814      2.00000
      2      -3.2814      2.00000
      3      -1.4006      2.00000
      4      -1.4006      2.00000
      5       3.9515      2.00000
      6       3.9515      2.00000
      7       4.4343      2.00000
      8       4.4343      2.00000
      9       6.0044      2.00000
     10       6.0044      2.00000
     11       7.9525     -0.00000
     12       7.9525     -0.00000
     13       9.7776     -0.00000
     14       9.7776     -0.00000
     15      10.4620     -0.00000
     16      10.4620     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6953      2.00000
      2      -4.0312      2.00000
      3       0.3118      2.00000
      4       1.0248      2.00000
      5       4.0353      2.00000
      6       4.0646      2.00000
      7       4.1112      2.00000
      8       4.5877      2.00000
      9       4.6751      2.00000
     10       6.3031      2.00000
     11       8.4167     -0.00000
     12       9.7673     -0.00000
     13      10.4203     -0.00000
     14      10.6631     -0.00000
     15      10.8882     -0.00000
     16      10.9399     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5816      2.00000
      2      -3.9173      2.00000
      3      -0.0983      2.00000
      4       0.6025      2.00000
      5       4.1498      2.00000
      6       4.1912      2.00000
      7       4.3817      2.00000
      8       4.7383      2.00000
      9       4.9733      2.00000
     10       6.4102      2.00004
     11       8.1665     -0.00000
     12      10.0112     -0.00000
     13      10.2432     -0.00000
     14      10.2815     -0.00000
     15      10.5308     -0.00000
     16      10.6277     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2429      2.00000
      2      -3.5779      2.00000
      3      -1.0049      2.00000
      4      -0.3204      2.00000
      5       4.4740      2.00000
      6       4.5966      2.00000
      7       4.9442      2.00000
      8       5.2128      2.00000
      9       5.5872      2.00000
     10       6.7191      2.03472
     11       7.5366     -0.00424
     12       8.7632     -0.00000
     13       9.0521     -0.00000
     14       9.3576     -0.00000
     15       9.6958     -0.00000
     16       9.7140     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6868      2.00000
      2      -3.0204      2.00000
      3      -2.0105      2.00000
      4      -1.3359      2.00000
      5       4.9849      2.00000
      6       5.2531      2.00000
      7       5.6552      2.00000
      8       5.9428      2.00000
      9       6.1657      2.00000
     10       6.9214      1.93069
     11       7.1183      0.56337
     12       7.4483     -0.02062
     13       7.9369     -0.00000
     14       8.0684     -0.00000
     15       8.5124     -0.00000
     16       8.8876     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9307      2.00000
      2      -2.9307      2.00000
      3      -2.2614      2.00000
      4      -2.2614      2.00000
      5       5.5870      2.00000
      6       5.5870      2.00000
      7       6.2941      2.00000
      8       6.2941      2.00000
      9       6.5557      2.00189
     10       6.5557      2.00189
     11       6.9097      1.96665
     12       6.9097      1.96665
     13       7.4917     -0.01008
     14       7.4917     -0.01008
     15       8.1084     -0.00000
     16       8.1084     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5758      2.00000
      2      -3.9285      2.00000
      3      -0.1296      2.00000
      4       0.6282      2.00000
      5       4.1838      2.00000
      6       4.2576      2.00000
      7       4.3628      2.00000
      8       4.8063      2.00000
      9       4.8756      2.00000
     10       6.3789      2.00001
     11       8.1142     -0.00000
     12      10.0848     -0.00000
     13      10.0886     -0.00000
     14      10.4294     -0.00000
     15      10.4730     -0.00000
     16      10.7450     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4634      2.00000
      2      -3.8156      2.00000
      3      -0.3862      2.00000
      4       0.3493      2.00000
      5       3.6349      2.00000
      6       4.2213      2.00000
      7       4.2943      2.00000
      8       5.3071      2.00000
      9       5.7825      2.00000
     10       6.4829      2.00031
     11       7.9604     -0.00000
     12       8.6465     -0.00000
     13       9.3733     -0.00000
     14      10.2381     -0.00000
     15      10.6934     -0.00000
     16      11.1556     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1290      2.00000
      2      -3.4797      2.00000
      3      -1.0819      2.00000
      4      -0.3849      2.00000
      5       3.5264      2.00000
      6       4.1730      2.00000
      7       4.6022      2.00000
      8       6.3127      2.00000
      9       6.6441      2.01132
     10       6.7524      2.04973
     11       7.2176      0.03898
     12       7.5991     -0.00104
     13       7.9279     -0.00000
     14       9.6731     -0.00000
     15      10.6719     -0.00000
     16      11.1252     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5828      2.00000
      2      -2.9302      2.00000
      3      -1.9765      2.00000
      4      -1.3045      2.00000
      5       3.9279      2.00000
      6       4.6093      2.00000
      7       5.0686      2.00000
      8       5.8164      2.00000
      9       6.4712      2.00022
     10       6.5908      2.00407
     11       7.3218     -0.06987
     12       7.4275     -0.02777
     13       7.9952     -0.00000
     14       8.9302     -0.00000
     15       9.6066     -0.00000
     16      10.0607     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8482      2.00000
      2      -2.8482      2.00000
      3      -2.1890      2.00000
      4      -2.1890      2.00000
      5       4.6923      2.00000
      6       4.6923      2.00000
      7       5.3407      2.00000
      8       5.3407      2.00000
      9       5.9197      2.00000
     10       5.9197      2.00000
     11       7.9213     -0.00000
     12       7.9213     -0.00000
     13       8.6034     -0.00000
     14       8.6034     -0.00000
     15       8.9780     -0.00000
     16       8.9780     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2346      2.00000
      2      -3.6031      2.00000
      3      -1.0488      2.00000
      4      -0.2891      2.00000
      5       4.5249      2.00000
      6       4.6787      2.00000
      7       5.0046      2.00000
      8       5.2141      2.00000
      9       5.5095      2.00000
     10       6.6574      2.01420
     11       7.4644     -0.01605
     12       8.7356     -0.00000
     13       9.0418     -0.00000
     14       9.4108     -0.00000
     15       9.7901     -0.00000
     16       9.8552     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1263      2.00000
      2      -3.4939      2.00000
      3      -1.1121      2.00000
      4      -0.3627      2.00000
      5       3.5830      2.00000
      6       4.1462      2.00000
      7       4.6218      2.00000
      8       6.3064      2.00000
      9       6.6652      2.01614
     10       6.7168      2.03374
     11       7.2260      0.01640
     12       7.5790     -0.00167
     13       7.9233     -0.00000
     14       9.7725     -0.00000
     15      10.6075     -0.00000
     16      11.2496     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8066      2.00000
      2      -3.1712      2.00000
      3      -1.3820      2.00000
      4      -0.6646      2.00000
      5       2.8525      2.00000
      6       3.4566      2.00000
      7       4.8739      2.00000
      8       5.6272      2.00000
      9       6.3337      2.00000
     10       6.9138      1.95468
     11       7.1440      0.38371
     12       7.8226     -0.00000
     13       8.5417     -0.00000
     14       9.5164     -0.00000
     15      11.7261     -0.00000
     16      11.9404     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2946      2.00000
      2      -2.6528      2.00000
      3      -1.9362      2.00000
      4      -1.2568      2.00000
      5       2.8034      2.00000
      6       3.4551      2.00000
      7       4.2953      2.00000
      8       4.9413      2.00000
      9       5.5206      2.00000
     10       6.5508      2.00169
     11       7.5865     -0.00140
     12       8.6306     -0.00000
     13       9.4606     -0.00000
     14       9.7848     -0.00000
     15      11.4198     -0.00000
     16      11.7889     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6364      2.00000
      2      -2.6364      2.00000
      3      -1.9816      2.00000
      4      -1.9816      2.00000
      5       3.3445      2.00000
      6       3.3445      2.00000
      7       4.0261      2.00000
      8       4.0261      2.00000
      9       6.0040      2.00000
     10       6.0040      2.00000
     11       8.1657     -0.00000
     12       8.1657     -0.00000
     13      10.4511     -0.00000
     14      10.4511     -0.00000
     15      10.8791     -0.00000
     16      10.8791     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6819      2.00000
      2      -3.0642      2.00000
      3      -2.0467      2.00000
      4      -1.2993      2.00000
      5       5.0496      2.00000
      6       5.3620      2.00000
      7       5.7221      2.00000
      8       5.8859      2.00000
      9       6.0784      2.00000
     10       6.9181      1.94156
     11       7.0630      1.01370
     12       7.4208     -0.03035
     13       7.9186     -0.00000
     14       8.0845     -0.00000
     15       8.6463     -0.00000
     16       9.0380     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5829      2.00000
      2      -2.9635      2.00000
      3      -2.0108      2.00000
      4      -1.2668      2.00000
      5       4.0129      2.00000
      6       4.5547      2.00000
      7       5.1056      2.00000
      8       5.8578      2.00000
      9       6.4086      2.00004
     10       6.5699      2.00260
     11       7.2760     -0.06013
     12       7.4102     -0.03472
     13       8.0420     -0.00000
     14       9.0804     -0.00000
     15       9.5489     -0.00000
     16      10.2460     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2967      2.00000
      2      -2.6716      2.00000
      3      -1.9576      2.00000
      4      -1.2279      2.00000
      5       2.8484      2.00000
      6       3.4136      2.00000
      7       4.3172      2.00000
      8       4.9482      2.00000
      9       5.5374      2.00000
     10       6.4873      2.00035
     11       7.5488     -0.00327
     12       8.6735     -0.00000
     13       9.4969     -0.00000
     14       9.8608     -0.00000
     15      11.3746     -0.00000
     16      11.8834     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8648      2.00000
      2      -2.2274      2.00000
      3      -2.0450      2.00000
      4      -1.3471      2.00000
      5       2.2639      2.00000
      6       2.8625      2.00000
      7       3.1492      2.00000
      8       3.8173      2.00000
      9       5.8119      2.00000
     10       6.4201      2.00005
     11       7.9332     -0.00000
     12       8.6839     -0.00000
     13      10.9704     -0.00000
     14      11.4278     -0.00000
     15      11.5261     -0.00000
     16      12.1627     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3873      2.00000
      2      -2.3873      2.00000
      3      -1.7260      2.00000
      4      -1.7260      2.00000
      5       2.4004      2.00000
      6       2.4004      2.00000
      7       3.0418      2.00000
      8       3.0418      2.00000
      9       6.1713      2.00000
     10       6.1713      2.00000
     11       8.3594     -0.00000
     12       8.3594     -0.00000
     13      11.5486     -0.00000
     14      11.5486     -0.00000
     15      12.1565     -0.00000
     16      12.1565     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0775      2.00000
      2      -2.8064      2.00000
      3      -2.4105      2.00000
      4      -2.1332      2.00000
      5       5.4787      2.00000
      6       5.7416      2.00000
      7       6.1172      2.00000
      8       6.4528      2.00013
      9       6.6711      2.01774
     10       6.6961      2.02567
     11       6.7414      2.04465
     12       7.0383      1.22045
     13       7.4116     -0.03413
     14       7.4872     -0.01091
     15       8.0478     -0.00000
     16       8.3086     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9935      2.00000
      2      -2.7321      2.00000
      3      -2.3256      2.00000
      4      -2.0580      2.00000
      5       4.6529      2.00000
      6       4.8873      2.00000
      7       5.2119      2.00000
      8       5.3719      2.00000
      9       5.8288      2.00000
     10       5.9934      2.00000
     11       7.8069     -0.00000
     12       7.9922     -0.00000
     13       8.5345     -0.00000
     14       8.6712     -0.00000
     15       9.0405     -0.00000
     16       9.2262     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7633      2.00000
      2      -2.5375      2.00000
      3      -2.0927      2.00000
      4      -1.8608      2.00000
      5       3.2932      2.00000
      6       3.4994      2.00000
      7       3.8867      2.00000
      8       4.0945      2.00000
      9       5.8682      2.00000
     10       6.0844      2.00000
     11       8.0672     -0.00000
     12       8.3077     -0.00000
     13      10.3604     -0.00000
     14      10.5134     -0.00000
     15      10.9402     -0.00000
     16      11.0982     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4677      2.00000
      2      -2.3243      2.00000
      3      -1.7925      2.00000
      4      -1.6444      2.00000
      5       2.3595      2.00000
      6       2.4925      2.00000
      7       2.9480      2.00000
      8       3.0849      2.00000
      9       6.0846      2.00000
     10       6.2180      2.00000
     11       8.3078     -0.00000
     12       8.4573     -0.00000
     13      11.5610     -0.00000
     14      11.6827     -0.00000
     15      12.0944     -0.00000
     16      12.1804     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2728      2.00000
      2      -2.2728      2.00000
      3      -1.5929      2.00000
      4      -1.5929      2.00000
      5       2.0627      2.00000
      6       2.0627      2.00000
      7       2.6480      2.00000
      8       2.6480      2.00000
      9       6.2342      2.00000
     10       6.2342      2.00000
     11       8.4675     -0.00000
     12       8.4675     -0.00000
     13      11.3453     -0.00000
     14      11.3453     -0.00000
     15      12.8711      0.00000
     16      12.8711      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7232      2.00000
      2      -3.0088      2.00000
      3      -1.9844      2.00000
      4      -1.3834      2.00000
      5       4.9011      2.00000
      6       5.3188      2.00000
      7       5.6958      2.00000
      8       5.9396      2.00000
      9       6.2048      2.00000
     10       7.0434      1.17866
     11       7.1973      0.10726
     12       7.4937     -0.00972
     13       7.9928     -0.00000
     14       8.0513     -0.00000
     15       8.5305     -0.00000
     16       8.7871     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6233      2.00000
      2      -2.9092      2.00000
      3      -1.9527      2.00000
      4      -1.3454      2.00000
      5       3.9772      2.00000
      6       4.6047      2.00000
      7       4.9719      2.00000
      8       5.9191      2.00000
      9       6.4691      2.00021
     10       6.5935      2.00431
     11       7.3176     -0.07045
     12       7.4789     -0.01262
     13       8.1218     -0.00000
     14       8.8569     -0.00000
     15       9.6317     -0.00000
     16      10.1454     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3340      2.00000
      2      -2.6214      2.00000
      3      -1.9146      2.00000
      4      -1.2863      2.00000
      5       2.8308      2.00000
      6       3.4393      2.00000
      7       4.3825      2.00000
      8       4.8405      2.00000
      9       5.4285      2.00000
     10       6.6205      2.00735
     11       7.7058     -0.00006
     12       8.5608     -0.00000
     13       9.3670     -0.00000
     14       9.9610     -0.00000
     15      11.4348     -0.00000
     16      11.8697     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8947      2.00000
      2      -2.1869      2.00000
      3      -2.0303      2.00000
      4      -1.3670      2.00000
      5       2.2768      2.00000
      6       2.8454      2.00000
      7       3.2104      2.00000
      8       3.7322      2.00000
      9       5.7181      2.00000
     10       6.4707      2.00022
     11       8.0547     -0.00000
     12       8.6327     -0.00000
     13      10.8638     -0.00000
     14      11.5385     -0.00000
     15      11.5804     -0.00000
     16      12.3849     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4010      2.00000
      2      -2.4010      2.00000
      3      -1.7072      2.00000
      4      -1.7072      2.00000
      5       2.4437      2.00000
      6       2.4437      2.00000
      7       2.9825      2.00000
      8       2.9825      2.00000
      9       6.1349      2.00000
     10       6.1349      2.00000
     11       8.4116     -0.00000
     12       8.4116     -0.00000
     13      11.6806     -0.00000
     14      11.6806     -0.00000
     15      12.0626     -0.00000
     16      12.0626     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2630      2.00000
      2      -3.5648      2.00000
      3      -0.9849      2.00000
      4      -0.3764      2.00000
      5       4.4191      2.00000
      6       4.6495      2.00000
      7       4.9613      2.00000
      8       5.2503      2.00000
      9       5.5937      2.00000
     10       6.7706      2.05790
     11       7.6441     -0.00033
     12       8.8191     -0.00000
     13       9.1453     -0.00000
     14       9.3049     -0.00000
     15       9.6003     -0.00000
     16       9.6785     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1543      2.00000
      2      -3.4562      2.00000
      3      -1.0575      2.00000
      4      -0.4374      2.00000
      5       3.5721      2.00000
      6       4.1615      2.00000
      7       4.5221      2.00000
      8       6.2638      2.00000
      9       6.7750      2.05977
     10       6.7951      2.06701
     11       7.3475     -0.06249
     12       7.6734     -0.00015
     13       7.8442     -0.00000
     14       9.5643     -0.00000
     15      10.6727     -0.00000
     16      11.1792     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8331      2.00000
      2      -3.1354      2.00000
      3      -1.3538      2.00000
      4      -0.7030      2.00000
      5       2.8753      2.00000
      6       3.4269      2.00000
      7       4.7844      2.00000
      8       5.6987      2.00000
      9       6.2385      2.00000
     10       7.0001      1.51608
     11       7.2534     -0.03653
     12       7.7484     -0.00001
     13       8.6537     -0.00000
     14       9.4001     -0.00000
     15      11.6972     -0.00000
     16      12.0456     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3178      2.00000
      2      -2.6215      2.00000
      3      -1.9360      2.00000
      4      -1.2570      2.00000
      5       2.8590      2.00000
      6       3.3801      2.00000
      7       4.3751      2.00000
      8       4.8251      2.00000
      9       5.4516      2.00000
     10       6.5631      2.00224
     11       7.6861     -0.00010
     12       8.6189     -0.00000
     13       9.3501     -0.00000
     14       9.9331     -0.00000
     15      11.3037     -0.00000
     16      11.9173     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6521      2.00000
      2      -2.6521      2.00000
      3      -1.9602      2.00000
      4      -1.9602      2.00000
      5       3.4188      2.00000
      6       3.4188      2.00000
      7       3.9240      2.00000
      8       3.9240      2.00000
      9       5.9604      2.00000
     10       5.9604      2.00000
     11       8.2308     -0.00000
     12       8.2308     -0.00000
     13      10.3190     -0.00000
     14      10.3190     -0.00000
     15      11.0415     -0.00000
     16      11.0415     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5902      2.00000
      2      -3.9090      2.00000
      3      -0.0816      2.00000
      4       0.5616      2.00000
      5       4.1277      2.00000
      6       4.2430      2.00000
      7       4.3295      2.00000
      8       4.8243      2.00000
      9       4.9343      2.00000
     10       6.4385      2.00009
     11       8.2326     -0.00000
     12      10.0910     -0.00000
     13      10.1677     -0.00000
     14      10.3051     -0.00000
     15      10.4677     -0.00000
     16      10.6447     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4776      2.00000
      2      -3.7964      2.00000
      3      -0.3526      2.00000
      4       0.3031      2.00000
      5       3.6584      2.00000
      6       4.1883      2.00000
      7       4.2428      2.00000
      8       5.2475      2.00000
      9       5.8748      2.00000
     10       6.5386      2.00127
     11       8.0487     -0.00000
     12       8.7551     -0.00000
     13       9.2421     -0.00000
     14      10.1259     -0.00000
     15      10.6284     -0.00000
     16      11.1426     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1426      2.00000
      2      -3.4613      2.00000
      3      -1.0717      2.00000
      4      -0.3987      2.00000
      5       3.5893      2.00000
      6       4.0906      2.00000
      7       4.5486      2.00000
      8       6.2373      2.00000
      9       6.7545      2.05068
     10       6.7830      2.06292
     11       7.3448     -0.06350
     12       7.6089     -0.00081
     13       7.8311     -0.00000
     14       9.6258     -0.00000
     15      10.5637     -0.00000
     16      11.2631     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5951      2.00000
      2      -2.9136      2.00000
      3      -1.9799      2.00000
      4      -1.2999      2.00000
      5       4.0128      2.00000
      6       4.4970      2.00000
      7       5.0230      2.00000
      8       5.9007      2.00000
      9       6.4213      2.00005
     10       6.5330      2.00111
     11       7.2534     -0.03657
     12       7.4502     -0.02005
     13       8.1329     -0.00000
     14       8.9284     -0.00000
     15       9.4766     -0.00000
     16      10.2257     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8577      2.00000
      2      -2.8577      2.00000
      3      -2.1762      2.00000
      4      -2.1762      2.00000
      5       4.7852      2.00000
      6       4.7852      2.00000
      7       5.2187      2.00000
      8       5.2187      2.00000
      9       5.8889      2.00000
     10       5.8889      2.00000
     11       7.9463     -0.00000
     12       7.9463     -0.00000
     13       8.4906     -0.00000
     14       8.4906     -0.00000
     15       9.1422     -0.00000
     16       9.1422     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.629 -67.065   0.007  -0.002  -0.000   0.012  -0.003  -0.000
-67.065 115.915  -0.012   0.003   0.000  -0.019   0.005   0.000
  0.007  -0.012   9.161  -0.000  -0.000  14.588  -0.000  -0.000
 -0.002   0.003  -0.000   9.160  -0.000  -0.000  14.588  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.588
  0.012  -0.019  14.588  -0.000  -0.000  23.240  -0.001  -0.000
 -0.003   0.005  -0.000  14.588  -0.000  -0.001  23.240  -0.000
 -0.000   0.000  -0.000  -0.000  14.588  -0.000  -0.000  23.240
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.007  -0.028   0.007   0.000   0.006  -0.001   0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.007   0.006   0.011  -0.004  -0.000  -0.003   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.028   0.011   2.609  -0.015   0.000  -0.660   0.010   0.000  -0.000  -0.003   0.000   0.000  -0.002
  0.007  -0.004  -0.015   2.579   0.000   0.010  -0.648   0.000  -0.000   0.022  -0.004   0.000  -0.002
  0.000   0.000   0.000   0.000   2.602   0.000   0.000  -0.657   0.019   0.000   0.000  -0.007  -0.000
  0.006  -0.003  -0.660   0.010   0.000   0.197  -0.004   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.001   0.001   0.010  -0.648   0.000  -0.004   0.193   0.000   0.000  -0.006   0.001   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.657   0.000   0.000   0.196  -0.005   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.019   0.000   0.000  -0.005   0.023   0.000   0.000  -0.002  -0.000
 -0.000  -0.000  -0.003   0.022   0.000   0.001  -0.006   0.000  -0.000   0.006   0.003   0.000  -0.000
 -0.002   0.000   0.000  -0.004   0.000  -0.000   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.007   0.000   0.000   0.002  -0.002  -0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96105    -7.96105    -7.96105
  Ewald    -219.08366  -218.90464  -220.08537    -0.00000    -1.59998    -0.00000
  Hartree     6.89692     6.82844     6.96195    -0.00000    -0.21545    -0.00000
  E(xc)     -80.03772   -80.03097   -80.04109    -0.00000    -0.01543     0.00000
  Local     -95.93606   -95.98710   -95.80783    -0.00000     1.48831    -0.00000
  n-local   330.35690   330.32821   330.46362    -0.50332     0.06606    -1.59374
  augment   -68.34787   -68.31698   -68.39781     0.00000    -0.08067     0.00000
  Kinetic   134.36155   134.08476   134.66945     0.59379     0.54119     0.09534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24900     0.04067    -0.19814     0.00000     0.18403     0.00000
  in kB       3.33053     0.54398    -2.65022     0.00000     2.46152     0.00000
  external pressure =        0.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.78
      direct lattice vectors                 reciprocal lattice vectors
     4.382504914  0.000000000  0.000000000     0.228180007  0.000000000  0.000000000
     0.000000000  4.378989624 -0.483728216     0.000000000  0.226049211 -0.020947405
     0.000000000  0.572535300  6.178385867     0.000000000  0.017698212  0.160214524

  length of vectors
     4.382504914  4.405626302  6.204856855     0.228180007  0.227017708  0.161189082


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.290E-13 0.191E+01 -.109E+01   -.101E-14 -.297E+01 0.136E+01   0.000E+00 0.106E+01 -.285E+00   -.609E-15 -.686E-04 -.127E-03
   -.179E-13 -.100E+01 -.287E+00   0.119E-14 0.985E+00 0.173E+00   0.694E-17 0.157E+00 0.163E+00   0.105E-14 0.487E-04 -.120E-03
   -.287E-13 0.100E+01 0.287E+00   -.596E-14 -.985E+00 -.173E+00   -.694E-17 -.157E+00 -.163E+00   -.492E-15 -.487E-04 0.120E-03
   -.169E-13 -.191E+01 0.109E+01   0.540E-14 0.297E+01 -.136E+01   0.000E+00 -.106E+01 0.285E+00   0.120E-14 0.686E-04 0.127E-03
 -----------------------------------------------------------------------------------------------
   -.925E-13 0.148E-05 0.154E-04   -.389E-15 0.888E-15 0.222E-15   0.000E+00 0.000E+00 0.000E+00   0.115E-14 -.369E-10 -.148E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28688      3.60162      4.30886         0.000000      0.004603     -0.010598
      1.09563      1.35707      4.49645         0.000000      0.136675      0.048697
      3.28688      3.59445      1.19821         0.000000     -0.136675     -0.048697
      1.09563      1.34991      1.38580         0.000000     -0.004603      0.010598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.35473646 eV

  energy  without entropy=      -16.35916421  energy(sigma->0) =      -16.35621238
 
 d Force = 0.1355769E-02[ 0.129E-02, 0.143E-02]  d Energy = 0.3200627E-03 0.104E-02
 d Force = 0.9307555E-03[-0.147E-02, 0.333E-02]  d Ewald  = 0.4724753E+00-0.472E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.3766: real time    4.4393


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0059: real time    0.0080
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9229: real time    0.9271
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9405: real time    0.9468

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.2015548E-02  (-0.2266207E-02)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1851964 magnetization 

 Broyden mixing:
  rms(total) = 0.53829E-02    rms(broyden)= 0.53827E-02
  rms(prec ) = 0.10888E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96129564
  Ewald energy   TEWEN  =      -658.08420080
  -Hartree energ DENC   =       -20.68445990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50479564
  PAW double counting   =      1136.28314003     -920.65698270
  entropy T*S    EENTRO =         0.00526249
  eigenvalues    EBANDS =        38.44379697
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35675164 eV

  energy without entropy =      -16.36201413  energy(sigma->0) =      -16.35850580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9810: real time    0.9856
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9947: real time    1.0103

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1373636E-04  (-0.1003977E-03)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1852395 magnetization 

 Broyden mixing:
  rms(total) = 0.30330E-02    rms(broyden)= 0.30330E-02
  rms(prec ) = 0.65170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6421
  1.6421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96129564
  Ewald energy   TEWEN  =      -658.08420080
  -Hartree energ DENC   =       -20.68412009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50455754
  PAW double counting   =      1136.39348569     -920.76723653
  entropy T*S    EENTRO =         0.00525792
  eigenvalues    EBANDS =        38.44314554
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35673790 eV

  energy without entropy =      -16.36199583  energy(sigma->0) =      -16.35849054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0122: real time    0.0127
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9194: real time    0.9208
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9452

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.5665979E-04  (-0.1174602E-04)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1852490 magnetization 

 Broyden mixing:
  rms(total) = 0.48460E-03    rms(broyden)= 0.48459E-03
  rms(prec ) = 0.78058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6270
  1.0705  2.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96129564
  Ewald energy   TEWEN  =      -658.08420080
  -Hartree energ DENC   =       -20.68381584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50433159
  PAW double counting   =      1136.35091466     -920.72463037
  entropy T*S    EENTRO =         0.00524968
  eigenvalues    EBANDS =        38.44264510
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35668124 eV

  energy without entropy =      -16.36193092  energy(sigma->0) =      -16.35843113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6737: real time    0.6777
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6874: real time    0.7015

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.5022082E-06  (-0.7095601E-06)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1852491 magnetization 

 Broyden mixing:
  rms(total) = 0.25474E-03    rms(broyden)= 0.25474E-03
  rms(prec ) = 0.36359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6180
  2.2967  1.0465  1.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96129564
  Ewald energy   TEWEN  =      -658.08420080
  -Hartree energ DENC   =       -20.68386385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50428481
  PAW double counting   =      1136.32531014     -920.69903240
  entropy T*S    EENTRO =         0.00524920
  eigenvalues    EBANDS =        38.44265286
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35668174 eV

  energy without entropy =      -16.36193094  energy(sigma->0) =      -16.35843148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0111: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6242: real time    0.6256
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6377: real time    0.6397

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1346181E-06  (-0.7494909E-07)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1852491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96129564
  Ewald energy   TEWEN  =      -658.08420080
  -Hartree energ DENC   =       -20.68390015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50425777
  PAW double counting   =      1136.29398380     -920.66771615
  entropy T*S    EENTRO =         0.00524947
  eigenvalues    EBANDS =        38.44267180
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.35668188 eV

  energy without entropy =      -16.36193135  energy(sigma->0) =      -16.35843170


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8446       2 -85.8596       3 -85.8596       4 -85.8446
 
 
 
 E-fermi :   7.0633     XC(G=0):  -9.6103     alpha+bet :-11.9550


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2626      2.00000
      2      -2.8419      2.00000
      3      -0.2990      2.00000
      4       1.5409      2.00000
      5       2.4265      2.00000
      6       3.5848      2.00000
      7       3.6791      2.00000
      8       5.3518      2.00000
      9       5.5147      2.00000
     10       5.5879      2.00000
     11       9.3024     -0.00000
     12      10.3553     -0.00000
     13      10.3559     -0.00000
     14      10.4378     -0.00000
     15      11.5376     -0.00000
     16      11.7963     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1494      2.00000
      2      -2.7275      2.00000
      3      -0.7007      2.00000
      4       1.6320      2.00000
      5       1.9783      2.00000
      6       3.7656      2.00000
      7       3.8497      2.00000
      8       5.2867      2.00000
      9       5.5932      2.00000
     10       5.9304      2.00000
     11       9.5322     -0.00000
     12       9.6868     -0.00000
     13       9.8627     -0.00000
     14      10.4955     -0.00000
     15      11.4546     -0.00000
     16      11.6144     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8121      2.00000
      2      -2.3858      2.00000
      3      -1.5951      2.00000
      4       0.9490      2.00000
      5       1.9889      2.00000
      6       4.1434      2.00000
      7       4.4405      2.00000
      8       4.7248      2.00000
      9       6.0326      2.00000
     10       6.7216      2.03635
     11       8.2354     -0.00000
     12       8.4448     -0.00000
     13      10.2413     -0.00000
     14      10.7437     -0.00000
     15      10.8060     -0.00000
     16      11.1020     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2585      2.00000
      2      -2.5919      2.00000
      3      -1.8230      2.00000
      4      -0.1054      2.00000
      5       2.5006      2.00000
      6       3.9580      2.00000
      7       4.8110      2.00000
      8       5.1912      2.00000
      9       6.7498      2.04913
     10       6.9185      1.93600
     11       7.2047      0.07546
     12       7.5911     -0.00122
     13       8.9261     -0.00000
     14       9.6204     -0.00000
     15      11.2842     -0.00000
     16      12.1007     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5063      2.00000
      2      -3.5063      2.00000
      3      -1.0529      2.00000
      4      -1.0529      2.00000
      5       3.1787      2.00000
      6       3.1787      2.00000
      7       5.7148      2.00000
      8       5.7148      2.00000
      9       6.1436      2.00000
     10       6.1436      2.00000
     11       7.7172     -0.00004
     12       7.7172     -0.00004
     13       8.5709     -0.00000
     14       8.5709     -0.00000
     15      11.8303     -0.00000
     16      11.8303     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1506      2.00000
      2      -2.7288      2.00000
      3      -0.7067      2.00000
      4       1.6310      2.00000
      5       1.9735      2.00000
      6       3.7232      2.00000
      7       3.9063      2.00000
      8       5.3025      2.00000
      9       5.6578      2.00000
     10       5.8684      2.00000
     11       9.5879     -0.00000
     12       9.5888     -0.00000
     13       9.9154     -0.00000
     14      10.4934     -0.00000
     15      11.3890     -0.00000
     16      11.5096     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0385      2.00000
      2      -2.6153      2.00000
      3      -0.9676      2.00000
      4       1.5951      2.00000
      5       1.8186      2.00000
      6       3.1833      2.00000
      7       4.7700      2.00000
      8       5.0383      2.00000
      9       5.1872      2.00000
     10       6.8271      2.07030
     11       8.1287     -0.00000
     12      10.1657     -0.00000
     13      10.2715     -0.00000
     14      10.5743     -0.00000
     15      10.6359     -0.00000
     16      10.9554     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7053      2.00000
      2      -2.2769      2.00000
      3      -1.6672      2.00000
      4       0.8781      2.00000
      5       2.0861      2.00000
      6       3.0746      2.00000
      7       4.6409      2.00000
      8       5.0616      2.00000
      9       5.7859      2.00000
     10       6.6443      2.01161
     11       7.9327     -0.00000
     12       8.8257     -0.00000
     13      10.0635     -0.00000
     14      10.6609     -0.00000
     15      10.8868     -0.00000
     16      11.3932     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1612      2.00000
      2      -2.5606      2.00000
      3      -1.7218      2.00000
      4      -0.0663      2.00000
      5       2.5832      2.00000
      6       3.4677      2.00000
      7       3.9622      2.00000
      8       5.3107      2.00000
      9       5.5387      2.00000
     10       6.8010      2.06885
     11       7.4802     -0.01206
     12       8.9620     -0.00000
     13       9.0192     -0.00000
     14      10.7858     -0.00000
     15      11.1894     -0.00000
     16      11.2846     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4293      2.00000
      2      -3.4293      2.00000
      3      -0.9698      2.00000
      4      -0.9698      2.00000
      5       3.2333      2.00000
      6       3.2333      2.00000
      7       4.2423      2.00000
      8       4.2423      2.00000
      9       6.3731      2.00001
     10       6.3731      2.00001
     11       7.8423     -0.00000
     12       7.8423     -0.00000
     13      10.0659     -0.00000
     14      10.0659     -0.00000
     15      11.2826     -0.00000
     16      11.2826     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8169      2.00000
      2      -2.3916      2.00000
      3      -1.6049      2.00000
      4       0.9369      2.00000
      5       1.9860      2.00000
      6       4.1351      2.00000
      7       4.5013      2.00000
      8       4.7240      2.00000
      9       6.0831      2.00000
     10       6.7140      2.03314
     11       8.2348     -0.00000
     12       8.4852     -0.00000
     13      10.2438     -0.00000
     14      10.7674     -0.00000
     15      10.7924     -0.00000
     16      11.0798     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7090      2.00000
      2      -2.2812      2.00000
      3      -1.6738      2.00000
      4       0.8700      2.00000
      5       2.0839      2.00000
      6       3.0857      2.00000
      7       4.6426      2.00000
      8       5.0836      2.00000
      9       5.8079      2.00000
     10       6.6497      2.01275
     11       7.9517     -0.00000
     12       8.8321     -0.00000
     13      10.0819     -0.00000
     14      10.6354     -0.00000
     15      10.8793     -0.00000
     16      11.3753     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3904      2.00000
      2      -1.9608      2.00000
      3      -1.9506      2.00000
      4       0.5785      2.00000
      5       2.3700      2.00000
      6       2.3901      2.00000
      7       4.3029      2.00000
      8       4.4483      2.00000
      9       5.1112      2.00000
     10       7.2681     -0.05491
     11       7.3214     -0.06969
     12       9.4636     -0.00000
     13       9.9888     -0.00000
     14      11.0540     -0.00000
     15      11.1868     -0.00000
     16      12.3047     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8799      2.00000
      2      -2.5207      2.00000
      3      -1.4285      2.00000
      4      -0.0104      2.00000
      5       2.3403      2.00000
      6       2.8185      2.00000
      7       3.8308      2.00000
      8       3.9363      2.00000
      9       4.3776      2.00000
     10       5.9907      2.00000
     11       8.6166     -0.00000
     12       9.8506     -0.00000
     13      10.7190     -0.00000
     14      10.8084     -0.00000
     15      10.9425     -0.00000
     16      11.9702     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2228      2.00000
      2      -3.2228      2.00000
      3      -0.7457      2.00000
      4      -0.7457      2.00000
      5       2.8726      2.00000
      6       2.8726      2.00000
      7       3.3746      2.00000
      8       3.3746      2.00000
      9       4.9801      2.00000
     10       4.9801      2.00000
     11       9.7875     -0.00000
     12       9.7875     -0.00000
     13      10.2015     -0.00000
     14      10.2015     -0.00000
     15      11.9653     -0.00000
     16      11.9653     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2714      2.00000
      2      -2.5968      2.00000
      3      -1.8374      2.00000
      4      -0.1119      2.00000
      5       2.4928      2.00000
      6       3.9566      2.00000
      7       4.8093      2.00000
      8       5.2704      2.00000
      9       6.7733      2.05963
     10       6.9182      1.93709
     11       7.2695     -0.05611
     12       7.6312     -0.00045
     13       8.9263     -0.00000
     14       9.6701     -0.00000
     15      11.2410     -0.00000
     16      11.6048     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1727      2.00000
      2      -2.5641      2.00000
      3      -1.7348      2.00000
      4      -0.0712      2.00000
      5       2.5764      2.00000
      6       3.4844      2.00000
      7       3.9619      2.00000
      8       5.3364      2.00000
      9       5.5678      2.00000
     10       6.8264      2.07039
     11       7.5123     -0.00670
     12       8.9901     -0.00000
     13       9.0535     -0.00000
     14      10.7559     -0.00000
     15      11.2138     -0.00000
     16      11.2625     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8874      2.00000
      2      -2.5210      2.00000
      3      -1.4370      2.00000
      4      -0.0113      2.00000
      5       2.3466      2.00000
      6       2.8142      2.00000
      7       3.8436      2.00000
      8       3.9372      2.00000
      9       4.3850      2.00000
     10       6.0048      2.00000
     11       8.6398     -0.00000
     12       9.8465     -0.00000
     13      10.7284     -0.00000
     14      10.8438     -0.00000
     15      10.9468     -0.00000
     16      11.9841     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4560      2.00000
      2      -2.6234      2.00000
      3      -0.9834      2.00000
      4      -0.1083      2.00000
      5       1.7930      2.00000
      6       2.6681      2.00000
      7       3.1610      2.00000
      8       3.7296      2.00000
      9       3.8724      2.00000
     10       4.7837      2.00000
     11       9.3604     -0.00000
     12       9.9924     -0.00000
     13      10.2889     -0.00000
     14      11.9528     -0.00000
     15      12.1446     -0.00000
     16      12.4483     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9760      2.00000
      2      -2.9760      2.00000
      3      -0.4761      2.00000
      4      -0.4761      2.00000
      5       1.9285      2.00000
      6       1.9285      2.00000
      7       3.5241      2.00000
      8       3.5241      2.00000
      9       3.9814      2.00000
     10       3.9814      2.00000
     11       9.4303     -0.00000
     12       9.4303     -0.00000
     13      11.5377     -0.00000
     14      11.5377     -0.00000
     15      12.4609     -0.00000
     16      12.4609     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6350      2.00000
      2      -3.3955      2.00000
      3      -1.1905      2.00000
      4      -0.9367      2.00000
      5       3.0863      2.00000
      6       3.2607      2.00000
      7       5.6001      2.00000
      8       5.8989      2.00000
      9       6.1432      2.00000
     10       6.2356      2.00000
     11       7.5837     -0.00145
     12       7.9019     -0.00000
     13       8.5734     -0.00000
     14       8.6406     -0.00000
     15      11.5907     -0.00000
     16      11.7631     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5525      2.00000
      2      -3.3219      2.00000
      3      -1.1021      2.00000
      4      -0.8564      2.00000
      5       3.1465      2.00000
      6       3.3113      2.00000
      7       4.1611      2.00000
      8       4.3706      2.00000
      9       6.2910      2.00000
     10       6.5211      2.00086
     11       7.7941     -0.00000
     12       7.9568     -0.00000
     13      10.0432     -0.00000
     14      10.1795     -0.00000
     15      11.1415     -0.00000
     16      11.3084     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3271      2.00000
      2      -3.1285      2.00000
      3      -0.8593      2.00000
      4      -0.6440      2.00000
      5       2.7941      2.00000
      6       2.9759      2.00000
      7       3.3052      2.00000
      8       3.4386      2.00000
      9       4.8927      2.00000
     10       5.0961      2.00000
     11       9.7621     -0.00000
     12       9.8900     -0.00000
     13      10.1309     -0.00000
     14      10.2618     -0.00000
     15      11.9649     -0.00000
     16      12.0522     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0403      2.00000
      2      -2.9147      2.00000
      3      -0.5482      2.00000
      4      -0.4077      2.00000
      5       1.8733      2.00000
      6       1.9904      2.00000
      7       3.4894      2.00000
      8       3.5594      2.00000
      9       3.9124      2.00000
     10       4.0561      2.00000
     11       9.3913     -0.00000
     12       9.4700     -0.00000
     13      11.5236     -0.00000
     14      11.5903     -0.00000
     15      12.4263     -0.00000
     16      12.4974     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8564      2.00000
      2      -2.8564      2.00000
      3      -0.3465      2.00000
      4      -0.3465      2.00000
      5       1.5839      2.00000
      6       1.5839      2.00000
      7       3.5208      2.00000
      8       3.5208      2.00000
      9       3.6691      2.00000
     10       3.6691      2.00000
     11       9.1492     -0.00000
     12       9.1492     -0.00000
     13      12.3592     -0.00000
     14      12.3592     -0.00000
     15      12.5175     -0.00000
     16      12.5175     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1177      2.00000
      2      -3.2566      2.00000
      3      -0.1496      2.00000
      4       1.8736      2.00000
      5       2.3272      2.00000
      6       3.7186      2.00000
      7       3.7202      2.00000
      8       5.1459      2.00000
      9       5.2493      2.00000
     10       6.4923      2.00041
     11       8.7838     -0.00000
     12       9.4106     -0.00000
     13      10.4914     -0.00000
     14      10.5391     -0.00000
     15      11.2559     -0.00000
     16      11.8265     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0045      2.00000
      2      -3.1426      2.00000
      3      -0.5525      2.00000
      4       1.4405      2.00000
      5       2.4204      2.00000
      6       3.8424      2.00000
      7       3.9875      2.00000
      8       5.2950      2.00000
      9       5.5411      2.00000
     10       6.3258      2.00000
     11       8.8794     -0.00000
     12       9.6611     -0.00000
     13       9.8465     -0.00000
     14       9.9757     -0.00000
     15      11.2231     -0.00000
     16      11.4636     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6671      2.00000
      2      -2.8026      2.00000
      3      -1.4483      2.00000
      4       0.4892      2.00000
      5       2.7353      2.00000
      6       4.2370      2.00000
      7       4.5785      2.00000
      8       5.4610      2.00000
      9       5.7760      2.00000
     10       6.4851      2.00034
     11       8.3693     -0.00000
     12       8.5482     -0.00000
     13       9.2508     -0.00000
     14       9.9750     -0.00000
     15      10.3933     -0.00000
     16      11.1488     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1134      2.00000
      2      -2.4461      2.00000
      3      -2.2432      2.00000
      4      -0.5448      2.00000
      5       3.2512      2.00000
      6       4.6356      2.00000
      7       5.0214      2.00000
      8       5.3283      2.00000
      9       6.4795      2.00029
     10       7.0468      1.13895
     11       7.2212      0.02543
     12       7.3586     -0.05739
     13       8.6166     -0.00000
     14       9.2337     -0.00000
     15       9.7834     -0.00000
     16      11.1559     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3609      2.00000
      2      -3.3609      2.00000
      3      -1.4798      2.00000
      4      -1.4798      2.00000
      5       3.9280      2.00000
      6       3.9280      2.00000
      7       5.8556      2.00000
      8       5.8556      2.00000
      9       6.2786      2.00000
     10       6.2786      2.00000
     11       7.4277     -0.02722
     12       7.4277     -0.02722
     13       8.1868     -0.00000
     14       8.1868     -0.00000
     15      10.4386     -0.00000
     16      10.4386     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0021      2.00000
      2      -3.1525      2.00000
      3      -0.5702      2.00000
      4       1.4655      2.00000
      5       2.4376      2.00000
      6       3.8625      2.00000
      7       3.9976      2.00000
      8       5.3844      2.00000
      9       5.4047      2.00000
     10       6.3222      2.00000
     11       8.8554     -0.00000
     12       9.7055     -0.00000
     13       9.7165     -0.00000
     14      10.0355     -0.00000
     15      11.3009     -0.00000
     16      11.3658     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8900      2.00000
      2      -3.0394      2.00000
      3      -0.8281      2.00000
      4       1.1773      2.00000
      5       2.5401      2.00000
      6       3.2773      2.00000
      7       4.8057      2.00000
      8       4.9125      2.00000
      9       5.8496      2.00000
     10       6.6565      2.01430
     11       8.2346     -0.00000
     12       8.9733     -0.00000
     13      10.0112     -0.00000
     14      10.2860     -0.00000
     15      10.7536     -0.00000
     16      11.3292     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5569      2.00000
      2      -2.7025      2.00000
      3      -1.5230      2.00000
      4       0.4248      2.00000
      5       2.8483      2.00000
      6       3.1708      2.00000
      7       4.7850      2.00000
      8       5.4306      2.00000
      9       5.9535      2.00000
     10       6.7579      2.05287
     11       7.6085     -0.00080
     12       8.5293     -0.00000
     13       9.3055     -0.00000
     14      10.2451     -0.00000
     15      11.0085     -0.00000
     16      11.5303     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0129      2.00000
      2      -2.4138      2.00000
      3      -2.1508      2.00000
      4      -0.5106      2.00000
      5       3.3448      2.00000
      6       3.5648      2.00000
      7       4.7321      2.00000
      8       5.2987      2.00000
      9       5.4289      2.00000
     10       6.9564      1.77724
     11       7.2089      0.06159
     12       8.6251     -0.00000
     13       9.1019     -0.00000
     14       9.8368     -0.00000
     15      10.7167     -0.00000
     16      10.9643     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2815      2.00000
      2      -3.2815      2.00000
      3      -1.4047      2.00000
      4      -1.4047      2.00000
      5       3.9668      2.00000
      6       3.9668      2.00000
      7       4.3901      2.00000
      8       4.3901      2.00000
      9       6.1079      2.00000
     10       6.1079      2.00000
     11       8.0027     -0.00000
     12       8.0027     -0.00000
     13       9.6426     -0.00000
     14       9.6426     -0.00000
     15      10.4474     -0.00000
     16      10.4474     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6649      2.00000
      2      -2.8249      2.00000
      3      -1.4739      2.00000
      4       0.5181      2.00000
      5       2.7654      2.00000
      6       4.2785      2.00000
      7       4.6015      2.00000
      8       5.3837      2.00000
      9       5.7994      2.00000
     10       6.4824      2.00032
     11       8.3508     -0.00000
     12       8.5773     -0.00000
     13       9.1755     -0.00000
     14       9.9982     -0.00000
     15      10.4846     -0.00000
     16      11.1960     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5570      2.00000
      2      -2.7152      2.00000
      3      -1.5405      2.00000
      4       0.4454      2.00000
      5       2.8633      2.00000
      6       3.2031      2.00000
      7       4.7387      2.00000
      8       5.4086      2.00000
      9       5.9761      2.00000
     10       6.7663      2.05662
     11       7.6426     -0.00033
     12       8.5283     -0.00000
     13       9.2753     -0.00000
     14      10.2112     -0.00000
     15      11.0524     -0.00000
     16      11.5252     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2387      2.00000
      2      -2.3907      2.00000
      3      -1.8171      2.00000
      4       0.1417      2.00000
      5       2.4895      2.00000
      6       3.1490      2.00000
      7       4.0719      2.00000
      8       5.1692      2.00000
      9       5.2418      2.00000
     10       7.0045      1.47494
     11       7.4496     -0.01984
     12       9.1176     -0.00000
     13       9.5500     -0.00000
     14      10.4518     -0.00000
     15      11.3229     -0.00000
     16      12.0231     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7288      2.00000
      2      -2.3745      2.00000
      3      -1.8685      2.00000
      4      -0.4573      2.00000
      5       2.4402      2.00000
      6       3.5668      2.00000
      7       3.9816      2.00000
      8       4.0882      2.00000
      9       4.7525      2.00000
     10       5.7127      2.00000
     11       8.7660     -0.00000
     12       9.9543     -0.00000
     13      10.2592     -0.00000
     14      10.4309     -0.00000
     15      10.9922     -0.00000
     16      11.5515     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0732      2.00000
      2      -3.0732      2.00000
      3      -1.1908      2.00000
      4      -1.1908      2.00000
      5       2.9719      2.00000
      6       2.9719      2.00000
      7       4.1590      2.00000
      8       4.1590      2.00000
      9       4.7255      2.00000
     10       4.7255      2.00000
     11       9.8956     -0.00000
     12       9.8956     -0.00000
     13      10.3716     -0.00000
     14      10.3716     -0.00000
     15      11.1537     -0.00000
     16      11.1537     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1161      2.00000
      2      -2.4663      2.00000
      3      -2.2816      2.00000
      4      -0.5123      2.00000
      5       3.2902      2.00000
      6       4.6141      2.00000
      7       4.9568      2.00000
      8       5.4440      2.00000
      9       6.4809      2.00030
     10       7.0334      1.24998
     11       7.2406     -0.01800
     12       7.3883     -0.04385
     13       8.6740     -0.00000
     14       9.2359     -0.00000
     15       9.7511     -0.00000
     16      11.2473     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0175      2.00000
      2      -2.4323      2.00000
      3      -2.1800      2.00000
      4      -0.4769      2.00000
      5       3.3706      2.00000
      6       3.6136      2.00000
      7       4.6341      2.00000
      8       5.2892      2.00000
      9       5.4646      2.00000
     10       6.9762      1.66530
     11       7.2200      0.02866
     12       8.6704     -0.00000
     13       9.0978     -0.00000
     14       9.7418     -0.00000
     15      10.8672     -0.00000
     16      11.0845     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7328      2.00000
      2      -2.3852      2.00000
      3      -1.8852      2.00000
      4      -0.4312      2.00000
      5       2.4655      2.00000
      6       3.5804      2.00000
      7       3.9958      2.00000
      8       4.0295      2.00000
      9       4.7389      2.00000
     10       5.7187      2.00000
     11       8.7792     -0.00000
     12       9.9245     -0.00000
     13      10.2506     -0.00000
     14      10.5551     -0.00000
     15      10.9721     -0.00000
     16      11.6323     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3029      2.00000
      2      -2.4806      2.00000
      3      -1.4353      2.00000
      4      -0.5463      2.00000
      5       1.8969      2.00000
      6       2.7707      2.00000
      7       3.4900      2.00000
      8       3.9624      2.00000
      9       4.5010      2.00000
     10       4.6342      2.00000
     11       9.8383     -0.00000
     12      10.0822     -0.00000
     13      10.4073     -0.00000
     14      10.9962     -0.00000
     15      11.4416     -0.00000
     16      12.0937     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8265      2.00000
      2      -2.8265      2.00000
      3      -0.9275      2.00000
      4      -0.9275      2.00000
      5       2.0321      2.00000
      6       2.0321      2.00000
      7       3.6778      2.00000
      8       3.6778      2.00000
      9       4.3600      2.00000
     10       4.3600      2.00000
     11       9.8562     -0.00000
     12       9.8562     -0.00000
     13      11.0243     -0.00000
     14      11.0243     -0.00000
     15      11.7540     -0.00000
     16      11.7540     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4906      2.00000
      2      -3.2493      2.00000
      3      -1.6181      2.00000
      4      -1.3610      2.00000
      5       3.8132      2.00000
      6       4.0328      2.00000
      7       5.7360      2.00000
      8       6.0369      2.00000
      9       6.2839      2.00000
     10       6.3791      2.00001
     11       7.3015     -0.07055
     12       7.6200     -0.00059
     13       8.1408     -0.00000
     14       8.2491     -0.00000
     15      10.2936     -0.00000
     16      10.5840     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4080      2.00000
      2      -3.1756      2.00000
      3      -1.5318      2.00000
      4      -1.2833      2.00000
      5       3.8540      2.00000
      6       4.0575      2.00000
      7       4.3275      2.00000
      8       4.5330      2.00000
      9       5.9766      2.00000
     10       6.2059      2.00000
     11       7.9259     -0.00000
     12       8.0893     -0.00000
     13       9.6392     -0.00000
     14       9.7963     -0.00000
     15      10.3666     -0.00000
     16      10.6253     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1822      2.00000
      2      -2.9819      2.00000
      3      -1.2948      2.00000
      4      -1.0783      2.00000
      5       2.9114      2.00000
      6       3.0939      2.00000
      7       4.0357      2.00000
      8       4.2074      2.00000
      9       4.6287      2.00000
     10       4.8103      2.00000
     11       9.8564     -0.00000
     12       9.9530     -0.00000
     13      10.2976     -0.00000
     14      10.4720     -0.00000
     15      11.1881     -0.00000
     16      11.3620     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8947      2.00000
      2      -2.7680      2.00000
      3      -0.9904      2.00000
      4      -0.8507      2.00000
      5       1.9875      2.00000
      6       2.1051      2.00000
      7       3.5841      2.00000
      8       3.7067      2.00000
      9       4.3184      2.00000
     10       4.4027      2.00000
     11       9.8407     -0.00000
     12       9.9423     -0.00000
     13      11.0056     -0.00000
     14      11.1141     -0.00000
     15      11.7130     -0.00000
     16      11.7793     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7100      2.00000
      2      -2.7100      2.00000
      3      -0.7914      2.00000
      4      -0.7914      2.00000
      5       1.6910      2.00000
      6       1.6910      2.00000
      7       3.2790      2.00000
      8       3.2790      2.00000
      9       4.4232      2.00000
     10       4.4232      2.00000
     11       9.6511     -0.00000
     12       9.6511     -0.00000
     13      11.1216     -0.00000
     14      11.1216     -0.00000
     15      12.5008     -0.00000
     16      12.5008     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1365      2.00000
      2      -2.4372      2.00000
      3      -2.2304      2.00000
      4      -0.5881      2.00000
      5       3.1945      2.00000
      6       4.7454      2.00000
      7       4.9346      2.00000
      8       5.4319      2.00000
      9       6.5215      2.00086
     10       7.0714      0.93172
     11       7.2944     -0.06930
     12       7.4207     -0.02986
     13       8.6026     -0.00000
     14       9.1707     -0.00000
     15       9.9000     -0.00000
     16      11.0242     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0376      2.00000
      2      -2.4048      2.00000
      3      -2.1304      2.00000
      4      -0.5478      2.00000
      5       3.2781      2.00000
      6       3.5935      2.00000
      7       4.7850      2.00000
      8       5.3021      2.00000
      9       5.4998      2.00000
     10       6.9497      1.81054
     11       7.1409      0.39526
     12       8.7341     -0.00000
     13       9.1243     -0.00000
     14       9.9227     -0.00000
     15      10.7749     -0.00000
     16      10.9410     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7513      2.00000
      2      -2.3644      2.00000
      3      -1.8398      2.00000
      4      -0.4841      2.00000
      5       2.4558      2.00000
      6       3.4995      2.00000
      7       4.0198      2.00000
      8       4.0783      2.00000
      9       4.8025      2.00000
     10       5.6496      2.00000
     11       8.7468     -0.00000
     12      10.0413     -0.00000
     13      10.2654     -0.00000
     14      10.6022     -0.00000
     15      11.0140     -0.00000
     16      11.4715     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3177      2.00000
      2      -2.4734      2.00000
      3      -1.3988      2.00000
      4      -0.5641      2.00000
      5       1.9026      2.00000
      6       2.8009      2.00000
      7       3.4771      2.00000
      8       3.8656      2.00000
      9       4.4814      2.00000
     10       4.6579      2.00000
     11       9.8601     -0.00000
     12      10.1970     -0.00000
     13      10.3768     -0.00000
     14      11.1086     -0.00000
     15      11.3790     -0.00000
     16      12.0866     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8332      2.00000
      2      -2.8332      2.00000
      3      -0.9103      2.00000
      4      -0.9103      2.00000
      5       2.0538      2.00000
      6       2.0538      2.00000
      7       3.6081      2.00000
      8       3.6081      2.00000
      9       4.3605      2.00000
     10       4.3605      2.00000
     11       9.9323     -0.00000
     12       9.9323     -0.00000
     13      11.0894     -0.00000
     14      11.0894     -0.00000
     15      11.6935     -0.00000
     16      11.6935     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6790      2.00000
      2      -2.7910      2.00000
      3      -1.4425      2.00000
      4       0.4381      2.00000
      5       2.6985      2.00000
      6       4.2635      2.00000
      7       4.5811      2.00000
      8       5.5535      2.00000
      9       5.8269      2.00000
     10       6.4891      2.00038
     11       8.3932     -0.00000
     12       8.5964     -0.00000
     13       9.3201     -0.00000
     14       9.9153     -0.00000
     15      10.3898     -0.00000
     16      11.1389     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5709      2.00000
      2      -2.6818      2.00000
      3      -1.5136      2.00000
      4       0.3770      2.00000
      5       2.7979      2.00000
      6       3.1958      2.00000
      7       4.7805      2.00000
      8       5.4903      2.00000
      9       5.9566      2.00000
     10       6.8075      2.07008
     11       7.6956     -0.00007
     12       8.4358     -0.00000
     13       9.3832     -0.00000
     14      10.2555     -0.00000
     15      11.0294     -0.00000
     16      11.4617     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2518      2.00000
      2      -2.3590      2.00000
      3      -1.8032      2.00000
      4       0.1069      2.00000
      5       2.4998      2.00000
      6       3.0872      2.00000
      7       4.0485      2.00000
      8       5.2457      2.00000
      9       5.2737      2.00000
     10       6.9115      1.95768
     11       7.4072     -0.03541
     12       9.2058     -0.00000
     13       9.6620     -0.00000
     14      10.4936     -0.00000
     15      11.3092     -0.00000
     16      11.9243     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7403      2.00000
      2      -2.3743      2.00000
      3      -1.8406      2.00000
      4      -0.4571      2.00000
      5       2.4676      2.00000
      6       3.5195      2.00000
      7       3.9988      2.00000
      8       4.0200      2.00000
      9       4.7877      2.00000
     10       5.6292      2.00000
     11       8.7153     -0.00000
     12      10.0540     -0.00000
     13      10.3500     -0.00000
     14      10.5514     -0.00000
     15      10.9263     -0.00000
     16      11.5475     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0809      2.00000
      2      -3.0809      2.00000
      3      -1.1715      2.00000
      4      -1.1715      2.00000
      5       3.0088      2.00000
      6       3.0088      2.00000
      7       4.0908      2.00000
      8       4.0908      2.00000
      9       4.6864      2.00000
     10       4.6864      2.00000
     11       9.8635     -0.00000
     12       9.8635     -0.00000
     13      10.4360     -0.00000
     14      10.4360     -0.00000
     15      11.2587     -0.00000
     16      11.2587     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0092      2.00000
      2      -3.1353      2.00000
      3      -0.5469      2.00000
      4       1.4032      2.00000
      5       2.4015      2.00000
      6       3.8550      2.00000
      7       3.9795      2.00000
      8       5.3981      2.00000
      9       5.5189      2.00000
     10       6.3302      2.00000
     11       8.9015     -0.00000
     12       9.7306     -0.00000
     13       9.7454     -0.00000
     14      10.0526     -0.00000
     15      11.2245     -0.00000
     16      11.3853     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8971      2.00000
      2      -3.0224      2.00000
      3      -0.8117      2.00000
      4       1.1347      2.00000
      5       2.5059      2.00000
      6       3.2872      2.00000
      7       4.7710      2.00000
      8       4.8961      2.00000
      9       5.9594      2.00000
     10       6.6734      2.01875
     11       8.2729     -0.00000
     12       9.0445     -0.00000
     13       9.9081     -0.00000
     14      10.2598     -0.00000
     15      10.7456     -0.00000
     16      11.3568     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5637      2.00000
      2      -2.6863      2.00000
      3      -1.5179      2.00000
      4       0.4125      2.00000
      5       2.8177      2.00000
      6       3.2003      2.00000
      7       4.6920      2.00000
      8       5.4974      2.00000
      9       5.9107      2.00000
     10       6.8043      2.06953
     11       7.6916     -0.00008
     12       8.4229     -0.00000
     13       9.3709     -0.00000
     14      10.1823     -0.00000
     15      11.0877     -0.00000
     16      11.5398     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0190      2.00000
      2      -2.4154      2.00000
      3      -2.1361      2.00000
      4      -0.5063      2.00000
      5       3.3188      2.00000
      6       3.6041      2.00000
      7       4.6841      2.00000
      8       5.2614      2.00000
      9       5.4766      2.00000
     10       6.9048      1.97635
     11       7.0990      0.70314
     12       8.7421     -0.00000
     13       9.0556     -0.00000
     14       9.8729     -0.00000
     15      10.8318     -0.00000
     16      11.0494     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2862      2.00000
      2      -3.2862      2.00000
      3      -1.3932      2.00000
      4      -1.3932      2.00000
      5       3.9489      2.00000
      6       3.9489      2.00000
      7       4.4297      2.00000
      8       4.4297      2.00000
      9       6.0148      2.00000
     10       6.0148      2.00000
     11       7.9437     -0.00000
     12       7.9437     -0.00000
     13       9.7757     -0.00000
     14       9.7757     -0.00000
     15      10.4873     -0.00000
     16      10.4873     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6920      2.00000
      2      -4.0240      2.00000
      3       0.2950      2.00000
      4       1.0125      2.00000
      5       4.0430      2.00000
      6       4.0721      2.00000
      7       4.1068      2.00000
      8       4.5954      2.00000
      9       4.6743      2.00000
     10       6.3240      2.00000
     11       8.4145     -0.00000
     12       9.7730     -0.00000
     13      10.4284     -0.00000
     14      10.6727     -0.00000
     15      10.8743     -0.00000
     16      10.9175     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5787      2.00000
      2      -3.9105      2.00000
      3      -0.1126      2.00000
      4       0.5925      2.00000
      5       4.1606      2.00000
      6       4.1955      2.00000
      7       4.3774      2.00000
      8       4.7453      2.00000
      9       4.9713      2.00000
     10       6.4306      2.00007
     11       8.1654     -0.00000
     12      10.0161     -0.00000
     13      10.2337     -0.00000
     14      10.2701     -0.00000
     15      10.5295     -0.00000
     16      10.6295     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2410      2.00000
      2      -3.5721      2.00000
      3      -1.0148      2.00000
      4      -0.3261      2.00000
      5       4.4849      2.00000
      6       4.5993      2.00000
      7       4.9432      2.00000
      8       5.2160      2.00000
      9       5.5845      2.00000
     10       6.7381      2.04373
     11       7.5384     -0.00397
     12       8.7547     -0.00000
     13       9.0428     -0.00000
     14       9.3529     -0.00000
     15       9.6928     -0.00000
     16       9.7212     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6868      2.00000
      2      -3.0163      2.00000
      3      -2.0163      2.00000
      4      -1.3376      2.00000
      5       4.9940      2.00000
      6       5.2553      2.00000
      7       5.6562      2.00000
      8       5.9445      2.00000
      9       6.1622      2.00000
     10       6.9288      1.89986
     11       7.1288      0.47762
     12       7.4412     -0.02246
     13       7.9351     -0.00000
     14       8.0648     -0.00000
     15       8.5076     -0.00000
     16       8.9011     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9332      2.00000
      2      -2.9332      2.00000
      3      -2.2598      2.00000
      4      -2.2598      2.00000
      5       5.5934      2.00000
      6       5.5934      2.00000
      7       6.2970      2.00000
      8       6.2970      2.00000
      9       6.5537      2.00186
     10       6.5537      2.00186
     11       6.9062      1.97248
     12       6.9062      1.97248
     13       7.4869     -0.01072
     14       7.4869     -0.01072
     15       8.1233     -0.00000
     16       8.1233     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5730      2.00000
      2      -3.9209      2.00000
      3      -0.1414      2.00000
      4       0.6177      2.00000
      5       4.1939      2.00000
      6       4.2527      2.00000
      7       4.3614      2.00000
      8       4.8058      2.00000
      9       4.8803      2.00000
     10       6.4011      2.00003
     11       8.1165     -0.00000
     12      10.0779     -0.00000
     13      10.0928     -0.00000
     14      10.4097     -0.00000
     15      10.4785     -0.00000
     16      10.7344     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4609      2.00000
      2      -3.8084      2.00000
      3      -0.3978      2.00000
      4       0.3400      2.00000
      5       3.6365      2.00000
      6       4.2263      2.00000
      7       4.3032      2.00000
      8       5.3006      2.00000
      9       5.7828      2.00000
     10       6.5043      2.00056
     11       7.9626     -0.00000
     12       8.6389     -0.00000
     13       9.3635     -0.00000
     14      10.2474     -0.00000
     15      10.6930     -0.00000
     16      11.1346     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1276      2.00000
      2      -3.4735      2.00000
      3      -1.0915      2.00000
      4      -0.3907      2.00000
      5       3.5305      2.00000
      6       4.1775      2.00000
      7       4.6104      2.00000
      8       6.3090      2.00000
      9       6.6460      2.01196
     10       6.7645      2.05581
     11       7.2161      0.03948
     12       7.6023     -0.00093
     13       7.9192     -0.00000
     14       9.6845     -0.00000
     15      10.6573     -0.00000
     16      11.1216     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5833      2.00000
      2      -2.9259      2.00000
      3      -1.9827      2.00000
      4      -1.3063      2.00000
      5       3.9316      2.00000
      6       4.6122      2.00000
      7       5.0746      2.00000
      8       5.8169      2.00000
      9       6.4766      2.00027
     10       6.5882      2.00397
     11       7.3231     -0.06939
     12       7.4323     -0.02551
     13       7.9961     -0.00000
     14       8.9438     -0.00000
     15       9.5941     -0.00000
     16      10.0592     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8512      2.00000
      2      -2.8512      2.00000
      3      -2.1874      2.00000
      4      -2.1874      2.00000
      5       4.6948      2.00000
      6       4.6948      2.00000
      7       5.3411      2.00000
      8       5.3411      2.00000
      9       5.9243      2.00000
     10       5.9243      2.00000
     11       7.9318     -0.00000
     12       7.9318     -0.00000
     13       8.5984     -0.00000
     14       8.5984     -0.00000
     15       8.9781     -0.00000
     16       8.9781     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2324      2.00000
      2      -3.5954      2.00000
      3      -1.0551      2.00000
      4      -0.2951      2.00000
      5       4.5335      2.00000
      6       4.6733      2.00000
      7       4.9974      2.00000
      8       5.2138      2.00000
      9       5.5081      2.00000
     10       6.6802      2.02082
     11       7.4711     -0.01406
     12       8.7262     -0.00000
     13       9.0305     -0.00000
     14       9.4006     -0.00000
     15       9.7779     -0.00000
     16       9.8599     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1245      2.00000
      2      -3.4866      2.00000
      3      -1.1192      2.00000
      4      -0.3689      2.00000
      5       3.5823      2.00000
      6       4.1497      2.00000
      7       4.6297      2.00000
      8       6.2997      2.00000
      9       6.6627      2.01583
     10       6.7328      2.04131
     11       7.2229      0.02088
     12       7.5829     -0.00148
     13       7.9141     -0.00000
     14       9.7797     -0.00000
     15      10.5933     -0.00000
     16      11.2396     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8060      2.00000
      2      -3.1651      2.00000
      3      -1.3900      2.00000
      4      -0.6700      2.00000
      5       2.8562      2.00000
      6       3.4628      2.00000
      7       4.8804      2.00000
      8       5.6249      2.00000
      9       6.3329      2.00000
     10       6.9160      1.94415
     11       7.1646      0.25298
     12       7.8078     -0.00000
     13       8.5381     -0.00000
     14       9.5252     -0.00000
     15      11.7091     -0.00000
     16      11.9535     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2959      2.00000
      2      -2.6487      2.00000
      3      -1.9429      2.00000
      4      -1.2593      2.00000
      5       2.8084      2.00000
      6       3.4605      2.00000
      7       4.2963      2.00000
      8       4.9409      2.00000
      9       5.5262      2.00000
     10       6.5535      2.00186
     11       7.6067     -0.00083
     12       8.6360     -0.00000
     13       9.4541     -0.00000
     14       9.7812     -0.00000
     15      11.4036     -0.00000
     16      11.7938     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6404      2.00000
      2      -2.6404      2.00000
      3      -1.9805      2.00000
      4      -1.9805      2.00000
      5       3.3479      2.00000
      6       3.3479      2.00000
      7       4.0287      2.00000
      8       4.0287      2.00000
      9       6.0081      2.00000
     10       6.0081      2.00000
     11       8.1826     -0.00000
     12       8.1826     -0.00000
     13      10.4366     -0.00000
     14      10.4366     -0.00000
     15      10.8763     -0.00000
     16      10.8763     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6802      2.00000
      2      -3.0561      2.00000
      3      -2.0502      2.00000
      4      -1.3023      2.00000
      5       5.0566      2.00000
      6       5.3566      2.00000
      7       5.7153      2.00000
      8       5.8864      2.00000
      9       6.0745      2.00000
     10       6.9220      1.92421
     11       7.0814      0.84796
     12       7.4112     -0.03371
     13       7.9116     -0.00000
     14       8.0747     -0.00000
     15       8.6331     -0.00000
     16       9.0448     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5816      2.00000
      2      -2.9559      2.00000
      3      -2.0149      2.00000
      4      -1.2702      2.00000
      5       4.0102      2.00000
      6       4.5573      2.00000
      7       5.1112      2.00000
      8       5.8529      2.00000
      9       6.4159      2.00005
     10       6.5655      2.00243
     11       7.2892     -0.06772
     12       7.4042     -0.03669
     13       8.0365     -0.00000
     14       9.0869     -0.00000
     15       9.5337     -0.00000
     16      10.2307     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2968      2.00000
      2      -2.6656      2.00000
      3      -1.9633      2.00000
      4      -1.2319      2.00000
      5       2.8503      2.00000
      6       3.4201      2.00000
      7       4.3154      2.00000
      8       4.9463      2.00000
      9       5.5425      2.00000
     10       6.4934      2.00042
     11       7.5717     -0.00192
     12       8.6743     -0.00000
     13       9.4865     -0.00000
     14       9.8509     -0.00000
     15      11.3557     -0.00000
     16      11.8859     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8671      2.00000
      2      -2.2239      2.00000
      3      -2.0516      2.00000
      4      -1.3503      2.00000
      5       2.2688      2.00000
      6       2.8704      2.00000
      7       3.1507      2.00000
      8       3.8188      2.00000
      9       5.8165      2.00000
     10       6.4244      2.00006
     11       7.9537     -0.00000
     12       8.6959     -0.00000
     13      10.9516     -0.00000
     14      11.4202     -0.00000
     15      11.5376     -0.00000
     16      12.1743     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3924      2.00000
      2      -2.3924      2.00000
      3      -1.7260      2.00000
      4      -1.7260      2.00000
      5       2.4048      2.00000
      6       2.4048      2.00000
      7       3.0473      2.00000
      8       3.0473      2.00000
      9       6.1750      2.00000
     10       6.1750      2.00000
     11       8.3762     -0.00000
     12       8.3762     -0.00000
     13      11.5638     -0.00000
     14      11.5638     -0.00000
     15      12.1372     -0.00000
     16      12.1372     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0657      2.00000
      2      -2.8194      2.00000
      3      -2.3947      2.00000
      4      -2.1425      2.00000
      5       5.4958      2.00000
      6       5.7381      2.00000
      7       6.1250      2.00000
      8       6.4307      2.00007
      9       6.6625      2.01578
     10       6.7065      2.03010
     11       6.7284      2.03932
     12       7.0185      1.36869
     13       7.4088     -0.03472
     14       7.4810     -0.01189
     15       8.0661     -0.00000
     16       8.3118     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9827      2.00000
      2      -2.7452      2.00000
      3      -2.3107      2.00000
      4      -2.0674      2.00000
      5       4.6592      2.00000
      6       4.8726      2.00000
      7       5.2189      2.00000
      8       5.3691      2.00000
      9       5.8355      2.00000
     10       5.9921      2.00000
     11       7.8277     -0.00000
     12       7.9936     -0.00000
     13       8.5285     -0.00000
     14       8.6568     -0.00000
     15       9.0362     -0.00000
     16       9.2072     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7554      2.00000
      2      -2.5505      2.00000
      3      -2.0806      2.00000
      4      -1.8699      2.00000
      5       3.3019      2.00000
      6       3.4894      2.00000
      7       3.8985      2.00000
      8       4.0879      2.00000
      9       5.8825      2.00000
     10       6.0824      2.00000
     11       8.0921     -0.00000
     12       8.3148     -0.00000
     13      10.3469     -0.00000
     14      10.4885     -0.00000
     15      10.9310     -0.00000
     16      11.0782     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4654      2.00000
      2      -2.3354      2.00000
      3      -1.7858      2.00000
      4      -1.6514      2.00000
      5       2.3683      2.00000
      6       2.4891      2.00000
      7       2.9605      2.00000
      8       3.0849      2.00000
      9       6.0947      2.00000
     10       6.2179      2.00000
     11       8.3289     -0.00000
     12       8.4675     -0.00000
     13      11.5767     -0.00000
     14      11.6896     -0.00000
     15      12.0755     -0.00000
     16      12.1567     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2781      2.00000
      2      -2.2781      2.00000
      3      -1.5940      2.00000
      4      -1.5940      2.00000
      5       2.0668      2.00000
      6       2.0668      2.00000
      7       2.6558      2.00000
      8       2.6558      2.00000
      9       6.2385      2.00000
     10       6.2385      2.00000
     11       8.4829     -0.00000
     12       8.4829     -0.00000
     13      11.3572     -0.00000
     14      11.3572     -0.00000
     15      12.8553      0.00000
     16      12.8553      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7194      2.00000
      2      -3.0033      2.00000
      3      -1.9911      2.00000
      4      -1.3823      2.00000
      5       4.9158      2.00000
      6       5.3154      2.00000
      7       5.6876      2.00000
      8       5.9378      2.00000
      9       6.1961      2.00000
     10       7.0434      1.16738
     11       7.2050      0.07460
     12       7.4806     -0.01198
     13       7.9873     -0.00000
     14       8.0400     -0.00000
     15       8.5237     -0.00000
     16       8.8060     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6200      2.00000
      2      -2.9041      2.00000
      3      -1.9598      2.00000
      4      -1.3449      2.00000
      5       3.9760      2.00000
      6       4.6055      2.00000
      7       4.9845      2.00000
      8       5.9101      2.00000
      9       6.4691      2.00022
     10       6.5906      2.00417
     11       7.3079     -0.07092
     12       7.4922     -0.00976
     13       8.1122     -0.00000
     14       8.8744     -0.00000
     15       9.6129     -0.00000
     16      10.1344     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3323      2.00000
      2      -2.6177      2.00000
      3      -1.9225      2.00000
      4      -1.2874      2.00000
      5       2.8335      2.00000
      6       3.4446      2.00000
      7       4.3781      2.00000
      8       4.8433      2.00000
      9       5.4389      2.00000
     10       6.6196      2.00742
     11       7.7206     -0.00003
     12       8.5700     -0.00000
     13       9.3605     -0.00000
     14       9.9467     -0.00000
     15      11.4134     -0.00000
     16      11.8676     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8955      2.00000
      2      -2.1853      2.00000
      3      -2.0376      2.00000
      4      -1.3692      2.00000
      5       2.2810      2.00000
      6       2.8541      2.00000
      7       3.2090      2.00000
      8       3.7377      2.00000
      9       5.7276      2.00000
     10       6.4724      2.00024
     11       8.0688     -0.00000
     12       8.6474     -0.00000
     13      10.8499     -0.00000
     14      11.5305     -0.00000
     15      11.5858     -0.00000
     16      12.3821     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4053      2.00000
      2      -2.4053      2.00000
      3      -1.7082      2.00000
      4      -1.7082      2.00000
      5       2.4460      2.00000
      6       2.4460      2.00000
      7       2.9908      2.00000
      8       2.9908      2.00000
      9       6.1406      2.00000
     10       6.1406      2.00000
     11       8.4254     -0.00000
     12       8.4254     -0.00000
     13      11.6898     -0.00000
     14      11.6898     -0.00000
     15      12.0477     -0.00000
     16      12.0477     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2594      2.00000
      2      -3.5589      2.00000
      3      -0.9946      2.00000
      4      -0.3779      2.00000
      5       4.4334      2.00000
      6       4.6455      2.00000
      7       4.9559      2.00000
      8       5.2484      2.00000
      9       5.5879      2.00000
     10       6.7875      2.06504
     11       7.6413     -0.00034
     12       8.8055     -0.00000
     13       9.1295     -0.00000
     14       9.2998     -0.00000
     15       9.6163     -0.00000
     16       9.6733     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1511      2.00000
      2      -3.4506      2.00000
      3      -1.0675      2.00000
      4      -0.4396      2.00000
      5       3.5718      2.00000
      6       4.1646      2.00000
      7       4.5351      2.00000
      8       6.2566      2.00000
      9       6.7683      2.05751
     10       6.8059      2.06983
     11       7.3400     -0.06473
     12       7.6751     -0.00013
     13       7.8363     -0.00000
     14       9.5827     -0.00000
     15      10.6563     -0.00000
     16      11.1699     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8312      2.00000
      2      -3.1310      2.00000
      3      -1.3633      2.00000
      4      -0.7065      2.00000
      5       2.8779      2.00000
      6       3.4345      2.00000
      7       4.7961      2.00000
      8       5.6921      2.00000
      9       6.2416      2.00000
     10       6.9974      1.52598
     11       7.2689     -0.05558
     12       7.7386     -0.00002
     13       8.6437     -0.00000
     14       9.4151     -0.00000
     15      11.6827     -0.00000
     16      12.0528     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3179      2.00000
      2      -2.6189      2.00000
      3      -1.9427      2.00000
      4      -1.2595      2.00000
      5       2.8611      2.00000
      6       3.3891      2.00000
      7       4.3726      2.00000
      8       4.8298      2.00000
      9       5.4607      2.00000
     10       6.5654      2.00243
     11       7.7010     -0.00006
     12       8.6239     -0.00000
     13       9.3497     -0.00000
     14       9.9223     -0.00000
     15      11.2937     -0.00000
     16      11.9167     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6553      2.00000
      2      -2.6553      2.00000
      3      -1.9602      2.00000
      4      -1.9602      2.00000
      5       3.4186      2.00000
      6       3.4186      2.00000
      7       3.9315      2.00000
      8       3.9315      2.00000
      9       5.9670      2.00000
     10       5.9670      2.00000
     11       8.2440     -0.00000
     12       8.2440     -0.00000
     13      10.3114     -0.00000
     14      10.3114     -0.00000
     15      11.0309     -0.00000
     16      11.0309     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5867      2.00000
      2      -3.9024      2.00000
      3      -0.0962      2.00000
      4       0.5547      2.00000
      5       4.1411      2.00000
      6       4.2388      2.00000
      7       4.3298      2.00000
      8       4.8230      2.00000
      9       4.9355      2.00000
     10       6.4577      2.00016
     11       8.2285     -0.00000
     12      10.1012     -0.00000
     13      10.1529     -0.00000
     14      10.3200     -0.00000
     15      10.4428     -0.00000
     16      10.6389     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4745      2.00000
      2      -3.7901      2.00000
      3      -0.3661      2.00000
      4       0.2962      2.00000
      5       3.6589      2.00000
      6       4.1956      2.00000
      7       4.2540      2.00000
      8       5.2436      2.00000
      9       5.8703      2.00000
     10       6.5573      2.00202
     11       8.0463     -0.00000
     12       8.7422     -0.00000
     13       9.2383     -0.00000
     14      10.1414     -0.00000
     15      10.6311     -0.00000
     16      11.1229     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1406      2.00000
      2      -3.4561      2.00000
      3      -1.0817      2.00000
      4      -0.4039      2.00000
      5       3.5902      2.00000
      6       4.0989      2.00000
      7       4.5602      2.00000
      8       6.2349      2.00000
      9       6.7569      2.05238
     10       6.7886      2.06540
     11       7.3379     -0.06543
     12       7.6142     -0.00069
     13       7.8243     -0.00000
     14       9.6397     -0.00000
     15      10.5546     -0.00000
     16      11.2528     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5949      2.00000
      2      -2.9101      2.00000
      3      -1.9859      2.00000
      4      -1.3020      2.00000
      5       4.0124      2.00000
      6       4.5049      2.00000
      7       5.0324      2.00000
      8       5.8962      2.00000
      9       6.4275      2.00007
     10       6.5346      2.00119
     11       7.2496     -0.03300
     12       7.4633     -0.01600
     13       8.1262     -0.00000
     14       8.9422     -0.00000
     15       9.4705     -0.00000
     16      10.2161     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8602      2.00000
      2      -2.8602      2.00000
      3      -2.1752      2.00000
      4      -2.1752      2.00000
      5       4.7835      2.00000
      6       4.7835      2.00000
      7       5.2244      2.00000
      8       5.2244      2.00000
      9       5.8954      2.00000
     10       5.8954      2.00000
     11       7.9536     -0.00000
     12       7.9536     -0.00000
     13       8.4930     -0.00000
     14       8.4930     -0.00000
     15       9.1343     -0.00000
     16       9.1343     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.629 -67.065   0.007  -0.002  -0.000   0.011  -0.003  -0.000
-67.065 115.916  -0.011   0.003   0.000  -0.018   0.005   0.000
  0.007  -0.011   9.161  -0.000  -0.000  14.588  -0.000  -0.000
 -0.002   0.003  -0.000   9.160   0.000  -0.000  14.588   0.000
 -0.000   0.000  -0.000   0.000   9.161  -0.000   0.000  14.588
  0.011  -0.018  14.588  -0.000  -0.000  23.240  -0.000  -0.000
 -0.003   0.005  -0.000  14.588   0.000  -0.000  23.240   0.000
 -0.000   0.000  -0.000   0.000  14.588  -0.000   0.000  23.240
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000   0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.006  -0.027   0.007   0.000   0.006  -0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.006   0.006   0.011  -0.003  -0.000  -0.003   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.027   0.011   2.603  -0.013   0.000  -0.657   0.009   0.000   0.000  -0.003   0.001   0.000  -0.002
  0.007  -0.003  -0.013   2.588   0.000   0.009  -0.651   0.000   0.000   0.022  -0.004   0.000  -0.002
  0.000   0.000   0.000   0.000   2.598  -0.000   0.000  -0.655   0.018   0.000  -0.000  -0.007   0.000
  0.006  -0.003  -0.657   0.009   0.000   0.196  -0.003  -0.000   0.000   0.001  -0.000   0.000   0.000
 -0.001   0.001   0.009  -0.651   0.000  -0.003   0.194   0.000   0.000  -0.006   0.001   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.655  -0.000   0.000   0.196  -0.005   0.000   0.000   0.002  -0.000
  0.000   0.000   0.000  -0.000   0.018   0.000   0.000  -0.005   0.023  -0.000   0.000  -0.002   0.000
 -0.000  -0.000  -0.003   0.022  -0.000   0.001  -0.006   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.001  -0.004  -0.000  -0.000   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.007   0.000   0.000   0.002  -0.002   0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1101: real time    0.1102
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96130    -7.96130    -7.96130
  Ewald    -219.52228  -219.34307  -219.21927    -0.00000    -1.38725    -0.00000
  Hartree     6.82084     6.76524     7.09790    -0.00000    -0.18256    -0.00000
  E(xc)     -80.03374   -80.02707   -80.04967     0.00000    -0.01569     0.00000
  Local     -95.46121   -95.51342   -96.73190    -0.00000     1.26865    -0.00000
  n-local   330.29443   330.25809   330.54898    -0.49667     0.07717    -1.61821
  augment   -68.33954   -68.30804   -68.39584     0.00000    -0.07738     0.00000
  Kinetic   134.36660   134.09821   134.64408     0.60548     0.51550     0.09875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16381    -0.03136    -0.06702     0.00000     0.19844     0.00000
  in kB       2.19118    -0.41948    -0.89647     0.00000     2.65430     0.00000
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.78
      direct lattice vectors                 reciprocal lattice vectors
     4.387157745  0.000000000  0.000000000     0.227938009  0.000000000  0.000000000
     0.000000000  4.380202670 -0.481756547     0.000000000  0.225985451 -0.021043669
     0.000000000  0.574538921  6.169905064     0.000000000  0.017645323  0.160433923

  length of vectors
     4.387157745  4.406616026  6.196597733     0.227938009  0.226963125  0.161401367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E-13 0.177E+01 -.107E+01   0.484E-14 -.278E+01 0.133E+01   -.347E-17 0.101E+01 -.277E+00   0.594E-15 0.128E-04 -.667E-04
   -.161E-13 -.874E+00 -.326E+00   -.598E-14 0.806E+00 0.232E+00   0.000E+00 0.198E+00 0.141E+00   -.643E-15 -.168E-04 -.329E-04
   -.340E-13 0.874E+00 0.326E+00   0.219E-14 -.806E+00 -.232E+00   0.000E+00 -.198E+00 -.141E+00   0.563E-15 0.168E-04 0.329E-04
   -.158E-13 -.177E+01 0.107E+01   -.168E-14 0.278E+01 -.133E+01   0.347E-17 -.101E+01 0.277E+00   -.662E-15 -.128E-04 0.667E-04
 -----------------------------------------------------------------------------------------------
   -.982E-13 0.148E-05 0.153E-04   -.644E-15 0.133E-14 0.222E-15   0.000E+00 0.000E+00 0.000E+00   -.147E-15 -.242E-10 -.691E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29037      3.60399      4.30219         0.000000      0.006422     -0.010046
      1.09679      1.36366      4.49160         0.000000      0.130126      0.047238
      3.29037      3.59108      1.19655         0.000000     -0.130126     -0.047238
      1.09679      1.35076      1.38595         0.000000     -0.006422      0.010046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.35668188 eV

  energy  without entropy=      -16.36193135  energy(sigma->0) =      -16.35843170
 
 d Force = 0.1425381E-02[ 0.139E-02, 0.146E-02]  d Energy = 0.1945418E-02-0.520E-03
 d Force = 0.4626962E-02[ 0.387E-02, 0.539E-02]  d Ewald  = 0.1094360E-01-0.632E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001945  1 .order   -0.001944   -0.002122   -0.001766
  (g-gl).g = 0.231E-02      g.g   = 0.410E-02  gl.gl    = 0.132E-01
 g(Force)  = 0.204E-02   g(Stress)= 0.206E-02 ortho     =-0.251E-03
 gamma     =   0.17562
 trial     =   0.52298
 opt step  =   2.09192  (harmonic =   3.11662) maximal distance =0.01934415
 next E    =   -16.361060   (d E  =  -0.00632)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.3999: real time    4.4498


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0080
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    0.8959: real time    0.8980
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9109: real time    0.9180

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4194044E-02  (-0.2035437E-01)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1840810 magnetization 

 Broyden mixing:
  rms(total) = 0.16170E-01    rms(broyden)= 0.16169E-01
  rms(prec ) = 0.32760E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96218191
  Ewald energy   TEWEN  =      -658.10224215
  -Hartree energ DENC   =       -20.68227152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50287234
  PAW double counting   =      1136.28012862     -920.65386573
  entropy T*S    EENTRO =         0.00741216
  eigenvalues    EBANDS =        38.45223353
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36087579 eV

  energy without entropy =      -16.36828795  energy(sigma->0) =      -16.36334651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0111: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9956: real time    0.9994
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0187: real time    1.0229

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1286783E-03  (-0.9009558E-03)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1843480 magnetization 

 Broyden mixing:
  rms(total) = 0.91245E-02    rms(broyden)= 0.91244E-02
  rms(prec ) = 0.19660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  1.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96218191
  Ewald energy   TEWEN  =      -658.10224215
  -Hartree energ DENC   =       -20.68300946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50189421
  PAW double counting   =      1137.05988106     -921.43354872
  entropy T*S    EENTRO =         0.00737941
  eigenvalues    EBANDS =        38.45208532
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36074711 eV

  energy without entropy =      -16.36812652  energy(sigma->0) =      -16.36320692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0106: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9375: real time    0.9385
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9601: real time    0.9621

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.5146750E-03  (-0.1070511E-03)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1843286 magnetization 

 Broyden mixing:
  rms(total) = 0.14506E-02    rms(broyden)= 0.14505E-02
  rms(prec ) = 0.23561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  1.0694  2.1866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96218191
  Ewald energy   TEWEN  =      -658.10224215
  -Hartree energ DENC   =       -20.68569977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50093168
  PAW double counting   =      1136.90819635     -921.28208082
  entropy T*S    EENTRO =         0.00732409
  eigenvalues    EBANDS =        38.45459991
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36023244 eV

  energy without entropy =      -16.36755653  energy(sigma->0) =      -16.36267380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0131
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9833: real time    0.9844
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9985: real time    1.0094

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.4979868E-05  (-0.7049141E-05)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1843323 magnetization 

 Broyden mixing:
  rms(total) = 0.81615E-03    rms(broyden)= 0.81615E-03
  rms(prec ) = 0.11358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4593
  2.2614  1.0582  1.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96218191
  Ewald energy   TEWEN  =      -658.10224215
  -Hartree energ DENC   =       -20.68608261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50074344
  PAW double counting   =      1136.80577473     -921.17968435
  entropy T*S    EENTRO =         0.00732013
  eigenvalues    EBANDS =        38.45481865
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36023742 eV

  energy without entropy =      -16.36755754  energy(sigma->0) =      -16.36267746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0027: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6973: real time    0.6985
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7027: real time    0.7133

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.5662333E-06  (-0.8320038E-07)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1843323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96218191
  Ewald energy   TEWEN  =      -658.10224215
  -Hartree energ DENC   =       -20.68614573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50066264
  PAW double counting   =      1136.69969362     -921.07361532
  entropy T*S    EENTRO =         0.00732095
  eigenvalues    EBANDS =        38.45481164
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36023798 eV

  energy without entropy =      -16.36755893  energy(sigma->0) =      -16.36267830


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8463       2 -85.8560       3 -85.8560       4 -85.8463
 
 
 
 E-fermi :   7.0596     XC(G=0):  -9.6103     alpha+bet :-11.9564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2618      2.00000
      2      -2.7890      2.00000
      3      -0.3579      2.00000
      4       1.5360      2.00000
      5       2.4329      2.00000
      6       3.5624      2.00000
      7       3.6710      2.00000
      8       5.3785      2.00000
      9       5.5324      2.00000
     10       5.5423      2.00000
     11       9.3047     -0.00000
     12      10.3016     -0.00000
     13      10.3198     -0.00000
     14      10.5082     -0.00000
     15      11.5801     -0.00000
     16      11.8688     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1496      2.00000
      2      -2.6755      2.00000
      3      -0.7524      2.00000
      4       1.6325      2.00000
      5       1.9809      2.00000
      6       3.7601      2.00000
      7       3.8276      2.00000
      8       5.2383      2.00000
      9       5.6238      2.00000
     10       5.9484      2.00000
     11       9.5144     -0.00000
     12       9.6409     -0.00000
     13       9.8111     -0.00000
     14      10.6087     -0.00000
     15      11.4785     -0.00000
     16      11.6291     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8155      2.00000
      2      -2.3366      2.00000
      3      -1.6336      2.00000
      4       0.9722      2.00000
      5       1.9728      2.00000
      6       4.1377      2.00000
      7       4.4215      2.00000
      8       4.6742      2.00000
      9       6.0694      2.00000
     10       6.7445      2.04843
     11       8.1969     -0.00000
     12       8.4088     -0.00000
     13      10.2466     -0.00000
     14      10.7601     -0.00000
     15      10.9160     -0.00000
     16      11.0672     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2673      2.00000
      2      -2.6183      2.00000
      3      -1.7784      2.00000
      4      -0.0747      2.00000
      5       2.4799      2.00000
      6       3.9183      2.00000
      7       4.8020      2.00000
      8       5.1761      2.00000
      9       6.7838      2.06504
     10       6.8852      2.01235
     11       7.1791      0.16216
     12       7.6179     -0.00057
     13       8.9342     -0.00000
     14       9.6381     -0.00000
     15      11.3937     -0.00000
     16      12.1750     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5226      2.00000
      2      -3.5226      2.00000
      3      -1.0146      2.00000
      4      -1.0146      2.00000
      5       3.1498      2.00000
      6       3.1498      2.00000
      7       5.7114      2.00000
      8       5.7114      2.00000
      9       6.1088      2.00000
     10       6.1088      2.00000
     11       7.7475     -0.00001
     12       7.7475     -0.00001
     13       8.5853     -0.00000
     14       8.5853     -0.00000
     15      11.9349     -0.00000
     16      11.9349     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1502      2.00000
      2      -2.6761      2.00000
      3      -0.7549      2.00000
      4       1.6323      2.00000
      5       1.9799      2.00000
      6       3.7005      2.00000
      7       3.8913      2.00000
      8       5.2465      2.00000
      9       5.6753      2.00000
     10       5.8964      2.00000
     11       9.5406     -0.00000
     12       9.5894     -0.00000
     13       9.8439     -0.00000
     14      10.6071     -0.00000
     15      11.4226     -0.00000
     16      11.5191     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0392      2.00000
      2      -2.5635      2.00000
      3      -1.0138      2.00000
      4       1.6216      2.00000
      5       1.7992      2.00000
      6       3.1735      2.00000
      7       4.7458      2.00000
      8       5.0399      2.00000
      9       5.1620      2.00000
     10       6.8449      2.06230
     11       8.0882     -0.00000
     12      10.1641     -0.00000
     13      10.2746     -0.00000
     14      10.5384     -0.00000
     15      10.7100     -0.00000
     16      10.9734     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7092      2.00000
      2      -2.2279      2.00000
      3      -1.7054      2.00000
      4       0.9023      2.00000
      5       2.0694      2.00000
      6       3.0702      2.00000
      7       4.5947      2.00000
      8       5.0976      2.00000
      9       5.7622      2.00000
     10       6.6094      2.00655
     11       7.9544     -0.00000
     12       8.8327     -0.00000
     13      10.0178     -0.00000
     14      10.6813     -0.00000
     15      10.9964     -0.00000
     16      11.3604     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1705      2.00000
      2      -2.5877      2.00000
      3      -1.6776      2.00000
      4      -0.0359      2.00000
      5       2.5617      2.00000
      6       3.4621      2.00000
      7       3.9224      2.00000
      8       5.2945      2.00000
      9       5.5761      2.00000
     10       6.7693      2.05953
     11       7.5065     -0.00698
     12       8.9243     -0.00000
     13       9.0310     -0.00000
     14      10.8138     -0.00000
     15      11.1864     -0.00000
     16      11.3876     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4465      2.00000
      2      -3.4465      2.00000
      3      -0.9319      2.00000
      4      -0.9319      2.00000
      5       3.2036      2.00000
      6       3.2036      2.00000
      7       4.2317      2.00000
      8       4.2317      2.00000
      9       6.4061      2.00004
     10       6.4061      2.00004
     11       7.8090     -0.00000
     12       7.8090     -0.00000
     13      10.0810     -0.00000
     14      10.0810     -0.00000
     15      11.3169     -0.00000
     16      11.3169     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8176      2.00000
      2      -2.3393      2.00000
      3      -1.6374      2.00000
      4       0.9673      2.00000
      5       1.9718      2.00000
      6       4.1117      2.00000
      7       4.4706      2.00000
      8       4.6762      2.00000
      9       6.1003      2.00000
     10       6.7281      2.04086
     11       8.1917     -0.00000
     12       8.4319     -0.00000
     13      10.2456     -0.00000
     14      10.7689     -0.00000
     15      10.9070     -0.00000
     16      11.0647     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7108      2.00000
      2      -2.2300      2.00000
      3      -1.7079      2.00000
      4       0.8990      2.00000
      5       2.0686      2.00000
      6       3.0731      2.00000
      7       4.5970      2.00000
      8       5.1107      2.00000
      9       5.7707      2.00000
     10       6.6112      2.00679
     11       7.9603     -0.00000
     12       8.8365     -0.00000
     13      10.0235     -0.00000
     14      10.6534     -0.00000
     15      10.9897     -0.00000
     16      11.3580     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3958      2.00000
      2      -1.9919      2.00000
      3      -1.9062      2.00000
      4       0.6061      2.00000
      5       2.3515      2.00000
      6       2.3873      2.00000
      7       4.3092      2.00000
      8       4.4365      2.00000
      9       5.0881      2.00000
     10       7.2428     -0.02817
     11       7.3201     -0.06924
     12       9.4633     -0.00000
     13      10.0090     -0.00000
     14      11.1079     -0.00000
     15      11.1735     -0.00000
     16      12.2758     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8912      2.00000
      2      -2.5497      2.00000
      3      -1.3852      2.00000
      4       0.0199      2.00000
      5       2.3400      2.00000
      6       2.7943      2.00000
      7       3.8177      2.00000
      8       3.8988      2.00000
      9       4.4165      2.00000
     10       6.0198      2.00000
     11       8.5710     -0.00000
     12       9.8724     -0.00000
     13      10.7451     -0.00000
     14      10.7611     -0.00000
     15      10.9516     -0.00000
     16      12.0254     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2425      2.00000
      2      -3.2425      2.00000
      3      -0.7088      2.00000
      4      -0.7088      2.00000
      5       2.8676      2.00000
      6       2.8676      2.00000
      7       3.3426      2.00000
      8       3.3426      2.00000
      9       5.0167      2.00000
     10       5.0167      2.00000
     11       9.7427     -0.00000
     12       9.7427     -0.00000
     13      10.2229     -0.00000
     14      10.2229     -0.00000
     15      11.9646     -0.00000
     16      11.9646     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2730      2.00000
      2      -2.6196      2.00000
      3      -1.7852      2.00000
      4      -0.0774      2.00000
      5       2.4770      2.00000
      6       3.9197      2.00000
      7       4.7862      2.00000
      8       5.2289      2.00000
      9       6.7924      2.06764
     10       6.8761      2.02865
     11       7.2170      0.02676
     12       7.6339     -0.00038
     13       8.9269     -0.00000
     14       9.6638     -0.00000
     15      11.3569     -0.00000
     16      11.6296     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1757      2.00000
      2      -2.5886      2.00000
      3      -1.6837      2.00000
      4      -0.0378      2.00000
      5       2.5592      2.00000
      6       3.4678      2.00000
      7       3.9241      2.00000
      8       5.3058      2.00000
      9       5.5920      2.00000
     10       6.7769      2.06253
     11       7.5234     -0.00500
     12       8.9341     -0.00000
     13       9.0435     -0.00000
     14      10.7773     -0.00000
     15      11.2004     -0.00000
     16      11.3554     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8946      2.00000
      2      -2.5494      2.00000
      3      -1.3892      2.00000
      4       0.0197      2.00000
      5       2.3422      2.00000
      6       2.7926      2.00000
      7       3.8237      2.00000
      8       3.8999      2.00000
      9       4.4198      2.00000
     10       6.0264      2.00000
     11       8.5799     -0.00000
     12       9.8653     -0.00000
     13      10.7452     -0.00000
     14      10.7774     -0.00000
     15      10.9467     -0.00000
     16      12.0392     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4703      2.00000
      2      -2.6528      2.00000
      3      -0.9411      2.00000
      4      -0.0775      2.00000
      5       1.7948      2.00000
      6       2.6590      2.00000
      7       3.1331      2.00000
      8       3.7388      2.00000
      9       3.8688      2.00000
     10       4.8153      2.00000
     11       9.3833     -0.00000
     12      10.0115     -0.00000
     13      10.2253     -0.00000
     14      11.8789     -0.00000
     15      12.2252     -0.00000
     16      12.4288     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9992      2.00000
      2      -2.9992      2.00000
      3      -0.4406      2.00000
      4      -0.4406      2.00000
      5       1.9279      2.00000
      6       1.9279      2.00000
      7       3.4928      2.00000
      8       3.4928      2.00000
      9       4.0190      2.00000
     10       4.0190      2.00000
     11       9.4518     -0.00000
     12       9.4518     -0.00000
     13      11.4723     -0.00000
     14      11.4723     -0.00000
     15      12.5444      0.00000
     16      12.5444      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6093      2.00000
      2      -3.4433      2.00000
      3      -1.1075      2.00000
      4      -0.9315      2.00000
      5       3.0884      2.00000
      6       3.2091      2.00000
      7       5.6139      2.00000
      8       5.8219      2.00000
      9       6.1085      2.00000
     10       6.1731      2.00000
     11       7.6412     -0.00031
     12       7.8627     -0.00000
     13       8.5796     -0.00000
     14       8.6271     -0.00000
     15      11.7063     -0.00000
     16      11.8262     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5295      2.00000
      2      -3.3698      2.00000
      3      -1.0214      2.00000
      4      -0.8511      2.00000
      5       3.1458      2.00000
      6       3.2599      2.00000
      7       4.1686      2.00000
      8       4.3139      2.00000
      9       6.3436      2.00001
     10       6.5036      2.00061
     11       7.7624     -0.00001
     12       7.8765     -0.00000
     13      10.0534     -0.00000
     14      10.1499     -0.00000
     15      11.1981     -0.00000
     16      11.3146     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3130      2.00000
      2      -3.1758      2.00000
      3      -0.7861      2.00000
      4      -0.6371      2.00000
      5       2.8098      2.00000
      6       2.9357      2.00000
      7       3.2961      2.00000
      8       3.3884      2.00000
      9       4.9529      2.00000
     10       5.0939      2.00000
     11       9.7123     -0.00000
     12       9.8025     -0.00000
     13      10.1680     -0.00000
     14      10.2586     -0.00000
     15      11.9540     -0.00000
     16      12.0181     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0430      2.00000
      2      -2.9565      2.00000
      3      -0.4899      2.00000
      4      -0.3930      2.00000
      5       1.8890      2.00000
      6       1.9697      2.00000
      7       3.4686      2.00000
      8       3.5176      2.00000
      9       3.9710      2.00000
     10       4.0695      2.00000
     11       9.4235     -0.00000
     12       9.4778     -0.00000
     13      11.4554     -0.00000
     14      11.5026     -0.00000
     15      12.5213      0.00000
     16      12.5711      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8817      2.00000
      2      -2.8817      2.00000
      3      -0.3115      2.00000
      4      -0.3115      2.00000
      5       1.5850      2.00000
      6       1.5850      2.00000
      7       3.5309      2.00000
      8       3.5309      2.00000
      9       3.6660      2.00000
     10       3.6660      2.00000
     11       9.1719     -0.00000
     12       9.1719     -0.00000
     13      12.2800     -0.00000
     14      12.2800     -0.00000
     15      12.5984      0.00000
     16      12.5984      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1149      2.00000
      2      -3.2175      2.00000
      3      -0.2065      2.00000
      4       1.8680      2.00000
      5       2.3263      2.00000
      6       3.7000      2.00000
      7       3.7177      2.00000
      8       5.1856      2.00000
      9       5.2598      2.00000
     10       6.4513      2.00015
     11       8.8757     -0.00000
     12       9.4162     -0.00000
     13      10.4404     -0.00000
     14      10.4634     -0.00000
     15      11.2983     -0.00000
     16      11.8634     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0027      2.00000
      2      -3.1045      2.00000
      3      -0.6022      2.00000
      4       1.4354      2.00000
      5       2.4242      2.00000
      6       3.8423      2.00000
      7       3.9673      2.00000
      8       5.3331      2.00000
      9       5.5406      2.00000
     10       6.2967      2.00000
     11       8.9678     -0.00000
     12       9.6483     -0.00000
     13       9.8068     -0.00000
     14       9.9243     -0.00000
     15      11.2340     -0.00000
     16      11.4588     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6685      2.00000
      2      -2.7675      2.00000
      3      -1.4849      2.00000
      4       0.4932      2.00000
      5       2.7380      2.00000
      6       4.2355      2.00000
      7       4.5615      2.00000
      8       5.4360      2.00000
      9       5.8008      2.00000
     10       6.4982      2.00053
     11       8.3342     -0.00000
     12       8.5197     -0.00000
     13       9.3307     -0.00000
     14       9.9762     -0.00000
     15      10.3919     -0.00000
     16      11.1302     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1201      2.00000
      2      -2.4704      2.00000
      3      -2.2130      2.00000
      4      -0.5304      2.00000
      5       3.2487      2.00000
      6       4.6217      2.00000
      7       5.0089      2.00000
      8       5.3151      2.00000
      9       6.5052      2.00063
     10       7.0182      1.34231
     11       7.2441     -0.03028
     12       7.3273     -0.06752
     13       8.6204     -0.00000
     14       9.2375     -0.00000
     15       9.8666     -0.00000
     16      11.2336     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3752      2.00000
      2      -3.3752      2.00000
      3      -1.4566      2.00000
      4      -1.4566      2.00000
      5       3.9179      2.00000
      6       3.9179      2.00000
      7       5.8546      2.00000
      8       5.8546      2.00000
      9       6.2462      2.00000
     10       6.2462      2.00000
     11       7.4514     -0.01820
     12       7.4514     -0.01820
     13       8.1881     -0.00000
     14       8.1881     -0.00000
     15      10.5194     -0.00000
     16      10.5194     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0002      2.00000
      2      -3.1124      2.00000
      3      -0.6142      2.00000
      4       1.4595      2.00000
      5       2.4386      2.00000
      6       3.8414      2.00000
      7       3.9854      2.00000
      8       5.3956      2.00000
      9       5.4292      2.00000
     10       6.2967      2.00000
     11       8.9494     -0.00000
     12       9.6632     -0.00000
     13       9.7253     -0.00000
     14       9.9671     -0.00000
     15      11.2897     -0.00000
     16      11.4075     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8893      2.00000
      2      -3.0003      2.00000
      3      -0.8707      2.00000
      4       1.1735      2.00000
      5       2.5414      2.00000
      6       3.2722      2.00000
      7       4.8280      2.00000
      8       4.8926      2.00000
      9       5.8280      2.00000
     10       6.6624      2.01672
     11       8.2009     -0.00000
     12       9.0676     -0.00000
     13      10.0010     -0.00000
     14      10.2833     -0.00000
     15      10.6813     -0.00000
     16      11.3678     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5594      2.00000
      2      -2.6666      2.00000
      3      -1.5587      2.00000
      4       0.4288      2.00000
      5       2.8480      2.00000
      6       3.1719      2.00000
      7       4.8093      2.00000
      8       5.4089      2.00000
      9       5.9275      2.00000
     10       6.7288      2.04119
     11       7.6280     -0.00044
     12       8.5221     -0.00000
     13       9.3940     -0.00000
     14      10.1987     -0.00000
     15      11.0569     -0.00000
     16      11.5067     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0208      2.00000
      2      -2.4391      2.00000
      3      -2.1200      2.00000
      4      -0.4963      2.00000
      5       3.3403      2.00000
      6       3.5644      2.00000
      7       4.7101      2.00000
      8       5.3236      2.00000
      9       5.4180      2.00000
     10       6.9262      1.89562
     11       7.2147      0.03295
     12       8.6368     -0.00000
     13       9.0664     -0.00000
     14       9.9206     -0.00000
     15      10.7339     -0.00000
     16      11.0318     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2970      2.00000
      2      -3.2970      2.00000
      3      -1.3812      2.00000
      4      -1.3812      2.00000
      5       3.9560      2.00000
      6       3.9560      2.00000
      7       4.3832      2.00000
      8       4.3832      2.00000
      9       6.1253      2.00000
     10       6.1253      2.00000
     11       7.9671     -0.00000
     12       7.9671     -0.00000
     13       9.6571     -0.00000
     14       9.6571     -0.00000
     15      10.5316     -0.00000
     16      10.5316     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6647      2.00000
      2      -2.7843      2.00000
      3      -1.5017      2.00000
      4       0.5226      2.00000
      5       2.7646      2.00000
      6       4.2561      2.00000
      7       4.5742      2.00000
      8       5.3706      2.00000
      9       5.8111      2.00000
     10       6.4877      2.00040
     11       8.3135     -0.00000
     12       8.5337     -0.00000
     13       9.2712     -0.00000
     14       9.9849     -0.00000
     15      10.4663     -0.00000
     16      11.1821     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5580      2.00000
      2      -2.6757      2.00000
      3      -1.5702      2.00000
      4       0.4494      2.00000
      5       2.8615      2.00000
      6       3.1928      2.00000
      7       4.7621      2.00000
      8       5.3923      2.00000
      9       5.9382      2.00000
     10       6.7333      2.04323
     11       7.6468     -0.00027
     12       8.5197     -0.00000
     13       9.3703     -0.00000
     14      10.1598     -0.00000
     15      11.0907     -0.00000
     16      11.5081     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2431      2.00000
      2      -2.3546      2.00000
      3      -1.8487      2.00000
      4       0.1475      2.00000
      5       2.4913      2.00000
      6       3.1439      2.00000
      7       4.1045      2.00000
      8       5.1532      2.00000
      9       5.2195      2.00000
     10       7.0099      1.40613
     11       7.4006     -0.03666
     12       9.1152     -0.00000
     13       9.6466     -0.00000
     14      10.4930     -0.00000
     15      11.2613     -0.00000
     16      12.0646     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7391      2.00000
      2      -2.4014      2.00000
      3      -1.8381      2.00000
      4      -0.4442      2.00000
      5       2.4454      2.00000
      6       3.5583      2.00000
      7       3.9730      2.00000
      8       4.1154      2.00000
      9       4.7349      2.00000
     10       5.7266      2.00000
     11       8.7195     -0.00000
     12      10.0455     -0.00000
     13      10.3015     -0.00000
     14      10.4435     -0.00000
     15      10.9410     -0.00000
     16      11.5950     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0915      2.00000
      2      -3.0915      2.00000
      3      -1.1684      2.00000
      4      -1.1684      2.00000
      5       2.9727      2.00000
      6       2.9727      2.00000
      7       4.1425      2.00000
      8       4.1425      2.00000
      9       4.7491      2.00000
     10       4.7491      2.00000
     11       9.8613     -0.00000
     12       9.8613     -0.00000
     13      10.4386     -0.00000
     14      10.4386     -0.00000
     15      11.1793     -0.00000
     16      11.1793     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1173      2.00000
      2      -2.4845      2.00000
      3      -2.2406      2.00000
      4      -0.5001      2.00000
      5       3.2854      2.00000
      6       4.6084      2.00000
      7       4.9343      2.00000
      8       5.4021      2.00000
      9       6.4944      2.00048
     10       6.9971      1.50131
     11       7.2401     -0.02371
     12       7.3404     -0.06326
     13       8.6613     -0.00000
     14       9.2320     -0.00000
     15       9.8353     -0.00000
     16      11.3056     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0201      2.00000
      2      -2.4524      2.00000
      3      -2.1402      2.00000
      4      -0.4657      2.00000
      5       3.3651      2.00000
      6       3.5979      2.00000
      7       4.6289      2.00000
      8       5.3076      2.00000
      9       5.4366      2.00000
     10       6.9275      1.89072
     11       7.2160      0.02942
     12       8.6618     -0.00000
     13       9.0455     -0.00000
     14       9.8409     -0.00000
     15      10.8553     -0.00000
     16      11.1196     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7395      2.00000
      2      -2.4098      2.00000
      3      -1.8493      2.00000
      4      -0.4217      2.00000
      5       2.4636      2.00000
      6       3.5706      2.00000
      7       3.9813      2.00000
      8       4.0608      2.00000
      9       4.7262      2.00000
     10       5.7267      2.00000
     11       8.7206     -0.00000
     12      10.0225     -0.00000
     13      10.2721     -0.00000
     14      10.5558     -0.00000
     15      10.9071     -0.00000
     16      11.6668     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3164      2.00000
      2      -2.5073      2.00000
      3      -1.4062      2.00000
      4      -0.5345      2.00000
      5       1.9027      2.00000
      6       2.7669      2.00000
      7       3.5274      2.00000
      8       3.9465      2.00000
      9       4.5237      2.00000
     10       4.6144      2.00000
     11       9.8822     -0.00000
     12      10.1649     -0.00000
     13      10.3505     -0.00000
     14      11.0208     -0.00000
     15      11.4800     -0.00000
     16      12.0249     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8482      2.00000
      2      -2.8482      2.00000
      3      -0.9076      2.00000
      4      -0.9076      2.00000
      5       2.0364      2.00000
      6       2.0364      2.00000
      7       3.7072      2.00000
      8       3.7072      2.00000
      9       4.3434      2.00000
     10       4.3434      2.00000
     11       9.9092     -0.00000
     12       9.9092     -0.00000
     13      11.0674     -0.00000
     14      11.0674     -0.00000
     15      11.6937     -0.00000
     16      11.6937     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4627      2.00000
      2      -3.2950      2.00000
      3      -1.5513      2.00000
      4      -1.3703      2.00000
      5       3.8359      2.00000
      6       3.9984      2.00000
      7       5.7521      2.00000
      8       5.9621      2.00000
      9       6.2510      2.00000
     10       6.3188      2.00000
     11       7.3504     -0.05930
     12       7.5738     -0.00168
     13       8.1405     -0.00000
     14       8.2254     -0.00000
     15      10.4095     -0.00000
     16      10.6352     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3829      2.00000
      2      -3.2214      2.00000
      3      -1.4674      2.00000
      4      -1.2926      2.00000
      5       3.8747      2.00000
      6       4.0241      2.00000
      7       4.3354      2.00000
      8       4.4784      2.00000
      9       6.0200      2.00000
     10       6.1815      2.00000
     11       7.8966     -0.00000
     12       8.0122     -0.00000
     13       9.6462     -0.00000
     14       9.7627     -0.00000
     15      10.4709     -0.00000
     16      10.6742     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1660      2.00000
      2      -3.0273      2.00000
      3      -1.2386      2.00000
      4      -1.0866      2.00000
      5       2.9301      2.00000
      6       3.0570      2.00000
      7       4.0462      2.00000
      8       4.1808      2.00000
      9       4.6737      2.00000
     10       4.8016      2.00000
     11       9.8154     -0.00000
     12       9.8947     -0.00000
     13      10.3681     -0.00000
     14      10.5092     -0.00000
     15      11.2250     -0.00000
     16      11.3649     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8953      2.00000
      2      -2.8078      2.00000
      3      -0.9500      2.00000
      4      -0.8522      2.00000
      5       2.0063      2.00000
      6       2.0877      2.00000
      7       3.6330      2.00000
      8       3.7219      2.00000
      9       4.3162      2.00000
     10       4.3745      2.00000
     11       9.9001     -0.00000
     12       9.9744     -0.00000
     13      11.0588     -0.00000
     14      11.1374     -0.00000
     15      11.6498     -0.00000
     16      11.7060     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7332      2.00000
      2      -2.7332      2.00000
      3      -0.7742      2.00000
      4      -0.7742      2.00000
      5       1.6957      2.00000
      6       1.6957      2.00000
      7       3.3166      2.00000
      8       3.3166      2.00000
      9       4.4052      2.00000
     10       4.4052      2.00000
     11       9.6935     -0.00000
     12       9.6935     -0.00000
     13      11.1727     -0.00000
     14      11.1727     -0.00000
     15      12.4217     -0.00000
     16      12.4217     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1345      2.00000
      2      -2.4595      2.00000
      3      -2.1975      2.00000
      4      -0.5645      2.00000
      5       3.2050      2.00000
      6       4.7171      2.00000
      7       4.9154      2.00000
      8       5.3937      2.00000
      9       6.5296      2.00116
     10       7.0288      1.25690
     11       7.2854     -0.06773
     12       7.3676     -0.05165
     13       8.6002     -0.00000
     14       9.1684     -0.00000
     15       9.9677     -0.00000
     16      11.1205     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0370      2.00000
      2      -2.4290      2.00000
      3      -2.0982      2.00000
      4      -0.5260      2.00000
      5       3.2873      2.00000
      6       3.5810      2.00000
      7       4.7554      2.00000
      8       5.3189      2.00000
      9       5.4661      2.00000
     10       6.9050      1.96560
     11       7.1489      0.32106
     12       8.7166     -0.00000
     13       9.0683     -0.00000
     14       9.9909     -0.00000
     15      10.7843     -0.00000
     16      10.9965     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7550      2.00000
      2      -2.3923      2.00000
      3      -1.8107      2.00000
      4      -0.4667      2.00000
      5       2.4553      2.00000
      6       3.5044      2.00000
      7       4.0006      2.00000
      8       4.1027      2.00000
      9       4.7772      2.00000
     10       5.6682      2.00000
     11       8.6932     -0.00000
     12      10.1203     -0.00000
     13      10.2912     -0.00000
     14      10.5884     -0.00000
     15      10.9448     -0.00000
     16      11.5310     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3287      2.00000
      2      -2.5013      2.00000
      3      -1.3752      2.00000
      4      -0.5499      2.00000
      5       1.9075      2.00000
      6       2.7928      2.00000
      7       3.5163      2.00000
      8       3.8655      2.00000
      9       4.5070      2.00000
     10       4.6335      2.00000
     11       9.9019     -0.00000
     12      10.2556     -0.00000
     13      10.3261     -0.00000
     14      11.1229     -0.00000
     15      11.4244     -0.00000
     16      12.0155     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8538      2.00000
      2      -2.8538      2.00000
      3      -0.8932      2.00000
      4      -0.8932      2.00000
      5       2.0547      2.00000
      6       2.0547      2.00000
      7       3.6461      2.00000
      8       3.6461      2.00000
      9       4.3462      2.00000
     10       4.3462      2.00000
     11       9.9729     -0.00000
     12       9.9729     -0.00000
     13      11.1234     -0.00000
     14      11.1234     -0.00000
     15      11.6421     -0.00000
     16      11.6421     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6765      2.00000
      2      -2.7555      2.00000
      3      -1.4757      2.00000
      4       0.4549      2.00000
      5       2.7088      2.00000
      6       4.2434      2.00000
      7       4.5557      2.00000
      8       5.5139      2.00000
      9       5.8346      2.00000
     10       6.4932      2.00046
     11       8.3491     -0.00000
     12       8.5523     -0.00000
     13       9.3897     -0.00000
     14       9.9141     -0.00000
     15      10.3823     -0.00000
     16      11.1350     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5696      2.00000
      2      -2.6473      2.00000
      3      -1.5480      2.00000
      4       0.3916      2.00000
      5       2.8069      2.00000
      6       3.1868      2.00000
      7       4.7994      2.00000
      8       5.4565      2.00000
      9       5.9232      2.00000
     10       6.7682      2.05903
     11       7.6920     -0.00007
     12       8.4400     -0.00000
     13       9.4589     -0.00000
     14      10.1995     -0.00000
     15      11.0730     -0.00000
     16      11.4546     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2541      2.00000
      2      -2.3276      2.00000
      3      -1.8372      2.00000
      4       0.1179      2.00000
      5       2.5001      2.00000
      6       3.0924      2.00000
      7       4.0846      2.00000
      8       5.2137      2.00000
      9       5.2492      2.00000
     10       6.9307      1.87772
     11       7.3657     -0.05254
     12       9.1903     -0.00000
     13       9.7399     -0.00000
     14      10.5286     -0.00000
     15      11.2509     -0.00000
     16      11.9823     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7486      2.00000
      2      -2.4012      2.00000
      3      -1.8144      2.00000
      4      -0.4443      2.00000
      5       2.4685      2.00000
      6       3.5194      2.00000
      7       3.9992      2.00000
      8       4.0430      2.00000
      9       4.7664      2.00000
     10       5.6561      2.00000
     11       8.6771     -0.00000
     12      10.1298     -0.00000
     13      10.3790     -0.00000
     14      10.5443     -0.00000
     15      10.8862     -0.00000
     16      11.5937     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0979      2.00000
      2      -3.0979      2.00000
      3      -1.1521      2.00000
      4      -1.1521      2.00000
      5       3.0040      2.00000
      6       3.0040      2.00000
      7       4.0859      2.00000
      8       4.0859      2.00000
      9       4.7148      2.00000
     10       4.7148      2.00000
     11       9.8292     -0.00000
     12       9.8292     -0.00000
     13      10.4990     -0.00000
     14      10.4990     -0.00000
     15      11.2685     -0.00000
     16      11.2685     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0062      2.00000
      2      -3.0978      2.00000
      3      -0.5950      2.00000
      4       1.4069      2.00000
      5       2.4091      2.00000
      6       3.8350      2.00000
      7       3.9702      2.00000
      8       5.4073      2.00000
      9       5.5288      2.00000
     10       6.2986      2.00000
     11       8.9856     -0.00000
     12       9.6965     -0.00000
     13       9.7469     -0.00000
     14       9.9729     -0.00000
     15      11.2243     -0.00000
     16      11.4028     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8952      2.00000
      2      -2.9859      2.00000
      3      -0.8572      2.00000
      4       1.1374      2.00000
      5       2.5131      2.00000
      6       3.2808      2.00000
      7       4.7934      2.00000
      8       4.8830      2.00000
      9       5.9197      2.00000
     10       6.6777      2.02120
     11       8.2344     -0.00000
     12       9.1258     -0.00000
     13       9.9122     -0.00000
     14      10.2611     -0.00000
     15      10.6756     -0.00000
     16      11.3892     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5650      2.00000
      2      -2.6527      2.00000
      3      -1.5544      2.00000
      4       0.4182      2.00000
      5       2.8222      2.00000
      6       3.1972      2.00000
      7       4.7285      2.00000
      8       5.4656      2.00000
      9       5.8926      2.00000
     10       6.7686      2.05920
     11       7.6989     -0.00006
     12       8.4302     -0.00000
     13       9.4498     -0.00000
     14      10.1456     -0.00000
     15      11.1231     -0.00000
     16      11.5130     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0259      2.00000
      2      -2.4404      2.00000
      3      -2.1075      2.00000
      4      -0.4928      2.00000
      5       3.3179      2.00000
      6       3.5987      2.00000
      7       4.6714      2.00000
      8       5.2892      2.00000
      9       5.4584      2.00000
     10       6.8820      2.01845
     11       7.1222      0.49771
     12       8.7360     -0.00000
     13       9.0258     -0.00000
     14       9.9523     -0.00000
     15      10.8384     -0.00000
     16      11.0991     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3009      2.00000
      2      -3.3009      2.00000
      3      -1.3715      2.00000
      4      -1.3715      2.00000
      5       3.9416      2.00000
      6       3.9416      2.00000
      7       4.4158      2.00000
      8       4.4158      2.00000
      9       6.0465      2.00000
     10       6.0465      2.00000
     11       7.9178     -0.00000
     12       7.9178     -0.00000
     13       9.7698     -0.00000
     14       9.7698     -0.00000
     15      10.5644     -0.00000
     16      10.5644     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6829      2.00000
      2      -4.0030      2.00000
      3       0.2446      2.00000
      4       0.9755      2.00000
      5       4.0602      2.00000
      6       4.0932      2.00000
      7       4.1014      2.00000
      8       4.6190      2.00000
      9       4.6716      2.00000
     10       6.3874      2.00002
     11       8.4087     -0.00000
     12       9.7877     -0.00000
     13      10.4506     -0.00000
     14      10.7029     -0.00000
     15      10.8331     -0.00000
     16      10.8523     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5706      2.00000
      2      -3.8905      2.00000
      3      -0.1558      2.00000
      4       0.5626      2.00000
      5       4.1891      2.00000
      6       4.2131      2.00000
      7       4.3640      2.00000
      8       4.7670      2.00000
      9       4.9651      2.00000
     10       6.4927      2.00046
     11       8.1629     -0.00000
     12      10.0249     -0.00000
     13      10.2057     -0.00000
     14      10.2344     -0.00000
     15      10.5337     -0.00000
     16      10.6310     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2361      2.00000
      2      -3.5552      2.00000
      3      -1.0448      2.00000
      4      -0.3433      2.00000
      5       4.5179      2.00000
      6       4.6076      2.00000
      7       4.9386      2.00000
      8       5.2270      2.00000
      9       5.5760      2.00000
     10       6.7959      2.06854
     11       7.5446     -0.00322
     12       8.7291     -0.00000
     13       9.0155     -0.00000
     14       9.3386     -0.00000
     15       9.6743     -0.00000
     16       9.7548     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6871      2.00000
      2      -3.0047      2.00000
      3      -2.0342      2.00000
      4      -1.3430      2.00000
      5       5.0214      2.00000
      6       5.2617      2.00000
      7       5.6579      2.00000
      8       5.9496      2.00000
      9       6.1514      2.00000
     10       6.9495      1.79321
     11       7.1608      0.25335
     12       7.4211     -0.02828
     13       7.9315     -0.00000
     14       8.0558     -0.00000
     15       8.4941     -0.00000
     16       8.9427     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9411      2.00000
      2      -2.9411      2.00000
      3      -2.2556      2.00000
      4      -2.2556      2.00000
      5       5.6127      2.00000
      6       5.6127      2.00000
      7       6.3036      2.00000
      8       6.3036      2.00000
      9       6.5457      2.00169
     10       6.5457      2.00169
     11       6.8985      1.98290
     12       6.8985      1.98290
     13       7.4750     -0.01237
     14       7.4750     -0.01237
     15       8.1691     -0.00000
     16       8.1691     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5654      2.00000
      2      -3.8988      2.00000
      3      -0.1769      2.00000
      4       0.5861      2.00000
      5       4.2248      2.00000
      6       4.2377      2.00000
      7       4.3574      2.00000
      8       4.8040      2.00000
      9       4.8950      2.00000
     10       6.4685      2.00024
     11       8.1246     -0.00000
     12      10.0463     -0.00000
     13      10.1119     -0.00000
     14      10.3512     -0.00000
     15      10.4981     -0.00000
     16      10.7026     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4543      2.00000
      2      -3.7874      2.00000
      3      -0.4326      2.00000
      4       0.3120      2.00000
      5       3.6415      2.00000
      6       4.2407      2.00000
      7       4.3312      2.00000
      8       5.2808      2.00000
      9       5.7838      2.00000
     10       6.5695      2.00288
     11       7.9701     -0.00000
     12       8.6166     -0.00000
     13       9.3342     -0.00000
     14      10.2762     -0.00000
     15      10.6909     -0.00000
     16      11.0728     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1242      2.00000
      2      -3.4557      2.00000
      3      -1.1203      2.00000
      4      -0.4084      2.00000
      5       3.5426      2.00000
      6       4.1907      2.00000
      7       4.6359      2.00000
      8       6.2947      2.00000
      9       6.6499      2.01362
     10       6.8012      2.06964
     11       7.2166      0.02785
     12       7.6125     -0.00065
     13       7.8946     -0.00000
     14       9.7194     -0.00000
     15      10.6132     -0.00000
     16      11.1108     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5852      2.00000
      2      -2.9136      2.00000
      3      -2.0017      2.00000
      4      -1.3120      2.00000
      5       3.9429      2.00000
      6       4.6202      2.00000
      7       5.0936      2.00000
      8       5.8173      2.00000
      9       6.4930      2.00046
     10       6.5798      2.00359
     11       7.3086     -0.07079
     12       7.4673     -0.01408
     13       8.0000     -0.00000
     14       8.9855     -0.00000
     15       9.5568     -0.00000
     16      10.0552     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8607      2.00000
      2      -2.8607      2.00000
      3      -2.1829      2.00000
      4      -2.1829      2.00000
      5       4.7021      2.00000
      6       4.7021      2.00000
      7       5.3419      2.00000
      8       5.3419      2.00000
      9       5.9388      2.00000
     10       5.9388      2.00000
     11       7.9611     -0.00000
     12       7.9611     -0.00000
     13       8.5870     -0.00000
     14       8.5870     -0.00000
     15       8.9791     -0.00000
     16       8.9791     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2269      2.00000
      2      -3.5729      2.00000
      3      -1.0739      2.00000
      4      -0.3128      2.00000
      5       4.5594      2.00000
      6       4.6566      2.00000
      7       4.9760      2.00000
      8       5.2127      2.00000
      9       5.5044      2.00000
     10       6.7494      2.05069
     11       7.4924     -0.00907
     12       8.6987     -0.00000
     13       8.9960     -0.00000
     14       9.3707     -0.00000
     15       9.7384     -0.00000
     16       9.8773     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1201      2.00000
      2      -3.4652      2.00000
      3      -1.1402      2.00000
      4      -0.3871      2.00000
      5       3.5797      2.00000
      6       4.1602      2.00000
      7       4.6540      2.00000
      8       6.2766      2.00000
      9       6.6553      2.01491
     10       6.7799      2.06366
     11       7.2182      0.02356
     12       7.5957     -0.00099
     13       7.8878     -0.00000
     14       9.8023     -0.00000
     15      10.5500     -0.00000
     16      11.2061     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8050      2.00000
      2      -3.1473      2.00000
      3      -1.4140      2.00000
      4      -0.6862      2.00000
      5       2.8672      2.00000
      6       3.4813      2.00000
      7       4.9004      2.00000
      8       5.6179      2.00000
      9       6.3297      2.00000
     10       6.9232      1.90686
     11       7.2279      0.00017
     12       7.7642     -0.00001
     13       8.5280     -0.00000
     14       9.5529     -0.00000
     15      11.6573     -0.00000
     16      11.9935     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3006      2.00000
      2      -2.6370      2.00000
      3      -1.9634      2.00000
      4      -1.2669      2.00000
      5       2.8232      2.00000
      6       3.4766      2.00000
      7       4.2995      2.00000
      8       4.9396      2.00000
      9       5.5434      2.00000
     10       6.5627      2.00248
     11       7.6678     -0.00015
     12       8.6499     -0.00000
     13       9.4376     -0.00000
     14       9.7709     -0.00000
     15      11.3549     -0.00000
     16      11.8029     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6528      2.00000
      2      -2.6528      2.00000
      3      -1.9775      2.00000
      4      -1.9775      2.00000
      5       3.3583      2.00000
      6       3.3583      2.00000
      7       4.0364      2.00000
      8       4.0364      2.00000
      9       6.0211      2.00000
     10       6.0211      2.00000
     11       8.2337     -0.00000
     12       8.2337     -0.00000
     13      10.3935     -0.00000
     14      10.3935     -0.00000
     15      10.8681     -0.00000
     16      10.8681     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6764      2.00000
      2      -3.0332      2.00000
      3      -2.0600      2.00000
      4      -1.3107      2.00000
      5       5.0772      2.00000
      6       5.3394      2.00000
      7       5.6938      2.00000
      8       5.8869      2.00000
      9       6.0641      2.00000
     10       6.9356      1.85744
     11       7.1342      0.41433
     12       7.3841     -0.04404
     13       7.8934     -0.00000
     14       8.0466     -0.00000
     15       8.5936     -0.00000
     16       9.0667     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5792      2.00000
      2      -2.9344      2.00000
      3      -2.0266      2.00000
      4      -1.2798      2.00000
      5       4.0012      2.00000
      6       4.5646      2.00000
      7       5.1280      2.00000
      8       5.8380      2.00000
      9       6.4395      2.00011
     10       6.5521      2.00196
     11       7.2945     -0.07009
     12       7.4218     -0.02800
     13       8.0207     -0.00000
     14       9.1079     -0.00000
     15       9.4888     -0.00000
     16      10.1846     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2984      2.00000
      2      -2.6483      2.00000
      3      -1.9798      2.00000
      4      -1.2435      2.00000
      5       2.8554      2.00000
      6       3.4391      2.00000
      7       4.3107      2.00000
      8       4.9405      2.00000
      9       5.5581      2.00000
     10       6.5133      2.00077
     11       7.6405     -0.00032
     12       8.6751     -0.00000
     13       9.4584     -0.00000
     14       9.8217     -0.00000
     15      11.2989     -0.00000
     16      11.8839     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8752      2.00000
      2      -2.2141      2.00000
      3      -2.0713      2.00000
      4      -1.3597      2.00000
      5       2.2832      2.00000
      6       2.8937      2.00000
      7       3.1560      2.00000
      8       3.8237      2.00000
      9       5.8305      2.00000
     10       6.4383      2.00010
     11       8.0155     -0.00000
     12       8.7327     -0.00000
     13      10.8948     -0.00000
     14      11.3952     -0.00000
     15      11.5748     -0.00000
     16      12.2110     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4081      2.00000
      2      -2.4081      2.00000
      3      -1.7264      2.00000
      4      -1.7264      2.00000
      5       2.4182      2.00000
      6       2.4182      2.00000
      7       3.0639      2.00000
      8       3.0639      2.00000
      9       6.1867      2.00000
     10       6.1867      2.00000
     11       8.4272     -0.00000
     12       8.4272     -0.00000
     13      11.6103     -0.00000
     14      11.6103     -0.00000
     15      12.0787     -0.00000
     16      12.0787     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0312      2.00000
      2      -2.8586      2.00000
      3      -2.3481      2.00000
      4      -2.1703      2.00000
      5       5.5469      2.00000
      6       5.7289      2.00000
      7       6.1482      2.00000
      8       6.3634      2.00001
      9       6.6369      2.01089
     10       6.6868      2.02421
     11       6.7393      2.04600
     12       6.9595      1.74047
     13       7.4012     -0.03641
     14       7.4603     -0.01581
     15       8.1262     -0.00000
     16       8.3233     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9509      2.00000
      2      -2.7847      2.00000
      3      -2.2666      2.00000
      4      -2.0953      2.00000
      5       4.6776      2.00000
      6       4.8285      2.00000
      7       5.2393      2.00000
      8       5.3571      2.00000
      9       5.8606      2.00000
     10       5.9898      2.00000
     11       7.8845     -0.00000
     12       7.9981     -0.00000
     13       8.5111     -0.00000
     14       8.6208     -0.00000
     15       9.0238     -0.00000
     16       9.1506     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7326      2.00000
      2      -2.5894      2.00000
      3      -2.0450      2.00000
      4      -1.8970      2.00000
      5       3.3276      2.00000
      6       3.4594      2.00000
      7       3.9336      2.00000
      8       4.0684      2.00000
      9       5.9256      2.00000
     10       6.0776      2.00000
     11       8.1669     -0.00000
     12       8.3375     -0.00000
     13      10.3070     -0.00000
     14      10.4140     -0.00000
     15      10.9035     -0.00000
     16      11.0174     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4593      2.00000
      2      -2.3688      2.00000
      3      -1.7667      2.00000
      4      -1.6726      2.00000
      5       2.3947      2.00000
      6       2.4792      2.00000
      7       2.9977      2.00000
      8       3.0855      2.00000
      9       6.1251      2.00000
     10       6.2185      2.00000
     11       8.3926     -0.00000
     12       8.4989     -0.00000
     13      11.6240     -0.00000
     14      11.7111     -0.00000
     15      12.0190     -0.00000
     16      12.0849     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2947      2.00000
      2      -2.2947      2.00000
      3      -1.5977      2.00000
      4      -1.5977      2.00000
      5       2.0796      2.00000
      6       2.0796      2.00000
      7       2.6796      2.00000
      8       2.6796      2.00000
      9       6.2522      2.00000
     10       6.2522      2.00000
     11       8.5297     -0.00000
     12       8.5297     -0.00000
     13      11.3939     -0.00000
     14      11.3939     -0.00000
     15      12.8016      0.00000
     16      12.8016      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7096      2.00000
      2      -2.9883      2.00000
      3      -2.0106      2.00000
      4      -1.3780      2.00000
      5       4.9600      2.00000
      6       5.3042      2.00000
      7       5.6634      2.00000
      8       5.9310      2.00000
      9       6.1707      2.00000
     10       7.0418      1.14997
     11       7.2281     -0.00037
     12       7.4426     -0.02084
     13       7.9725     -0.00000
     14       8.0083     -0.00000
     15       8.5023     -0.00000
     16       8.8660     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6116      2.00000
      2      -2.8904      2.00000
      3      -1.9806      2.00000
      4      -1.3425      2.00000
      5       3.9718      2.00000
      6       4.6069      2.00000
      7       5.0230      2.00000
      8       5.8829      2.00000
      9       6.4700      2.00025
     10       6.5835      2.00388
     11       7.2775     -0.06418
     12       7.5337     -0.00405
     13       8.0834     -0.00000
     14       8.9294     -0.00000
     15       9.5568     -0.00000
     16      10.1021     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3282      2.00000
      2      -2.6078      2.00000
      3      -1.9458      2.00000
      4      -1.2900      2.00000
      5       2.8411      2.00000
      6       3.4601      2.00000
      7       4.3651      2.00000
      8       4.8522      2.00000
      9       5.4709      2.00000
     10       6.6183      2.00777
     11       7.7648     -0.00001
     12       8.5952     -0.00000
     13       9.3452     -0.00000
     14       9.9040     -0.00000
     15      11.3488     -0.00000
     16      11.8523     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8990      2.00000
      2      -2.1817      2.00000
      3      -2.0596      2.00000
      4      -1.3757      2.00000
      5       2.2935      2.00000
      6       2.8801      2.00000
      7       3.2053      2.00000
      8       3.7550      2.00000
      9       5.7564      2.00000
     10       6.4784      2.00031
     11       8.1113     -0.00000
     12       8.6925     -0.00000
     13      10.8084     -0.00000
     14      11.4934     -0.00000
     15      11.6138     -0.00000
     16      12.3713     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4188      2.00000
      2      -2.4188      2.00000
      3      -1.7116      2.00000
      4      -1.7116      2.00000
      5       2.4529      2.00000
      6       2.4529      2.00000
      7       3.0163      2.00000
      8       3.0163      2.00000
      9       6.1583      2.00000
     10       6.1583      2.00000
     11       8.4678     -0.00000
     12       8.4678     -0.00000
     13      11.7175     -0.00000
     14      11.7175     -0.00000
     15      12.0029     -0.00000
     16      12.0029     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2496      2.00000
      2      -3.5421      2.00000
      3      -1.0236      2.00000
      4      -0.3820      2.00000
      5       4.4765      2.00000
      6       4.6330      2.00000
      7       4.9400      2.00000
      8       5.2422      2.00000
      9       5.5712      2.00000
     10       6.8389      2.06559
     11       7.6337     -0.00038
     12       8.7653     -0.00000
     13       9.0806     -0.00000
     14       9.2854     -0.00000
     15       9.6319     -0.00000
     16       9.6917     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1425      2.00000
      2      -3.4349      2.00000
      3      -1.0973      2.00000
      4      -0.4462      2.00000
      5       3.5708      2.00000
      6       4.1734      2.00000
      7       4.5749      2.00000
      8       6.2345      2.00000
      9       6.7455      2.04889
     10       6.8388      2.06565
     11       7.3212     -0.06900
     12       7.6800     -0.00010
     13       7.8146     -0.00000
     14       9.6389     -0.00000
     15      10.6050     -0.00000
     16      11.1415     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8261      2.00000
      2      -3.1186      2.00000
      3      -1.3917      2.00000
      4      -0.7167      2.00000
      5       2.8855      2.00000
      6       3.4573      2.00000
      7       4.8317      2.00000
      8       5.6721      2.00000
      9       6.2513      2.00000
     10       6.9902      1.55002
     11       7.3159     -0.06999
     12       7.7097     -0.00004
     13       8.6146     -0.00000
     14       9.4614     -0.00000
     15      11.6375     -0.00000
     16      12.0736     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3190      2.00000
      2      -2.6120      2.00000
      3      -1.9630      2.00000
      4      -1.2672      2.00000
      5       2.8676      2.00000
      6       3.4163      2.00000
      7       4.3652      2.00000
      8       4.8444      2.00000
      9       5.4888      2.00000
     10       6.5730      2.00311
     11       7.7462     -0.00001
     12       8.6375     -0.00000
     13       9.3515     -0.00000
     14       9.8902     -0.00000
     15      11.2635     -0.00000
     16      11.9097     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6651      2.00000
      2      -2.6651      2.00000
      3      -1.9606      2.00000
      4      -1.9606      2.00000
      5       3.4181      2.00000
      6       3.4181      2.00000
      7       3.9541      2.00000
      8       3.9541      2.00000
      9       5.9872      2.00000
     10       5.9872      2.00000
     11       8.2845     -0.00000
     12       8.2845     -0.00000
     13      10.2887     -0.00000
     14      10.2887     -0.00000
     15      10.9988     -0.00000
     16      10.9988     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5769      2.00000
      2      -3.8832      2.00000
      3      -0.1396      2.00000
      4       0.5340      2.00000
      5       4.1817      2.00000
      6       4.2260      2.00000
      7       4.3310      2.00000
      8       4.8187      2.00000
      9       4.9399      2.00000
     10       6.5158      2.00082
     11       8.2171     -0.00000
     12      10.1091     -0.00000
     13      10.1298     -0.00000
     14      10.3467     -0.00000
     15      10.3871     -0.00000
     16      10.6222     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4657      2.00000
      2      -3.7720      2.00000
      3      -0.4063      2.00000
      4       0.2757      2.00000
      5       3.6603      2.00000
      6       4.2157      2.00000
      7       4.2897      2.00000
      8       5.2320      2.00000
      9       5.8571      2.00000
     10       6.6140      2.00716
     11       8.0399     -0.00000
     12       8.7034     -0.00000
     13       9.2276     -0.00000
     14      10.1886     -0.00000
     15      10.6388     -0.00000
     16      11.0641     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1351      2.00000
      2      -3.4410      2.00000
      3      -1.1121      2.00000
      4      -0.4195      2.00000
      5       3.5928      2.00000
      6       4.1238      2.00000
      7       4.5954      2.00000
      8       6.2269      2.00000
      9       6.7461      2.04913
     10       6.8212      2.07057
     11       7.3208     -0.06909
     12       7.6300     -0.00042
     13       7.8065     -0.00000
     14       9.6822     -0.00000
     15      10.5272     -0.00000
     16      11.2211     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5950      2.00000
      2      -2.9003      2.00000
      3      -2.0042      2.00000
      4      -1.3085      2.00000
      5       4.0111      2.00000
      6       4.5287      2.00000
      7       5.0610      2.00000
      8       5.8819      2.00000
      9       6.4453      2.00012
     10       6.5403      2.00149
     11       7.2376     -0.01922
     12       7.5054     -0.00713
     13       8.1071     -0.00000
     14       8.9846     -0.00000
     15       9.4529     -0.00000
     16      10.1877     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8682      2.00000
      2      -2.8682      2.00000
      3      -2.1727      2.00000
      4      -2.1727      2.00000
      5       4.7781      2.00000
      6       4.7781      2.00000
      7       5.2415      2.00000
      8       5.2415      2.00000
      9       5.9154      2.00000
     10       5.9154      2.00000
     11       7.9741     -0.00000
     12       7.9741     -0.00000
     13       8.5030     -0.00000
     14       8.5030     -0.00000
     15       9.1112     -0.00000
     16       9.1112     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.629 -67.066   0.006  -0.002  -0.000   0.009  -0.003  -0.000
-67.066 115.917  -0.009   0.003   0.000  -0.015   0.005   0.000
  0.006  -0.009   9.161  -0.000   0.000  14.588  -0.000   0.000
 -0.002   0.003  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000   0.000  -0.000   9.161   0.000  -0.000  14.588
  0.009  -0.015  14.588  -0.000   0.000  23.240  -0.000   0.000
 -0.003   0.005  -0.000  14.588  -0.000  -0.000  23.240  -0.000
 -0.000   0.000   0.000  -0.000  14.588   0.000  -0.000  23.240
  0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.001
 -0.000   0.000  -0.000   0.001   0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.965   0.007  -0.024   0.007   0.000   0.005  -0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.009  -0.003   0.000  -0.002   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.024   0.009   2.586  -0.007   0.000  -0.651   0.006  -0.000   0.000  -0.002   0.003   0.000  -0.002
  0.007  -0.003  -0.007   2.618   0.000   0.006  -0.663   0.000   0.000   0.020  -0.005   0.000  -0.002
  0.000  -0.000   0.000   0.000   2.583  -0.000   0.000  -0.649   0.013   0.000   0.000  -0.005   0.000
  0.005  -0.002  -0.651   0.006   0.000   0.194  -0.002  -0.000   0.000   0.000  -0.001   0.000   0.000
 -0.001   0.001   0.006  -0.663   0.000  -0.002   0.199   0.000   0.000  -0.005   0.001   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.649   0.000   0.000   0.193  -0.004   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.004   0.022   0.000  -0.000  -0.002   0.000
 -0.000  -0.000  -0.002   0.020   0.000   0.000  -0.005   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.003  -0.005   0.000  -0.001   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.001  -0.002   0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96218    -7.96218    -7.96218
  Ewald    -220.81005  -220.69022  -216.60232     0.00000    -0.75009     0.00000
  Hartree     6.60390     6.56945     7.51291    -0.00000    -0.08335    -0.00000
  E(xc)     -80.02341   -80.01718   -80.07790    -0.00000    -0.01687    -0.00000
  Local     -94.07639   -94.06306   -99.54212     0.00000     0.60675     0.00000
  n-local   330.11696   330.05953   330.82733    -0.47695     0.11340    -1.69296
  augment   -68.31231   -68.28122   -68.39349     0.00000    -0.06821     0.00000
  Kinetic   134.35411   134.13743   134.61476     0.64149     0.43862     0.09794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10937    -0.24745     0.37700     0.00000     0.24025     0.00000
  in kB      -1.46305    -3.31025     5.04329     0.00000     3.21393     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.77
      direct lattice vectors                 reciprocal lattice vectors
     4.401116236  0.000000000  0.000000000     0.227215085  0.000000000  0.000000000
     0.000000000  4.383841808 -0.475841541     0.000000000  0.225794750 -0.021333858
     0.000000000  0.580549786  6.144462653     0.000000000  0.017486073  0.161096018

  length of vectors
     4.401116236  4.409591157  6.171827877     0.227215085  0.226800358  0.162042247


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.344E-13 0.135E+01 -.101E+01   -.703E-15 -.220E+01 0.125E+01   0.000E+00 0.865E+00 -.253E+00   0.172E-14 0.179E-03 -.162E-03
   -.197E-13 -.482E+00 -.445E+00   0.183E-14 0.273E+00 0.407E+00   0.000E+00 0.317E+00 0.814E-01   -.186E-14 -.129E-05 -.355E-04
   -.358E-13 0.482E+00 0.445E+00   0.773E-14 -.273E+00 -.407E+00   0.000E+00 -.317E+00 -.814E-01   0.173E-14 0.129E-05 0.355E-04
   -.186E-13 -.135E+01 0.101E+01   -.638E-14 0.220E+01 -.125E+01   0.000E+00 -.865E+00 0.253E+00   -.183E-14 -.179E-03 0.162E-03
 -----------------------------------------------------------------------------------------------
   -.109E-12 0.147E-05 0.151E-04   0.248E-14 0.000E+00 -.222E-15   0.000E+00 -.111E-15 0.555E-16   -.234E-15 -.908E-10 -.228E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30084      3.61109      4.28223         0.000000      0.013808     -0.006934
      1.10028      1.38344      4.47704         0.000000      0.107831      0.043389
      3.30084      3.58095      1.19158         0.000000     -0.107831     -0.043389
      1.10028      1.35330      1.38640         0.000000     -0.013808      0.006934
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36023798 eV

  energy  without entropy=      -16.36755893  energy(sigma->0) =      -16.36267830
 
 d Force = 0.3823985E-02[ 0.347E-02, 0.418E-02]  d Energy = 0.3556102E-02 0.268E-03
 d Force = 0.4863495E-02[-0.195E-02, 0.117E-01]  d Ewald  = 0.1804136E-01-0.132E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0064: real time    0.0064
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.7940: real time    4.8331


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0074
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9037: real time    0.9047
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9191: real time    0.9238

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.5559181E-03  (-0.4822489E-02)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.1839021 magnetization 

 Broyden mixing:
  rms(total) = 0.78783E-02    rms(broyden)= 0.78780E-02
  rms(prec ) = 0.16010E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96270009
  Ewald energy   TEWEN  =      -658.10298534
  -Hartree energ DENC   =       -20.68988591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49974370
  PAW double counting   =      1136.61809740     -920.99202890
  entropy T*S    EENTRO =         0.00798153
  eigenvalues    EBANDS =        38.45768812
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36079333 eV

  energy without entropy =      -16.36877486  energy(sigma->0) =      -16.36345384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0026: real time    0.0128
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9847: real time    0.9865
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9989: real time    1.0108

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.3402150E-04  (-0.2126079E-03)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.1839341 magnetization 

 Broyden mixing:
  rms(total) = 0.44463E-02    rms(broyden)= 0.44463E-02
  rms(prec ) = 0.96018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6354
  1.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96270009
  Ewald energy   TEWEN  =      -658.10298534
  -Hartree energ DENC   =       -20.69155841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49922843
  PAW double counting   =      1137.01016991     -921.38417376
  entropy T*S    EENTRO =         0.00794843
  eigenvalues    EBANDS =        38.45898482
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36075931 eV

  energy without entropy =      -16.36870774  energy(sigma->0) =      -16.36340879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9369: real time    0.9412
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9506: real time    0.9636

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.1224454E-03  (-0.2584930E-04)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.1839161 magnetization 

 Broyden mixing:
  rms(total) = 0.69109E-03    rms(broyden)= 0.69107E-03
  rms(prec ) = 0.11142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6270
  1.0701  2.1839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96270009
  Ewald energy   TEWEN  =      -658.10298534
  -Hartree energ DENC   =       -20.69383906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49866685
  PAW double counting   =      1137.03905089     -921.41322279
  entropy T*S    EENTRO =         0.00790179
  eigenvalues    EBANDS =        38.46104103
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36063687 eV

  energy without entropy =      -16.36853866  energy(sigma->0) =      -16.36327080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7649: real time    0.7662
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7786: real time    0.7900

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1189969E-05  (-0.1542164E-05)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.1839160 magnetization 

 Broyden mixing:
  rms(total) = 0.36739E-03    rms(broyden)= 0.36739E-03
  rms(prec ) = 0.52813E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5531
  2.2750  1.0411  1.3431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96270009
  Ewald energy   TEWEN  =      -658.10298534
  -Hartree energ DENC   =       -20.69404251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49857045
  PAW double counting   =      1137.00929894     -921.38348420
  entropy T*S    EENTRO =         0.00789862
  eigenvalues    EBANDS =        38.46116341
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36063806 eV

  energy without entropy =      -16.36853668  energy(sigma->0) =      -16.36327093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6332: real time    0.6347
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6378: real time    0.6482

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.2451986E-06  (-0.1141778E-06)
 number of electron      20.0000004 magnetization 
 augmentation part       -3.1839160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96270009
  Ewald energy   TEWEN  =      -658.10298534
  -Hartree energ DENC   =       -20.69403308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49852022
  PAW double counting   =      1136.97388997     -921.34807749
  entropy T*S    EENTRO =         0.00789925
  eigenvalues    EBANDS =        38.46110514
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36063830 eV

  energy without entropy =      -16.36853755  energy(sigma->0) =      -16.36327138


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8468       2 -85.8542       3 -85.8542       4 -85.8468
 
 
 
 E-fermi :   7.0582     XC(G=0):  -9.6103     alpha+bet :-11.9571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2617      2.00000
      2      -2.7632      2.00000
      3      -0.3864      2.00000
      4       1.5330      2.00000
      5       2.4370      2.00000
      6       3.5514      2.00000
      7       3.6673      2.00000
      8       5.3807      2.00000
      9       5.5316      2.00000
     10       5.5412      2.00000
     11       9.3045     -0.00000
     12      10.2755     -0.00000
     13      10.2857     -0.00000
     14      10.5618     -0.00000
     15      11.6004     -0.00000
     16      11.9040     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1501      2.00000
      2      -2.6501      2.00000
      3      -0.7775      2.00000
      4       1.6314      2.00000
      5       1.9836      2.00000
      6       3.7577      2.00000
      7       3.8167      2.00000
      8       5.2124      2.00000
      9       5.6417      2.00000
     10       5.9573      2.00000
     11       9.5019     -0.00000
     12       9.6187     -0.00000
     13       9.7900     -0.00000
     14      10.6646     -0.00000
     15      11.4884     -0.00000
     16      11.6357     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8174      2.00000
      2      -2.3126      2.00000
      3      -1.6524      2.00000
      4       0.9838      2.00000
      5       1.9649      2.00000
      6       4.1350      2.00000
      7       4.4119      2.00000
      8       4.6494      2.00000
      9       6.0879      2.00000
     10       6.7555      2.05409
     11       8.1786     -0.00000
     12       8.3915     -0.00000
     13      10.2497     -0.00000
     14      10.7675     -0.00000
     15      10.9703     -0.00000
     16      11.0510     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2718      2.00000
      2      -2.6312      2.00000
      3      -1.7566      2.00000
      4      -0.0596      2.00000
      5       2.4696      2.00000
      6       3.8989      2.00000
      7       4.7977      2.00000
      8       5.1680      2.00000
      9       6.8005      2.06977
     10       6.8702      2.03542
     11       7.1663      0.21724
     12       7.6311     -0.00039
     13       8.9395     -0.00000
     14       9.6472     -0.00000
     15      11.4477     -0.00000
     16      11.9757     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5308      2.00000
      2      -3.5308      2.00000
      3      -0.9958      2.00000
      4      -0.9958      2.00000
      5       3.1355      2.00000
      6       3.1355      2.00000
      7       5.7085      2.00000
      8       5.7085      2.00000
      9       6.0932      2.00000
     10       6.0932      2.00000
     11       7.7620     -0.00001
     12       7.7620     -0.00001
     13       8.5936     -0.00000
     14       8.5936     -0.00000
     15      11.9863     -0.00000
     16      11.9863     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1503      2.00000
      2      -2.6505      2.00000
      3      -0.7782      2.00000
      4       1.6316      2.00000
      5       1.9847      2.00000
      6       3.6893      2.00000
      7       3.8842      2.00000
      8       5.2189      2.00000
      9       5.6840      2.00000
     10       5.9112      2.00000
     11       9.5175     -0.00000
     12       9.5849     -0.00000
     13       9.8145     -0.00000
     14      10.6632     -0.00000
     15      11.4387     -0.00000
     16      11.5239     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0399      2.00000
      2      -2.5383      2.00000
      3      -1.0362      2.00000
      4       1.6345      2.00000
      5       1.7900      2.00000
      6       3.1687      2.00000
      7       4.7338      2.00000
      8       5.0285      2.00000
      9       5.1624      2.00000
     10       6.8540      2.05439
     11       8.0687     -0.00000
     12      10.1626     -0.00000
     13      10.2768     -0.00000
     14      10.5044     -0.00000
     15      10.7645     -0.00000
     16      10.9816     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7114      2.00000
      2      -2.2040      2.00000
      3      -1.7240      2.00000
      4       0.9143      2.00000
      5       2.0611      2.00000
      6       3.0682      2.00000
      7       4.5715      2.00000
      8       5.1161      2.00000
      9       5.7501      2.00000
     10       6.5933      2.00489
     11       7.9646     -0.00000
     12       8.8375     -0.00000
     13       9.9955     -0.00000
     14      10.6903     -0.00000
     15      11.0509     -0.00000
     16      11.3448     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1754      2.00000
      2      -2.6011      2.00000
      3      -1.6559      2.00000
      4      -0.0209      2.00000
      5       2.5510      2.00000
      6       3.4594      2.00000
      7       3.9029      2.00000
      8       5.2864      2.00000
      9       5.5947      2.00000
     10       6.7543      2.05354
     11       7.5195     -0.00527
     12       8.9062     -0.00000
     13       9.0377     -0.00000
     14      10.8266     -0.00000
     15      11.1857     -0.00000
     16      11.4382     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4550      2.00000
      2      -3.4550      2.00000
      3      -0.9133      2.00000
      4      -0.9133      2.00000
      5       3.1889      2.00000
      6       3.1889      2.00000
      7       4.2266      2.00000
      8       4.2266      2.00000
      9       6.4224      2.00007
     10       6.4224      2.00007
     11       7.7933     -0.00000
     12       7.7933     -0.00000
     13      10.0887     -0.00000
     14      10.0887     -0.00000
     15      11.3318     -0.00000
     16      11.3318     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8184      2.00000
      2      -2.3140      2.00000
      3      -1.6531      2.00000
      4       0.9825      2.00000
      5       1.9647      2.00000
      6       4.1001      2.00000
      7       4.4560      2.00000
      8       4.6530      2.00000
      9       6.1087      2.00000
     10       6.7355      2.04490
     11       8.1712     -0.00000
     12       8.4056     -0.00000
     13      10.2471     -0.00000
     14      10.7687     -0.00000
     15      10.9632     -0.00000
     16      11.0588     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7122      2.00000
      2      -2.2051      2.00000
      3      -1.7244      2.00000
      4       0.9135      2.00000
      5       2.0610      2.00000
      6       3.0669      2.00000
      7       4.5745      2.00000
      8       5.1244      2.00000
      9       5.7523      2.00000
     10       6.5931      2.00487
     11       7.9644     -0.00000
     12       8.8397     -0.00000
     13       9.9946     -0.00000
     14      10.6610     -0.00000
     15      11.0447     -0.00000
     16      11.3505     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3988      2.00000
      2      -2.0087      2.00000
      3      -1.8828      2.00000
      4       0.6198      2.00000
      5       2.3422      2.00000
      6       2.3860      2.00000
      7       4.3013      2.00000
      8       4.4420      2.00000
      9       5.0770      2.00000
     10       7.2227      0.00880
     11       7.3279     -0.06696
     12       9.4638     -0.00000
     13      10.0184     -0.00000
     14      11.0828     -0.00000
     15      11.2185     -0.00000
     16      12.2625     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8971      2.00000
      2      -2.5638      2.00000
      3      -1.3641      2.00000
      4       0.0350      2.00000
      5       2.3399      2.00000
      6       2.7823      2.00000
      7       3.8115      2.00000
      8       3.8800      2.00000
      9       4.4363      2.00000
     10       6.0343      2.00000
     11       8.5491     -0.00000
     12       9.8826     -0.00000
     13      10.7291     -0.00000
     14      10.7652     -0.00000
     15      10.9564     -0.00000
     16      12.0551     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2522      2.00000
      2      -3.2522      2.00000
      3      -0.6908      2.00000
      4      -0.6908      2.00000
      5       2.8653      2.00000
      6       2.8653      2.00000
      7       3.3269      2.00000
      8       3.3269      2.00000
      9       5.0350      2.00000
     10       5.0350      2.00000
     11       9.7210     -0.00000
     12       9.7210     -0.00000
     13      10.2328     -0.00000
     14      10.2328     -0.00000
     15      11.9645     -0.00000
     16      11.9645     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2746      2.00000
      2      -2.6304      2.00000
      3      -1.7602      2.00000
      4      -0.0598      2.00000
      5       2.4689      2.00000
      6       3.9020      2.00000
      7       4.7744      2.00000
      8       5.2088      2.00000
      9       6.8011      2.06986
     10       6.8566      2.05190
     11       7.1915      0.10495
     12       7.6358     -0.00034
     13       8.9283     -0.00000
     14       9.6609     -0.00000
     15      11.4135     -0.00000
     16      11.6404     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1779      2.00000
      2      -2.6001      2.00000
      3      -1.6592      2.00000
      4      -0.0208      2.00000
      5       2.5504      2.00000
      6       3.4594      2.00000
      7       3.9059      2.00000
      8       5.2911      2.00000
      9       5.6040      2.00000
     10       6.7529      2.05291
     11       7.5294     -0.00430
     12       8.9057     -0.00000
     13       9.0405     -0.00000
     14      10.7865     -0.00000
     15      11.1905     -0.00000
     16      11.4048     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8988      2.00000
      2      -2.5629      2.00000
      3      -1.3663      2.00000
      4       0.0355      2.00000
      5       2.3398      2.00000
      6       2.7818      2.00000
      7       3.8144      2.00000
      8       3.8815      2.00000
      9       4.4372      2.00000
     10       6.0377      2.00000
     11       8.5510     -0.00000
     12       9.8739     -0.00000
     13      10.7277     -0.00000
     14      10.7683     -0.00000
     15      10.9478     -0.00000
     16      12.0690     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4778      2.00000
      2      -2.6671      2.00000
      3      -0.9207      2.00000
      4      -0.0621      2.00000
      5       1.7956      2.00000
      6       2.6549      2.00000
      7       3.1192      2.00000
      8       3.7330      2.00000
      9       3.8773      2.00000
     10       4.8314      2.00000
     11       9.3941     -0.00000
     12      10.0204     -0.00000
     13      10.1945     -0.00000
     14      11.8425     -0.00000
     15      12.2659     -0.00000
     16      12.4203     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0107      2.00000
      2      -3.0107      2.00000
      3      -0.4232      2.00000
      4      -0.4232      2.00000
      5       1.9278      2.00000
      6       1.9278      2.00000
      7       3.4768      2.00000
      8       3.4768      2.00000
      9       4.0384      2.00000
     10       4.0384      2.00000
     11       9.4621     -0.00000
     12       9.4621     -0.00000
     13      11.4406     -0.00000
     14      11.4406     -0.00000
     15      12.5860      0.00000
     16      12.5860      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5970      2.00000
      2      -3.4665      2.00000
      3      -1.0670      2.00000
      4      -0.9286      2.00000
      5       3.0892      2.00000
      6       3.1840      2.00000
      7       5.6208      2.00000
      8       5.7846      2.00000
      9       6.0918      2.00000
     10       6.1429      2.00000
     11       7.6697     -0.00014
     12       7.8440     -0.00000
     13       8.5831     -0.00000
     14       8.6210     -0.00000
     15      11.7618     -0.00000
     16      11.8558     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5186      2.00000
      2      -3.3931      2.00000
      3      -0.9820      2.00000
      4      -0.8481      2.00000
      5       3.1452      2.00000
      6       3.2348      2.00000
      7       4.1722      2.00000
      8       4.2865      2.00000
      9       6.3696      2.00001
     10       6.4955      2.00051
     11       7.7473     -0.00001
     12       7.8375     -0.00000
     13      10.0589     -0.00000
     14      10.1356     -0.00000
     15      11.2237     -0.00000
     16      11.3156     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3066      2.00000
      2      -3.1988      2.00000
      3      -0.7504      2.00000
      4      -0.6334      2.00000
      5       2.8174      2.00000
      6       2.9164      2.00000
      7       3.2914      2.00000
      8       3.3639      2.00000
      9       4.9825      2.00000
     10       5.0933      2.00000
     11       9.6885     -0.00000
     12       9.7599     -0.00000
     13      10.1854     -0.00000
     14      10.2566     -0.00000
     15      11.9492     -0.00000
     16      12.0006     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0447      2.00000
      2      -2.9769      2.00000
      3      -0.4616      2.00000
      4      -0.3855      2.00000
      5       1.8966      2.00000
      6       1.9599      2.00000
      7       3.4581      2.00000
      8       3.4966      2.00000
      9       4.0002      2.00000
     10       4.0774      2.00000
     11       9.4388     -0.00000
     12       9.4814     -0.00000
     13      11.4223     -0.00000
     14      11.4600     -0.00000
     15      12.5688      0.00000
     16      12.6077      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8942      2.00000
      2      -2.8942      2.00000
      3      -0.2944      2.00000
      4      -0.2944      2.00000
      5       1.5857      2.00000
      6       1.5857      2.00000
      7       3.5264      2.00000
      8       3.5264      2.00000
      9       3.6743      2.00000
     10       3.6743      2.00000
     11       9.1828     -0.00000
     12       9.1828     -0.00000
     13      12.2406     -0.00000
     14      12.2406     -0.00000
     15      12.6398      0.00000
     16      12.6398      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1139      2.00000
      2      -3.1987      2.00000
      3      -0.2340      2.00000
      4       1.8645      2.00000
      5       2.3267      2.00000
      6       3.6901      2.00000
      7       3.7176      2.00000
      8       5.2054      2.00000
      9       5.2650      2.00000
     10       6.4318      2.00009
     11       8.9208     -0.00000
     12       9.4177     -0.00000
     13      10.4159     -0.00000
     14      10.4282     -0.00000
     15      11.3174     -0.00000
     16      11.8756     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0022      2.00000
      2      -3.0861      2.00000
      3      -0.6263      2.00000
      4       1.4327      2.00000
      5       2.4263      2.00000
      6       3.8425      2.00000
      7       3.9573      2.00000
      8       5.3521      2.00000
      9       5.5401      2.00000
     10       6.2832      2.00000
     11       9.0109     -0.00000
     12       9.6383     -0.00000
     13       9.7877     -0.00000
     14       9.9037     -0.00000
     15      11.2373     -0.00000
     16      11.4566     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6694      2.00000
      2      -2.7505      2.00000
      3      -1.5027      2.00000
      4       0.4952      2.00000
      5       2.7393      2.00000
      6       4.2350      2.00000
      7       4.5529      2.00000
      8       5.4232      2.00000
      9       5.8142      2.00000
     10       6.5045      2.00064
     11       8.3175     -0.00000
     12       8.5055     -0.00000
     13       9.3705     -0.00000
     14       9.9775     -0.00000
     15      10.3916     -0.00000
     16      11.1202     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1236      2.00000
      2      -2.4823      2.00000
      3      -2.1984      2.00000
      4      -0.5235      2.00000
      5       3.2475      2.00000
      6       4.6150      2.00000
      7       5.0029      2.00000
      8       5.3080      2.00000
      9       6.5180      2.00090
     10       7.0051      1.43226
     11       7.2543     -0.04596
     12       7.3129     -0.07024
     13       8.6234     -0.00000
     14       9.2398     -0.00000
     15       9.9076     -0.00000
     16      11.2718     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3824      2.00000
      2      -3.3824      2.00000
      3      -1.4453      2.00000
      4      -1.4453      2.00000
      5       3.9131      2.00000
      6       3.9131      2.00000
      7       5.8529      2.00000
      8       5.8529      2.00000
      9       6.2317      2.00000
     10       6.2317      2.00000
     11       7.4627     -0.01487
     12       7.4627     -0.01487
     13       8.1901     -0.00000
     14       8.1901     -0.00000
     15      10.5592     -0.00000
     16      10.5592     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9997      2.00000
      2      -3.0931      2.00000
      3      -0.6355      2.00000
      4       1.4564      2.00000
      5       2.4394      2.00000
      6       3.8310      2.00000
      7       3.9799      2.00000
      8       5.4011      2.00000
      9       5.4413      2.00000
     10       6.2850      2.00000
     11       8.9952     -0.00000
     12       9.6429     -0.00000
     13       9.7255     -0.00000
     14       9.9384     -0.00000
     15      11.2843     -0.00000
     16      11.4245     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8892      2.00000
      2      -2.9815      2.00000
      3      -0.8914      2.00000
      4       1.1715      2.00000
      5       2.5422      2.00000
      6       3.2698      2.00000
      7       4.8352      2.00000
      8       4.8868      2.00000
      9       5.8176      2.00000
     10       6.6658      2.01804
     11       8.1847     -0.00000
     12       9.1139     -0.00000
     13       9.9960     -0.00000
     14      10.2815     -0.00000
     15      10.6474     -0.00000
     16      11.3861     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5609      2.00000
      2      -2.6492      2.00000
      3      -1.5760      2.00000
      4       0.4307      2.00000
      5       2.8479      2.00000
      6       3.1725      2.00000
      7       4.8210      2.00000
      8       5.3988      2.00000
      9       5.9142      2.00000
     10       6.7156      2.03595
     11       7.6372     -0.00033
     12       8.5195     -0.00000
     13       9.4375     -0.00000
     14      10.1764     -0.00000
     15      11.0797     -0.00000
     16      11.4952     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0249      2.00000
      2      -2.4515      2.00000
      3      -2.1051      2.00000
      4      -0.4894      2.00000
      5       3.3380      2.00000
      6       3.5644      2.00000
      7       4.6994      2.00000
      8       5.3358      2.00000
      9       5.4126      2.00000
     10       6.9110      1.94369
     11       7.2183      0.01972
     12       8.6434     -0.00000
     13       9.0488     -0.00000
     14       9.9624     -0.00000
     15      10.7416     -0.00000
     16      11.0659     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3048      2.00000
      2      -3.3048      2.00000
      3      -1.3698      2.00000
      4      -1.3698      2.00000
      5       3.9508      2.00000
      6       3.9508      2.00000
      7       4.3799      2.00000
      8       4.3799      2.00000
      9       6.1339      2.00000
     10       6.1339      2.00000
     11       7.9501     -0.00000
     12       7.9501     -0.00000
     13       9.6646     -0.00000
     14       9.6646     -0.00000
     15      10.5732     -0.00000
     16      10.5732     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6650      2.00000
      2      -2.7648      2.00000
      3      -1.5151      2.00000
      4       0.5250      2.00000
      5       2.7642      2.00000
      6       4.2450      2.00000
      7       4.5612      2.00000
      8       5.3645      2.00000
      9       5.8167      2.00000
     10       6.4909      2.00045
     11       8.2959     -0.00000
     12       8.5117     -0.00000
     13       9.3186     -0.00000
     14       9.9788     -0.00000
     15      10.4564     -0.00000
     16      11.1764     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5589      2.00000
      2      -2.6568      2.00000
      3      -1.5845      2.00000
      4       0.4515      2.00000
      5       2.8606      2.00000
      6       3.1878      2.00000
      7       4.7737      2.00000
      8       5.3846      2.00000
      9       5.9195      2.00000
     10       6.7179      2.03694
     11       7.6489     -0.00024
     12       8.5160     -0.00000
     13       9.4169     -0.00000
     14      10.1346     -0.00000
     15      11.1088     -0.00000
     16      11.5005     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2457      2.00000
      2      -2.3372      2.00000
      3      -1.8640      2.00000
      4       0.1503      2.00000
      5       2.4922      2.00000
      6       3.1413      2.00000
      7       4.1205      2.00000
      8       5.1451      2.00000
      9       5.2093      2.00000
     10       7.0126      1.37506
     11       7.3772     -0.04662
     12       9.1147     -0.00000
     13       9.6941     -0.00000
     14      10.5127     -0.00000
     15      11.2310     -0.00000
     16      12.0856     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7444      2.00000
      2      -2.4146      2.00000
      3      -1.8234      2.00000
      4      -0.4379      2.00000
      5       2.4479      2.00000
      6       3.5541      2.00000
      7       3.9688      2.00000
      8       4.1288      2.00000
      9       4.7268      2.00000
     10       5.7337      2.00000
     11       8.6970     -0.00000
     12      10.0900     -0.00000
     13      10.3199     -0.00000
     14      10.4521     -0.00000
     15      10.9165     -0.00000
     16      11.6172     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1006      2.00000
      2      -3.1006      2.00000
      3      -1.1576      2.00000
      4      -1.1576      2.00000
      5       2.9732      2.00000
      6       2.9732      2.00000
      7       4.1344      2.00000
      8       4.1344      2.00000
      9       4.7610      2.00000
     10       4.7610      2.00000
     11       9.8430     -0.00000
     12       9.8430     -0.00000
     13      10.4728     -0.00000
     14      10.4728     -0.00000
     15      11.1925     -0.00000
     16      11.1925     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1186      2.00000
      2      -2.4930      2.00000
      3      -2.2210      2.00000
      4      -0.4937      2.00000
      5       3.2827      2.00000
      6       4.6062      2.00000
      7       4.9227      2.00000
      8       5.3819      2.00000
      9       6.5006      2.00058
     10       6.9804      1.60681
     11       7.2404     -0.02641
     12       7.3172     -0.06954
     13       8.6560     -0.00000
     14       9.2277     -0.00000
     15       9.8791     -0.00000
     16      11.3348     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0221      2.00000
      2      -2.4618      2.00000
      3      -2.1213      2.00000
      4      -0.4597      2.00000
      5       3.3621      2.00000
      6       3.5901      2.00000
      7       4.6268      2.00000
      8       5.3166      2.00000
      9       5.4234      2.00000
     10       6.9037      1.96545
     11       7.2146      0.02931
     12       8.6581     -0.00000
     13       9.0200     -0.00000
     14       9.8897     -0.00000
     15      10.8471     -0.00000
     16      11.1390     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7434      2.00000
      2      -2.4214      2.00000
      3      -1.8322      2.00000
      4      -0.4167      2.00000
      5       2.4624      2.00000
      6       3.5658      2.00000
      7       3.9743      2.00000
      8       4.0762      2.00000
      9       4.7204      2.00000
     10       5.7311      2.00000
     11       8.6921     -0.00000
     12      10.0702     -0.00000
     13      10.2813     -0.00000
     14      10.5575     -0.00000
     15      10.8759     -0.00000
     16      11.6845     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3234      2.00000
      2      -2.5203      2.00000
      3      -1.3924      2.00000
      4      -0.5287      2.00000
      5       1.9054      2.00000
      6       2.7654      2.00000
      7       3.5457      2.00000
      8       3.9386      2.00000
      9       4.5347      2.00000
     10       4.6058      2.00000
     11       9.9027     -0.00000
     12      10.2051     -0.00000
     13      10.3228     -0.00000
     14      11.0338     -0.00000
     15      11.5000     -0.00000
     16      11.9889     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8590      2.00000
      2      -2.8590      2.00000
      3      -0.8981      2.00000
      4      -0.8981      2.00000
      5       2.0387      2.00000
      6       2.0387      2.00000
      7       3.7215      2.00000
      8       3.7215      2.00000
      9       4.3358      2.00000
     10       4.3358      2.00000
     11       9.9345     -0.00000
     12       9.9345     -0.00000
     13      11.0883     -0.00000
     14      11.0883     -0.00000
     15      11.6657     -0.00000
     16      11.6657     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4495      2.00000
      2      -3.3172      2.00000
      3      -1.5190      2.00000
      4      -1.3746      2.00000
      5       3.8467      2.00000
      6       3.9822      2.00000
      7       5.7600      2.00000
      8       5.9258      2.00000
      9       6.2351      2.00000
     10       6.2897      2.00000
     11       7.3744     -0.04789
     12       7.5517     -0.00267
     13       8.1406     -0.00000
     14       8.2142     -0.00000
     15      10.4661     -0.00000
     16      10.6610     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3710      2.00000
      2      -3.2437      2.00000
      3      -1.4363      2.00000
      4      -1.2969      2.00000
      5       3.8845      2.00000
      6       4.0083      2.00000
      7       4.3394      2.00000
      8       4.4519      2.00000
      9       6.0412      2.00000
     10       6.1701      2.00000
     11       7.8826     -0.00000
     12       7.9748     -0.00000
     13       9.6494     -0.00000
     14       9.7459     -0.00000
     15      10.5231     -0.00000
     16      10.6992     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1585      2.00000
      2      -3.0493      2.00000
      3      -1.2115      2.00000
      4      -1.0903      2.00000
      5       2.9391      2.00000
      6       3.0394      2.00000
      7       4.0511      2.00000
      8       4.1675      2.00000
      9       4.6965      2.00000
     10       4.7980      2.00000
     11       9.7953     -0.00000
     12       9.8609     -0.00000
     13      10.4068     -0.00000
     14      10.5281     -0.00000
     15      11.2436     -0.00000
     16      11.3673     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8960      2.00000
      2      -2.8272      2.00000
      3      -0.9307      2.00000
      4      -0.8529      2.00000
      5       2.0154      2.00000
      6       2.0796      2.00000
      7       3.6565      2.00000
      8       3.7300      2.00000
      9       4.3152      2.00000
     10       4.3614      2.00000
     11       9.9282     -0.00000
     12       9.9897     -0.00000
     13      11.0840     -0.00000
     14      11.1488     -0.00000
     15      11.6201     -0.00000
     16      11.6725     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7448      2.00000
      2      -2.7448      2.00000
      3      -0.7660      2.00000
      4      -0.7660      2.00000
      5       1.6982      2.00000
      6       1.6982      2.00000
      7       3.3353      2.00000
      8       3.3353      2.00000
      9       4.3966      2.00000
     10       4.3966      2.00000
     11       9.7138     -0.00000
     12       9.7138     -0.00000
     13      11.1985     -0.00000
     14      11.1985     -0.00000
     15      12.3835     -0.00000
     16      12.3835     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2      -2.4703      2.00000
      3      -2.1819      2.00000
      4      -0.5524      2.00000
      5       3.2100      2.00000
      6       4.7038      2.00000
      7       4.9055      2.00000
      8       5.3753      2.00000
      9       6.5330      2.00129
     10       7.0090      1.40268
     11       7.2814     -0.06671
     12       7.3419     -0.06218
     13       8.6003     -0.00000
     14       9.1672     -0.00000
     15      10.0011     -0.00000
     16      11.1685     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0374      2.00000
      2      -2.4406      2.00000
      3      -2.0831      2.00000
      4      -0.5147      2.00000
      5       3.2915      2.00000
      6       3.5747      2.00000
      7       4.7413      2.00000
      8       5.3269      2.00000
      9       5.4501      2.00000
     10       6.8833      2.01341
     11       7.1537      0.28519
     12       8.7083     -0.00000
     13       9.0408     -0.00000
     14      10.0245     -0.00000
     15      10.7836     -0.00000
     16      11.0293     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7575      2.00000
      2      -2.4057      2.00000
      3      -1.7970      2.00000
      4      -0.4576      2.00000
      5       2.4549      2.00000
      6       3.5068      2.00000
      7       3.9910      2.00000
      8       4.1151      2.00000
      9       4.7654      2.00000
     10       5.6781      2.00000
     11       8.6672     -0.00000
     12      10.1581     -0.00000
     13      10.3019     -0.00000
     14      10.5835     -0.00000
     15      10.9116     -0.00000
     16      11.5612     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3346      2.00000
      2      -2.5148      2.00000
      3      -1.3641      2.00000
      4      -0.5427      2.00000
      5       1.9099      2.00000
      6       2.7891      2.00000
      7       3.5356      2.00000
      8       3.8653      2.00000
      9       4.5201      2.00000
     10       4.6221      2.00000
     11       9.9212     -0.00000
     12      10.2767     -0.00000
     13      10.3093     -0.00000
     14      11.1293     -0.00000
     15      11.4487     -0.00000
     16      11.9810     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8640      2.00000
      2      -2.8640      2.00000
      3      -0.8851      2.00000
      4      -0.8851      2.00000
      5       2.0554      2.00000
      6       2.0554      2.00000
      7       3.6650      2.00000
      8       3.6650      2.00000
      9       4.3394      2.00000
     10       4.3394      2.00000
     11       9.9921     -0.00000
     12       9.9921     -0.00000
     13      11.1397     -0.00000
     14      11.1397     -0.00000
     15      11.6186     -0.00000
     16      11.6186     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6757      2.00000
      2      -2.7385      2.00000
      3      -1.4917      2.00000
      4       0.4635      2.00000
      5       2.7138      2.00000
      6       4.2335      2.00000
      7       4.5437      2.00000
      8       5.4949      2.00000
      9       5.8383      2.00000
     10       6.4957      2.00051
     11       8.3281     -0.00000
     12       8.5295     -0.00000
     13       9.4249     -0.00000
     14       9.9143     -0.00000
     15      10.3786     -0.00000
     16      11.1339     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5694      2.00000
      2      -2.6308      2.00000
      3      -1.5645      2.00000
      4       0.3990      2.00000
      5       2.8113      2.00000
      6       3.1824      2.00000
      7       4.8085      2.00000
      8       5.4406      2.00000
      9       5.9068      2.00000
     10       6.7495      2.05136
     11       7.6900     -0.00007
     12       8.4431     -0.00000
     13       9.4958     -0.00000
     14      10.1721     -0.00000
     15      11.0933     -0.00000
     16      11.4522     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2556      2.00000
      2      -2.3127      2.00000
      3      -1.8536      2.00000
      4       0.1235      2.00000
      5       2.5002      2.00000
      6       3.0949      2.00000
      7       4.1023      2.00000
      8       5.1983      2.00000
      9       5.2374      2.00000
     10       6.9404      1.83007
     11       7.3459     -0.06056
     12       9.1830     -0.00000
     13       9.7782     -0.00000
     14      10.5453     -0.00000
     15      11.2221     -0.00000
     16      12.0114     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7530      2.00000
      2      -2.4144      2.00000
      3      -1.8019      2.00000
      4      -0.4381      2.00000
      5       2.4690      2.00000
      6       3.5195      2.00000
      7       3.9922      2.00000
      8       4.0617      2.00000
      9       4.7563      2.00000
     10       5.6697      2.00000
     11       8.6587     -0.00000
     12      10.1666     -0.00000
     13      10.3911     -0.00000
     14      10.5425     -0.00000
     15      10.8670     -0.00000
     16      11.6174     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1064      2.00000
      2      -3.1064      2.00000
      3      -1.1428      2.00000
      4      -1.1428      2.00000
      5       3.0019      2.00000
      6       3.0019      2.00000
      7       4.0832      2.00000
      8       4.0832      2.00000
      9       4.7294      2.00000
     10       4.7294      2.00000
     11       9.8123     -0.00000
     12       9.8123     -0.00000
     13      10.5295     -0.00000
     14      10.5295     -0.00000
     15      11.2736     -0.00000
     16      11.2736     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0051      2.00000
      2      -3.0798      2.00000
      3      -0.6184      2.00000
      4       1.4087      2.00000
      5       2.4130      2.00000
      6       3.8252      2.00000
      7       3.9660      2.00000
      8       5.4118      2.00000
      9       5.5335      2.00000
     10       6.2843      2.00000
     11       9.0265     -0.00000
     12       9.6730     -0.00000
     13       9.7520     -0.00000
     14       9.9377     -0.00000
     15      11.2245     -0.00000
     16      11.4073     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8946      2.00000
      2      -2.9683      2.00000
      3      -0.8792      2.00000
      4       1.1388      2.00000
      5       2.5167      2.00000
      6       3.2777      2.00000
      7       4.8010      2.00000
      8       4.8802      2.00000
      9       5.9007      2.00000
     10       6.6801      2.02240
     11       8.2154     -0.00000
     12       9.1661     -0.00000
     13       9.9146     -0.00000
     14      10.2613     -0.00000
     15      10.6425     -0.00000
     16      11.4044     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5660      2.00000
      2      -2.6366      2.00000
      3      -1.5722      2.00000
      4       0.4211      2.00000
      5       2.8244      2.00000
      6       3.1957      2.00000
      7       4.7464      2.00000
      8       5.4505      2.00000
      9       5.8833      2.00000
     10       6.7519      2.05243
     11       7.7018     -0.00005
     12       8.4353     -0.00000
     13       9.4884     -0.00000
     14      10.1280     -0.00000
     15      11.1393     -0.00000
     16      11.5008     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0295      2.00000
      2      -2.4527      2.00000
      3      -2.0937      2.00000
      4      -0.4862      2.00000
      5       3.3175      2.00000
      6       3.5960      2.00000
      7       4.6648      2.00000
      8       5.3036      2.00000
      9       5.4492      2.00000
     10       6.8707      2.03475
     11       7.1345      0.40379
     12       8.7337     -0.00000
     13       9.0115     -0.00000
     14       9.9914     -0.00000
     15      10.8392     -0.00000
     16      11.1254     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -3.3083      2.00000
      3      -1.3610      2.00000
      4      -1.3610      2.00000
      5       3.9381      2.00000
      6       3.9381      2.00000
      7       4.4089      2.00000
      8       4.4089      2.00000
      9       6.0621      2.00000
     10       6.0621      2.00000
     11       7.9057     -0.00000
     12       7.9057     -0.00000
     13       9.7672     -0.00000
     14       9.7672     -0.00000
     15      10.6024     -0.00000
     16      10.6024     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6788      2.00000
      2      -3.9931      2.00000
      3       0.2202      2.00000
      4       0.9576      2.00000
      5       4.0671      2.00000
      6       4.0865      2.00000
      7       4.1176      2.00000
      8       4.6309      2.00000
      9       4.6702      2.00000
     10       6.4186      2.00006
     11       8.4063     -0.00000
     12       9.7935     -0.00000
     13      10.4602     -0.00000
     14      10.7181     -0.00000
     15      10.8133     -0.00000
     16      10.8221     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5670      2.00000
      2      -3.8811      2.00000
      3      -0.1768      2.00000
      4       0.5481      2.00000
      5       4.1990      2.00000
      6       4.2259      2.00000
      7       4.3572      2.00000
      8       4.7780      2.00000
      9       4.9621      2.00000
     10       6.5233      2.00102
     11       8.1621     -0.00000
     12      10.0247     -0.00000
     13      10.1916     -0.00000
     14      10.2195     -0.00000
     15      10.5392     -0.00000
     16      10.6292     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2340      2.00000
      2      -3.5473      2.00000
      3      -1.0595      2.00000
      4      -0.3517      2.00000
      5       4.5340      2.00000
      6       4.6119      2.00000
      7       4.9356      2.00000
      8       5.2331      2.00000
      9       5.5718      2.00000
     10       6.8243      2.06990
     11       7.5479     -0.00291
     12       8.7169     -0.00000
     13       9.0028     -0.00000
     14       9.3318     -0.00000
     15       9.6650     -0.00000
     16       9.7726     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6875      2.00000
      2      -2.9992      2.00000
      3      -2.0430      2.00000
      4      -1.3457      2.00000
      5       5.0347      2.00000
      6       5.2649      2.00000
      7       5.6581      2.00000
      8       5.9523      2.00000
      9       6.1461      2.00000
     10       6.9588      1.73705
     11       7.1765      0.16775
     12       7.4120     -0.03129
     13       7.9308     -0.00000
     14       8.0527     -0.00000
     15       8.4881     -0.00000
     16       8.9635     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9452      2.00000
      2      -2.9452      2.00000
      3      -2.2537      2.00000
      4      -2.2537      2.00000
      5       5.6222      2.00000
      6       5.6222      2.00000
      7       6.3056      2.00000
      8       6.3056      2.00000
      9       6.5413      2.00157
     10       6.5413      2.00157
     11       6.8960      1.98560
     12       6.8960      1.98560
     13       7.4706     -0.01303
     14       7.4706     -0.01303
     15       8.1920     -0.00000
     16       8.1920     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5620      2.00000
      2      -3.8884      2.00000
      3      -0.1941      2.00000
      4       0.5708      2.00000
      5       4.2303      2.00000
      6       4.2401      2.00000
      7       4.3559      2.00000
      8       4.8031      2.00000
      9       4.9026      2.00000
     10       6.5016      2.00060
     11       8.1289     -0.00000
     12      10.0313     -0.00000
     13      10.1170     -0.00000
     14      10.3261     -0.00000
     15      10.5086     -0.00000
     16      10.6874     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4515      2.00000
      2      -3.7774      2.00000
      3      -0.4494      2.00000
      4       0.2985      2.00000
      5       3.6439      2.00000
      6       4.2474      2.00000
      7       4.3453      2.00000
      8       5.2711      2.00000
      9       5.7844      2.00000
     10       6.6016      2.00577
     11       7.9742     -0.00000
     12       8.6060     -0.00000
     13       9.3199     -0.00000
     14      10.2907     -0.00000
     15      10.6894     -0.00000
     16      11.0438     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1229      2.00000
      2      -3.4473      2.00000
      3      -1.1343      2.00000
      4      -0.4170      2.00000
      5       3.5485      2.00000
      6       4.1971      2.00000
      7       4.6487      2.00000
      8       6.2862      2.00000
      9       6.6511      2.01423
     10       6.8187      2.07068
     11       7.2197      0.01614
     12       7.6178     -0.00055
     13       7.8836     -0.00000
     14       9.7368     -0.00000
     15      10.5918     -0.00000
     16      11.1056     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5864      2.00000
      2      -2.9078      2.00000
      3      -2.0110      2.00000
      4      -1.3149      2.00000
      5       3.9485      2.00000
      6       4.6240      2.00000
      7       5.1033      2.00000
      8       5.8172      2.00000
      9       6.5011      2.00059
     10       6.5755      2.00338
     11       7.2968     -0.07059
     12       7.4903     -0.00920
     13       8.0026     -0.00000
     14       9.0062     -0.00000
     15       9.5390     -0.00000
     16      10.0538     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8655      2.00000
      2      -2.8655      2.00000
      3      -2.1809      2.00000
      4      -2.1809      2.00000
      5       4.7057      2.00000
      6       4.7057      2.00000
      7       5.3422      2.00000
      8       5.3422      2.00000
      9       5.9462      2.00000
     10       5.9462      2.00000
     11       7.9739     -0.00000
     12       7.9739     -0.00000
     13       8.5836     -0.00000
     14       8.5836     -0.00000
     15       8.9802     -0.00000
     16       8.9802     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2246      2.00000
      2      -3.5623      2.00000
      3      -1.0829      2.00000
      4      -0.3213      2.00000
      5       4.5720      2.00000
      6       4.6482      2.00000
      7       4.9658      2.00000
      8       5.2121      2.00000
      9       5.5030      2.00000
     10       6.7834      2.06535
     11       7.5033     -0.00722
     12       8.6858     -0.00000
     13       8.9791     -0.00000
     14       9.3566     -0.00000
     15       9.7182     -0.00000
     16       9.8868     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1184      2.00000
      2      -3.4552      2.00000
      3      -1.1504      2.00000
      4      -0.3959      2.00000
      5       3.5784      2.00000
      6       4.1653      2.00000
      7       4.6658      2.00000
      8       6.2642      2.00000
      9       6.6518      2.01440
     10       6.8016      2.06995
     11       7.2187      0.01859
     12       7.6025     -0.00081
     13       7.8757     -0.00000
     14       9.8137     -0.00000
     15      10.5287     -0.00000
     16      11.1882     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8049      2.00000
      2      -3.1390      2.00000
      3      -1.4256      2.00000
      4      -0.6940      2.00000
      5       2.8726      2.00000
      6       3.4903      2.00000
      7       4.9102      2.00000
      8       5.6145      2.00000
      9       6.3278      2.00000
     10       6.9272      1.88646
     11       7.2593     -0.05136
     12       7.7434     -0.00001
     13       8.5237     -0.00000
     14       9.5668     -0.00000
     15      11.6316     -0.00000
     16      12.0130     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3033      2.00000
      2      -2.6316      2.00000
      3      -1.9734      2.00000
      4      -1.2706      2.00000
      5       2.8305      2.00000
      6       3.4845      2.00000
      7       4.3012      2.00000
      8       4.9391      2.00000
      9       5.5519      2.00000
     10       6.5676      2.00285
     11       7.6977     -0.00006
     12       8.6555     -0.00000
     13       9.4314     -0.00000
     14       9.7662     -0.00000
     15      11.3312     -0.00000
     16      11.8043     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6590      2.00000
      2      -2.6590      2.00000
      3      -1.9763      2.00000
      4      -1.9763      2.00000
      5       3.3636      2.00000
      6       3.3636      2.00000
      7       4.0402      2.00000
      8       4.0402      2.00000
      9       6.0277      2.00000
     10       6.0277      2.00000
     11       8.2588     -0.00000
     12       8.2588     -0.00000
     13      10.3728     -0.00000
     14      10.3728     -0.00000
     15      10.8644     -0.00000
     16      10.8644     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6754      2.00000
      2      -3.0226      2.00000
      3      -2.0643      2.00000
      4      -1.3144      2.00000
      5       5.0870      2.00000
      6       5.3303      2.00000
      7       5.6829      2.00000
      8       5.8868      2.00000
      9       6.0598      2.00000
     10       6.9432      1.81703
     11       7.1584      0.25869
     12       7.3719     -0.04905
     13       7.8865     -0.00000
     14       8.0338     -0.00000
     15       8.5745     -0.00000
     16       9.0782     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5787      2.00000
      2      -2.9244      2.00000
      3      -2.0319      2.00000
      4      -1.2840      2.00000
      5       3.9966      2.00000
      6       4.5680      2.00000
      7       5.1361      2.00000
      8       5.8308      2.00000
      9       6.4517      2.00016
     10       6.5457      2.00174
     11       7.2818     -0.06687
     12       7.4464     -0.01927
     13       8.0135     -0.00000
     14       9.1189     -0.00000
     15       9.4674     -0.00000
     16      10.1623     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2998      2.00000
      2      -2.6405      2.00000
      3      -1.9875      2.00000
      4      -1.2488      2.00000
      5       2.8576      2.00000
      6       3.4483      2.00000
      7       4.3089      2.00000
      8       4.9380      2.00000
      9       5.5657      2.00000
     10       6.5237      2.00103
     11       7.6741     -0.00012
     12       8.6745     -0.00000
     13       9.4466     -0.00000
     14       9.8079     -0.00000
     15      11.2715     -0.00000
     16      11.8771     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8796      2.00000
      2      -2.2098      2.00000
      3      -2.0808      2.00000
      4      -1.3642      2.00000
      5       2.2902      2.00000
      6       2.9051      2.00000
      7       3.1590      2.00000
      8       3.8265      2.00000
      9       5.8374      2.00000
     10       6.4456      2.00013
     11       8.0457     -0.00000
     12       8.7510     -0.00000
     13      10.8671     -0.00000
     14      11.3825     -0.00000
     15      11.5937     -0.00000
     16      12.2297     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4160      2.00000
      2      -2.4160      2.00000
      3      -1.7268      2.00000
      4      -1.7268      2.00000
      5       2.4250      2.00000
      6       2.4250      2.00000
      7       3.0722      2.00000
      8       3.0722      2.00000
      9       6.1926      2.00000
     10       6.1926      2.00000
     11       8.4522     -0.00000
     12       8.4522     -0.00000
     13      11.6332     -0.00000
     14      11.6332     -0.00000
     15      12.0500     -0.00000
     16      12.0500     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0148      2.00000
      2      -2.8777      2.00000
      3      -2.3257      2.00000
      4      -2.1836      2.00000
      5       5.5715      2.00000
      6       5.7251      2.00000
      7       6.1595      2.00000
      8       6.3305      2.00000
      9       6.6246      2.00895
     10       6.6657      2.01800
     11       6.7557      2.05418
     12       6.9313      1.86997
     13       7.3977     -0.03731
     14       7.4495     -0.01835
     15       8.1575     -0.00000
     16       8.3301     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9358      2.00000
      2      -2.8038      2.00000
      3      -2.2455      2.00000
      4      -2.1086      2.00000
      5       4.6864      2.00000
      6       4.8071      2.00000
      7       5.2486      2.00000
      8       5.3497      2.00000
      9       5.8751      2.00000
     10       5.9896      2.00000
     11       7.9082     -0.00000
     12       8.0003     -0.00000
     13       8.5036     -0.00000
     14       8.6075     -0.00000
     15       9.0182     -0.00000
     16       9.1236     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -2.6083      2.00000
      3      -2.0282      2.00000
      4      -1.9100      2.00000
      5       3.3400      2.00000
      6       3.4452      2.00000
      7       3.9506      2.00000
      8       4.0594      2.00000
      9       5.9465      2.00000
     10       6.0760      2.00000
     11       8.2031     -0.00000
     12       8.3493     -0.00000
     13      10.2877     -0.00000
     14      10.3782     -0.00000
     15      10.8902     -0.00000
     16      10.9878     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4568      2.00000
      2      -2.3851      2.00000
      3      -1.7578      2.00000
      4      -1.6828      2.00000
      5       2.4076      2.00000
      6       2.4748      2.00000
      7       3.0158      2.00000
      8       3.0863      2.00000
      9       6.1399      2.00000
     10       6.2193      2.00000
     11       8.4236     -0.00000
     12       8.5148     -0.00000
     13      11.6468     -0.00000
     14      11.7220     -0.00000
     15      11.9917     -0.00000
     16      12.0498     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3031      2.00000
      2      -2.3031      2.00000
      3      -1.5998      2.00000
      4      -1.5998      2.00000
      5       2.0861      2.00000
      6       2.0861      2.00000
      7       2.6916      2.00000
      8       2.6916      2.00000
      9       6.2591      2.00000
     10       6.2591      2.00000
     11       8.5528     -0.00000
     12       8.5528     -0.00000
     13      11.4120     -0.00000
     14      11.4120     -0.00000
     15      12.7731      0.00000
     16      12.7731      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7054      2.00000
      2      -2.9818      2.00000
      3      -2.0197      2.00000
      4      -1.3754      2.00000
      5       4.9814      2.00000
      6       5.2983      2.00000
      7       5.6520      2.00000
      8       5.9270      2.00000
      9       6.1587      2.00000
     10       7.0405      1.14951
     11       7.2388     -0.02389
     12       7.4249     -0.02635
     13       7.9664     -0.00000
     14       7.9943     -0.00000
     15       8.4916     -0.00000
     16       8.8968     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6081      2.00000
      2      -2.8845      2.00000
      3      -1.9903      2.00000
      4      -1.3409      2.00000
      5       3.9696      2.00000
      6       4.6071      2.00000
      7       5.0419      2.00000
      8       5.8699      2.00000
      9       6.4709      2.00026
     10       6.5807      2.00377
     11       7.2623     -0.05420
     12       7.5542     -0.00253
     13       8.0697     -0.00000
     14       8.9574     -0.00000
     15       9.5297     -0.00000
     16      10.0868     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3268      2.00000
      2      -2.6037      2.00000
      3      -1.9568      2.00000
      4      -1.2910      2.00000
      5       2.8446      2.00000
      6       3.4674      2.00000
      7       4.3590      2.00000
      8       4.8570      2.00000
      9       5.4868      2.00000
     10       6.6183      2.00796
     11       7.7863     -0.00000
     12       8.6059     -0.00000
     13       9.3403     -0.00000
     14       9.8835     -0.00000
     15      11.3172     -0.00000
     16      11.8406     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9011      2.00000
      2      -2.1804      2.00000
      3      -2.0702      2.00000
      4      -1.3788      2.00000
      5       2.2995      2.00000
      6       2.8928      2.00000
      7       3.2038      2.00000
      8       3.7639      2.00000
      9       5.7705      2.00000
     10       6.4818      2.00036
     11       8.1320     -0.00000
     12       8.7149     -0.00000
     13      10.7884     -0.00000
     14      11.4730     -0.00000
     15      11.6291     -0.00000
     16      12.3590     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4257      2.00000
      2      -2.4257      2.00000
      3      -1.7135      2.00000
      4      -1.7135      2.00000
      5       2.4565      2.00000
      6       2.4565      2.00000
      7       3.0290      2.00000
      8       3.0290      2.00000
      9       6.1671      2.00000
     10       6.1671      2.00000
     11       8.4886     -0.00000
     12       8.4886     -0.00000
     13      11.7311     -0.00000
     14      11.7311     -0.00000
     15      11.9812     -0.00000
     16      11.9812     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2452      2.00000
      2      -3.5343      2.00000
      3      -1.0376      2.00000
      4      -0.3838      2.00000
      5       4.4975      2.00000
      6       4.6268      2.00000
      7       4.9326      2.00000
      8       5.2389      2.00000
      9       5.5636      2.00000
     10       6.8640      2.04367
     11       7.6305     -0.00040
     12       8.7463     -0.00000
     13       9.0563     -0.00000
     14       9.2791     -0.00000
     15       9.6234     -0.00000
     16       9.7174     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1387      2.00000
      2      -3.4277      2.00000
      3      -1.1117      2.00000
      4      -0.4492      2.00000
      5       3.5703      2.00000
      6       4.1776      2.00000
      7       4.5944      2.00000
      8       6.2237      2.00000
      9       6.7343      2.04433
     10       6.8533      2.05500
     11       7.3145     -0.06999
     12       7.6820     -0.00009
     13       7.8055     -0.00000
     14       9.6668     -0.00000
     15      10.5792     -0.00000
     16      11.1273     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8240      2.00000
      2      -3.1130      2.00000
      3      -1.4055      2.00000
      4      -0.7216      2.00000
      5       2.8892      2.00000
      6       3.4685      2.00000
      7       4.8492      2.00000
      8       5.6623      2.00000
      9       6.2562      2.00000
     10       6.9871      1.56153
     11       7.3391     -0.06324
     12       7.6960     -0.00006
     13       8.6009     -0.00000
     14       9.4845     -0.00000
     15      11.6147     -0.00000
     16      12.0828     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3199      2.00000
      2      -2.6090      2.00000
      3      -1.9730      2.00000
      4      -1.2711      2.00000
      5       2.8709      2.00000
      6       3.4297      2.00000
      7       4.3616      2.00000
      8       4.8517      2.00000
      9       5.5027      2.00000
     10       6.5770      2.00349
     11       7.7684     -0.00001
     12       8.6434     -0.00000
     13       9.3538     -0.00000
     14       9.8749     -0.00000
     15      11.2488     -0.00000
     16      11.9031     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6702      2.00000
      2      -2.6702      2.00000
      3      -1.9610      2.00000
      4      -1.9610      2.00000
      5       3.4180      2.00000
      6       3.4180      2.00000
      7       3.9653      2.00000
      8       3.9653      2.00000
      9       5.9973      2.00000
     10       5.9973      2.00000
     11       8.3045     -0.00000
     12       8.3045     -0.00000
     13      10.2780     -0.00000
     14      10.2780     -0.00000
     15      10.9832     -0.00000
     16      10.9832     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5724      2.00000
      2      -3.8742      2.00000
      3      -0.1607      2.00000
      4       0.5240      2.00000
      5       4.2015      2.00000
      6       4.2196      2.00000
      7       4.3319      2.00000
      8       4.8165      2.00000
      9       4.9427      2.00000
     10       6.5444      2.00169
     11       8.2120     -0.00000
     12      10.0881     -0.00000
     13      10.1416     -0.00000
     14      10.3211     -0.00000
     15      10.4009     -0.00000
     16      10.6144     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4618      2.00000
      2      -3.7634      2.00000
      3      -0.4259      2.00000
      4       0.2657      2.00000
      5       3.6610      2.00000
      6       4.2249      2.00000
      7       4.3079      2.00000
      8       5.2265      2.00000
      9       5.8509      2.00000
     10       6.6419      2.01217
     11       8.0371     -0.00000
     12       8.6847     -0.00000
     13       9.2228     -0.00000
     14      10.2120     -0.00000
     15      10.6422     -0.00000
     16      11.0363     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1327      2.00000
      2      -3.4340      2.00000
      3      -1.1269      2.00000
      4      -0.4271      2.00000
      5       3.5941      2.00000
      6       4.1361      2.00000
      7       4.6126      2.00000
      8       6.2225      2.00000
      9       6.7385      2.04628
     10       6.8377      2.06551
     11       7.3148     -0.06995
     12       7.6373     -0.00033
     13       7.7995     -0.00000
     14       9.7033     -0.00000
     15      10.5140     -0.00000
     16      11.2056     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5953      2.00000
      2      -2.8958      2.00000
      3      -2.0133      2.00000
      4      -1.3118      2.00000
      5       4.0104      2.00000
      6       4.5404      2.00000
      7       5.0751      2.00000
      8       5.8744      2.00000
      9       6.4538      2.00016
     10       6.5434      2.00165
     11       7.2318     -0.01082
     12       7.5269     -0.00453
     13       8.0986     -0.00000
     14       9.0055     -0.00000
     15       9.4448     -0.00000
     16      10.1741     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8723      2.00000
      2      -2.8723      2.00000
      3      -2.1717      2.00000
      4      -2.1717      2.00000
      5       4.7753      2.00000
      6       4.7753      2.00000
      7       5.2499      2.00000
      8       5.2499      2.00000
      9       5.9255      2.00000
     10       5.9255      2.00000
     11       7.9832     -0.00000
     12       7.9832     -0.00000
     13       8.5095     -0.00000
     14       8.5095     -0.00000
     15       9.1003     -0.00000
     16       9.1003     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.629 -67.066   0.005  -0.002  -0.000   0.008  -0.003  -0.000
-67.066 115.918  -0.008   0.003   0.000  -0.014   0.005   0.000
  0.005  -0.008   9.161  -0.000  -0.000  14.588  -0.000  -0.000
 -0.002   0.003  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.588
  0.008  -0.014  14.588  -0.000  -0.000  23.240  -0.000  -0.000
 -0.003   0.005  -0.000  14.588  -0.000  -0.000  23.240  -0.000
 -0.000   0.000  -0.000  -0.000  14.588  -0.000  -0.000  23.240
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.022   0.006   0.000   0.005  -0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.007   0.006   0.008  -0.003   0.000  -0.002   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.022   0.008   2.579  -0.004   0.000  -0.648   0.005   0.000   0.000  -0.001   0.004   0.000  -0.002
  0.006  -0.003  -0.004   2.633   0.000   0.005  -0.669   0.000   0.000   0.020  -0.006   0.000  -0.002
  0.000   0.000   0.000   0.000   2.577   0.000   0.000  -0.647   0.010   0.000   0.000  -0.005   0.000
  0.005  -0.002  -0.648   0.005  -0.000   0.193  -0.002   0.000   0.000   0.000  -0.001   0.000   0.000
 -0.001   0.001   0.005  -0.669   0.000  -0.002   0.201   0.000   0.000  -0.005   0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.647   0.000   0.000   0.192  -0.003   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.010   0.000   0.000  -0.003   0.022  -0.000  -0.000  -0.002  -0.000
 -0.000  -0.000  -0.001   0.020   0.000   0.000  -0.005   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.004  -0.006   0.000  -0.001   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.001  -0.002   0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0106: real time    0.0106
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96270    -7.96270    -7.96270
  Ewald    -221.42074  -221.36225  -215.32033     0.00000    -0.44069    -0.00000
  Hartree     6.50424     6.47051     7.71936    -0.00000    -0.03462    -0.00000
  E(xc)     -80.01917   -80.01339   -80.09344     0.00000    -0.01758     0.00000
  Local     -93.41901   -93.34046  -100.93500     0.00000     0.28429     0.00000
  n-local   330.03272   329.96968   330.97773    -0.46734     0.13082    -1.72879
  augment   -68.29803   -68.26933   -68.39394     0.00000    -0.06341     0.00000
  Kinetic   134.33978   134.16302   134.61347     0.65921     0.39886     0.09343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24290    -0.34494     0.60513     0.00000     0.25767     0.00000
  in kB      -3.24962    -4.61474     8.09572     0.00000     3.44716     0.00000
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.76
      direct lattice vectors                 reciprocal lattice vectors
     4.407902370  0.000000000  0.000000000     0.226865279  0.000000000  0.000000000
     0.000000000  4.385611031 -0.472965870     0.000000000  0.225702352 -0.021475703
     0.000000000  0.583472059  6.132093436     0.000000000  0.017408331  0.161420033

  length of vectors
     4.407902370  4.411040787  6.159789733     0.226865279  0.226721763  0.162356019


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.305E-13 0.115E+01 -.980E+00   -.221E-15 -.192E+01 0.122E+01   -.173E-17 0.792E+00 -.241E+00   -.189E-14 0.285E-04 -.940E-04
   -.179E-13 -.292E+00 -.503E+00   0.110E-14 0.172E-01 0.491E+00   -.347E-17 0.370E+00 0.539E-01   0.187E-14 -.914E-06 -.452E-04
   -.306E-13 0.292E+00 0.503E+00   -.887E-15 -.172E-01 -.491E+00   0.347E-17 -.370E+00 -.539E-01   -.203E-14 0.914E-06 0.452E-04
   -.181E-13 -.115E+01 0.980E+00   -.875E-15 0.192E+01 -.122E+01   0.173E-17 -.792E+00 0.241E+00   0.179E-14 -.285E-04 0.940E-04
 -----------------------------------------------------------------------------------------------
   -.970E-13 0.146E-05 0.150E-04   -.884E-15 -.222E-15 0.000E+00   0.000E+00 0.222E-15 0.000E+00   -.256E-15 -.389E-10 -.120E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30593      3.61454      4.27252         0.000000      0.018345     -0.004674
      1.10198      1.39306      4.46996         0.000000      0.095668      0.041840
      3.30593      3.57603      1.18917         0.000000     -0.095668     -0.041840
      1.10198      1.35455      1.38661         0.000000     -0.018345      0.004674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36063830 eV

  energy  without entropy=      -16.36853755  energy(sigma->0) =      -16.36327138
 
 d Force = 0.1593231E-02[ 0.150E-02, 0.169E-02]  d Energy = 0.4003201E-03 0.119E-02
 d Force =-0.2562360E-02[-0.416E-02,-0.967E-03]  d Ewald  = 0.7431887E-03-0.331E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.4818: real time    4.5434


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0090
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.9090: real time    0.9102
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9241: real time    0.9314

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1315873E-02  (-0.9574459E-03)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1838045 magnetization 

 Broyden mixing:
  rms(total) = 0.23498E-02    rms(broyden)= 0.23496E-02
  rms(prec ) = 0.42198E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96259804
  Ewald energy   TEWEN  =      -658.09843189
  -Hartree energ DENC   =       -20.69503943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49810677
  PAW double counting   =      1136.95266019     -921.32685200
  entropy T*S    EENTRO =         0.00800352
  eigenvalues    EBANDS =        38.45562694
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36195393 eV

  energy without entropy =      -16.36995745  energy(sigma->0) =      -16.36462177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0119: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0099: real time    1.0121
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0342: real time    1.0368

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.3041410E-04  (-0.4022719E-04)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1838327 magnetization 

 Broyden mixing:
  rms(total) = 0.13097E-02    rms(broyden)= 0.13097E-02
  rms(prec ) = 0.24548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3533
  1.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96259804
  Ewald energy   TEWEN  =      -658.09843189
  -Hartree energ DENC   =       -20.69501740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49812658
  PAW double counting   =      1136.97217162     -921.34636474
  entropy T*S    EENTRO =         0.00801037
  eigenvalues    EBANDS =        38.45558878
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36198434 eV

  energy without entropy =      -16.36999471  energy(sigma->0) =      -16.36465447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8343: real time    0.8398
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8486: real time    0.8644

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3253120E-05  (-0.8076397E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1838310 magnetization 

 Broyden mixing:
  rms(total) = 0.50807E-03    rms(broyden)= 0.50807E-03
  rms(prec ) = 0.89856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7306
  1.0283  2.4330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96259804
  Ewald energy   TEWEN  =      -658.09843189
  -Hartree energ DENC   =       -20.69518808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49815962
  PAW double counting   =      1136.98212029     -921.35632587
  entropy T*S    EENTRO =         0.00801622
  eigenvalues    EBANDS =        38.45580237
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36198109 eV

  energy without entropy =      -16.36999731  energy(sigma->0) =      -16.36465316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6309: real time    0.6322
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6449: real time    0.6552

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6272205E-07  (-0.2357342E-06)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1838240 magnetization 

 Broyden mixing:
  rms(total) = 0.12687E-03    rms(broyden)= 0.12687E-03
  rms(prec ) = 0.18957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9468
  0.9994  2.6459  2.1950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96259804
  Ewald energy   TEWEN  =      -658.09843189
  -Hartree energ DENC   =       -20.69535922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49817314
  PAW double counting   =      1136.98833925     -921.36255084
  entropy T*S    EENTRO =         0.00801905
  eigenvalues    EBANDS =        38.45599026
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36198103 eV

  energy without entropy =      -16.37000008  energy(sigma->0) =      -16.36465404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6180: real time    0.6195
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6226: real time    0.6351

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.5792947E-07  (-0.4379255E-07)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1838240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96259804
  Ewald energy   TEWEN  =      -658.09843189
  -Hartree energ DENC   =       -20.69543853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49816259
  PAW double counting   =      1136.99636199     -921.37056671
  entropy T*S    EENTRO =         0.00801861
  eigenvalues    EBANDS =        38.45605253
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36198109 eV

  energy without entropy =      -16.36999969  energy(sigma->0) =      -16.36465395


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8475       2 -85.8538       3 -85.8538       4 -85.8475
 
 
 
 E-fermi :   7.0584     XC(G=0):  -9.6102     alpha+bet :-11.9570


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2618      2.00000
      2      -2.7674      2.00000
      3      -0.3831      2.00000
      4       1.5342      2.00000
      5       2.4396      2.00000
      6       3.5480      2.00000
      7       3.6681      2.00000
      8       5.3899      2.00000
      9       5.5279      2.00000
     10       5.5342      2.00000
     11       9.3064     -0.00000
     12      10.2802     -0.00000
     13      10.2848     -0.00000
     14      10.5520     -0.00000
     15      11.6158     -0.00000
     16      11.9129     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1502      2.00000
      2      -2.6544      2.00000
      3      -0.7754      2.00000
      4       1.6335      2.00000
      5       1.9823      2.00000
      6       3.7600      2.00000
      7       3.8158      2.00000
      8       5.2161      2.00000
      9       5.6425      2.00000
     10       5.9532      2.00000
     11       9.5088     -0.00000
     12       9.6245     -0.00000
     13       9.7840     -0.00000
     14      10.6554     -0.00000
     15      11.4957     -0.00000
     16      11.6423     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8175      2.00000
      2      -2.3169      2.00000
      3      -1.6517      2.00000
      4       0.9817      2.00000
      5       1.9648      2.00000
      6       4.1385      2.00000
      7       4.4151      2.00000
      8       4.6509      2.00000
      9       6.0895      2.00000
     10       6.7558      2.05417
     11       8.1816     -0.00000
     12       8.3983     -0.00000
     13      10.2507     -0.00000
     14      10.7731     -0.00000
     15      10.9622     -0.00000
     16      11.0472     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2720      2.00000
      2      -2.6312      2.00000
      3      -1.7608      2.00000
      4      -0.0632      2.00000
      5       2.4699      2.00000
      6       3.8996      2.00000
      7       4.8017      2.00000
      8       5.1744      2.00000
      9       6.8035      2.07021
     10       6.8715      2.03380
     11       7.1736      0.18201
     12       7.6346     -0.00036
     13       8.9393     -0.00000
     14       9.6519     -0.00000
     15      11.4411     -0.00000
     16      11.9784     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5310      2.00000
      2      -3.5310      2.00000
      3      -0.9999      2.00000
      4      -0.9999      2.00000
      5       3.1359      2.00000
      6       3.1359      2.00000
      7       5.7147      2.00000
      8       5.7147      2.00000
      9       6.0980      2.00000
     10       6.0980      2.00000
     11       7.7641     -0.00001
     12       7.7641     -0.00001
     13       8.5966     -0.00000
     14       8.5966     -0.00000
     15      11.9852     -0.00000
     16      11.9852     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1502      2.00000
      2      -2.6545      2.00000
      3      -0.7749      2.00000
      4       1.6338      2.00000
      5       1.9848      2.00000
      6       3.6861      2.00000
      7       3.8856      2.00000
      8       5.2222      2.00000
      9       5.6772      2.00000
     10       5.9118      2.00000
     11       9.5210     -0.00000
     12       9.5950     -0.00000
     13       9.8067     -0.00000
     14      10.6542     -0.00000
     15      11.4502     -0.00000
     16      11.5288     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0398      2.00000
      2      -2.5423      2.00000
      3      -1.0337      2.00000
      4       1.6387      2.00000
      5       1.7870      2.00000
      6       3.1675      2.00000
      7       4.7354      2.00000
      8       5.0335      2.00000
      9       5.1570      2.00000
     10       6.8534      2.05505
     11       8.0716     -0.00000
     12      10.1658     -0.00000
     13      10.2773     -0.00000
     14      10.5046     -0.00000
     15      10.7558     -0.00000
     16      10.9869     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7114      2.00000
      2      -2.2081      2.00000
      3      -1.7229      2.00000
      4       0.9128      2.00000
      5       2.0613      2.00000
      6       3.0691      2.00000
      7       4.5737      2.00000
      8       5.1149      2.00000
      9       5.7546      2.00000
     10       6.5957      2.00512
     11       7.9673     -0.00000
     12       8.8368     -0.00000
     13      10.0017     -0.00000
     14      10.6957     -0.00000
     15      11.0431     -0.00000
     16      11.3423     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1754      2.00000
      2      -2.6008      2.00000
      3      -1.6600      2.00000
      4      -0.0241      2.00000
      5       2.5514      2.00000
      6       3.4620      2.00000
      7       3.9038      2.00000
      8       5.2903      2.00000
      9       5.5949      2.00000
     10       6.7597      2.05589
     11       7.5204     -0.00518
     12       8.9131     -0.00000
     13       9.0409     -0.00000
     14      10.8346     -0.00000
     15      11.1883     -0.00000
     16      11.4349     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4550      2.00000
      2      -3.4550      2.00000
      3      -0.9172      2.00000
      4      -0.9172      2.00000
      5       3.1895      2.00000
      6       3.1895      2.00000
      7       4.2300      2.00000
      8       4.2300      2.00000
      9       6.4231      2.00007
     10       6.4231      2.00007
     11       7.7999     -0.00000
     12       7.7999     -0.00000
     13      10.0940     -0.00000
     14      10.0940     -0.00000
     15      11.3376     -0.00000
     16      11.3376     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8178      2.00000
      2      -2.3175      2.00000
      3      -1.6502      2.00000
      4       0.9830      2.00000
      5       1.9653      2.00000
      6       4.0975      2.00000
      7       4.4563      2.00000
      8       4.6555      2.00000
      9       6.1026      2.00000
     10       6.7343      2.04426
     11       8.1728     -0.00000
     12       8.4063     -0.00000
     13      10.2466     -0.00000
     14      10.7689     -0.00000
     15      10.9559     -0.00000
     16      11.0628     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7116      2.00000
      2      -2.2086      2.00000
      3      -1.7218      2.00000
      4       0.9139      2.00000
      5       2.0616      2.00000
      6       3.0650      2.00000
      7       4.5772      2.00000
      8       5.1197      2.00000
      9       5.7530      2.00000
     10       6.5940      2.00495
     11       7.9635     -0.00000
     12       8.8376     -0.00000
     13       9.9962     -0.00000
     14      10.6651     -0.00000
     15      11.0375     -0.00000
     16      11.3538     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3983      2.00000
      2      -2.0069      2.00000
      3      -1.8863      2.00000
      4       0.6194      2.00000
      5       2.3428      2.00000
      6       2.3847      2.00000
      7       4.3058      2.00000
      8       4.4361      2.00000
      9       5.0787      2.00000
     10       7.2259      0.00191
     11       7.3261     -0.06750
     12       9.4649     -0.00000
     13      10.0221     -0.00000
     14      11.0871     -0.00000
     15      11.2150     -0.00000
     16      12.2631     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8966      2.00000
      2      -2.5629      2.00000
      3      -1.3675      2.00000
      4       0.0329      2.00000
      5       2.3400      2.00000
      6       2.7830      2.00000
      7       3.8133      2.00000
      8       3.8817      2.00000
      9       4.4336      2.00000
     10       6.0329      2.00000
     11       8.5549     -0.00000
     12       9.8869     -0.00000
     13      10.7366     -0.00000
     14      10.7736     -0.00000
     15      10.9570     -0.00000
     16      12.0423     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2517      2.00000
      2      -3.2517      2.00000
      3      -0.6939      2.00000
      4      -0.6939      2.00000
      5       2.8665      2.00000
      6       2.8665      2.00000
      7       3.3278      2.00000
      8       3.3278      2.00000
      9       5.0333      2.00000
     10       5.0333      2.00000
     11       9.7287     -0.00000
     12       9.7287     -0.00000
     13      10.2379     -0.00000
     14      10.2379     -0.00000
     15      11.9702     -0.00000
     16      11.9702     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2730      2.00000
      2      -2.6285      2.00000
      3      -1.7626      2.00000
      4      -0.0613      2.00000
      5       2.4704      2.00000
      6       3.9039      2.00000
      7       4.7730      2.00000
      8       5.2080      2.00000
      9       6.7973      2.06913
     10       6.8551      2.05346
     11       7.1908      0.10795
     12       7.6327     -0.00038
     13       8.9248     -0.00000
     14       9.6578     -0.00000
     15      11.4101     -0.00000
     16      11.6452     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1764      2.00000
      2      -2.5983      2.00000
      3      -1.6616      2.00000
      4      -0.0222      2.00000
      5       2.5518      2.00000
      6       3.4581      2.00000
      7       3.9078      2.00000
      8       5.2909      2.00000
      9       5.5995      2.00000
     10       6.7522      2.05254
     11       7.5261     -0.00462
     12       8.9054     -0.00000
     13       9.0374     -0.00000
     14      10.7917     -0.00000
     15      11.1864     -0.00000
     16      11.4027     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8974      2.00000
      2      -2.5612      2.00000
      3      -1.3686      2.00000
      4       0.0343      2.00000
      5       2.3383      2.00000
      6       2.7831      2.00000
      7       3.8143      2.00000
      8       3.8836      2.00000
      9       4.4326      2.00000
     10       6.0343      2.00000
     11       8.5522     -0.00000
     12       9.8770     -0.00000
     13      10.7295     -0.00000
     14      10.7723     -0.00000
     15      10.9463     -0.00000
     16      12.0563     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4765      2.00000
      2      -2.6657      2.00000
      3      -0.9229      2.00000
      4      -0.0632      2.00000
      5       1.7941      2.00000
      6       2.6545      2.00000
      7       3.1206      2.00000
      8       3.7372      2.00000
      9       3.8711      2.00000
     10       4.8279      2.00000
     11       9.3973     -0.00000
     12      10.0245     -0.00000
     13      10.1986     -0.00000
     14      11.8466     -0.00000
     15      12.2553     -0.00000
     16      12.4220     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0095      2.00000
      2      -3.0095      2.00000
      3      -0.4250      2.00000
      4      -0.4250      2.00000
      5       1.9270      2.00000
      6       1.9270      2.00000
      7       3.4787      2.00000
      8       3.4787      2.00000
      9       4.0344      2.00000
     10       4.0344      2.00000
     11       9.4656     -0.00000
     12       9.4656     -0.00000
     13      11.4470     -0.00000
     14      11.4470     -0.00000
     15      12.5752      0.00000
     16      12.5752      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5864      2.00000
      2      -3.4738      2.00000
      3      -1.0595      2.00000
      4      -0.9402      2.00000
      5       3.0975      2.00000
      6       3.1793      2.00000
      7       5.6309      2.00000
      8       5.7722      2.00000
      9       6.0941      2.00000
     10       6.1383      2.00000
     11       7.6773     -0.00011
     12       7.8277     -0.00000
     13       8.5817     -0.00000
     14       8.6147     -0.00000
     15      11.7713     -0.00000
     16      11.8524     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5083      2.00000
      2      -3.4001      2.00000
      3      -0.9748      2.00000
      4      -0.8594      2.00000
      5       3.1531      2.00000
      6       3.2303      2.00000
      7       4.1790      2.00000
      8       4.2776      2.00000
      9       6.3740      2.00001
     10       6.4827      2.00036
     11       7.7525     -0.00001
     12       7.8304     -0.00000
     13      10.0611     -0.00000
     14      10.1275     -0.00000
     15      11.2337     -0.00000
     16      11.3129     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2975      2.00000
      2      -3.2046      2.00000
      3      -0.7442      2.00000
      4      -0.6433      2.00000
      5       2.8231      2.00000
      6       2.9085      2.00000
      7       3.2981      2.00000
      8       3.3606      2.00000
      9       4.9859      2.00000
     10       5.0815      2.00000
     11       9.6933     -0.00000
     12       9.7552     -0.00000
     13      10.1938     -0.00000
     14      10.2552     -0.00000
     15      11.9504     -0.00000
     16      11.9953     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0384      2.00000
      2      -2.9800      2.00000
      3      -0.4577      2.00000
      4      -0.3921      2.00000
      5       1.8994      2.00000
      6       1.9540      2.00000
      7       3.4629      2.00000
      8       3.4961      2.00000
      9       4.0007      2.00000
     10       4.0673      2.00000
     11       9.4448     -0.00000
     12       9.4815     -0.00000
     13      11.4272     -0.00000
     14      11.4599     -0.00000
     15      12.5609      0.00000
     16      12.5945      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8926      2.00000
      2      -2.8926      2.00000
      3      -0.2953      2.00000
      4      -0.2953      2.00000
      5       1.5838      2.00000
      6       1.5838      2.00000
      7       3.5306      2.00000
      8       3.5306      2.00000
      9       3.6674      2.00000
     10       3.6674      2.00000
     11       9.1858     -0.00000
     12       9.1858     -0.00000
     13      12.2449     -0.00000
     14      12.2449     -0.00000
     15      12.6291      0.00000
     16      12.6291      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1141      2.00000
      2      -3.2018      2.00000
      3      -0.2308      2.00000
      4       1.8682      2.00000
      5       2.3246      2.00000
      6       3.6864      2.00000
      7       3.7212      2.00000
      8       5.2092      2.00000
      9       5.2587      2.00000
     10       6.4319      2.00009
     11       8.9137     -0.00000
     12       9.4202     -0.00000
     13      10.4206     -0.00000
     14      10.4269     -0.00000
     15      11.3210     -0.00000
     16      11.8848     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0024      2.00000
      2      -3.0893      2.00000
      3      -0.6242      2.00000
      4       1.4337      2.00000
      5       2.4249      2.00000
      6       3.8465      2.00000
      7       3.9561      2.00000
      8       5.3566      2.00000
      9       5.5356      2.00000
     10       6.2828      2.00000
     11       9.0043     -0.00000
     12       9.6458     -0.00000
     13       9.7927     -0.00000
     14       9.8979     -0.00000
     15      11.2431     -0.00000
     16      11.4613     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6697      2.00000
      2      -2.7536      2.00000
      3      -1.5021      2.00000
      4       0.4937      2.00000
      5       2.7383      2.00000
      6       4.2397      2.00000
      7       4.5559      2.00000
      8       5.4231      2.00000
      9       5.8157      2.00000
     10       6.5053      2.00065
     11       8.3207     -0.00000
     12       8.5114     -0.00000
     13       9.3650     -0.00000
     14       9.9782     -0.00000
     15      10.3959     -0.00000
     16      11.1185     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1240      2.00000
      2      -2.4824      2.00000
      3      -2.2016      2.00000
      4      -0.5261      2.00000
      5       3.2466      2.00000
      6       4.6173      2.00000
      7       5.0041      2.00000
      8       5.3142      2.00000
      9       6.5204      2.00095
     10       7.0079      1.41238
     11       7.2610     -0.05291
     12       7.3165     -0.06969
     13       8.6249     -0.00000
     14       9.2440     -0.00000
     15       9.9003     -0.00000
     16      11.2697     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3827      2.00000
      2      -3.3827      2.00000
      3      -1.4484      2.00000
      4      -1.4484      2.00000
      5       3.9124      2.00000
      6       3.9124      2.00000
      7       5.8588      2.00000
      8       5.8588      2.00000
      9       6.2362      2.00000
     10       6.2362      2.00000
     11       7.4660     -0.01410
     12       7.4660     -0.01410
     13       8.1928     -0.00000
     14       8.1928     -0.00000
     15      10.5534     -0.00000
     16      10.5534     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0000      2.00000
      2      -3.0954      2.00000
      3      -0.6315      2.00000
      4       1.4565      2.00000
      5       2.4368      2.00000
      6       3.8273      2.00000
      7       3.9821      2.00000
      8       5.3955      2.00000
      9       5.4479      2.00000
     10       6.2853      2.00000
     11       8.9900     -0.00000
     12       9.6478     -0.00000
     13       9.7373     -0.00000
     14       9.9305     -0.00000
     15      11.2850     -0.00000
     16      11.4339     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8895      2.00000
      2      -2.9838      2.00000
      3      -0.8884      2.00000
      4       1.1711      2.00000
      5       2.5398      2.00000
      6       3.2699      2.00000
      7       4.8341      2.00000
      8       4.8865      2.00000
      9       5.8210      2.00000
     10       6.6666      2.01822
     11       8.1889     -0.00000
     12       9.1098     -0.00000
     13       9.9929     -0.00000
     14      10.2842     -0.00000
     15      10.6474     -0.00000
     16      11.3927     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5612      2.00000
      2      -2.6516      2.00000
      3      -1.5749      2.00000
      4       0.4293      2.00000
      5       2.8459      2.00000
      6       3.1752      2.00000
      7       4.8178      2.00000
      8       5.4015      2.00000
      9       5.9166      2.00000
     10       6.7195      2.03758
     11       7.6433     -0.00028
     12       8.5158     -0.00000
     13       9.4329     -0.00000
     14      10.1799     -0.00000
     15      11.0895     -0.00000
     16      11.4935     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0253      2.00000
      2      -2.4514      2.00000
      3      -2.1075      2.00000
      4      -0.4915      2.00000
      5       3.3364      2.00000
      6       3.5688      2.00000
      7       4.6975      2.00000
      8       5.3347      2.00000
      9       5.4179      2.00000
     10       6.9146      1.93256
     11       7.2157      0.02674
     12       8.6513     -0.00000
     13       9.0534     -0.00000
     14       9.9580     -0.00000
     15      10.7526     -0.00000
     16      11.0718     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3051      2.00000
      2      -3.3051      2.00000
      3      -1.3722      2.00000
      4      -1.3722      2.00000
      5       3.9506      2.00000
      6       3.9506      2.00000
      7       4.3834      2.00000
      8       4.3834      2.00000
      9       6.1318      2.00000
     10       6.1318      2.00000
     11       7.9544     -0.00000
     12       7.9544     -0.00000
     13       9.6748     -0.00000
     14       9.6748     -0.00000
     15      10.5704     -0.00000
     16      10.5704     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6651      2.00000
      2      -2.7660      2.00000
      3      -1.5112      2.00000
      4       0.5230      2.00000
      5       2.7613      2.00000
      6       4.2417      2.00000
      7       4.5623      2.00000
      8       5.3706      2.00000
      9       5.8123      2.00000
     10       6.4906      2.00045
     11       8.2988     -0.00000
     12       8.5130     -0.00000
     13       9.3177     -0.00000
     14       9.9755     -0.00000
     15      10.4517     -0.00000
     16      11.1798     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5590      2.00000
      2      -2.6580      2.00000
      3      -1.5811      2.00000
      4       0.4498      2.00000
      5       2.8578      2.00000
      6       3.1863      2.00000
      7       4.7726      2.00000
      8       5.3882      2.00000
      9       5.9186      2.00000
     10       6.7201      2.03784
     11       7.6504     -0.00023
     12       8.5115     -0.00000
     13       9.4141     -0.00000
     14      10.1376     -0.00000
     15      11.1145     -0.00000
     16      11.5008     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2458      2.00000
      2      -2.3385      2.00000
      3      -1.8619      2.00000
      4       0.1489      2.00000
      5       2.4921      2.00000
      6       3.1387      2.00000
      7       4.1176      2.00000
      8       5.1483      2.00000
      9       5.2115      2.00000
     10       7.0089      1.40505
     11       7.3780     -0.04631
     12       9.1194     -0.00000
     13       9.6919     -0.00000
     14      10.5184     -0.00000
     15      11.2346     -0.00000
     16      12.0740     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7445      2.00000
      2      -2.4138      2.00000
      3      -1.8248      2.00000
      4      -0.4393      2.00000
      5       2.4496      2.00000
      6       3.5530      2.00000
      7       3.9706      2.00000
      8       4.1246      2.00000
      9       4.7275      2.00000
     10       5.7299      2.00000
     11       8.7008     -0.00000
     12      10.0899     -0.00000
     13      10.3274     -0.00000
     14      10.4618     -0.00000
     15      10.9212     -0.00000
     16      11.6074     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1005      2.00000
      2      -3.1005      2.00000
      3      -1.1590      2.00000
      4      -1.1590      2.00000
      5       2.9762      2.00000
      6       2.9762      2.00000
      7       4.1316      2.00000
      8       4.1316      2.00000
      9       4.7583      2.00000
     10       4.7583      2.00000
     11       9.8484     -0.00000
     12       9.8484     -0.00000
     13      10.4796     -0.00000
     14      10.4796     -0.00000
     15      11.1912     -0.00000
     16      11.1912     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1180      2.00000
      2      -2.4902      2.00000
      3      -2.2206      2.00000
      4      -0.4971      2.00000
      5       3.2797      2.00000
      6       4.6127      2.00000
      7       4.9204      2.00000
      8       5.3796      2.00000
      9       6.4981      2.00054
     10       6.9809      1.60412
     11       7.2402     -0.02599
     12       7.3174     -0.06952
     13       8.6504     -0.00000
     14       9.2238     -0.00000
     15       9.8777     -0.00000
     16      11.3264     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0215      2.00000
      2      -2.4592      2.00000
      3      -2.1209      2.00000
      4      -0.4630      2.00000
      5       3.3593      2.00000
      6       3.5884      2.00000
      7       4.6322      2.00000
      8       5.3141      2.00000
      9       5.4239      2.00000
     10       6.9018      1.97091
     11       7.2092      0.04521
     12       8.6583     -0.00000
     13       9.0203     -0.00000
     14       9.8914     -0.00000
     15      10.8435     -0.00000
     16      11.1348     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7428      2.00000
      2      -2.4192      2.00000
      3      -1.8320      2.00000
      4      -0.4192      2.00000
      5       2.4611      2.00000
      6       3.5640      2.00000
      7       3.9741      2.00000
      8       4.0753      2.00000
      9       4.7221      2.00000
     10       5.7260      2.00000
     11       8.6919     -0.00000
     12      10.0717     -0.00000
     13      10.2848     -0.00000
     14      10.5595     -0.00000
     15      10.8779     -0.00000
     16      11.6696     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3228      2.00000
      2      -2.5188      2.00000
      3      -1.3924      2.00000
      4      -0.5300      2.00000
      5       1.9049      2.00000
      6       2.7667      2.00000
      7       3.5428      2.00000
      8       3.9350      2.00000
      9       4.5334      2.00000
     10       4.6039      2.00000
     11       9.9073     -0.00000
     12      10.2114     -0.00000
     13      10.3250     -0.00000
     14      11.0296     -0.00000
     15      11.4893     -0.00000
     16      11.9926     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8582      2.00000
      2      -2.8582      2.00000
      3      -0.8986      2.00000
      4      -0.8986      2.00000
      5       2.0392      2.00000
      6       2.0392      2.00000
      7       3.7170      2.00000
      8       3.7170      2.00000
      9       4.3350      2.00000
     10       4.3350      2.00000
     11       9.9413     -0.00000
     12       9.9413     -0.00000
     13      11.0818     -0.00000
     14      11.0818     -0.00000
     15      11.6683     -0.00000
     16      11.6683     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4389      2.00000
      2      -3.3248      2.00000
      3      -1.5106      2.00000
      4      -1.3853      2.00000
      5       3.8554      2.00000
      6       3.9750      2.00000
      7       5.7701      2.00000
      8       5.9132      2.00000
      9       6.2373      2.00000
     10       6.2848      2.00000
     11       7.3826     -0.04419
     12       7.5360     -0.00376
     13       8.1418     -0.00000
     14       8.2076     -0.00000
     15      10.4719     -0.00000
     16      10.6462     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3608      2.00000
      2      -3.2510      2.00000
      3      -1.4282      2.00000
      4      -1.3072      2.00000
      5       3.8934      2.00000
      6       4.0023      2.00000
      7       4.3451      2.00000
      8       4.4423      2.00000
      9       6.0463      2.00000
     10       6.1581      2.00000
     11       7.8877     -0.00000
     12       7.9675     -0.00000
     13       9.6535     -0.00000
     14       9.7382     -0.00000
     15      10.5283     -0.00000
     16      10.6857     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1496      2.00000
      2      -3.0553      2.00000
      3      -1.2045      2.00000
      4      -1.0993      2.00000
      5       2.9453      2.00000
      6       3.0320      2.00000
      7       4.0573      2.00000
      8       4.1614      2.00000
      9       4.7000      2.00000
     10       4.7876      2.00000
     11       9.7997     -0.00000
     12       9.8567     -0.00000
     13      10.4162     -0.00000
     14      10.5247     -0.00000
     15      11.2418     -0.00000
     16      11.3534     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8898      2.00000
      2      -2.8305      2.00000
      3      -0.9262      2.00000
      4      -0.8587      2.00000
      5       2.0188      2.00000
      6       2.0743      2.00000
      7       3.6583      2.00000
      8       3.7231      2.00000
      9       4.3173      2.00000
     10       4.3577      2.00000
     11       9.9356     -0.00000
     12       9.9897     -0.00000
     13      11.0785     -0.00000
     14      11.1374     -0.00000
     15      11.6230     -0.00000
     16      11.6705     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7433      2.00000
      2      -2.7433      2.00000
      3      -0.7664      2.00000
      4      -0.7664      2.00000
      5       1.6970      2.00000
      6       1.6970      2.00000
      7       3.3324      2.00000
      8       3.3324      2.00000
      9       4.3961      2.00000
     10       4.3961      2.00000
     11       9.7171     -0.00000
     12       9.7171     -0.00000
     13      11.1888     -0.00000
     14      11.1888     -0.00000
     15      12.3878     -0.00000
     16      12.3878     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1322      2.00000
      2      -2.4696      2.00000
      3      -2.1852      2.00000
      4      -0.5503      2.00000
      5       3.2138      2.00000
      6       4.7009      2.00000
      7       4.9047      2.00000
      8       5.3740      2.00000
      9       6.5275      2.00113
     10       7.0069      1.42014
     11       7.2774     -0.06477
     12       7.3397     -0.06306
     13       8.5998     -0.00000
     14       9.1688     -0.00000
     15       9.9886     -0.00000
     16      11.1756     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0353      2.00000
      2      -2.4399      2.00000
      3      -2.0863      2.00000
      4      -0.5128      2.00000
      5       3.2953      2.00000
      6       3.5744      2.00000
      7       4.7363      2.00000
      8       5.3232      2.00000
      9       5.4480      2.00000
     10       6.8835      2.01345
     11       7.1540      0.28448
     12       8.7038     -0.00000
     13       9.0391     -0.00000
     14      10.0141     -0.00000
     15      10.7857     -0.00000
     16      11.0351     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7556      2.00000
      2      -2.4049      2.00000
      3      -1.8001      2.00000
      4      -0.4563      2.00000
      5       2.4542      2.00000
      6       3.5107      2.00000
      7       3.9890      2.00000
      8       4.1105      2.00000
      9       4.7629      2.00000
     10       5.6779      2.00000
     11       8.6695     -0.00000
     12      10.1535     -0.00000
     13      10.3016     -0.00000
     14      10.5829     -0.00000
     15      10.9103     -0.00000
     16      11.5577     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3330      2.00000
      2      -2.5139      2.00000
      3      -1.3668      2.00000
      4      -0.5428      2.00000
      5       1.9089      2.00000
      6       2.7883      2.00000
      7       3.5335      2.00000
      8       3.8681      2.00000
      9       4.5192      2.00000
     10       4.6199      2.00000
     11       9.9242     -0.00000
     12      10.2780     -0.00000
     13      10.3108     -0.00000
     14      11.1174     -0.00000
     15      11.4420     -0.00000
     16      11.9855     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8627      2.00000
      2      -2.8627      2.00000
      3      -0.8867      2.00000
      4      -0.8867      2.00000
      5       2.0544      2.00000
      6       2.0544      2.00000
      7       3.6655      2.00000
      8       3.6655      2.00000
      9       4.3384      2.00000
     10       4.3384      2.00000
     11       9.9934     -0.00000
     12       9.9934     -0.00000
     13      11.1290     -0.00000
     14      11.1290     -0.00000
     15      11.6254     -0.00000
     16      11.6254     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6748      2.00000
      2      -2.7421      2.00000
      3      -1.4900      2.00000
      4       0.4672      2.00000
      5       2.7157      2.00000
      6       4.2312      2.00000
      7       4.5459      2.00000
      8       5.4895      2.00000
      9       5.8318      2.00000
     10       6.4946      2.00050
     11       8.3279     -0.00000
     12       8.5289     -0.00000
     13       9.4147     -0.00000
     14       9.9169     -0.00000
     15      10.3803     -0.00000
     16      11.1411     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5685      2.00000
      2      -2.6345      2.00000
      3      -1.5630      2.00000
      4       0.4022      2.00000
      5       2.8132      2.00000
      6       3.1814      2.00000
      7       4.8040      2.00000
      8       5.4388      2.00000
      9       5.9074      2.00000
     10       6.7488      2.05095
     11       7.6875     -0.00008
     12       8.4453     -0.00000
     13       9.4857     -0.00000
     14      10.1715     -0.00000
     15      11.1003     -0.00000
     16      11.4570     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2548      2.00000
      2      -2.3162      2.00000
      3      -1.8525      2.00000
      4       0.1246      2.00000
      5       2.4994      2.00000
      6       3.0967      2.00000
      7       4.1010      2.00000
      8       5.1959      2.00000
      9       5.2374      2.00000
     10       6.9433      1.81713
     11       7.3499     -0.05899
     12       9.1812     -0.00000
     13       9.7682     -0.00000
     14      10.5479     -0.00000
     15      11.2266     -0.00000
     16      12.0069     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7523      2.00000
      2      -2.4137      2.00000
      3      -1.8053      2.00000
      4      -0.4394      2.00000
      5       2.4688      2.00000
      6       3.5217      2.00000
      7       3.9916      2.00000
      8       4.0636      2.00000
      9       4.7542      2.00000
     10       5.6719      2.00000
     11       8.6662     -0.00000
     12      10.1592     -0.00000
     13      10.3922     -0.00000
     14      10.5432     -0.00000
     15      10.8764     -0.00000
     16      11.6088     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1057      2.00000
      2      -3.1057      2.00000
      3      -1.1456      2.00000
      4      -1.1456      2.00000
      5       3.0024      2.00000
      6       3.0024      2.00000
      7       4.0848      2.00000
      8       4.0848      2.00000
      9       4.7298      2.00000
     10       4.7298      2.00000
     11       9.8209     -0.00000
     12       9.8209     -0.00000
     13      10.5300     -0.00000
     14      10.5300     -0.00000
     15      11.2657     -0.00000
     16      11.2657     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0049      2.00000
      2      -3.0833      2.00000
      3      -0.6159      2.00000
      4       1.4132      2.00000
      5       2.4130      2.00000
      6       3.8220      2.00000
      7       3.9695      2.00000
      8       5.4052      2.00000
      9       5.5318      2.00000
     10       6.2843      2.00000
     11       9.0187     -0.00000
     12       9.6750     -0.00000
     13       9.7631     -0.00000
     14       9.9278     -0.00000
     15      11.2307     -0.00000
     16      11.4150     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8944      2.00000
      2      -2.9719      2.00000
      3      -0.8774      2.00000
      4       1.1414      2.00000
      5       2.5168      2.00000
      6       3.2771      2.00000
      7       4.8034      2.00000
      8       4.8798      2.00000
      9       5.8969      2.00000
     10       6.6792      2.02207
     11       8.2166     -0.00000
     12       9.1574     -0.00000
     13       9.9187     -0.00000
     14      10.2657     -0.00000
     15      10.6431     -0.00000
     16      11.4087     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5659      2.00000
      2      -2.6402      2.00000
      3      -1.5714      2.00000
      4       0.4205      2.00000
      5       2.8246      2.00000
      6       3.1964      2.00000
      7       4.7499      2.00000
      8       5.4482      2.00000
      9       5.8888      2.00000
     10       6.7524      2.05263
     11       7.7019     -0.00005
     12       8.4394     -0.00000
     13       9.4789     -0.00000
     14      10.1362     -0.00000
     15      11.1433     -0.00000
     16      11.4981     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0294      2.00000
      2      -2.4525      2.00000
      3      -2.0972      2.00000
      4      -0.4887      2.00000
      5       3.3178      2.00000
      6       3.5978      2.00000
      7       4.6658      2.00000
      8       5.3056      2.00000
      9       5.4511      2.00000
     10       6.8780      2.02341
     11       7.1398      0.36991
     12       8.7332     -0.00000
     13       9.0198     -0.00000
     14       9.9839     -0.00000
     15      10.8417     -0.00000
     16      11.1239     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -3.3083      2.00000
      3      -1.3642      2.00000
      4      -1.3642      2.00000
      5       3.9392      2.00000
      6       3.9392      2.00000
      7       4.4096      2.00000
      8       4.4096      2.00000
      9       6.0668      2.00000
     10       6.0668      2.00000
     11       7.9142     -0.00000
     12       7.9142     -0.00000
     13       9.7677     -0.00000
     14       9.7677     -0.00000
     15      10.5965     -0.00000
     16      10.5965     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6795      2.00000
      2      -3.9948      2.00000
      3       0.2231      2.00000
      4       0.9602      2.00000
      5       4.0715      2.00000
      6       4.0823      2.00000
      7       4.1145      2.00000
      8       4.6350      2.00000
      9       4.6650      2.00000
     10       6.4134      2.00005
     11       8.4054     -0.00000
     12       9.7971     -0.00000
     13      10.4632     -0.00000
     14      10.7172     -0.00000
     15      10.8182     -0.00000
     16      10.8212     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5677      2.00000
      2      -3.8828      2.00000
      3      -0.1751      2.00000
      4       0.5493      2.00000
      5       4.2029      2.00000
      6       4.2239      2.00000
      7       4.3555      2.00000
      8       4.7822      2.00000
      9       4.9588      2.00000
     10       6.5181      2.00090
     11       8.1607     -0.00000
     12      10.0343     -0.00000
     13      10.1967     -0.00000
     14      10.2147     -0.00000
     15      10.5352     -0.00000
     16      10.6365     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2347      2.00000
      2      -3.5490      2.00000
      3      -1.0593      2.00000
      4      -0.3522      2.00000
      5       4.5315      2.00000
      6       4.6168      2.00000
      7       4.9387      2.00000
      8       5.2364      2.00000
      9       5.5717      2.00000
     10       6.8195      2.07062
     11       7.5458     -0.00305
     12       8.7205     -0.00000
     13       9.0076     -0.00000
     14       9.3350     -0.00000
     15       9.6689     -0.00000
     16       9.7695     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6884      2.00000
      2      -3.0010      2.00000
      3      -2.0435      2.00000
      4      -1.3471      2.00000
      5       5.0323      2.00000
      6       5.2706      2.00000
      7       5.6640      2.00000
      8       5.9564      2.00000
      9       6.1447      2.00000
     10       6.9597      1.73282
     11       7.1751      0.17473
     12       7.4145     -0.03036
     13       7.9340     -0.00000
     14       8.0535     -0.00000
     15       8.4923     -0.00000
     16       8.9587     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9460      2.00000
      2      -2.9460      2.00000
      3      -2.2554      2.00000
      4      -2.2554      2.00000
      5       5.6225      2.00000
      6       5.6225      2.00000
      7       6.3096      2.00000
      8       6.3096      2.00000
      9       6.5460      2.00175
     10       6.5460      2.00175
     11       6.8990      1.97856
     12       6.8990      1.97856
     13       7.4735     -0.01242
     14       7.4735     -0.01242
     15       8.1866     -0.00000
     16       8.1866     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5630      2.00000
      2      -3.8893      2.00000
      3      -0.1897      2.00000
      4       0.5711      2.00000
      5       4.2258      2.00000
      6       4.2355      2.00000
      7       4.3579      2.00000
      8       4.7988      2.00000
      9       4.9073      2.00000
     10       6.4986      2.00055
     11       8.1318     -0.00000
     12      10.0372     -0.00000
     13      10.1299     -0.00000
     14      10.3183     -0.00000
     15      10.5026     -0.00000
     16      10.6871     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4525      2.00000
      2      -3.7783      2.00000
      3      -0.4463      2.00000
      4       0.2985      2.00000
      5       3.6447      2.00000
      6       4.2459      2.00000
      7       4.3405      2.00000
      8       5.2706      2.00000
      9       5.7880      2.00000
     10       6.5985      2.00542
     11       7.9759     -0.00000
     12       8.6119     -0.00000
     13       9.3170     -0.00000
     14      10.2869     -0.00000
     15      10.6894     -0.00000
     16      11.0441     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1240      2.00000
      2      -3.4483      2.00000
      3      -1.1334      2.00000
      4      -0.4176      2.00000
      5       3.5523      2.00000
      6       4.1954      2.00000
      7       4.6441      2.00000
      8       6.2884      2.00000
      9       6.6569      2.01561
     10       6.8163      2.07085
     11       7.2242      0.00565
     12       7.6188     -0.00054
     13       7.8791     -0.00000
     14       9.7327     -0.00000
     15      10.5941     -0.00000
     16      11.1163     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5875      2.00000
      2      -2.9088      2.00000
      3      -2.0114      2.00000
      4      -1.3159      2.00000
      5       3.9542      2.00000
      6       4.6224      2.00000
      7       5.1000      2.00000
      8       5.8225      2.00000
      9       6.5026      2.00061
     10       6.5710      2.00305
     11       7.2978     -0.07067
     12       7.4860     -0.00997
     13       8.0115     -0.00000
     14       9.0022     -0.00000
     15       9.5409     -0.00000
     16      10.0653     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8665      2.00000
      2      -2.8665      2.00000
      3      -2.1819      2.00000
      4      -2.1819      2.00000
      5       4.7125      2.00000
      6       4.7125      2.00000
      7       5.3401      2.00000
      8       5.3401      2.00000
      9       5.9423      2.00000
     10       5.9423      2.00000
     11       7.9725     -0.00000
     12       7.9725     -0.00000
     13       8.5835     -0.00000
     14       8.5835     -0.00000
     15       8.9908     -0.00000
     16       8.9908     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2257      2.00000
      2      -3.5620      2.00000
      3      -1.0784      2.00000
      4      -0.3225      2.00000
      5       4.5662      2.00000
      6       4.6439      2.00000
      7       4.9658      2.00000
      8       5.2090      2.00000
      9       5.5063      2.00000
     10       6.7829      2.06513
     11       7.5077     -0.00666
     12       8.6896     -0.00000
     13       8.9826     -0.00000
     14       9.3533     -0.00000
     15       9.7134     -0.00000
     16       9.8762     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1194      2.00000
      2      -3.4550      2.00000
      3      -1.1465      2.00000
      4      -0.3969      2.00000
      5       3.5767      2.00000
      6       4.1638      2.00000
      7       4.6601      2.00000
      8       6.2642      2.00000
      9       6.6548      2.01509
     10       6.8009      2.06982
     11       7.2222      0.01035
     12       7.6055     -0.00076
     13       7.8705     -0.00000
     14       9.8045     -0.00000
     15      10.5323     -0.00000
     16      11.1875     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8059      2.00000
      2      -3.1388      2.00000
      3      -1.4234      2.00000
      4      -0.6947      2.00000
      5       2.8729      2.00000
      6       3.4882      2.00000
      7       4.9059      2.00000
      8       5.6172      2.00000
      9       6.3255      2.00000
     10       6.9289      1.88036
     11       7.2580     -0.04987
     12       7.7419     -0.00001
     13       8.5295     -0.00000
     14       9.5604     -0.00000
     15      11.6352     -0.00000
     16      12.0204     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3042      2.00000
      2      -2.6316      2.00000
      3      -1.9730      2.00000
      4      -1.2710      2.00000
      5       2.8330      2.00000
      6       3.4820      2.00000
      7       4.3058      2.00000
      8       4.9356      2.00000
      9       5.5466      2.00000
     10       6.5656      2.00272
     11       7.6963     -0.00006
     12       8.6540     -0.00000
     13       9.4311     -0.00000
     14       9.7758     -0.00000
     15      11.3346     -0.00000
     16      11.8178     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6596      2.00000
      2      -2.6596      2.00000
      3      -1.9765      2.00000
      4      -1.9765      2.00000
      5       3.3675      2.00000
      6       3.3675      2.00000
      7       4.0374      2.00000
      8       4.0374      2.00000
      9       6.0233      2.00000
     10       6.0233      2.00000
     11       8.2567     -0.00000
     12       8.2567     -0.00000
     13      10.3755     -0.00000
     14      10.3755     -0.00000
     15      10.8770     -0.00000
     16      10.8770     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6759      2.00000
      2      -3.0207      2.00000
      3      -2.0610      2.00000
      4      -1.3168      2.00000
      5       5.0809      2.00000
      6       5.3268      2.00000
      7       5.6835      2.00000
      8       5.8856      2.00000
      9       6.0619      2.00000
     10       6.9453      1.80751
     11       7.1602      0.24996
     12       7.3731     -0.04855
     13       7.8892     -0.00000
     14       8.0287     -0.00000
     15       8.5676     -0.00000
     16       9.0657     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5792      2.00000
      2      -2.9227      2.00000
      3      -2.0288      2.00000
      4      -1.2862      2.00000
      5       3.9942      2.00000
      6       4.5677      2.00000
      7       5.1309      2.00000
      8       5.8315      2.00000
      9       6.4564      2.00018
     10       6.5415      2.00158
     11       7.2798     -0.06593
     12       7.4459     -0.01944
     13       8.0151     -0.00000
     14       9.1073     -0.00000
     15       9.4689     -0.00000
     16      10.1573     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3003      2.00000
      2      -2.6389      2.00000
      3      -1.9850      2.00000
      4      -1.2504      2.00000
      5       2.8560      2.00000
      6       3.4473      2.00000
      7       4.3112      2.00000
      8       4.9334      2.00000
      9       5.5594      2.00000
     10       6.5262      2.00110
     11       7.6754     -0.00012
     12       8.6699     -0.00000
     13       9.4418     -0.00000
     14       9.8100     -0.00000
     15      11.2740     -0.00000
     16      11.8795     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8799      2.00000
      2      -2.2086      2.00000
      3      -2.0795      2.00000
      4      -1.3647      2.00000
      5       2.2900      2.00000
      6       2.9031      2.00000
      7       3.1608      2.00000
      8       3.8226      2.00000
      9       5.8318      2.00000
     10       6.4451      2.00013
     11       8.0459     -0.00000
     12       8.7464     -0.00000
     13      10.8674     -0.00000
     14      11.3911     -0.00000
     15      11.5924     -0.00000
     16      12.2333     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4158      2.00000
      2      -2.4158      2.00000
      3      -1.7263      2.00000
      4      -1.7263      2.00000
      5       2.4261      2.00000
      6       2.4261      2.00000
      7       3.0691      2.00000
      8       3.0691      2.00000
      9       6.1890      2.00000
     10       6.1890      2.00000
     11       8.4505     -0.00000
     12       8.4505     -0.00000
     13      11.6361     -0.00000
     14      11.6361     -0.00000
     15      12.0533     -0.00000
     16      12.0533     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0046      2.00000
      2      -2.8858      2.00000
      3      -2.3162      2.00000
      4      -2.1929      2.00000
      5       5.5801      2.00000
      6       5.7166      2.00000
      7       6.1692      2.00000
      8       6.3174      2.00000
      9       6.6252      2.00903
     10       6.6611      2.01672
     11       6.7646      2.05803
     12       6.9168      1.92516
     13       7.3997     -0.03650
     14       7.4458     -0.01948
     15       8.1605     -0.00000
     16       8.3150     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9259      2.00000
      2      -2.8116      2.00000
      3      -2.2364      2.00000
      4      -2.1175      2.00000
      5       4.6936      2.00000
      6       4.7987      2.00000
      7       5.2532      2.00000
      8       5.3435      2.00000
      9       5.8775      2.00000
     10       5.9806      2.00000
     11       7.9118     -0.00000
     12       7.9952     -0.00000
     13       8.5040     -0.00000
     14       8.6000     -0.00000
     15       9.0206     -0.00000
     16       9.1141     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7133      2.00000
      2      -2.6149      2.00000
      3      -2.0202      2.00000
      4      -1.9176      2.00000
      5       3.3460      2.00000
      6       3.4373      2.00000
      7       3.9557      2.00000
      8       4.0506      2.00000
      9       5.9515      2.00000
     10       6.0668      2.00000
     11       8.2078     -0.00000
     12       8.3384     -0.00000
     13      10.2921     -0.00000
     14      10.3725     -0.00000
     15      10.8946     -0.00000
     16      10.9816     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4509      2.00000
      2      -2.3889      2.00000
      3      -1.7525      2.00000
      4      -1.6874      2.00000
      5       2.4110      2.00000
      6       2.4693      2.00000
      7       3.0185      2.00000
      8       3.0800      2.00000
      9       6.1422      2.00000
     10       6.2128      2.00000
     11       8.4254     -0.00000
     12       8.5068     -0.00000
     13      11.6484     -0.00000
     14      11.7163     -0.00000
     15      11.9966     -0.00000
     16      12.0491     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3020      2.00000
      2      -2.3020      2.00000
      3      -1.5994      2.00000
      4      -1.5994      2.00000
      5       2.0850      2.00000
      6       2.0850      2.00000
      7       2.6897      2.00000
      8       2.6897      2.00000
      9       6.2569      2.00000
     10       6.2569      2.00000
     11       8.5498     -0.00000
     12       8.5498     -0.00000
     13      11.4089     -0.00000
     14      11.4089     -0.00000
     15      12.7790      0.00000
     16      12.7790      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7032      2.00000
      2      -2.9837      2.00000
      3      -2.0205      2.00000
      4      -1.3721      2.00000
      5       4.9851      2.00000
      6       5.2976      2.00000
      7       5.6541      2.00000
      8       5.9222      2.00000
      9       6.1535      2.00000
     10       7.0333      1.21005
     11       7.2329     -0.01269
     12       7.4213     -0.02776
     13       7.9675     -0.00000
     14       7.9876     -0.00000
     15       8.4919     -0.00000
     16       8.9011     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6060      2.00000
      2      -2.8864      2.00000
      3      -1.9910      2.00000
      4      -1.3378      2.00000
      5       3.9695      2.00000
      6       4.6034      2.00000
      7       5.0454      2.00000
      8       5.8665      2.00000
      9       6.4728      2.00028
     10       6.5744      2.00329
     11       7.2620     -0.05387
     12       7.5449     -0.00311
     13       8.0652     -0.00000
     14       8.9608     -0.00000
     15       9.5257     -0.00000
     16      10.0885     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3248      2.00000
      2      -2.6055      2.00000
      3      -1.9572      2.00000
      4      -1.2886      2.00000
      5       2.8441      2.00000
      6       3.4647      2.00000
      7       4.3571      2.00000
      8       4.8592      2.00000
      9       5.4879      2.00000
     10       6.6120      2.00705
     11       7.7772     -0.00000
     12       8.6081     -0.00000
     13       9.3443     -0.00000
     14       9.8795     -0.00000
     15      11.3157     -0.00000
     16      11.8450     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8995      2.00000
      2      -2.1819      2.00000
      3      -2.0699      2.00000
      4      -1.3779      2.00000
      5       2.2984      2.00000
      6       2.8919      2.00000
      7       3.2016      2.00000
      8       3.7656      2.00000
      9       5.7711      2.00000
     10       6.4779      2.00032
     11       8.1242     -0.00000
     12       8.7137     -0.00000
     13      10.7960     -0.00000
     14      11.4734     -0.00000
     15      11.6248     -0.00000
     16      12.3559     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4246      2.00000
      2      -2.4246      2.00000
      3      -1.7142      2.00000
      4      -1.7142      2.00000
      5       2.4548      2.00000
      6       2.4548      2.00000
      7       3.0298      2.00000
      8       3.0298      2.00000
      9       6.1658      2.00000
     10       6.1658      2.00000
     11       8.4835     -0.00000
     12       8.4835     -0.00000
     13      11.7259     -0.00000
     14      11.7259     -0.00000
     15      11.9905     -0.00000
     16      11.9905     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2444      2.00000
      2      -3.5366      2.00000
      3      -1.0373      2.00000
      4      -0.3791      2.00000
      5       4.4988      2.00000
      6       4.6244      2.00000
      7       4.9354      2.00000
      8       5.2334      2.00000
      9       5.5615      2.00000
     10       6.8561      2.05251
     11       7.6229     -0.00049
     12       8.7445     -0.00000
     13       9.0528     -0.00000
     14       9.2830     -0.00000
     15       9.6273     -0.00000
     16       9.7226     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1378      2.00000
      2      -3.4300      2.00000
      3      -1.1114      2.00000
      4      -0.4452      2.00000
      5       3.5693      2.00000
      6       4.1750      2.00000
      7       4.5954      2.00000
      8       6.2265      2.00000
      9       6.7304      2.04247
     10       6.8481      2.05932
     11       7.3094     -0.07064
     12       7.6795     -0.00010
     13       7.8044     -0.00000
     14       9.6714     -0.00000
     15      10.5784     -0.00000
     16      11.1316     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8233      2.00000
      2      -3.1152      2.00000
      3      -1.4052      2.00000
      4      -0.7197      2.00000
      5       2.8881      2.00000
      6       3.4683      2.00000
      7       4.8506      2.00000
      8       5.6602      2.00000
      9       6.2605      2.00000
     10       6.9831      1.58977
     11       7.3304     -0.06625
     12       7.6997     -0.00006
     13       8.5987     -0.00000
     14       9.4860     -0.00000
     15      11.6202     -0.00000
     16      12.0835     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3193      2.00000
      2      -2.6111      2.00000
      3      -1.9727      2.00000
      4      -1.2714      2.00000
      5       2.8697      2.00000
      6       3.4321      2.00000
      7       4.3609      2.00000
      8       4.8557      2.00000
      9       5.5021      2.00000
     10       6.5740      2.00326
     11       7.7603     -0.00001
     12       8.6436     -0.00000
     13       9.3599     -0.00000
     14       9.8746     -0.00000
     15      11.2600     -0.00000
     16      11.9078     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6697      2.00000
      2      -2.6697      2.00000
      3      -1.9626      2.00000
      4      -1.9626      2.00000
      5       3.4169      2.00000
      6       3.4169      2.00000
      7       3.9692      2.00000
      8       3.9692      2.00000
      9       5.9957      2.00000
     10       5.9957      2.00000
     11       8.2981     -0.00000
     12       8.2981     -0.00000
     13      10.2896     -0.00000
     14      10.2896     -0.00000
     15      10.9848     -0.00000
     16      10.9848     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5725      2.00000
      2      -3.8764      2.00000
      3      -0.1594      2.00000
      4       0.5287      2.00000
      5       4.2006      2.00000
      6       4.2161      2.00000
      7       4.3362      2.00000
      8       4.8109      2.00000
      9       4.9436      2.00000
     10       6.5374      2.00143
     11       8.2070     -0.00000
     12      10.0887     -0.00000
     13      10.1546     -0.00000
     14      10.3117     -0.00000
     15      10.4043     -0.00000
     16      10.6209     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4619      2.00000
      2      -3.7656      2.00000
      3      -0.4250      2.00000
      4       0.2688      2.00000
      5       3.6602      2.00000
      6       4.2254      2.00000
      7       4.3066      2.00000
      8       5.2299      2.00000
      9       5.8484      2.00000
     10       6.6351      2.01080
     11       8.0329     -0.00000
     12       8.6833     -0.00000
     13       9.2287     -0.00000
     14      10.2155     -0.00000
     15      10.6466     -0.00000
     16      11.0375     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1329      2.00000
      2      -3.4362      2.00000
      3      -1.1267      2.00000
      4      -0.4267      2.00000
      5       3.5937      2.00000
      6       4.1399      2.00000
      7       4.6115      2.00000
      8       6.2299      2.00000
      9       6.7365      2.04528
     10       6.8338      2.06723
     11       7.3109     -0.07050
     12       7.6385     -0.00032
     13       7.8005     -0.00000
     14       9.7024     -0.00000
     15      10.5235     -0.00000
     16      11.2069     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5955      2.00000
      2      -2.8979      2.00000
      3      -2.0135      2.00000
      4      -1.3130      2.00000
      5       4.0105      2.00000
      6       4.5463      2.00000
      7       5.0748      2.00000
      8       5.8741      2.00000
      9       6.4605      2.00020
     10       6.5411      2.00156
     11       7.2392     -0.02418
     12       7.5194     -0.00529
     13       8.0980     -0.00000
     14       9.0017     -0.00000
     15       9.4554     -0.00000
     16      10.1745     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8726      2.00000
      2      -2.8726      2.00000
      3      -2.1736      2.00000
      4      -2.1736      2.00000
      5       4.7760      2.00000
      6       4.7760      2.00000
      7       5.2558      2.00000
      8       5.2558      2.00000
      9       5.9236      2.00000
     10       5.9236      2.00000
     11       7.9819     -0.00000
     12       7.9819     -0.00000
     13       8.5152     -0.00000
     14       8.5152     -0.00000
     15       9.1000     -0.00000
     16       9.1000     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.630 -67.066   0.005  -0.002  -0.000   0.008  -0.003  -0.000
-67.066 115.919  -0.008   0.003   0.000  -0.013   0.004   0.000
  0.005  -0.008   9.161  -0.000   0.000  14.588  -0.000   0.000
 -0.002   0.003  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000   0.000  -0.000   9.161   0.000  -0.000  14.588
  0.008  -0.013  14.588  -0.000   0.000  23.241  -0.000   0.000
 -0.003   0.004  -0.000  14.588  -0.000  -0.000  23.240  -0.000
 -0.000   0.000   0.000  -0.000  14.588   0.000  -0.000  23.241
  0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.001
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.021   0.006   0.000   0.005  -0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.007  -0.003   0.000  -0.002   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.021   0.007   2.578  -0.003   0.000  -0.647   0.004   0.000   0.000  -0.001   0.004   0.000  -0.002
  0.006  -0.003  -0.003   2.633   0.000   0.004  -0.669   0.000   0.000   0.019  -0.006   0.000  -0.002
  0.000   0.000  -0.000   0.000   2.577   0.000   0.000  -0.647   0.009   0.000   0.000  -0.004   0.000
  0.005  -0.002  -0.647   0.004   0.000   0.192  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000
 -0.001   0.001   0.004  -0.669   0.000  -0.001   0.201   0.000   0.000  -0.005   0.001   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.647  -0.000   0.000   0.192  -0.003   0.000   0.000   0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.009   0.000   0.000  -0.003   0.022   0.000   0.000  -0.002  -0.000
 -0.000  -0.000  -0.001   0.019   0.000   0.000  -0.005   0.000  -0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.004  -0.006   0.000  -0.001   0.001   0.000   0.000   0.003   0.023  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.001  -0.002  -0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0349: real time    0.0349
    STRESS:  cpu time    0.1112: real time    0.1112
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96260    -7.96260    -7.96260
  Ewald    -221.28301  -221.30007  -215.51575    -0.00000    -0.37363     0.00000
  Hartree     6.52703     6.48574     7.68266    -0.00000    -0.02550    -0.00000
  E(xc)     -80.01978   -80.01470   -80.09238     0.00000    -0.01646     0.00000
  Local     -93.56954   -93.41600  -100.71505     0.00000     0.22204    -0.00000
  n-local   330.03835   329.97560   330.95552    -0.46134     0.12430    -1.73530
  augment   -68.29456   -68.26934   -68.39158     0.00000    -0.05860     0.00000
  Kinetic   134.32240   134.17754   134.61463     0.66646     0.36664     0.08406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24170    -0.32383     0.57545     0.00000     0.23879     0.00000
  in kB      -3.23357    -4.33228     7.69852     0.00000     3.19460     0.00000
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.76
      direct lattice vectors                 reciprocal lattice vectors
     4.408913650  0.000000000  0.000000000     0.226813242  0.000000000  0.000000000
     0.000000000  4.383397678 -0.470182917     0.000000000  0.225814519 -0.021619592
     0.000000000  0.587254165  6.133812261     0.000000000  0.017309648  0.161373514

  length of vectors
     4.408913650  4.408542524  6.161860134     0.226813242  0.226847093  0.162299214


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.297E-13 0.104E+01 -.943E+00   0.258E-14 -.177E+01 0.117E+01   -.173E-17 0.752E+00 -.233E+00   0.226E-14 0.229E-03 -.513E-04
   -.172E-13 -.196E+00 -.505E+00   -.767E-15 -.104E+00 0.503E+00   0.347E-17 0.391E+00 0.409E-01   -.104E-14 -.251E-03 -.117E-04
   -.324E-13 0.196E+00 0.505E+00   0.171E-14 0.104E+00 -.503E+00   -.347E-17 -.391E+00 -.409E-01   0.174E-14 0.251E-03 0.117E-04
   -.170E-13 -.104E+01 0.943E+00   -.315E-14 0.177E+01 -.117E+01   0.173E-17 -.752E+00 0.233E+00   -.153E-14 -.229E-03 0.513E-04
 -----------------------------------------------------------------------------------------------
   -.964E-13 0.147E-05 0.150E-04   0.367E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 -.555E-16   0.144E-14 -.115E-10 -.554E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30669      3.61590      4.27472         0.000000      0.022238     -0.004571
      1.10223      1.39916      4.47282         0.000000      0.090671      0.039326
      3.30669      3.57149      1.19081         0.000000     -0.090671     -0.039326
      1.10223      1.35475      1.38891         0.000000     -0.022238      0.004571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36198109 eV

  energy  without entropy=      -16.36999969  energy(sigma->0) =      -16.36465395
 
 d Force = 0.7951252E-03[ 0.774E-03, 0.816E-03]  d Energy = 0.1342784E-02-0.548E-03
 d Force =-0.2461199E-02[-0.284E-02,-0.208E-02]  d Ewald  =-0.4553449E-02 0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001343  1 .order   -0.001340   -0.001381   -0.001299
  (g-gl).g = 0.898E-02      g.g   = 0.925E-02  gl.gl    = 0.410E-02
 g(Force)  = 0.109E-02   g(Stress)= 0.816E-02 ortho     =-0.612E-04
 gamma     =   2.18930
 trial     =   0.15145
 opt step  =   0.60578  (harmonic =   2.55156) maximal distance =0.01505976
 next E    =   -16.372270   (d E  =  -0.01163)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0038
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0064
    ORTHCH:  cpu time    0.0170: real time    0.0171
     LOOP+:  cpu time    4.2735: real time    4.3347


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0106
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9212: real time    0.9234
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9364: real time    0.9462

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.3246936E-02  (-0.8600408E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1834378 magnetization 

 Broyden mixing:
  rms(total) = 0.70385E-02    rms(broyden)= 0.70378E-02
  rms(prec ) = 0.12580E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96234711
  Ewald energy   TEWEN  =      -658.08208001
  -Hartree energ DENC   =       -20.70140016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49690095
  PAW double counting   =      1136.99498503     -921.36919002
  entropy T*S    EENTRO =         0.00816676
  eigenvalues    EBANDS =        38.44075494
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36522796 eV

  energy without entropy =      -16.37339473  energy(sigma->0) =      -16.36795022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9861: real time    0.9907
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0142

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.2746177E-03  (-0.3613838E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1836170 magnetization 

 Broyden mixing:
  rms(total) = 0.39052E-02    rms(broyden)= 0.39051E-02
  rms(prec ) = 0.73031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3532
  1.3532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96234711
  Ewald energy   TEWEN  =      -658.08208001
  -Hartree energ DENC   =       -20.70104105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49694427
  PAW double counting   =      1137.21082819     -921.58503615
  entropy T*S    EENTRO =         0.00818633
  eigenvalues    EBANDS =        38.44014793
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36550258 eV

  energy without entropy =      -16.37368892  energy(sigma->0) =      -16.36823136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9724: real time    0.9789
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9860: real time    1.0018

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) : 0.2764218E-04  (-0.7863246E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1835966 magnetization 

 Broyden mixing:
  rms(total) = 0.15726E-02    rms(broyden)= 0.15726E-02
  rms(prec ) = 0.27238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7191
  1.0533  2.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96234711
  Ewald energy   TEWEN  =      -658.08208001
  -Hartree energ DENC   =       -20.70164970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49707922
  PAW double counting   =      1137.21198939     -921.58627854
  entropy T*S    EENTRO =         0.00820247
  eigenvalues    EBANDS =        38.44098423
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36547494 eV

  energy without entropy =      -16.37367741  energy(sigma->0) =      -16.36820910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7492: real time    0.7533
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7632: real time    0.7778

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1417350E-05  (-0.1256212E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1835905 magnetization 

 Broyden mixing:
  rms(total) = 0.33920E-03    rms(broyden)= 0.33919E-03
  rms(prec ) = 0.51290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6858
  2.5533  1.0226  1.4816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96234711
  Ewald energy   TEWEN  =      -658.08208001
  -Hartree energ DENC   =       -20.70214433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49713058
  PAW double counting   =      1137.21501051     -921.58933097
  entropy T*S    EENTRO =         0.00820999
  eigenvalues    EBANDS =        38.44155542
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36547352 eV

  energy without entropy =      -16.37368352  energy(sigma->0) =      -16.36821019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6422: real time    0.6482
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6469: real time    0.6626

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.3204304E-06  (-0.1953239E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1835905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96234711
  Ewald energy   TEWEN  =      -658.08208001
  -Hartree energ DENC   =       -20.70232479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49712091
  PAW double counting   =      1137.21867092     -921.59298195
  entropy T*S    EENTRO =         0.00820947
  eigenvalues    EBANDS =        38.44171698
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36547384 eV

  energy without entropy =      -16.37368331  energy(sigma->0) =      -16.36821033


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8495       2 -85.8527       3 -85.8527       4 -85.8495
 
 
 
 E-fermi :   7.0591     XC(G=0):  -9.6098     alpha+bet :-11.9566


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2621      2.00000
      2      -2.7802      2.00000
      3      -0.3729      2.00000
      4       1.5375      2.00000
      5       2.4477      2.00000
      6       3.5375      2.00000
      7       3.6713      2.00000
      8       5.4171      2.00000
      9       5.5132      2.00000
     10       5.5179      2.00000
     11       9.3098     -0.00000
     12      10.2847     -0.00000
     13      10.2949     -0.00000
     14      10.5229     -0.00000
     15      11.6619     -0.00000
     16      11.9319     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1505      2.00000
      2      -2.6672      2.00000
      3      -0.7687      2.00000
      4       1.6391      2.00000
      5       1.9786      2.00000
      6       3.7674      2.00000
      7       3.8129      2.00000
      8       5.2267      2.00000
      9       5.6465      2.00000
     10       5.9408      2.00000
     11       9.5269     -0.00000
     12       9.6424     -0.00000
     13       9.7689     -0.00000
     14      10.6278     -0.00000
     15      11.5150     -0.00000
     16      11.6603     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8180      2.00000
      2      -2.3297      2.00000
      3      -1.6494      2.00000
      4       0.9750      2.00000
      5       1.9649      2.00000
      6       4.1494      2.00000
      7       4.4248      2.00000
      8       4.6553      2.00000
      9       6.0946      2.00000
     10       6.7564      2.05409
     11       8.1910     -0.00000
     12       8.4190     -0.00000
     13      10.2539     -0.00000
     14      10.7895     -0.00000
     15      10.9373     -0.00000
     16      11.0359     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2726      2.00000
      2      -2.6310      2.00000
      3      -1.7737      2.00000
      4      -0.0742      2.00000
      5       2.4707      2.00000
      6       3.9016      2.00000
      7       4.8139      2.00000
      8       5.1932      2.00000
      9       6.8109      2.07084
     10       6.8779      2.02482
     11       7.1958      0.09219
     12       7.6445     -0.00028
     13       8.9398     -0.00000
     14       9.6660     -0.00000
     15      11.4208     -0.00000
     16      11.9872     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5316      2.00000
      2      -3.5316      2.00000
      3      -1.0123      2.00000
      4      -1.0123      2.00000
      5       3.1370      2.00000
      6       3.1370      2.00000
      7       5.7314      2.00000
      8       5.7314      2.00000
      9       6.1144      2.00000
     10       6.1144      2.00000
     11       7.7696     -0.00001
     12       7.7696     -0.00001
     13       8.6066     -0.00000
     14       8.6066     -0.00000
     15      11.9808     -0.00000
     16      11.9808     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1501      2.00000
      2      -2.6668      2.00000
      3      -0.7645      2.00000
      4       1.6399      2.00000
      5       1.9857      2.00000
      6       3.6762      2.00000
      7       3.8902      2.00000
      8       5.2320      2.00000
      9       5.6568      2.00000
     10       5.9145      2.00000
     11       9.5320     -0.00000
     12       9.6207     -0.00000
     13       9.7883     -0.00000
     14      10.6273     -0.00000
     15      11.4844     -0.00000
     16      11.5432     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0397      2.00000
      2      -2.5546      2.00000
      3      -1.0259      2.00000
      4       1.6506      2.00000
      5       1.7786      2.00000
      6       3.1641      2.00000
      7       4.7402      2.00000
      8       5.0486      2.00000
      9       5.1411      2.00000
     10       6.8516      2.05722
     11       8.0806     -0.00000
     12      10.1728     -0.00000
     13      10.2790     -0.00000
     14      10.5083     -0.00000
     15      10.7293     -0.00000
     16      11.0022     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7115      2.00000
      2      -2.2204      2.00000
      3      -1.7195      2.00000
      4       0.9082      2.00000
      5       2.0618      2.00000
      6       3.0722      2.00000
      7       4.5799      2.00000
      8       5.1115      2.00000
      9       5.7677      2.00000
     10       6.6039      2.00594
     11       7.9745     -0.00000
     12       8.8359     -0.00000
     13      10.0205     -0.00000
     14      10.7114     -0.00000
     15      11.0197     -0.00000
     16      11.3348     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1756      2.00000
      2      -2.5999      2.00000
      3      -1.6722      2.00000
      4      -0.0339      2.00000
      5       2.5525      2.00000
      6       3.4701      2.00000
      7       3.9066      2.00000
      8       5.3018      2.00000
      9       5.5954      2.00000
     10       6.7765      2.06258
     11       7.5230     -0.00499
     12       8.9342     -0.00000
     13       9.0511     -0.00000
     14      10.8580     -0.00000
     15      11.1969     -0.00000
     16      11.4244     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4551      2.00000
      2      -3.4551      2.00000
      3      -0.9288      2.00000
      4      -0.9288      2.00000
      5       3.1910      2.00000
      6       3.1910      2.00000
      7       4.2403      2.00000
      8       4.2403      2.00000
      9       6.4251      2.00007
     10       6.4251      2.00007
     11       7.8203     -0.00000
     12       7.8203     -0.00000
     13      10.1096     -0.00000
     14      10.1096     -0.00000
     15      11.3552     -0.00000
     16      11.3552     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8163      2.00000
      2      -2.3281      2.00000
      3      -1.6410      2.00000
      4       0.9847      2.00000
      5       1.9669      2.00000
      6       4.0893      2.00000
      7       4.4574      2.00000
      8       4.6634      2.00000
      9       6.0842      2.00000
     10       6.7307      2.04226
     11       8.1779     -0.00000
     12       8.4079     -0.00000
     13      10.2451     -0.00000
     14      10.7676     -0.00000
     15      10.9335     -0.00000
     16      11.0763     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7102      2.00000
      2      -2.2193      2.00000
      3      -1.7135      2.00000
      4       0.9150      2.00000
      5       2.0633      2.00000
      6       3.0595      2.00000
      7       4.5857      2.00000
      8       5.1056      2.00000
      9       5.7548      2.00000
     10       6.5973      2.00521
     11       7.9600     -0.00000
     12       8.8321     -0.00000
     13      10.0007     -0.00000
     14      10.6767     -0.00000
     15      11.0159     -0.00000
     16      11.3648     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3970      2.00000
      2      -2.0014      2.00000
      3      -1.8970      2.00000
      4       0.6179      2.00000
      5       2.3448      2.00000
      6       2.3808      2.00000
      7       4.3193      2.00000
      8       4.4188      2.00000
      9       5.0839      2.00000
     10       7.2353     -0.01594
     11       7.3212     -0.06890
     12       9.4683     -0.00000
     13      10.0329     -0.00000
     14      11.1001     -0.00000
     15      11.2039     -0.00000
     16      12.2654     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8954      2.00000
      2      -2.5601      2.00000
      3      -1.3779      2.00000
      4       0.0266      2.00000
      5       2.3408      2.00000
      6       2.7852      2.00000
      7       3.8189      2.00000
      8       3.8867      2.00000
      9       4.4258      2.00000
     10       6.0287      2.00000
     11       8.5728     -0.00000
     12       9.8999     -0.00000
     13      10.7595     -0.00000
     14      10.7987     -0.00000
     15      10.9599     -0.00000
     16      12.0040     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2502      2.00000
      2      -3.2502      2.00000
      3      -0.7032      2.00000
      4      -0.7032      2.00000
      5       2.8705      2.00000
      6       2.8705      2.00000
      7       3.3307      2.00000
      8       3.3307      2.00000
      9       5.0285      2.00000
     10       5.0285      2.00000
     11       9.7522     -0.00000
     12       9.7522     -0.00000
     13      10.2533     -0.00000
     14      10.2533     -0.00000
     15      11.9873     -0.00000
     16      11.9873     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2690      2.00000
      2      -2.6221      2.00000
      3      -1.7704      2.00000
      4      -0.0652      2.00000
      5       2.4748      2.00000
      6       3.9104      2.00000
      7       4.7682      2.00000
      8       5.2057      2.00000
      9       6.7841      2.06528
     10       6.8528      2.05619
     11       7.1889      0.11860
     12       7.6232     -0.00049
     13       8.9151     -0.00000
     14       9.6479     -0.00000
     15      11.3978     -0.00000
     16      11.6608     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1725      2.00000
      2      -2.5922      2.00000
      3      -1.6693      2.00000
      4      -0.0260      2.00000
      5       2.5561      2.00000
      6       3.4537      2.00000
      7       3.9142      2.00000
      8       5.2908      2.00000
      9       5.5857      2.00000
     10       6.7502      2.05128
     11       7.5163     -0.00570
     12       8.9047     -0.00000
     13       9.0282     -0.00000
     14      10.8063     -0.00000
     15      11.1738     -0.00000
     16      11.3960     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8937      2.00000
      2      -2.5558      2.00000
      3      -1.3762      2.00000
      4       0.0310      2.00000
      5       2.3335      2.00000
      6       2.7871      2.00000
      7       3.8144      2.00000
      8       3.8904      2.00000
      9       4.4188      2.00000
     10       6.0245      2.00000
     11       8.5556     -0.00000
     12       9.8859     -0.00000
     13      10.7335     -0.00000
     14      10.7843     -0.00000
     15      10.9435     -0.00000
     16      12.0182     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4729      2.00000
      2      -2.6614      2.00000
      3      -0.9300      2.00000
      4      -0.0666      2.00000
      5       1.7895      2.00000
      6       2.6540      2.00000
      7       3.1245      2.00000
      8       3.7497      2.00000
      9       3.8526      2.00000
     10       4.8180      2.00000
     11       9.4068     -0.00000
     12      10.0367     -0.00000
     13      10.2112     -0.00000
     14      11.8593     -0.00000
     15      12.2224     -0.00000
     16      12.4280     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0059      2.00000
      2      -3.0059      2.00000
      3      -0.4305      2.00000
      4      -0.4305      2.00000
      5       1.9248      2.00000
      6       1.9248      2.00000
      7       3.4844      2.00000
      8       3.4844      2.00000
      9       4.0229      2.00000
     10       4.0229      2.00000
     11       9.4761     -0.00000
     12       9.4761     -0.00000
     13      11.4664     -0.00000
     14      11.4664     -0.00000
     15      12.5427      0.00000
     16      12.5427      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5543      2.00000
      2      -3.4958      2.00000
      3      -1.0370      2.00000
      4      -0.9752      2.00000
      5       3.1227      2.00000
      6       3.1651      2.00000
      7       5.6616      2.00000
      8       5.7352      2.00000
      9       6.1013      2.00000
     10       6.1245      2.00000
     11       7.7006     -0.00006
     12       7.7786     -0.00000
     13       8.5777     -0.00000
     14       8.5955     -0.00000
     15      11.7996     -0.00000
     16      11.8412     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4774      2.00000
      2      -3.4211      2.00000
      3      -0.9531      2.00000
      4      -0.8933      2.00000
      5       3.1772      2.00000
      6       3.2172      2.00000
      7       4.1996      2.00000
      8       4.2509      2.00000
      9       6.3874      2.00002
     10       6.4440      2.00012
     11       7.7683     -0.00001
     12       7.8091     -0.00000
     13      10.0676     -0.00000
     14      10.1028     -0.00000
     15      11.2641     -0.00000
     16      11.3052     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2704      2.00000
      2      -3.2221      2.00000
      3      -0.7254      2.00000
      4      -0.6732      2.00000
      5       2.8404      2.00000
      6       2.8849      2.00000
      7       3.3185      2.00000
      8       3.3508      2.00000
      9       4.9962      2.00000
     10       5.0461      2.00000
     11       9.7082     -0.00000
     12       9.7408     -0.00000
     13      10.2188     -0.00000
     14      10.2507     -0.00000
     15      11.9547     -0.00000
     16      11.9790     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0196      2.00000
      2      -2.9893      2.00000
      3      -0.4461      2.00000
      4      -0.4121      2.00000
      5       1.9082      2.00000
      6       1.9366      2.00000
      7       3.4774      2.00000
      8       3.4942      2.00000
      9       4.0029      2.00000
     10       4.0379      2.00000
     11       9.4625     -0.00000
     12       9.4816     -0.00000
     13      11.4420     -0.00000
     14      11.4596     -0.00000
     15      12.5374      0.00000
     16      12.5544      0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8878      2.00000
      2      -2.8878      2.00000
      3      -0.2982      2.00000
      4      -0.2982      2.00000
      5       1.5784      2.00000
      6       1.5784      2.00000
      7       3.5432      2.00000
      8       3.5432      2.00000
      9       3.6474      2.00000
     10       3.6474      2.00000
     11       9.1945     -0.00000
     12       9.1945     -0.00000
     13      12.2582     -0.00000
     14      12.2582     -0.00000
     15      12.5969      0.00000
     16      12.5969      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1149      2.00000
      2      -3.2113      2.00000
      3      -0.2209      2.00000
      4       1.8787      2.00000
      5       2.3184      2.00000
      6       3.6754      2.00000
      7       3.7325      2.00000
      8       5.2210      2.00000
      9       5.2395      2.00000
     10       6.4326      2.00009
     11       8.8920     -0.00000
     12       9.4258     -0.00000
     13      10.4256     -0.00000
     14      10.4353     -0.00000
     15      11.3287     -0.00000
     16      11.9101     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0033      2.00000
      2      -3.0988      2.00000
      3      -0.6179      2.00000
      4       1.4364      2.00000
      5       2.4208      2.00000
      6       3.8592      2.00000
      7       3.9524      2.00000
      8       5.3698      2.00000
      9       5.5224      2.00000
     10       6.2818      2.00000
     11       8.9842     -0.00000
     12       9.6654     -0.00000
     13       9.8082     -0.00000
     14       9.8838     -0.00000
     15      11.2578     -0.00000
     16      11.4763     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6707      2.00000
      2      -2.7632      2.00000
      3      -1.5002      2.00000
      4       0.4890      2.00000
      5       2.7351      2.00000
      6       4.2541      2.00000
      7       4.5648      2.00000
      8       5.4223      2.00000
      9       5.8209      2.00000
     10       6.5075      2.00068
     11       8.3305     -0.00000
     12       8.5296     -0.00000
     13       9.3483     -0.00000
     14       9.9803     -0.00000
     15      10.4094     -0.00000
     16      11.1131     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1251      2.00000
      2      -2.4827      2.00000
      3      -2.2112      2.00000
      4      -0.5341      2.00000
      5       3.2438      2.00000
      6       4.6237      2.00000
      7       5.0084      2.00000
      8       5.3322      2.00000
      9       6.5277      2.00112
     10       7.0173      1.34574
     11       7.2777     -0.06457
     12       7.3310     -0.06628
     13       8.6299     -0.00000
     14       9.2574     -0.00000
     15       9.8785     -0.00000
     16      11.2625     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3838      2.00000
      2      -3.3838      2.00000
      3      -1.4577      2.00000
      4      -1.4576      2.00000
      5       3.9104      2.00000
      6       3.9104      2.00000
      7       5.8750      2.00000
      8       5.8750      2.00000
      9       6.2518      2.00000
     10       6.2518      2.00000
     11       7.4749     -0.01228
     12       7.4749     -0.01228
     13       8.2025     -0.00000
     14       8.2025     -0.00000
     15      10.5357     -0.00000
     16      10.5357     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0011      2.00000
      2      -3.1025      2.00000
      3      -0.6190      2.00000
      4       1.4568      2.00000
      5       2.4294      2.00000
      6       3.8160      2.00000
      7       3.9893      2.00000
      8       5.3785      2.00000
      9       5.4678      2.00000
     10       6.2866      2.00000
     11       8.9745     -0.00000
     12       9.6628     -0.00000
     13       9.7690     -0.00000
     14       9.9106     -0.00000
     15      11.2870     -0.00000
     16      11.4578     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8907      2.00000
      2      -2.9910      2.00000
      3      -0.8793      2.00000
      4       1.1699      2.00000
      5       2.5330      2.00000
      6       3.2705      2.00000
      7       4.8305      2.00000
      8       4.8859      2.00000
      9       5.8317      2.00000
     10       6.6688      2.01865
     11       8.2016     -0.00000
     12       9.0974     -0.00000
     13       9.9837     -0.00000
     14      10.2898     -0.00000
     15      10.6504     -0.00000
     16      11.4117     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5625      2.00000
      2      -2.6589      2.00000
      3      -1.5713      2.00000
      4       0.4248      2.00000
      5       2.8400      2.00000
      6       3.1833      2.00000
      7       4.8081      2.00000
      8       5.4096      2.00000
      9       5.9233      2.00000
     10       6.7322      2.04295
     11       7.6610     -0.00018
     12       8.5058     -0.00000
     13       9.4187     -0.00000
     14      10.1910     -0.00000
     15      11.1182     -0.00000
     16      11.4878     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0266      2.00000
      2      -2.4511      2.00000
      3      -2.1149      2.00000
      4      -0.4981      2.00000
      5       3.3315      2.00000
      6       3.5822      2.00000
      7       4.6917      2.00000
      8       5.3317      2.00000
      9       5.4337      2.00000
     10       6.9258      1.89517
     11       7.2082      0.05061
     12       8.6755     -0.00000
     13       9.0677     -0.00000
     14       9.9446     -0.00000
     15      10.7854     -0.00000
     16      11.0888     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3061      2.00000
      2      -3.3061      2.00000
      3      -1.3795      2.00000
      4      -1.3795      2.00000
      5       3.9498      2.00000
      6       3.9498      2.00000
      7       4.3945      2.00000
      8       4.3945      2.00000
      9       6.1256      2.00000
     10       6.1256      2.00000
     11       7.9680     -0.00000
     12       7.9680     -0.00000
     13       9.7054     -0.00000
     14       9.7054     -0.00000
     15      10.5614     -0.00000
     16      10.5614     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6656      2.00000
      2      -2.7698      2.00000
      3      -1.4991      2.00000
      4       0.5174      2.00000
      5       2.7528      2.00000
      6       4.2314      2.00000
      7       4.5653      2.00000
      8       5.3892      2.00000
      9       5.7987      2.00000
     10       6.4899      2.00043
     11       8.3080     -0.00000
     12       8.5165     -0.00000
     13       9.3150     -0.00000
     14       9.9660     -0.00000
     15      10.4363     -0.00000
     16      11.1906     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5595      2.00000
      2      -2.6619      2.00000
      3      -1.5704      2.00000
      4       0.4447      2.00000
      5       2.8494      2.00000
      6       3.1816      2.00000
      7       4.7689      2.00000
      8       5.3994      2.00000
      9       5.9156      2.00000
     10       6.7273      2.04071
     11       7.6541     -0.00021
     12       8.4986     -0.00000
     13       9.4055     -0.00000
     14      10.1461     -0.00000
     15      11.1309     -0.00000
     16      11.5027     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2463      2.00000
      2      -2.3426      2.00000
      3      -1.8553      2.00000
      4       0.1448      2.00000
      5       2.4918      2.00000
      6       3.1308      2.00000
      7       4.1086      2.00000
      8       5.1573      2.00000
      9       5.2188      2.00000
     10       6.9974      1.49570
     11       7.3810     -0.04525
     12       9.1335     -0.00000
     13       9.6852     -0.00000
     14      10.5351     -0.00000
     15      11.2453     -0.00000
     16      12.0390     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7449      2.00000
      2      -2.4114      2.00000
      3      -1.8291      2.00000
      4      -0.4435      2.00000
      5       2.4549      2.00000
      6       3.5494      2.00000
      7       3.9762      2.00000
      8       4.1121      2.00000
      9       4.7297      2.00000
     10       5.7189      2.00000
     11       8.7126     -0.00000
     12      10.0886     -0.00000
     13      10.3501     -0.00000
     14      10.4912     -0.00000
     15      10.9360     -0.00000
     16      11.5778     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1002      2.00000
      2      -3.1002      2.00000
      3      -1.1634      2.00000
      4      -1.1634      2.00000
      5       2.9853      2.00000
      6       2.9853      2.00000
      7       4.1231      2.00000
      8       4.1231      2.00000
      9       4.7505      2.00000
     10       4.7505      2.00000
     11       9.8651     -0.00000
     12       9.8651     -0.00000
     13      10.4991     -0.00000
     14      10.4991     -0.00000
     15      11.1866     -0.00000
     16      11.1866     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1166      2.00000
      2      -2.4811      2.00000
      3      -2.2199      2.00000
      4      -0.5067      2.00000
      5       3.2705      2.00000
      6       4.6326      2.00000
      7       4.9126      2.00000
      8       5.3729      2.00000
      9       6.4897      2.00043
     10       6.9835      1.59179
     11       7.2396     -0.02372
     12       7.3182     -0.06951
     13       8.6346     -0.00000
     14       9.2114     -0.00000
     15       9.8738     -0.00000
     16      11.3008     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0201      2.00000
      2      -2.4505      2.00000
      3      -2.1203      2.00000
      4      -0.4720      2.00000
      5       3.3506      2.00000
      6       3.5832      2.00000
      7       4.6489      2.00000
      8       5.3059      2.00000
      9       5.4260      2.00000
     10       6.8963      1.98707
     11       7.1932      0.10159
     12       8.6587     -0.00000
     13       9.0216     -0.00000
     14       9.8962     -0.00000
     15      10.8315     -0.00000
     16      11.1227     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7415      2.00000
      2      -2.4120      2.00000
      3      -1.8317      2.00000
      4      -0.4262      2.00000
      5       2.4571      2.00000
      6       3.5583      2.00000
      7       3.9740      2.00000
      8       4.0722      2.00000
      9       4.7278      2.00000
     10       5.7110      2.00000
     11       8.6913     -0.00000
     12      10.0755     -0.00000
     13      10.2952     -0.00000
     14      10.5652     -0.00000
     15      10.8839     -0.00000
     16      11.6243     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3213      2.00000
      2      -2.5141      2.00000
      3      -1.3928      2.00000
      4      -0.5339      2.00000
      5       1.9032      2.00000
      6       2.7706      2.00000
      7       3.5338      2.00000
      8       3.9240      2.00000
      9       4.5284      2.00000
     10       4.6007      2.00000
     11       9.9209     -0.00000
     12      10.2303     -0.00000
     13      10.3316     -0.00000
     14      11.0170     -0.00000
     15      11.4569     -0.00000
     16      12.0039     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8556      2.00000
      2      -2.8556      2.00000
      3      -0.9001      2.00000
      4      -0.9001      2.00000
      5       2.0409      2.00000
      6       2.0409      2.00000
      7       3.7032      2.00000
      8       3.7032      2.00000
      9       4.3332      2.00000
     10       4.3332      2.00000
     11       9.9619     -0.00000
     12       9.9619     -0.00000
     13      11.0618     -0.00000
     14      11.0618     -0.00000
     15      11.6768     -0.00000
     16      11.6768     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4073      2.00000
      2      -3.3473      2.00000
      3      -1.4853      2.00000
      4      -1.4171      2.00000
      5       3.8815      2.00000
      6       3.9540      2.00000
      7       5.8004      2.00000
      8       5.8755      2.00000
      9       6.2438      2.00000
     10       6.2700      2.00000
     11       7.4072     -0.03364
     12       7.4890     -0.00958
     13       8.1454     -0.00000
     14       8.1878     -0.00000
     15      10.4889     -0.00000
     16      10.6018     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3302      2.00000
      2      -3.2725      2.00000
      3      -1.4039      2.00000
      4      -1.3380      2.00000
      5       3.9197      2.00000
      6       3.9847      2.00000
      7       4.3625      2.00000
      8       4.4133      2.00000
      9       6.0617      2.00000
     10       6.1224      2.00000
     11       7.9030     -0.00000
     12       7.9458     -0.00000
     13       9.6655     -0.00000
     14       9.7149     -0.00000
     15      10.5436     -0.00000
     16      10.6453     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1228      2.00000
      2      -3.0733      2.00000
      3      -1.1834      2.00000
      4      -1.1262      2.00000
      5       2.9639      2.00000
      6       3.0099      2.00000
      7       4.0756      2.00000
      8       4.1435      2.00000
      9       4.7106      2.00000
     10       4.7566      2.00000
     11       9.8130     -0.00000
     12       9.8438     -0.00000
     13      10.4443     -0.00000
     14      10.5144     -0.00000
     15      11.2356     -0.00000
     16      11.3106     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8714      2.00000
      2      -2.8402      2.00000
      3      -0.9129      2.00000
      4      -0.8762      2.00000
      5       2.0292      2.00000
      6       2.0586      2.00000
      7       3.6633      2.00000
      8       3.7024      2.00000
      9       4.3243      2.00000
     10       4.3471      2.00000
     11       9.9576     -0.00000
     12       9.9899     -0.00000
     13      11.0616     -0.00000
     14      11.1022     -0.00000
     15      11.6328     -0.00000
     16      11.6653     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7389      2.00000
      2      -2.7389      2.00000
      3      -0.7679      2.00000
      4      -0.7679      2.00000
      5       1.6938      2.00000
      6       1.6938      2.00000
      7       3.3237      2.00000
      8       3.3237      2.00000
      9       4.3950      2.00000
     10       4.3950      2.00000
     11       9.7270     -0.00000
     12       9.7270     -0.00000
     13      11.1596     -0.00000
     14      11.1596     -0.00000
     15      12.4010     -0.00000
     16      12.4010     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1265      2.00000
      2      -2.4667      2.00000
      3      -2.1955      2.00000
      4      -0.5435      2.00000
      5       3.2250      2.00000
      6       4.6926      2.00000
      7       4.9017      2.00000
      8       5.3703      2.00000
      9       6.5102      2.00073
     10       7.0014      1.46628
     11       7.2649     -0.05577
     12       7.3333     -0.06556
     13       8.5995     -0.00000
     14       9.1735     -0.00000
     15       9.9504     -0.00000
     16      11.1972     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0298      2.00000
      2      -2.4371      2.00000
      3      -2.0964      2.00000
      4      -0.5064      2.00000
      5       3.3064      2.00000
      6       3.5732      2.00000
      7       4.7218      2.00000
      8       5.3116      2.00000
      9       5.4426      2.00000
     10       6.8838      2.01417
     11       7.1551      0.28223
     12       8.6901     -0.00000
     13       9.0342     -0.00000
     14       9.9820     -0.00000
     15      10.7906     -0.00000
     16      11.0543     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7503      2.00000
      2      -2.4021      2.00000
      3      -1.8096      2.00000
      4      -0.4519      2.00000
      5       2.4521      2.00000
      6       3.5223      2.00000
      7       3.9835      2.00000
      8       4.0964      2.00000
      9       4.7560      2.00000
     10       5.6779      2.00000
     11       8.6761     -0.00000
     12      10.1351     -0.00000
     13      10.3038     -0.00000
     14      10.5812     -0.00000
     15      10.9067     -0.00000
     16      11.5467     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3283      2.00000
      2      -2.5107      2.00000
      3      -1.3750      2.00000
      4      -0.5427      2.00000
      5       1.9061      2.00000
      6       2.7862      2.00000
      7       3.5273      2.00000
      8       3.8766      2.00000
      9       4.5169      2.00000
     10       4.6139      2.00000
     11       9.9330     -0.00000
     12      10.2776     -0.00000
     13      10.3192     -0.00000
     14      11.0815     -0.00000
     15      11.4224     -0.00000
     16      11.9992     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8588      2.00000
      2      -2.8588      2.00000
      3      -0.8919      2.00000
      4      -0.8919      2.00000
      5       2.0517      2.00000
      6       2.0517      2.00000
      7       3.6672      2.00000
      8       3.6672      2.00000
      9       4.3358      2.00000
     10       4.3358      2.00000
     11       9.9974     -0.00000
     12       9.9974     -0.00000
     13      11.0961     -0.00000
     14      11.0961     -0.00000
     15      11.6467     -0.00000
     16      11.6467     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6723      2.00000
      2      -2.7533      2.00000
      3      -1.4844      2.00000
      4       0.4789      2.00000
      5       2.7214      2.00000
      6       4.2241      2.00000
      7       4.5525      2.00000
      8       5.4738      2.00000
      9       5.8123      2.00000
     10       6.4915      2.00045
     11       8.3282     -0.00000
     12       8.5270     -0.00000
     13       9.3836     -0.00000
     14       9.9253     -0.00000
     15      10.3850     -0.00000
     16      11.1635     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5661      2.00000
      2      -2.6456      2.00000
      3      -1.5579      2.00000
      4       0.4118      2.00000
      5       2.8187      2.00000
      6       3.1781      2.00000
      7       4.7904      2.00000
      8       5.4336      2.00000
      9       5.9091      2.00000
     10       6.7471      2.04983
     11       7.6794     -0.00010
     12       8.4528     -0.00000
     13       9.4551     -0.00000
     14      10.1698     -0.00000
     15      11.1210     -0.00000
     16      11.4721     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2526      2.00000
      2      -2.3272      2.00000
      3      -1.8489      2.00000
      4       0.1280      2.00000
      5       2.4969      2.00000
      6       3.1019      2.00000
      7       4.0970      2.00000
      8       5.1891      2.00000
      9       5.2375      2.00000
     10       6.9520      1.77815
     11       7.3621     -0.05395
     12       9.1760     -0.00000
     13       9.7378     -0.00000
     14      10.5556     -0.00000
     15      11.2401     -0.00000
     16      11.9929     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7504      2.00000
      2      -2.4113      2.00000
      3      -1.8156      2.00000
      4      -0.4435      2.00000
      5       2.4685      2.00000
      6       3.5283      2.00000
      7       3.9900      2.00000
      8       4.0694      2.00000
      9       4.7483      2.00000
     10       5.6789      2.00000
     11       8.6889     -0.00000
     12      10.1361     -0.00000
     13      10.3956     -0.00000
     14      10.5457     -0.00000
     15      10.9051     -0.00000
     16      11.5820     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1038      2.00000
      2      -3.1038      2.00000
      3      -1.1541      2.00000
      4      -1.1541      2.00000
      5       3.0040      2.00000
      6       3.0040      2.00000
      7       4.0896      2.00000
      8       4.0896      2.00000
      9       4.7313      2.00000
     10       4.7313      2.00000
     11       9.8468     -0.00000
     12       9.8468     -0.00000
     13      10.5311     -0.00000
     14      10.5311     -0.00000
     15      11.2408     -0.00000
     16      11.2408     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0045      2.00000
      2      -3.0942      2.00000
      3      -0.6083      2.00000
      4       1.4269      2.00000
      5       2.4132      2.00000
      6       3.8124      2.00000
      7       3.9802      2.00000
      8       5.3852      2.00000
      9       5.5269      2.00000
     10       6.2849      2.00000
     11       8.9946     -0.00000
     12       9.6816     -0.00000
     13       9.7924     -0.00000
     14       9.9026     -0.00000
     15      11.2492     -0.00000
     16      11.4344     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8941      2.00000
      2      -2.9828      2.00000
      3      -0.8717      2.00000
      4       1.1494      2.00000
      5       2.5172      2.00000
      6       3.2756      2.00000
      7       4.8099      2.00000
      8       4.8794      2.00000
      9       5.8858      2.00000
     10       6.6767      2.02104
     11       8.2204     -0.00000
     12       9.1312     -0.00000
     13       9.9314     -0.00000
     14      10.2767     -0.00000
     15      10.6477     -0.00000
     16      11.4210     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5657      2.00000
      2      -2.6510      2.00000
      3      -1.5689      2.00000
      4       0.4188      2.00000
      5       2.8252      2.00000
      6       3.1984      2.00000
      7       4.7605      2.00000
      8       5.4413      2.00000
      9       5.9049      2.00000
     10       6.7551      2.05350
     11       7.7014     -0.00005
     12       8.4529     -0.00000
     13       9.4502     -0.00000
     14      10.1609     -0.00000
     15      11.1549     -0.00000
     16      11.4902     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0295      2.00000
      2      -2.4519      2.00000
      3      -2.1078      2.00000
      4      -0.4961      2.00000
      5       3.3185      2.00000
      6       3.6031      2.00000
      7       4.6686      2.00000
      8       5.3118      2.00000
      9       5.4566      2.00000
     10       6.9004      1.97665
     11       7.1559      0.27773
     12       8.7321     -0.00000
     13       9.0450     -0.00000
     14       9.9613     -0.00000
     15      10.8487     -0.00000
     16      11.1200     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -3.3083      2.00000
      3      -1.3740      2.00000
      4      -1.3740      2.00000
      5       3.9425      2.00000
      6       3.9425      2.00000
      7       4.4119      2.00000
      8       4.4119      2.00000
      9       6.0807      2.00000
     10       6.0807      2.00000
     11       7.9404     -0.00000
     12       7.9404     -0.00000
     13       9.7696     -0.00000
     14       9.7696     -0.00000
     15      10.5785     -0.00000
     16      10.5785     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6818      2.00000
      2      -4.0000      2.00000
      3       0.2320      2.00000
      4       0.9683      2.00000
      5       4.0696      2.00000
      6       4.0848      2.00000
      7       4.1057      2.00000
      8       4.6478      2.00000
      9       4.6493      2.00000
     10       6.3977      2.00003
     11       8.4027     -0.00000
     12       9.8055     -0.00000
     13      10.4698     -0.00000
     14      10.7144     -0.00000
     15      10.8206     -0.00000
     16      10.8332     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5701      2.00000
      2      -3.8880      2.00000
      3      -0.1698      2.00000
      4       0.5531      2.00000
      5       4.2066      2.00000
      6       4.2262      2.00000
      7       4.3500      2.00000
      8       4.7951      2.00000
      9       4.9487      2.00000
     10       6.5026      2.00060
     11       8.1566     -0.00000
     12      10.0598     -0.00000
     13      10.2027     -0.00000
     14      10.2125     -0.00000
     15      10.5233     -0.00000
     16      10.6552     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2372      2.00000
      2      -3.5544      2.00000
      3      -1.0587      2.00000
      4      -0.3538      2.00000
      5       4.5235      2.00000
      6       4.6318      2.00000
      7       4.9480      2.00000
      8       5.2463      2.00000
      9       5.5718      2.00000
     10       6.8050      2.07031
     11       7.5394     -0.00355
     12       8.7310     -0.00000
     13       9.0236     -0.00000
     14       9.3440     -0.00000
     15       9.6822     -0.00000
     16       9.7600     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6910      2.00000
      2      -3.0064      2.00000
      3      -2.0452      2.00000
      4      -1.3513      2.00000
      5       5.0248      2.00000
      6       5.2878      2.00000
      7       5.6821      2.00000
      8       5.9678      2.00000
      9       6.1408      2.00000
     10       6.9619      1.72466
     11       7.1711      0.19732
     12       7.4228     -0.02747
     13       7.9447     -0.00000
     14       8.0564     -0.00000
     15       8.5061     -0.00000
     16       8.9446     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9485      2.00000
      2      -2.9485      2.00000
      3      -2.2606      2.00000
      4      -2.2606      2.00000
      5       5.6225      2.00000
      6       5.6225      2.00000
      7       6.3196      2.00000
      8       6.3196      2.00000
      9       6.5617      2.00246
     10       6.5617      2.00246
     11       6.9077      1.95644
     12       6.9077      1.95644
     13       7.4842     -0.01044
     14       7.4842     -0.01044
     15       8.1707     -0.00000
     16       8.1707     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5663      2.00000
      2      -3.8920      2.00000
      3      -0.1760      2.00000
      4       0.5722      2.00000
      5       4.2122      2.00000
      6       4.2216      2.00000
      7       4.3647      2.00000
      8       4.7855      2.00000
      9       4.9215      2.00000
     10       6.4895      2.00043
     11       8.1406     -0.00000
     12      10.0552     -0.00000
     13      10.1653     -0.00000
     14      10.2977     -0.00000
     15      10.4844     -0.00000
     16      10.6865     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4558      2.00000
      2      -3.7812      2.00000
      3      -0.4366      2.00000
      4       0.2987      2.00000
      5       3.6470      2.00000
      6       4.2413      2.00000
      7       4.3261      2.00000
      8       5.2690      2.00000
      9       5.7989      2.00000
     10       6.5893      2.00443
     11       7.9810     -0.00000
     12       8.6298     -0.00000
     13       9.3085     -0.00000
     14      10.2749     -0.00000
     15      10.6877     -0.00000
     16      11.0479     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1273      2.00000
      2      -3.4513      2.00000
      3      -1.1306      2.00000
      4      -0.4193      2.00000
      5       3.5636      2.00000
      6       4.1904      2.00000
      7       4.6304      2.00000
      8       6.2942      2.00000
      9       6.6737      2.02009
     10       6.8097      2.07077
     11       7.2386     -0.02184
     12       7.6220     -0.00051
     13       7.8668     -0.00000
     14       9.7200     -0.00000
     15      10.6011     -0.00000
     16      11.1483     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5909      2.00000
      2      -2.9121      2.00000
      3      -2.0127      2.00000
      4      -1.3188      2.00000
      5       3.9713      2.00000
      6       4.6175      2.00000
      7       5.0902      2.00000
      8       5.8385      2.00000
      9       6.5071      2.00067
     10       6.5571      2.00222
     11       7.3016     -0.07087
     12       7.4733     -0.01263
     13       8.0388     -0.00000
     14       8.9901     -0.00000
     15       9.5472     -0.00000
     16      10.1003     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8693      2.00000
      2      -2.8693      2.00000
      3      -2.1853      2.00000
      4      -2.1853      2.00000
      5       4.7329      2.00000
      6       4.7329      2.00000
      7       5.3337      2.00000
      8       5.3337      2.00000
      9       5.9305      2.00000
     10       5.9305      2.00000
     11       7.9684     -0.00000
     12       7.9684     -0.00000
     13       8.5840     -0.00000
     14       8.5840     -0.00000
     15       9.0232     -0.00000
     16       9.0232     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2290      2.00000
      2      -3.5614      2.00000
      3      -1.0644      2.00000
      4      -0.3255      2.00000
      5       4.5489      2.00000
      6       4.6306      2.00000
      7       4.9659      2.00000
      8       5.1995      2.00000
      9       5.5163      2.00000
     10       6.7813      2.06433
     11       7.5212     -0.00517
     12       8.7015     -0.00000
     13       8.9929     -0.00000
     14       9.3441     -0.00000
     15       9.6983     -0.00000
     16       9.8449     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1228      2.00000
      2      -3.4545      2.00000
      3      -1.1344      2.00000
      4      -0.3996      2.00000
      5       3.5714      2.00000
      6       4.1589      2.00000
      7       4.6430      2.00000
      8       6.2635      2.00000
      9       6.6637      2.01721
     10       6.7994      2.06939
     11       7.2331     -0.01161
     12       7.6147     -0.00061
     13       7.8557     -0.00000
     14       9.7770     -0.00000
     15      10.5428     -0.00000
     16      11.1840     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8092      2.00000
      2      -3.1386      2.00000
      3      -1.4166      2.00000
      4      -0.6966      2.00000
      5       2.8740      2.00000
      6       3.4817      2.00000
      7       4.8925      2.00000
      8       5.6257      2.00000
      9       6.3182      2.00000
     10       6.9342      1.86141
     11       7.2540     -0.04453
     12       7.7381     -0.00002
     13       8.5471     -0.00000
     14       9.5411     -0.00000
     15      11.6457     -0.00000
     16      12.0411     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3072      2.00000
      2      -2.6318      2.00000
      3      -1.9719      2.00000
      4      -1.2722      2.00000
      5       2.8408      2.00000
      6       3.4743      2.00000
      7       4.3195      2.00000
      8       4.9252      2.00000
      9       5.5308      2.00000
     10       6.5597      2.00235
     11       7.6917     -0.00007
     12       8.6496     -0.00000
     13       9.4305     -0.00000
     14       9.8047     -0.00000
     15      11.3453     -0.00000
     16      11.8584     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6614      2.00000
      2      -2.6614      2.00000
      3      -1.9771      2.00000
      4      -1.9771      2.00000
      5       3.3792      2.00000
      6       3.3792      2.00000
      7       4.0289      2.00000
      8       4.0289      2.00000
      9       6.0102      2.00000
     10       6.0102      2.00000
     11       8.2504     -0.00000
     12       8.2504     -0.00000
     13      10.3844     -0.00000
     14      10.3844     -0.00000
     15      10.9150     -0.00000
     16      10.9150     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6779      2.00000
      2      -3.0157      2.00000
      3      -2.0503      2.00000
      4      -1.3232      2.00000
      5       5.0622      2.00000
      6       5.3154      2.00000
      7       5.6849      2.00000
      8       5.8814      2.00000
      9       6.0688      2.00000
     10       6.9521      1.77725
     11       7.1653      0.22685
     12       7.3778     -0.04676
     13       7.8970     -0.00000
     14       8.0142     -0.00000
     15       8.5468     -0.00000
     16       9.0288     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5813      2.00000
      2      -2.9178      2.00000
      3      -2.0187      2.00000
      4      -1.2921      2.00000
      5       3.9865      2.00000
      6       4.5664      2.00000
      7       5.1147      2.00000
      8       5.8339      2.00000
      9       6.4713      2.00026
     10       6.5293      2.00116
     11       7.2728     -0.06173
     12       7.4455     -0.01978
     13       8.0198     -0.00000
     14       9.0729     -0.00000
     15       9.4738     -0.00000
     16      10.1422     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3021      2.00000
      2      -2.6346      2.00000
      3      -1.9771      2.00000
      4      -1.2547      2.00000
      5       2.8509      2.00000
      6       3.4440      2.00000
      7       4.3183      2.00000
      8       4.9199      2.00000
      9       5.5402      2.00000
     10       6.5344      2.00131
     11       7.6789     -0.00011
     12       8.6562     -0.00000
     13       9.4274     -0.00000
     14       9.8168     -0.00000
     15      11.2816     -0.00000
     16      11.8859     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8811      2.00000
      2      -2.2052      2.00000
      3      -2.0753      2.00000
      4      -1.3660      2.00000
      5       2.2891      2.00000
      6       2.8970      2.00000
      7       3.1667      2.00000
      8       3.8113      2.00000
      9       5.8149      2.00000
     10       6.4438      2.00012
     11       8.0462     -0.00000
     12       8.7328     -0.00000
     13      10.8685     -0.00000
     14      11.4168     -0.00000
     15      11.5886     -0.00000
     16      12.2446     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4152      2.00000
      2      -2.4152      2.00000
      3      -1.7247      2.00000
      4      -1.7247      2.00000
      5       2.4296      2.00000
      6       2.4296      2.00000
      7       3.0599      2.00000
      8       3.0599      2.00000
      9       6.1782      2.00000
     10       6.1782      2.00000
     11       8.4450     -0.00000
     12       8.4450     -0.00000
     13      11.6448     -0.00000
     14      11.6448     -0.00000
     15      12.0633     -0.00000
     16      12.0633     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9739      2.00000
      2      -2.9100      2.00000
      3      -2.2879      2.00000
      4      -2.2203      2.00000
      5       5.6057      2.00000
      6       5.6914      2.00000
      7       6.1986      2.00000
      8       6.2778      2.00000
      9       6.6275      2.00929
     10       6.6470      2.01309
     11       6.7914      2.06752
     12       6.8736      2.03172
     13       7.4061     -0.03410
     14       7.4339     -0.02350
     15       8.1699     -0.00000
     16       8.2704     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8964      2.00000
      2      -2.8349      2.00000
      3      -2.2091      2.00000
      4      -2.1439      2.00000
      5       4.7152      2.00000
      6       4.7732      2.00000
      7       5.2660      2.00000
      8       5.3240      2.00000
      9       5.8861      2.00000
     10       5.9543      2.00000
     11       7.9221     -0.00000
     12       7.9783     -0.00000
     13       8.5070     -0.00000
     14       8.5778     -0.00000
     15       9.0283     -0.00000
     16       9.0859     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6875      2.00000
      2      -2.6346      2.00000
      3      -1.9964      2.00000
      4      -1.9402      2.00000
      5       3.3639      2.00000
      6       3.4139      2.00000
      7       3.9707      2.00000
      8       4.0246      2.00000
      9       5.9663      2.00000
     10       6.0397      2.00000
     11       8.2214     -0.00000
     12       8.3058     -0.00000
     13      10.3054     -0.00000
     14      10.3556     -0.00000
     15      10.9078     -0.00000
     16      10.9630     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4335      2.00000
      2      -2.4001      2.00000
      3      -1.7369      2.00000
      4      -1.7012      2.00000
      5       2.4213      2.00000
      6       2.4532      2.00000
      7       3.0266      2.00000
      8       3.0610      2.00000
      9       6.1488      2.00000
     10       6.1937      2.00000
     11       8.4303     -0.00000
     12       8.4829     -0.00000
     13      11.6529     -0.00000
     14      11.6984     -0.00000
     15      12.0116     -0.00000
     16      12.0468     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2988      2.00000
      2      -2.2988      2.00000
      3      -1.5982      2.00000
      4      -1.5982      2.00000
      5       2.0819      2.00000
      6       2.0819      2.00000
      7       2.6842      2.00000
      8       2.6842      2.00000
      9       6.2506      2.00000
     10       6.2506      2.00000
     11       8.5406     -0.00000
     12       8.5406     -0.00000
     13      11.3998     -0.00000
     14      11.3998     -0.00000
     15      12.7965      0.00000
     16      12.7965      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6969      2.00000
      2      -2.9900      2.00000
      3      -2.0222      2.00000
      4      -1.3615      2.00000
      5       4.9961      2.00000
      6       5.2951      2.00000
      7       5.6602      2.00000
      8       5.9069      2.00000
      9       6.1378      2.00000
     10       7.0119      1.38742
     11       7.2146      0.03194
     12       7.4111     -0.03202
     13       7.9675     -0.00000
     14       7.9717     -0.00000
     15       8.4928     -0.00000
     16       8.9148     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5998      2.00000
      2      -2.8926      2.00000
      3      -1.9925      2.00000
      4      -1.3279      2.00000
      5       3.9690      2.00000
      6       4.5918      2.00000
      7       5.0559      2.00000
      8       5.8564      2.00000
      9       6.4788      2.00032
     10       6.5560      2.00216
     11       7.2617     -0.05284
     12       7.5161     -0.00573
     13       8.0519     -0.00000
     14       8.9717     -0.00000
     15       9.5138     -0.00000
     16      10.0939     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3192      2.00000
      2      -2.6114      2.00000
      3      -1.9578      2.00000
      4      -1.2812      2.00000
      5       2.8425      2.00000
      6       3.4563      2.00000
      7       4.3514      2.00000
      8       4.8664      2.00000
      9       5.4913      2.00000
     10       6.5937      2.00484
     11       7.7494     -0.00001
     12       8.6147     -0.00000
     13       9.3565     -0.00000
     14       9.8674     -0.00000
     15      11.3109     -0.00000
     16      11.8580     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8947      2.00000
      2      -2.1867      2.00000
      3      -2.0686      2.00000
      4      -1.3751      2.00000
      5       2.2951      2.00000
      6       2.8892      2.00000
      7       3.1954      2.00000
      8       3.7713      2.00000
      9       5.7729      2.00000
     10       6.4664      2.00023
     11       8.1004     -0.00000
     12       8.7102     -0.00000
     13      10.8187     -0.00000
     14      11.4745     -0.00000
     15      11.6116     -0.00000
     16      12.3380     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4213      2.00000
      2      -2.4213      2.00000
      3      -1.7163      2.00000
      4      -1.7163      2.00000
      5       2.4497      2.00000
      6       2.4497      2.00000
      7       3.0324      2.00000
      8       3.0324      2.00000
      9       6.1622      2.00000
     10       6.1622      2.00000
     11       8.4678     -0.00000
     12       8.4678     -0.00000
     13      11.7092     -0.00000
     14      11.7092     -0.00000
     15      12.0191     -0.00000
     16      12.0191     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2420      2.00000
      2      -3.5438      2.00000
      3      -1.0360      2.00000
      4      -0.3647      2.00000
      5       4.5024      2.00000
      6       4.6170      2.00000
      7       4.9438      2.00000
      8       5.2164      2.00000
      9       5.5554      2.00000
     10       6.8321      2.06811
     11       7.6005     -0.00087
     12       8.7396     -0.00000
     13       9.0419     -0.00000
     14       9.2953     -0.00000
     15       9.6384     -0.00000
     16       9.7387     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1355      2.00000
      2      -3.4372      2.00000
      3      -1.1102      2.00000
      4      -0.4330      2.00000
      5       3.5661      2.00000
      6       4.1670      2.00000
      7       4.5982      2.00000
      8       6.2348      2.00000
      9       6.7186      2.03687
     10       6.8323      2.06805
     11       7.2946     -0.07018
     12       7.6688     -0.00014
     13       7.8050     -0.00000
     14       9.6853     -0.00000
     15      10.5753     -0.00000
     16      11.1437     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8213      2.00000
      2      -3.1223      2.00000
      3      -1.4041      2.00000
      4      -0.7138      2.00000
      5       2.8846      2.00000
      6       3.4679      2.00000
      7       4.8548      2.00000
      8       5.6540      2.00000
      9       6.2737      2.00000
     10       6.9712      1.67049
     11       7.3041     -0.07092
     12       7.7115     -0.00004
     13       8.5926     -0.00000
     14       9.4902     -0.00000
     15      11.6361     -0.00000
     16      12.0834     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3176      2.00000
      2      -2.6176      2.00000
      3      -1.9717      2.00000
      4      -1.2724      2.00000
      5       2.8665      2.00000
      6       3.4395      2.00000
      7       4.3591      2.00000
      8       4.8679      2.00000
      9       5.5006      2.00000
     10       6.5654      2.00266
     11       7.7361     -0.00002
     12       8.6439     -0.00000
     13       9.3787     -0.00000
     14       9.8741     -0.00000
     15      11.2939     -0.00000
     16      11.9222     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6685      2.00000
      2      -2.6685      2.00000
      3      -1.9675      2.00000
      4      -1.9675      2.00000
      5       3.4140      2.00000
      6       3.4140      2.00000
      7       3.9811      2.00000
      8       3.9811      2.00000
      9       5.9911      2.00000
     10       5.9911      2.00000
     11       8.2790     -0.00000
     12       8.2790     -0.00000
     13      10.3249     -0.00000
     14      10.3249     -0.00000
     15      10.9898     -0.00000
     16      10.9898     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5729      2.00000
      2      -3.8831      2.00000
      3      -0.1551      2.00000
      4       0.5429      2.00000
      5       4.1977      2.00000
      6       4.2055      2.00000
      7       4.3494      2.00000
      8       4.7940      2.00000
      9       4.9467      2.00000
     10       6.5165      2.00085
     11       8.1923     -0.00000
     12      10.0909     -0.00000
     13      10.1909     -0.00000
     14      10.2842     -0.00000
     15      10.4164     -0.00000
     16      10.6406     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4623      2.00000
      2      -3.7724      2.00000
      3      -0.4219      2.00000
      4       0.2782      2.00000
      5       3.6579      2.00000
      6       4.2270      2.00000
      7       4.3027      2.00000
      8       5.2402      2.00000
      9       5.8412      2.00000
     10       6.6149      2.00734
     11       8.0202     -0.00000
     12       8.6793     -0.00000
     13       9.2469     -0.00000
     14      10.2254     -0.00000
     15      10.6583     -0.00000
     16      11.0434     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1335      2.00000
      2      -3.4429      2.00000
      3      -1.1260      2.00000
      4      -0.4255      2.00000
      5       3.5927      2.00000
      6       4.1514      2.00000
      7       4.6083      2.00000
      8       6.2514      2.00000
      9       6.7301      2.04201
     10       6.8223      2.07038
     11       7.2998     -0.07077
     12       7.6391     -0.00032
     13       7.8075     -0.00000
     14       9.6992     -0.00000
     15      10.5523     -0.00000
     16      11.2110     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5964      2.00000
      2      -2.9045      2.00000
      3      -2.0141      2.00000
      4      -1.3168      2.00000
      5       4.0108      2.00000
      6       4.5639      2.00000
      7       5.0736      2.00000
      8       5.8727      2.00000
      9       6.4798      2.00033
     10       6.5348      2.00132
     11       7.2624     -0.05348
     12       7.4968     -0.00830
     13       8.0972     -0.00000
     14       8.9902     -0.00000
     15       9.4877     -0.00000
     16      10.1761     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8736      2.00000
      2      -2.8736      2.00000
      3      -2.1795      2.00000
      4      -2.1795      2.00000
      5       4.7782      2.00000
      6       4.7782      2.00000
      7       5.2733      2.00000
      8       5.2733      2.00000
      9       5.9183      2.00000
     10       5.9183      2.00000
     11       7.9771     -0.00000
     12       7.9771     -0.00000
     13       8.5338     -0.00000
     14       8.5338     -0.00000
     15       9.0995     -0.00000
     16       9.0995     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.630 -67.067   0.004  -0.001  -0.000   0.006  -0.002  -0.000
-67.067 115.920  -0.006   0.002   0.000  -0.010   0.004   0.000
  0.004  -0.006   9.161  -0.000  -0.000  14.588  -0.000  -0.000
 -0.001   0.002  -0.000   9.161   0.000  -0.000  14.588   0.000
 -0.000   0.000  -0.000   0.000   9.161  -0.000   0.000  14.588
  0.006  -0.010  14.588  -0.000  -0.000  23.241  -0.000  -0.000
 -0.002   0.004  -0.000  14.588   0.000  -0.000  23.240   0.000
 -0.000   0.000  -0.000   0.000  14.588  -0.000   0.000  23.241
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.019   0.005   0.000   0.005  -0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.006  -0.003   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.019   0.006   2.578  -0.002   0.000  -0.648   0.003   0.000   0.000  -0.001   0.005   0.000  -0.002
  0.005  -0.003  -0.002   2.630   0.000   0.003  -0.667   0.000   0.000   0.018  -0.006   0.000  -0.002
  0.000   0.000   0.000   0.000   2.580  -0.000   0.000  -0.648   0.005   0.000   0.000  -0.004   0.000
  0.005  -0.001  -0.648   0.003   0.000   0.192  -0.001   0.000   0.000   0.000  -0.001   0.000   0.000
 -0.001   0.001   0.003  -0.667   0.000  -0.001   0.200   0.000   0.000  -0.004   0.002   0.000   0.000
  0.000   0.000   0.000   0.000  -0.648   0.000   0.000   0.193  -0.002   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.005   0.000   0.000  -0.002   0.023   0.000   0.000  -0.002   0.000
 -0.000  -0.000  -0.001   0.018   0.000   0.000  -0.004   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.005  -0.006   0.000  -0.001   0.002   0.000   0.000   0.003   0.023  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.001  -0.002   0.000  -0.000   0.005   0.000
 -0.000   0.000  -0.002  -0.002   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0351: real time    0.0351
    STRESS:  cpu time    0.1110: real time    0.1111
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96235    -7.96235    -7.96235
  Ewald    -220.85189  -221.12840  -216.10268    -0.00000    -0.17251     0.00000
  Hartree     6.59981     6.52645     7.57606    -0.00000     0.00288    -0.00000
  E(xc)     -80.02151   -80.01915   -80.09030     0.00000    -0.01271    -0.00000
  Local     -94.03844   -93.62309  -100.06790    -0.00000     0.03381    -0.00000
  n-local   330.05727   329.99725   330.89728    -0.44215     0.10383    -1.75190
  augment   -68.28426   -68.27018   -68.38627     0.00000    -0.04432    -0.00000
  Kinetic   134.26771   134.22790   134.61880     0.68945     0.26867     0.05726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23366    -0.25157     0.48264     0.00000     0.17964     0.00000
  in kB      -3.12587    -3.36541     6.45673     0.00000     2.40326     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.76
      direct lattice vectors                 reciprocal lattice vectors
     4.411947490  0.000000000  0.000000000     0.226657276  0.000000000  0.000000000
     0.000000000  4.376757621 -0.461834058     0.000000000  0.226152743 -0.022051772
     0.000000000  0.598600481  6.138968735     0.000000000  0.017013450  0.161234856

  length of vectors
     4.411947490  4.401056461  6.168083954     0.226657276  0.227225315  0.162129998


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.319E-13 0.715E+00 -.832E+00   -.183E-14 -.131E+01 0.104E+01   -.867E-18 0.632E+00 -.210E+00   0.404E-15 0.835E-04 -.594E-04
   -.187E-13 0.851E-01 -.509E+00   0.118E-14 -.467E+00 0.539E+00   0.000E+00 0.456E+00 0.291E-02   -.133E-15 -.547E-04 -.176E-05
   -.285E-13 -.851E-01 0.509E+00   -.367E-14 0.467E+00 -.539E+00   0.000E+00 -.456E+00 -.291E-02   0.240E-15 0.547E-04 0.176E-05
   -.175E-13 -.715E+00 0.832E+00   0.481E-14 0.131E+01 -.104E+01   0.867E-18 -.632E+00 0.210E+00   -.306E-15 -.835E-04 0.594E-04
 -----------------------------------------------------------------------------------------------
   -.967E-13 0.149E-05 0.150E-04   0.491E-15 -.666E-15 0.222E-15   0.000E+00 0.111E-15 -.278E-16   0.204E-15 -.474E-10 -.147E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30896      3.61999      4.28131         0.000000      0.034982     -0.004279
      1.10299      1.41745      4.48142         0.000000      0.074218      0.032370
      3.30896      3.55790      1.19572         0.000000     -0.074218     -0.032370
      1.10299      1.35537      1.39582        -0.000000     -0.034982      0.004279
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36547384 eV

  energy  without entropy=      -16.37368331  energy(sigma->0) =      -16.36821033
 
 d Force = 0.2120250E-02[ 0.192E-02, 0.232E-02]  d Energy = 0.3492756E-02-0.137E-02
 d Force =-0.1186380E-01[-0.152E-01,-0.849E-02]  d Ewald  =-0.1635189E-01 0.449E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0029
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0483: real time    0.0570
     LOOP+:  cpu time    4.5619: real time    4.6508


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0089
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9110: real time    0.9120
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9259: real time    0.9329

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.3520035E-02  (-0.3433143E-01)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1827317 magnetization 

 Broyden mixing:
  rms(total) = 0.14148E-01    rms(broyden)= 0.14147E-01
  rms(prec ) = 0.25124E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96209413
  Ewald energy   TEWEN  =      -658.03777706
  -Hartree energ DENC   =       -20.72786130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49410579
  PAW double counting   =      1137.21811102     -921.59241413
  entropy T*S    EENTRO =         0.00770265
  eigenvalues    EBANDS =        38.41666162
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36899356 eV

  energy without entropy =      -16.37669621  energy(sigma->0) =      -16.37156111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9767: real time    0.9782
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    1.0023

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.1109503E-02  (-0.1457767E-02)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1833825 magnetization 

 Broyden mixing:
  rms(total) = 0.77868E-02    rms(broyden)= 0.77867E-02
  rms(prec ) = 0.14528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3275
  1.3275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96209413
  Ewald energy   TEWEN  =      -658.03777706
  -Hartree energ DENC   =       -20.72616335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49415734
  PAW double counting   =      1138.18931833     -922.56366437
  entropy T*S    EENTRO =         0.00773026
  eigenvalues    EBANDS =        38.41392104
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37010306 eV

  energy without entropy =      -16.37783332  energy(sigma->0) =      -16.37267981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9465: real time    0.9477
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9603: real time    0.9701

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.1079565E-03  (-0.3088122E-04)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1833244 magnetization 

 Broyden mixing:
  rms(total) = 0.32011E-02    rms(broyden)= 0.32011E-02
  rms(prec ) = 0.55574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7172
  1.0528  2.3815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96209413
  Ewald energy   TEWEN  =      -658.03777706
  -Hartree energ DENC   =       -20.72758458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49455695
  PAW double counting   =      1138.06058779     -922.43526504
  entropy T*S    EENTRO =         0.00775372
  eigenvalues    EBANDS =        38.41615759
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36999510 eV

  energy without entropy =      -16.37774882  energy(sigma->0) =      -16.37257968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.9546: real time    0.9562
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9685: real time    0.9791

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.6053551E-05  (-0.5690421E-05)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1832952 magnetization 

 Broyden mixing:
  rms(total) = 0.71954E-03    rms(broyden)= 0.71954E-03
  rms(prec ) = 0.10621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6915
  2.5398  1.0148  1.5199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96209413
  Ewald energy   TEWEN  =      -658.03777706
  -Hartree energ DENC   =       -20.72856987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49473549
  PAW double counting   =      1137.94534100     -922.32016358
  entropy T*S    EENTRO =         0.00776443
  eigenvalues    EBANDS =        38.41746210
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36998905 eV

  energy without entropy =      -16.37775348  energy(sigma->0) =      -16.37257719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0113: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6614: real time    0.6632
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6754: real time    0.6775

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.8250477E-06  (-0.3402780E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1832952 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96209413
  Ewald energy   TEWEN  =      -658.03777706
  -Hartree energ DENC   =       -20.72865066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49472801
  PAW double counting   =      1137.93339836     -922.30818576
  entropy T*S    EENTRO =         0.00776321
  eigenvalues    EBANDS =        38.41750062
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36998987 eV

  energy without entropy =      -16.37775309  energy(sigma->0) =      -16.37257761


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8526       2 -85.8501       3 -85.8501       4 -85.8526
 
 
 
 E-fermi :   7.0619     XC(G=0):  -9.6091     alpha+bet :-11.9562


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2633      2.00000
      2      -2.8062      2.00000
      3      -0.3512      2.00000
      4       1.5425      2.00000
      5       2.4638      2.00000
      6       3.5157      2.00000
      7       3.6818      2.00000
      8       5.4642      2.00000
      9       5.4705      2.00000
     10       5.5086      2.00000
     11       9.3078     -0.00000
     12      10.2952     -0.00000
     13      10.3266     -0.00000
     14      10.4663     -0.00000
     15      11.7525     -0.00000
     16      11.9226     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1518      2.00000
      2      -2.6932      2.00000
      3      -0.7542      2.00000
      4       1.6476      2.00000
      5       1.9731      2.00000
      6       3.7858      2.00000
      7       3.8061      2.00000
      8       5.2447      2.00000
      9       5.6606      2.00000
     10       5.9151      2.00000
     11       9.5439     -0.00000
     12       9.6801     -0.00000
     13       9.7596     -0.00000
     14      10.5734     -0.00000
     15      11.5402     -0.00000
     16      11.6853     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8196      2.00000
      2      -2.3559      2.00000
      3      -1.6443      2.00000
      4       0.9605      2.00000
      5       1.9656      2.00000
      6       4.1736      2.00000
      7       4.4430      2.00000
      8       4.6644      2.00000
      9       6.1070      2.00000
     10       6.7555      2.05241
     11       8.2122     -0.00000
     12       8.4625     -0.00000
     13      10.2605     -0.00000
     14      10.8204     -0.00000
     15      10.8870     -0.00000
     16      11.0139     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2743      2.00000
      2      -2.6307      2.00000
      3      -1.7998      2.00000
      4      -0.0967      2.00000
      5       2.4725      2.00000
      6       3.9062      2.00000
      7       4.8397      2.00000
      8       5.2287      2.00000
      9       6.8203      2.07083
     10       6.9013      1.98159
     11       7.2415     -0.02207
     12       7.6609     -0.00019
     13       8.9454     -0.00000
     14       9.6947     -0.00000
     15      11.3788     -0.00000
     16      12.0077     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5329      2.00000
      2      -3.5329      2.00000
      3      -1.0376      2.00000
      4      -1.0376      2.00000
      5       3.1395      2.00000
      6       3.1395      2.00000
      7       5.7574      2.00000
      8       5.7574      2.00000
      9       6.1575      2.00000
     10       6.1575      2.00000
     11       7.7766     -0.00001
     12       7.7766     -0.00001
     13       8.6317     -0.00000
     14       8.6317     -0.00000
     15      11.9674     -0.00000
     16      11.9674     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1505      2.00000
      2      -2.6919      2.00000
      3      -0.7420      2.00000
      4       1.6491      2.00000
      5       1.9904      2.00000
      6       3.6554      2.00000
      7       3.9020      2.00000
      8       5.2516      2.00000
      9       5.6152      2.00000
     10       5.9230      2.00000
     11       9.5562     -0.00000
     12       9.6312     -0.00000
     13       9.7943     -0.00000
     14      10.5738     -0.00000
     15      11.5513     -0.00000
     16      11.5691     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0402      2.00000
      2      -2.5798      2.00000
      3      -1.0090      2.00000
      4       1.6707      2.00000
      5       1.7649      2.00000
      6       3.1582      2.00000
      7       4.7502      2.00000
      8       5.0772      2.00000
      9       5.1129      2.00000
     10       6.8478      2.06195
     11       8.0994     -0.00000
     12      10.1752     -0.00000
     13      10.2830     -0.00000
     14      10.5298     -0.00000
     15      10.6764     -0.00000
     16      11.0302     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7122      2.00000
      2      -2.2457      2.00000
      3      -1.7119      2.00000
      4       0.8979      2.00000
      5       2.0635      2.00000
      6       3.0797      2.00000
      7       4.5917      2.00000
      8       5.1072      2.00000
      9       5.7917      2.00000
     10       6.6248      2.00839
     11       7.9845     -0.00000
     12       8.8386     -0.00000
     13      10.0591     -0.00000
     14      10.7409     -0.00000
     15      10.9729     -0.00000
     16      11.3206     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1764      2.00000
      2      -2.5980      2.00000
      3      -1.6972      2.00000
      4      -0.0540      2.00000
      5       2.5551      2.00000
      6       3.4871      2.00000
      7       3.9125      2.00000
      8       5.3241      2.00000
      9       5.5973      2.00000
     10       6.8135      2.07083
     11       7.5265     -0.00492
     12       8.9787     -0.00000
     13       9.0740     -0.00000
     14      10.9013     -0.00000
     15      11.2184     -0.00000
     16      11.4006     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4553      2.00000
      2      -3.4553      2.00000
      3      -0.9526      2.00000
      4      -0.9526      2.00000
      5       3.1945      2.00000
      6       3.1945      2.00000
      7       4.2615      2.00000
      8       4.2615      2.00000
      9       6.4287      2.00007
     10       6.4287      2.00007
     11       7.8640     -0.00000
     12       7.8640     -0.00000
     13      10.1409     -0.00000
     14      10.1409     -0.00000
     15      11.3929     -0.00000
     16      11.3929     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8143      2.00000
      2      -2.3506      2.00000
      3      -1.6202      2.00000
      4       0.9885      2.00000
      5       1.9708      2.00000
      6       4.0716      2.00000
      7       4.4606      2.00000
      8       4.6816      2.00000
      9       6.0458      2.00000
     10       6.7238      2.03792
     11       8.1907     -0.00000
     12       8.4096     -0.00000
     13      10.2433     -0.00000
     14      10.7582     -0.00000
     15      10.8872     -0.00000
     16      11.1097     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7083      2.00000
      2      -2.2417      2.00000
      3      -1.6950      2.00000
      4       0.9175      2.00000
      5       2.0673      2.00000
      6       3.0484      2.00000
      7       4.6036      2.00000
      8       5.0782      2.00000
      9       5.7572      2.00000
     10       6.6066      2.00593
     11       7.9504     -0.00000
     12       8.8234     -0.00000
     13      10.0082     -0.00000
     14      10.6964     -0.00000
     15      10.9723     -0.00000
     16      11.3915     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3952      2.00000
      2      -1.9891      2.00000
      3      -1.9193      2.00000
      4       0.6147      2.00000
      5       2.3489      2.00000
      6       2.3738      2.00000
      7       4.3447      2.00000
      8       4.3877      2.00000
      9       5.0948      2.00000
     10       7.2539     -0.04099
     11       7.3128     -0.07065
     12       9.4752     -0.00000
     13      10.0526     -0.00000
     14      11.1252     -0.00000
     15      11.1797     -0.00000
     16      12.2734     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8935      2.00000
      2      -2.5541      2.00000
      3      -1.3995      2.00000
      4       0.0135      2.00000
      5       2.3432      2.00000
      6       2.7898      2.00000
      7       3.8306      2.00000
      8       3.8962      2.00000
      9       4.4129      2.00000
     10       6.0209      2.00000
     11       8.6103     -0.00000
     12       9.9247     -0.00000
     13      10.8064     -0.00000
     14      10.8444     -0.00000
     15      10.9723     -0.00000
     16      11.9279     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2473      2.00000
      2      -3.2473      2.00000
      3      -0.7225      2.00000
      4      -0.7225      2.00000
      5       2.8796      2.00000
      6       2.8796      2.00000
      7       3.3367      2.00000
      8       3.3367      2.00000
      9       5.0200      2.00000
     10       5.0200      2.00000
     11       9.8010     -0.00000
     12       9.8010     -0.00000
     13      10.2837     -0.00000
     14      10.2837     -0.00000
     15      12.0222     -0.00000
     16      12.0222     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2632      2.00000
      2      -2.6061      2.00000
      3      -1.7884      2.00000
      4      -0.0703      2.00000
      5       2.4831      2.00000
      6       3.9266      2.00000
      7       4.7555      2.00000
      8       5.2012      2.00000
      9       6.7514      2.05054
     10       6.8550      2.05670
     11       7.1848      0.14714
     12       7.6039     -0.00086
     13       8.8995     -0.00000
     14       9.6265     -0.00000
     15      11.3670     -0.00000
     16      11.6948     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1667      2.00000
      2      -2.5768      2.00000
      3      -1.6873      2.00000
      4      -0.0309      2.00000
      5       2.5643      2.00000
      6       3.4434      2.00000
      7       3.9297      2.00000
      8       5.2916      2.00000
      9       5.5570      2.00000
     10       6.7462      2.04815
     11       7.4981     -0.00854
     12       8.9035     -0.00000
     13       9.0099     -0.00000
     14      10.8309     -0.00000
     15      11.1492     -0.00000
     16      11.3809     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8880      2.00000
      2      -2.5425      2.00000
      3      -1.3938      2.00000
      4       0.0263      2.00000
      5       2.3233      2.00000
      6       2.7949      2.00000
      7       3.8162      2.00000
      8       3.9050      2.00000
      9       4.3918      2.00000
     10       6.0067      2.00000
     11       8.5626     -0.00000
     12       9.9011     -0.00000
     13      10.7384     -0.00000
     14      10.8014     -0.00000
     15      10.9487     -0.00000
     16      11.9413     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4671      2.00000
      2      -2.6514      2.00000
      3      -0.9460      2.00000
      4      -0.0731      2.00000
      5       1.7809      2.00000
      6       2.6549      2.00000
      7       3.1324      2.00000
      8       3.7728      2.00000
      9       3.8192      2.00000
     10       4.8006      2.00000
     11       9.4242     -0.00000
     12      10.0608     -0.00000
     13      10.2371     -0.00000
     14      11.8855     -0.00000
     15      12.1542     -0.00000
     16      12.4422     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9988      2.00000
      2      -2.9988      2.00000
      3      -0.4426      2.00000
      4      -0.4426      2.00000
      5       1.9217      2.00000
      6       1.9217      2.00000
      7       3.4947      2.00000
      8       3.4947      2.00000
      9       4.0034      2.00000
     10       4.0034      2.00000
     11       9.4964     -0.00000
     12       9.4964     -0.00000
     13      11.5068     -0.00000
     14      11.5068     -0.00000
     15      12.4778     -0.00000
     16      12.4778     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5395      2.00000
      2      -3.4893      2.00000
      3      -1.0458      2.00000
      4      -0.9908      2.00000
      5       3.1378      2.00000
      6       3.1749      2.00000
      7       5.6608      2.00000
      8       5.7240      2.00000
      9       6.0963      2.00000
     10       6.1162      2.00000
     11       7.6793     -0.00011
     12       7.7489     -0.00001
     13       8.5556     -0.00000
     14       8.5693     -0.00000
     15      11.8145     -0.00000
     16      11.8561     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4628      2.00000
      2      -3.4146      2.00000
      3      -0.9618      2.00000
      4      -0.9086      2.00000
      5       3.1917      2.00000
      6       3.2270      2.00000
      7       4.1972      2.00000
      8       4.2413      2.00000
      9       6.3658      2.00001
     10       6.4153      2.00005
     11       7.7659     -0.00001
     12       7.8011     -0.00000
     13      10.0507     -0.00000
     14      10.0803     -0.00000
     15      11.2905     -0.00000
     16      11.3260     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2568      2.00000
      2      -3.2154      2.00000
      3      -0.7339      2.00000
      4      -0.6873      2.00000
      5       2.8377      2.00000
      6       2.8757      2.00000
      7       3.3317      2.00000
      8       3.3606      2.00000
      9       4.9755      2.00000
     10       5.0182      2.00000
     11       9.7111     -0.00000
     12       9.7393     -0.00000
     13      10.2400     -0.00000
     14      10.2680     -0.00000
     15      11.9432     -0.00000
     16      11.9651     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0078      2.00000
      2      -2.9818      2.00000
      3      -0.4535      2.00000
      4      -0.4232      2.00000
      5       1.9028      2.00000
      6       1.9271      2.00000
      7       3.4891      2.00000
      8       3.5064      2.00000
      9       3.9821      2.00000
     10       4.0100      2.00000
     11       9.4807     -0.00000
     12       9.4971     -0.00000
     13      11.4582     -0.00000
     14      11.4732     -0.00000
     15      12.4728     -0.00000
     16      12.4921     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8784      2.00000
      2      -2.8784      2.00000
      3      -0.3056      2.00000
      4      -0.3056      2.00000
      5       1.5691      2.00000
      6       1.5691      2.00000
      7       3.5656      2.00000
      8       3.5656      2.00000
      9       3.6129      2.00000
     10       3.6129      2.00000
     11       9.2113     -0.00000
     12       9.2113     -0.00000
     13      12.2859     -0.00000
     14      12.2859     -0.00000
     15      12.5329      0.00000
     16      12.5329      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1171      2.00000
      2      -3.2308      2.00000
      3      -0.1998      2.00000
      4       1.8980      2.00000
      5       2.3079      2.00000
      6       3.6525      2.00000
      7       3.7577      2.00000
      8       5.2006      2.00000
      9       5.2452      2.00000
     10       6.4366      2.00009
     11       8.8487     -0.00000
     12       9.4277     -0.00000
     13      10.4346     -0.00000
     14      10.4669     -0.00000
     15      11.3284     -0.00000
     16      11.9524     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0055      2.00000
      2      -3.1183      2.00000
      3      -0.6042      2.00000
      4       1.4409      2.00000
      5       2.4133      2.00000
      6       3.8868      2.00000
      7       3.9442      2.00000
      8       5.3951      2.00000
      9       5.4981      2.00000
     10       6.2813      2.00000
     11       8.9434     -0.00000
     12       9.6826     -0.00000
     13       9.8422     -0.00000
     14       9.8783     -0.00000
     15      11.2727     -0.00000
     16      11.5094     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6732      2.00000
      2      -2.7829      2.00000
      3      -1.4959      2.00000
      4       0.4792      2.00000
      5       2.7290      2.00000
      6       4.2842      2.00000
      7       4.5820      2.00000
      8       5.4195      2.00000
      9       5.8353      2.00000
     10       6.5105      2.00068
     11       8.3515     -0.00000
     12       8.5682     -0.00000
     13       9.3146     -0.00000
     14       9.9845     -0.00000
     15      10.4395     -0.00000
     16      11.1007     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1278      2.00000
      2      -2.4833      2.00000
      3      -2.2308      2.00000
      4      -0.5504      2.00000
      5       3.2382      2.00000
      6       4.6351      2.00000
      7       5.0195      2.00000
      8       5.3669      2.00000
      9       6.5412      2.00144
     10       7.0405      1.17962
     11       7.2976     -0.07022
     12       7.3742     -0.04971
     13       8.6426     -0.00000
     14       9.2876     -0.00000
     15       9.8351     -0.00000
     16      11.2451     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3861      2.00000
      2      -3.3861      2.00000
      3      -1.4765      2.00000
      4      -1.4765      2.00000
      5       3.9065      2.00000
      6       3.9065      2.00000
      7       5.8993      2.00000
      8       5.8993      2.00000
      9       6.2939      2.00000
     10       6.2939      2.00000
     11       7.4874     -0.01036
     12       7.4874     -0.01036
     13       8.2297     -0.00000
     14       8.2297     -0.00000
     15      10.4997     -0.00000
     16      10.4997     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0040      2.00000
      2      -3.1175      2.00000
      3      -0.5925      2.00000
      4       1.4574      2.00000
      5       2.4155      2.00000
      6       3.7925      2.00000
      7       4.0056      2.00000
      8       5.3436      2.00000
      9       5.5078      2.00000
     10       6.2913      2.00000
     11       8.9433     -0.00000
     12       9.6948     -0.00000
     13       9.7883     -0.00000
     14       9.9159     -0.00000
     15      11.2904     -0.00000
     16      11.4657     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8937      2.00000
      2      -3.0060      2.00000
      3      -0.8598      2.00000
      4       1.1674      2.00000
      5       2.5199      2.00000
      6       3.2721      2.00000
      7       4.8208      2.00000
      8       4.8861      2.00000
      9       5.8558      2.00000
     10       6.6730      2.01906
     11       8.2275     -0.00000
     12       9.0726     -0.00000
     13       9.9648     -0.00000
     14      10.2910     -0.00000
     15      10.6699     -0.00000
     16      11.4455     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5656      2.00000
      2      -2.6741      2.00000
      3      -1.5636      2.00000
      4       0.4158      2.00000
      5       2.8281      2.00000
      6       3.2005      2.00000
      7       4.7887      2.00000
      8       5.4266      2.00000
      9       5.9349      2.00000
     10       6.7623      2.05547
     11       7.6924     -0.00008
     12       8.4906     -0.00000
     13       9.3901     -0.00000
     14      10.2148     -0.00000
     15      11.1733     -0.00000
     16      11.4761     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0296      2.00000
      2      -2.4504      2.00000
      3      -2.1303      2.00000
      4      -0.5114      2.00000
      5       3.3213      2.00000
      6       3.6103      2.00000
      7       4.6800      2.00000
      8       5.3265      2.00000
      9       5.4647      2.00000
     10       6.9506      1.79891
     11       7.1930      0.11335
     12       8.7269     -0.00000
     13       9.0987     -0.00000
     14       9.9170     -0.00000
     15      10.8511     -0.00000
     16      11.1186     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -3.3083      2.00000
      3      -1.3946      2.00000
      4      -1.3946      2.00000
      5       3.9471      2.00000
      6       3.9471      2.00000
      7       4.4184      2.00000
      8       4.4184      2.00000
      9       6.1132      2.00000
     10       6.1132      2.00000
     11       7.9983     -0.00000
     12       7.9983     -0.00000
     13       9.7679     -0.00000
     14       9.7679     -0.00000
     15      10.5413     -0.00000
     16      10.5413     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6676      2.00000
      2      -2.7786      2.00000
      3      -1.4727      2.00000
      4       0.5078      2.00000
      5       2.7358      2.00000
      6       4.2093      2.00000
      7       4.5715      2.00000
      8       5.4290      2.00000
      9       5.7700      2.00000
     10       6.4883      2.00038
     11       8.3288     -0.00000
     12       8.5218     -0.00000
     13       9.3094     -0.00000
     14       9.9486     -0.00000
     15      10.4009     -0.00000
     16      11.2156     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5615      2.00000
      2      -2.6707      2.00000
      3      -1.5472      2.00000
      4       0.4358      2.00000
      5       2.8328      2.00000
      6       3.1721      2.00000
      7       4.7591      2.00000
      8       5.4249      2.00000
      9       5.9086      2.00000
     10       6.7444      2.04732
     11       7.6590     -0.00020
     12       8.4753     -0.00000
     13       9.3883     -0.00000
     14      10.1619     -0.00000
     15      11.1598     -0.00000
     16      11.5109     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2483      2.00000
      2      -2.3517      2.00000
      3      -1.8410      2.00000
      4       0.1370      2.00000
      5       2.4914      2.00000
      6       3.1151      2.00000
      7       4.0901      2.00000
      8       5.1750      2.00000
      9       5.2360      2.00000
     10       6.9739      1.67083
     11       7.3895     -0.04262
     12       9.1620     -0.00000
     13       9.6712     -0.00000
     14      10.5676     -0.00000
     15      11.2663     -0.00000
     16      11.9675     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7464      2.00000
      2      -2.4062      2.00000
      3      -1.8385      2.00000
      4      -0.4520      2.00000
      5       2.4661      2.00000
      6       3.5412      2.00000
      7       3.9890      2.00000
      8       4.0874      2.00000
      9       4.7355      2.00000
     10       5.6977      2.00000
     11       8.7379     -0.00000
     12      10.0836     -0.00000
     13      10.3960     -0.00000
     14      10.5498     -0.00000
     15      10.9679     -0.00000
     16      11.5183     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0998      2.00000
      2      -3.0998      2.00000
      3      -1.1727      2.00000
      4      -1.1727      2.00000
      5       3.0044      2.00000
      6       3.0044      2.00000
      7       4.1059      2.00000
      8       4.1059      2.00000
      9       4.7365      2.00000
     10       4.7365      2.00000
     11       9.9002     -0.00000
     12       9.9002     -0.00000
     13      10.5348     -0.00000
     14      10.5348     -0.00000
     15      11.1762     -0.00000
     16      11.1762     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1161      2.00000
      2      -2.4596      2.00000
      3      -2.2209      2.00000
      4      -0.5226      2.00000
      5       3.2513      2.00000
      6       4.6750      2.00000
      7       4.8941      2.00000
      8       5.3597      2.00000
      9       6.4695      2.00023
     10       6.9928      1.54748
     11       7.2373     -0.01451
     12       7.3202     -0.06966
     13       8.6068     -0.00000
     14       9.1840     -0.00000
     15       9.8663     -0.00000
     16      11.2489     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0195      2.00000
      2      -2.4301      2.00000
      3      -2.1215      2.00000
      4      -0.4870      2.00000
      5       3.3321      2.00000
      6       3.5714      2.00000
      7       4.6848      2.00000
      8       5.2867      2.00000
      9       5.4329      2.00000
     10       6.8851      2.01707
     11       7.1629      0.25429
     12       8.6589     -0.00000
     13       9.0252     -0.00000
     14       9.9044     -0.00000
     15      10.8034     -0.00000
     16      11.1006     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7406      2.00000
      2      -2.3951      2.00000
      3      -1.8334      2.00000
      4      -0.4382      2.00000
      5       2.4478      2.00000
      6       3.5461      2.00000
      7       3.9758      2.00000
      8       4.0637      2.00000
      9       4.7426      2.00000
     10       5.6831      2.00000
     11       8.6904     -0.00000
     12      10.0805     -0.00000
     13      10.3154     -0.00000
     14      10.5749     -0.00000
     15      10.8967     -0.00000
     16      11.5325     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3194      2.00000
      2      -2.5034      2.00000
      3      -1.3953      2.00000
      4      -0.5410      2.00000
      5       1.9000      2.00000
      6       2.7801      2.00000
      7       3.5151      2.00000
      8       3.9017      2.00000
      9       4.5142      2.00000
     10       4.6028      2.00000
     11       9.9469     -0.00000
     12      10.2673     -0.00000
     13      10.3448     -0.00000
     14      10.9931     -0.00000
     15      11.3919     -0.00000
     16      12.0278     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8508      2.00000
      2      -2.8508      2.00000
      3      -0.9039      2.00000
      4      -0.9039      2.00000
      5       2.0453      2.00000
      6       2.0453      2.00000
      7       3.6761      2.00000
      8       3.6761      2.00000
      9       4.3312      2.00000
     10       4.3312      2.00000
     11      10.0032     -0.00000
     12      10.0032     -0.00000
     13      11.0198     -0.00000
     14      11.0198     -0.00000
     15      11.6974     -0.00000
     16      11.6974     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3927      2.00000
      2      -3.3424      2.00000
      3      -1.4842      2.00000
      4      -1.4308      2.00000
      5       3.9043      2.00000
      6       3.9433      2.00000
      7       5.7992      2.00000
      8       5.8626      2.00000
      9       6.2389      2.00000
     10       6.2586      2.00000
     11       7.3921     -0.04143
     12       7.4603     -0.01641
     13       8.1414     -0.00000
     14       8.1577     -0.00000
     15      10.4967     -0.00000
     16      10.5396     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3159      2.00000
      2      -3.2676      2.00000
      3      -1.4029      2.00000
      4      -1.3513      2.00000
      5       3.9427      2.00000
      6       3.9798      2.00000
      7       4.3551      2.00000
      8       4.3990      2.00000
      9       6.0477      2.00000
     10       6.0956      2.00000
     11       7.9008     -0.00000
     12       7.9357     -0.00000
     13       9.6614     -0.00000
     14       9.6942     -0.00000
     15      10.5495     -0.00000
     16      10.5894     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1096      2.00000
      2      -3.0681      2.00000
      3      -1.1830      2.00000
      4      -1.1382      2.00000
      5       2.9645      2.00000
      6       3.0025      2.00000
      7       4.0956      2.00000
      8       4.1249      2.00000
      9       4.6956      2.00000
     10       4.7338      2.00000
     11       9.8157     -0.00000
     12       9.8411     -0.00000
     13      10.4811     -0.00000
     14      10.5114     -0.00000
     15      11.2031     -0.00000
     16      11.2384     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8601      2.00000
      2      -2.8340      2.00000
      3      -0.9137      2.00000
      4      -0.8849      2.00000
      5       2.0272      2.00000
      6       2.0515      2.00000
      7       3.6545      2.00000
      8       3.6790      2.00000
      9       4.3269      2.00000
     10       4.3418      2.00000
     11       9.9868     -0.00000
     12      10.0043     -0.00000
     13      11.0188     -0.00000
     14      11.0353     -0.00000
     15      11.6511     -0.00000
     16      11.6623     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7304      2.00000
      2      -2.7304      2.00000
      3      -0.7718      2.00000
      4      -0.7718      2.00000
      5       1.6886      2.00000
      6       1.6886      2.00000
      7       3.3071      2.00000
      8       3.3071      2.00000
      9       4.3943      2.00000
     10       4.3943      2.00000
     11       9.7463     -0.00000
     12       9.7463     -0.00000
     13      11.1008     -0.00000
     14      11.1008     -0.00000
     15      12.4286     -0.00000
     16      12.4286     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1172      2.00000
      2      -2.4579      2.00000
      3      -2.2181      2.00000
      4      -0.5268      2.00000
      5       3.2464      2.00000
      6       4.6784      2.00000
      7       4.8928      2.00000
      8       5.3639      2.00000
      9       6.4721      2.00025
     10       6.9949      1.53314
     11       7.2391     -0.01780
     12       7.3211     -0.06950
     13       8.6026     -0.00000
     14       9.1818     -0.00000
     15       9.8724     -0.00000
     16      11.2418     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0207      2.00000
      2      -2.4284      2.00000
      3      -2.1187      2.00000
      4      -0.4910      2.00000
      5       3.3275      2.00000
      6       3.5691      2.00000
      7       4.6954      2.00000
      8       5.2859      2.00000
      9       5.4342      2.00000
     10       6.8845      2.01813
     11       7.1588      0.27719
     12       8.6619     -0.00000
     13       9.0257     -0.00000
     14       9.9151     -0.00000
     15      10.7968     -0.00000
     16      11.0990     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7417      2.00000
      2      -2.3939      2.00000
      3      -1.8308      2.00000
      4      -0.4411      2.00000
      5       2.4467      2.00000
      6       3.5448      2.00000
      7       3.9738      2.00000
      8       4.0673      2.00000
      9       4.7451      2.00000
     10       5.6797      2.00000
     11       8.6893     -0.00000
     12      10.0859     -0.00000
     13      10.3138     -0.00000
     14      10.5792     -0.00000
     15      10.9002     -0.00000
     16      11.5223     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3202      2.00000
      2      -2.5030      2.00000
      3      -1.3932      2.00000
      4      -0.5420      2.00000
      5       1.9004      2.00000
      6       2.7832      2.00000
      7       3.5143      2.00000
      8       3.8936      2.00000
      9       4.5133      2.00000
     10       4.6052      2.00000
     11       9.9486     -0.00000
     12      10.2678     -0.00000
     13      10.3436     -0.00000
     14      11.0082     -0.00000
     15      11.3853     -0.00000
     16      12.0274     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8512      2.00000
      2      -2.8512      2.00000
      3      -0.9030      2.00000
      4      -0.9030      2.00000
      5       2.0471      2.00000
      6       2.0471      2.00000
      7       3.6707      2.00000
      8       3.6707      2.00000
      9       4.3322      2.00000
     10       4.3322      2.00000
     11      10.0052     -0.00000
     12      10.0052     -0.00000
     13      11.0275     -0.00000
     14      11.0275     -0.00000
     15      11.6929     -0.00000
     16      11.6929     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6684      2.00000
      2      -2.7766      2.00000
      3      -1.4709      2.00000
      4       0.5034      2.00000
      5       2.7324      2.00000
      6       4.2085      2.00000
      7       4.5663      2.00000
      8       5.4448      2.00000
      9       5.7717      2.00000
     10       6.4859      2.00036
     11       8.3312     -0.00000
     12       8.5214     -0.00000
     13       9.3198     -0.00000
     14       9.9436     -0.00000
     15      10.3927     -0.00000
     16      11.2118     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5623      2.00000
      2      -2.6688      2.00000
      3      -1.5458      2.00000
      4       0.4321      2.00000
      5       2.8295      2.00000
      6       3.1712      2.00000
      7       4.7626      2.00000
      8       5.4250      2.00000
      9       5.9118      2.00000
     10       6.7464      2.04823
     11       7.6610     -0.00019
     12       8.4705     -0.00000
     13       9.3927     -0.00000
     14      10.1652     -0.00000
     15      11.1598     -0.00000
     16      11.5069     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2490      2.00000
      2      -2.3499      2.00000
      3      -1.8402      2.00000
      4       0.1351      2.00000
      5       2.4920      2.00000
      6       3.1122      2.00000
      7       4.0887      2.00000
      8       5.1777      2.00000
      9       5.2382      2.00000
     10       6.9688      1.70097
     11       7.3883     -0.04320
     12       9.1663     -0.00000
     13       9.6762     -0.00000
     14      10.5698     -0.00000
     15      11.2659     -0.00000
     16      11.9634     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7470      2.00000
      2      -2.4061      2.00000
      3      -1.8370      2.00000
      4      -0.4521      2.00000
      5       2.4683      2.00000
      6       3.5413      2.00000
      7       3.9878      2.00000
      8       4.0813      2.00000
      9       4.7382      2.00000
     10       5.6935      2.00000
     11       8.7357     -0.00000
     12      10.0873     -0.00000
     13      10.4021     -0.00000
     14      10.5518     -0.00000
     15      10.9641     -0.00000
     16      11.5243     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1003      2.00000
      2      -3.1003      2.00000
      3      -1.1717      2.00000
      4      -1.1717      2.00000
      5       3.0078      2.00000
      6       3.0078      2.00000
      7       4.0993      2.00000
      8       4.0993      2.00000
      9       4.7358      2.00000
     10       4.7358      2.00000
     11       9.8987     -0.00000
     12       9.8987     -0.00000
     13      10.5334     -0.00000
     14      10.5334     -0.00000
     15      11.1870     -0.00000
     16      11.1870     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2      -3.1165      2.00000
      3      -0.5913      2.00000
      4       1.4540      2.00000
      5       2.4139      2.00000
      6       3.7921      2.00000
      7       4.0031      2.00000
      8       5.3444      2.00000
      9       5.5178      2.00000
     10       6.2890      2.00000
     11       8.9450     -0.00000
     12       9.6970     -0.00000
     13       9.7929     -0.00000
     14       9.9135     -0.00000
     15      11.2858     -0.00000
     16      11.4510     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8941      2.00000
      2      -3.0051      2.00000
      3      -0.8589      2.00000
      4       1.1650      2.00000
      5       2.5183      2.00000
      6       3.2728      2.00000
      7       4.8182      2.00000
      8       4.8836      2.00000
      9       5.8657      2.00000
     10       6.6720      2.01876
     11       8.2291     -0.00000
     12       9.0778     -0.00000
     13       9.9575     -0.00000
     14      10.2894     -0.00000
     15      10.6695     -0.00000
     16      11.4436     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5659      2.00000
      2      -2.6732      2.00000
      3      -1.5633      2.00000
      4       0.4150      2.00000
      5       2.8265      2.00000
      6       3.2030      2.00000
      7       4.7817      2.00000
      8       5.4290      2.00000
      9       5.9355      2.00000
     10       6.7646      2.05652
     11       7.6964     -0.00007
     12       8.4852     -0.00000
     13       9.3930     -0.00000
     14      10.2111     -0.00000
     15      11.1757     -0.00000
     16      11.4753     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0299      2.00000
      2      -2.4505      2.00000
      3      -2.1295      2.00000
      4      -0.5113      2.00000
      5       3.3200      2.00000
      6       3.6142      2.00000
      7       4.6741      2.00000
      8       5.3257      2.00000
      9       5.4669      2.00000
     10       6.9480      1.81175
     11       7.1874      0.13593
     12       8.7331     -0.00000
     13       9.0967     -0.00000
     14       9.9169     -0.00000
     15      10.8604     -0.00000
     16      11.1152     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3085      2.00000
      2      -3.3085      2.00000
      3      -1.3939      2.00000
      4      -1.3939      2.00000
      5       3.9485      2.00000
      6       3.9485      2.00000
      7       4.4177      2.00000
      8       4.4177      2.00000
      9       6.1084      2.00000
     10       6.1084      2.00000
     11       7.9954     -0.00000
     12       7.9954     -0.00000
     13       9.7749     -0.00000
     14       9.7749     -0.00000
     15      10.5416     -0.00000
     16      10.5416     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6870      2.00000
      2      -4.0110      2.00000
      3       0.2512      2.00000
      4       0.9851      2.00000
      5       4.0433      2.00000
      6       4.0839      2.00000
      7       4.1171      2.00000
      8       4.6172      2.00000
      9       4.6755      2.00000
     10       6.3665      2.00001
     11       8.3977     -0.00000
     12       9.8124     -0.00000
     13      10.4732     -0.00000
     14      10.7080     -0.00000
     15      10.8299     -0.00000
     16      10.8648     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5754      2.00000
      2      -3.8991      2.00000
      3      -0.1584      2.00000
      4       0.5610      2.00000
      5       4.1908      2.00000
      6       4.2544      2.00000
      7       4.3389      2.00000
      8       4.8220      2.00000
      9       4.9293      2.00000
     10       6.4718      2.00025
     11       8.1486     -0.00000
     12      10.0786     -0.00000
     13      10.2090     -0.00000
     14      10.2453     -0.00000
     15      10.5013     -0.00000
     16      10.6716     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2427      2.00000
      2      -3.5656      2.00000
      3      -1.0570      2.00000
      4      -0.3568      2.00000
      5       4.5061      2.00000
      6       4.6627      2.00000
      7       4.9667      2.00000
      8       5.2656      2.00000
      9       5.5738      2.00000
     10       6.7760      2.06131
     11       7.5269     -0.00489
     12       8.7509     -0.00000
     13       9.0607     -0.00000
     14       9.3595     -0.00000
     15       9.7145     -0.00000
     16       9.7409     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6966      2.00000
      2      -3.0176      2.00000
      3      -2.0486      2.00000
      4      -1.3598      2.00000
      5       5.0091      2.00000
      6       5.3213      2.00000
      7       5.7188      2.00000
      8       5.9857      2.00000
      9       6.1357      2.00000
     10       6.9642      1.72762
     11       7.1635      0.25087
     12       7.4427     -0.02153
     13       7.9700     -0.00000
     14       8.0656     -0.00000
     15       8.5394     -0.00000
     16       8.9166     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9536      2.00000
      2      -2.9536      2.00000
      3      -2.2712      2.00000
      4      -2.2712      2.00000
      5       5.6200      2.00000
      6       5.6200      2.00000
      7       6.3306      2.00000
      8       6.3306      2.00000
      9       6.6024      2.00546
     10       6.6024      2.00546
     11       6.9240      1.91229
     12       6.9240      1.91229
     13       7.5143     -0.00627
     14       7.5143     -0.00627
     15       8.1400     -0.00000
     16       8.1400     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5736      2.00000
      2      -3.8983      2.00000
      3      -0.1471      2.00000
      4       0.5757      2.00000
      5       4.1840      2.00000
      6       4.1935      2.00000
      7       4.3801      2.00000
      8       4.7582      2.00000
      9       4.9508      2.00000
     10       6.4715      2.00024
     11       8.1587     -0.00000
     12      10.0930     -0.00000
     13      10.1885     -0.00000
     14      10.3008     -0.00000
     15      10.4497     -0.00000
     16      10.6865     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4632      2.00000
      2      -3.7875      2.00000
      3      -0.4163      2.00000
      4       0.3000      2.00000
      5       3.6517      2.00000
      6       4.2311      2.00000
      7       4.2980      2.00000
      8       5.2660      2.00000
      9       5.8208      2.00000
     10       6.5713      2.00285
     11       7.9916     -0.00000
     12       8.6663     -0.00000
     13       9.2919     -0.00000
     14      10.2479     -0.00000
     15      10.6775     -0.00000
     16      11.0673     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1347      2.00000
      2      -3.4580      2.00000
      3      -1.1244      2.00000
      4      -0.4223      2.00000
      5       3.5869      2.00000
      6       4.1802      2.00000
      7       4.6034      2.00000
      8       6.3018      2.00000
      9       6.7044      2.02983
     10       6.7992      2.06878
     11       7.2708     -0.05831
     12       7.6275     -0.00047
     13       7.8480     -0.00000
     14       9.6942     -0.00000
     15      10.6165     -0.00000
     16      11.2120     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5980      2.00000
      2      -2.9190      2.00000
      3      -2.0150      2.00000
      4      -1.3247      2.00000
      5       4.0062      2.00000
      6       4.6077      2.00000
      7       5.0702      2.00000
      8       5.8701      2.00000
      9       6.5146      2.00076
     10       6.5292      2.00108
     11       7.3130     -0.07063
     12       7.4493     -0.01950
     13       8.0965     -0.00000
     14       8.9661     -0.00000
     15       9.5623     -0.00000
     16      10.1719     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8753      2.00000
      2      -2.8753      2.00000
      3      -2.1921      2.00000
      4      -2.1921      2.00000
      5       4.7739      2.00000
      6       4.7739      2.00000
      7       5.3208      2.00000
      8       5.3208      2.00000
      9       5.9077      2.00000
     10       5.9077      2.00000
     11       7.9600     -0.00000
     12       7.9600     -0.00000
     13       8.5874     -0.00000
     14       8.5874     -0.00000
     15       9.0909     -0.00000
     16       9.0909     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2367      2.00000
      2      -3.5614      2.00000
      3      -1.0344      2.00000
      4      -0.3296      2.00000
      5       4.5137      2.00000
      6       4.6025      2.00000
      7       4.9664      2.00000
      8       5.1790      2.00000
      9       5.5363      2.00000
     10       6.7781      2.06212
     11       7.5499     -0.00301
     12       8.7276     -0.00000
     13       9.0116     -0.00000
     14       9.3278     -0.00000
     15       9.6656     -0.00000
     16       9.7837     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1304      2.00000
      2      -3.4546      2.00000
      3      -1.1084      2.00000
      4      -0.4032      2.00000
      5       3.5603      2.00000
      6       4.1485      2.00000
      7       4.6085      2.00000
      8       6.2588      2.00000
      9       6.6809      2.02149
     10       6.7981      2.06852
     11       7.2563     -0.04401
     12       7.6333     -0.00041
     13       7.8293     -0.00000
     14       9.7226     -0.00000
     15      10.5622     -0.00000
     16      11.1719     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8167      2.00000
      2      -3.1391      2.00000
      3      -1.4021      2.00000
      4      -0.6992      2.00000
      5       2.8762      2.00000
      6       3.4687      2.00000
      7       4.8649      2.00000
      8       5.6436      2.00000
      9       6.3023      2.00000
     10       6.9463      1.81954
     11       7.2459     -0.02938
     12       7.7336     -0.00002
     13       8.5826     -0.00000
     14       9.5024     -0.00000
     15      11.6658     -0.00000
     16      12.0719     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3137      2.00000
      2      -2.6329      2.00000
      3      -1.9692      2.00000
      4      -1.2742      2.00000
      5       2.8568      2.00000
      6       3.4595      2.00000
      7       4.3479      2.00000
      8       4.9047      2.00000
      9       5.4994      2.00000
     10       6.5485      2.00171
     11       7.6826     -0.00010
     12       8.6412     -0.00000
     13       9.4300     -0.00000
     14       9.8640     -0.00000
     15      11.3684     -0.00000
     16      11.9404     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6654      2.00000
      2      -2.6654      2.00000
      3      -1.9788      2.00000
      4      -1.9788      2.00000
      5       3.4035      2.00000
      6       3.4035      2.00000
      7       4.0125      2.00000
      8       4.0125      2.00000
      9       5.9842      2.00000
     10       5.9842      2.00000
     11       8.2376     -0.00000
     12       8.2376     -0.00000
     13      10.4041     -0.00000
     14      10.4041     -0.00000
     15      10.9918     -0.00000
     16      10.9918     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6843      2.00000
      2      -3.0080      2.00000
      3      -2.0255      2.00000
      4      -1.3326      2.00000
      5       5.0231      2.00000
      6       5.2895      2.00000
      7       5.6852      2.00000
      8       5.8700      2.00000
      9       6.0849      2.00000
     10       6.9677      1.70734
     11       7.1750      0.19191
     12       7.3910     -0.04197
     13       7.9126     -0.00000
     14       7.9890     -0.00000
     15       8.5049     -0.00000
     16       8.9576     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5875      2.00000
      2      -2.9103      2.00000
      3      -1.9953      2.00000
      4      -1.3008      2.00000
      5       3.9693      2.00000
      6       4.5620      2.00000
      7       5.0809      2.00000
      8       5.8398      2.00000
      9       6.4936      2.00044
     10       6.5154      2.00077
     11       7.2563     -0.04394
     12       7.4480     -0.01987
     13       8.0293     -0.00000
     14       9.0055     -0.00000
     15       9.4850     -0.00000
     16      10.1120     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3078      2.00000
      2      -2.6278      2.00000
      3      -1.9586      2.00000
      4      -1.2608      2.00000
      5       2.8394      2.00000
      6       3.4362      2.00000
      7       4.3344      2.00000
      8       4.8936      2.00000
      9       5.5015      2.00000
     10       6.5530      2.00189
     11       7.6851     -0.00010
     12       8.6293     -0.00000
     13       9.3976     -0.00000
     14       9.8318     -0.00000
     15      11.2969     -0.00000
     16      11.8920     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8849      2.00000
      2      -2.1999      2.00000
      3      -2.0657      2.00000
      4      -1.3676      2.00000
      5       2.2873      2.00000
      6       2.8845      2.00000
      7       3.1801      2.00000
      8       3.7901      2.00000
      9       5.7809      2.00000
     10       6.4423      2.00011
     11       8.0462     -0.00000
     12       8.7056     -0.00000
     13      10.8710     -0.00000
     14      11.4668     -0.00000
     15      11.5810     -0.00000
     16      12.2699     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4142      2.00000
      2      -2.4142      2.00000
      3      -1.7219      2.00000
      4      -1.7219      2.00000
      5       2.4375      2.00000
      6       2.4375      2.00000
      7       3.0425      2.00000
      8       3.0425      2.00000
      9       6.1570      2.00000
     10       6.1570      2.00000
     11       8.4338     -0.00000
     12       8.4338     -0.00000
     13      11.6624     -0.00000
     14      11.6624     -0.00000
     15      12.0842     -0.00000
     16      12.0842     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9603      2.00000
      2      -2.9098      2.00000
      3      -2.2784      2.00000
      4      -2.2266      2.00000
      5       5.6297      2.00000
      6       5.6679      2.00000
      7       6.1961      2.00000
      8       6.2601      2.00000
      9       6.6168      2.00722
     10       6.6334      2.00983
     11       6.7840      2.06429
     12       6.8499      2.06057
     13       7.4056     -0.03547
     14       7.4221     -0.02880
     15       8.1683     -0.00000
     16       8.2067     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8831      2.00000
      2      -2.8345      2.00000
      3      -2.1999      2.00000
      4      -2.1500      2.00000
      5       4.7176      2.00000
      6       4.7619      2.00000
      7       5.2683      2.00000
      8       5.3013      2.00000
      9       5.8958      2.00000
     10       5.9186      2.00000
     11       7.9310     -0.00000
     12       7.9472     -0.00000
     13       8.5176     -0.00000
     14       8.5385     -0.00000
     15       9.0207     -0.00000
     16       9.0550     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6754      2.00000
      2      -2.6336      2.00000
      3      -1.9884      2.00000
      4      -1.9453      2.00000
      5       3.3643      2.00000
      6       3.4025      2.00000
      7       3.9676      2.00000
      8       4.0061      2.00000
      9       5.9762      2.00000
     10       6.0071      2.00000
     11       8.2288     -0.00000
     12       8.2610     -0.00000
     13      10.3135     -0.00000
     14      10.3406     -0.00000
     15      10.9149     -0.00000
     16      10.9432     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4238      2.00000
      2      -2.3974      2.00000
      3      -1.7311      2.00000
      4      -1.7038      2.00000
      5       2.4198      2.00000
      6       2.4443      2.00000
      7       3.0210      2.00000
      8       3.0462      2.00000
      9       6.1497      2.00000
     10       6.1687      2.00000
     11       8.4273     -0.00000
     12       8.4473     -0.00000
     13      11.6511     -0.00000
     14      11.6706     -0.00000
     15      12.0355     -0.00000
     16      12.0488     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2927      2.00000
      2      -2.2927      2.00000
      3      -1.5964      2.00000
      4      -1.5964      2.00000
      5       2.0767      2.00000
      6       2.0767      2.00000
      7       2.6743      2.00000
      8       2.6743      2.00000
      9       6.2381      2.00000
     10       6.2381      2.00000
     11       8.5215     -0.00000
     12       8.5215     -0.00000
     13      11.3822     -0.00000
     14      11.3822     -0.00000
     15      12.8303      0.00000
     16      12.8303      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6866      2.00000
      2      -3.0049      2.00000
      3      -2.0222      2.00000
      4      -1.3370      2.00000
      5       5.0164      2.00000
      6       5.2871      2.00000
      7       5.6727      2.00000
      8       5.8731      2.00000
      9       6.1070      2.00000
     10       6.9694      1.69740
     11       7.1765      0.18472
     12       7.3949     -0.04018
     13       7.9270     -0.00000
     14       7.9839     -0.00000
     15       8.4955     -0.00000
     16       8.9459     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5897      2.00000
      2      -2.9074      2.00000
      3      -1.9922      2.00000
      4      -1.3050      2.00000
      5       3.9661      2.00000
      6       4.5664      2.00000
      7       5.0763      2.00000
      8       5.8372      2.00000
      9       6.4902      2.00040
     10       6.5231      2.00093
     11       7.2620     -0.05038
     12       7.4560     -0.01755
     13       8.0262     -0.00000
     14       8.9964     -0.00000
     15       9.4907     -0.00000
     16      10.1055     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3098      2.00000
      2      -2.6251      2.00000
      3      -1.9563      2.00000
      4      -1.2639      2.00000
      5       2.8379      2.00000
      6       3.4382      2.00000
      7       4.3413      2.00000
      8       4.8820      2.00000
      9       5.4984      2.00000
     10       6.5593      2.00218
     11       7.6926     -0.00008
     12       8.6287     -0.00000
     13       9.3816     -0.00000
     14       9.8426     -0.00000
     15      11.3009     -0.00000
     16      11.8828     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8865      2.00000
      2      -2.1977      2.00000
      3      -2.0649      2.00000
      4      -1.3686      2.00000
      5       2.2880      2.00000
      6       2.8835      2.00000
      7       3.1845      2.00000
      8       3.7842      2.00000
      9       5.7764      2.00000
     10       6.4448      2.00011
     11       8.0518     -0.00000
     12       8.7035     -0.00000
     13      10.8641     -0.00000
     14      11.4750     -0.00000
     15      11.5840     -0.00000
     16      12.2821     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -2.4149      2.00000
      3      -1.7210      2.00000
      4      -1.7210      2.00000
      5       2.4404      2.00000
      6       2.4404      2.00000
      7       3.0387      2.00000
      8       3.0387      2.00000
      9       6.1552      2.00000
     10       6.1552      2.00000
     11       8.4359     -0.00000
     12       8.4359     -0.00000
     13      11.6723     -0.00000
     14      11.6723     -0.00000
     15      12.0781     -0.00000
     16      12.0781     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2382      2.00000
      2      -3.5593      2.00000
      3      -1.0311      2.00000
      4      -0.3341      2.00000
      5       4.5088      2.00000
      6       4.6008      2.00000
      7       4.9608      2.00000
      8       5.1811      2.00000
      9       5.5443      2.00000
     10       6.7835      2.06413
     11       7.5577     -0.00254
     12       8.7321     -0.00000
     13       9.0184     -0.00000
     14       9.3220     -0.00000
     15       9.6577     -0.00000
     16       9.7730     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1319      2.00000
      2      -3.4526      2.00000
      3      -1.1056      2.00000
      4      -0.4071      2.00000
      5       3.5591      2.00000
      6       4.1502      2.00000
      7       4.6037      2.00000
      8       6.2499      2.00000
      9       6.6948      2.02620
     10       6.7995      2.06883
     11       7.2676     -0.05568
     12       7.6380     -0.00036
     13       7.8199     -0.00000
     14       9.7135     -0.00000
     15      10.5666     -0.00000
     16      11.1659     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8181      2.00000
      2      -3.1372      2.00000
      3      -1.4006      2.00000
      4      -0.7012      2.00000
      5       2.8774      2.00000
      6       3.4670      2.00000
      7       4.8627      2.00000
      8       5.6418      2.00000
      9       6.3005      2.00000
     10       6.9484      1.80955
     11       7.2506     -0.03651
     12       7.7370     -0.00002
     13       8.5819     -0.00000
     14       9.4986     -0.00000
     15      11.6651     -0.00000
     16      12.0733     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3150      2.00000
      2      -2.6312      2.00000
      3      -1.9692      2.00000
      4      -1.2743      2.00000
      5       2.8604      2.00000
      6       3.4548      2.00000
      7       4.3555      2.00000
      8       4.8924      2.00000
      9       5.4985      2.00000
     10       6.5490      2.00173
     11       7.6873     -0.00009
     12       8.6428     -0.00000
     13       9.4191     -0.00000
     14       9.8745     -0.00000
     15      11.3623     -0.00000
     16      11.9521     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6662      2.00000
      2      -2.6662      2.00000
      3      -1.9777      2.00000
      4      -1.9777      2.00000
      5       3.4087      2.00000
      6       3.4087      2.00000
      7       4.0056      2.00000
      8       4.0056      2.00000
      9       5.9823      2.00000
     10       5.9823      2.00000
     11       8.2406     -0.00000
     12       8.2406     -0.00000
     13      10.3967     -0.00000
     14      10.3967     -0.00000
     15      11.0010     -0.00000
     16      11.0010     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5744      2.00000
      2      -3.8972      2.00000
      3      -0.1447      2.00000
      4       0.5724      2.00000
      5       4.1832      2.00000
      6       4.1911      2.00000
      7       4.3769      2.00000
      8       4.7592      2.00000
      9       4.9550      2.00000
     10       6.4745      2.00026
     11       8.1641     -0.00000
     12      10.0972     -0.00000
     13      10.1944     -0.00000
     14      10.2948     -0.00000
     15      10.4444     -0.00000
     16      10.6810     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4639      2.00000
      2      -3.7865      2.00000
      3      -0.4145      2.00000
      4       0.2976      2.00000
      5       3.6530      2.00000
      6       4.2294      2.00000
      7       4.2956      2.00000
      8       5.2611      2.00000
      9       5.8274      2.00000
     10       6.5741      2.00303
     11       7.9955     -0.00000
     12       8.6725     -0.00000
     13       9.2841     -0.00000
     14      10.2431     -0.00000
     15      10.6742     -0.00000
     16      11.0664     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1354      2.00000
      2      -3.4570      2.00000
      3      -1.1238      2.00000
      4      -0.4230      2.00000
      5       3.5909      2.00000
      6       4.1748      2.00000
      7       4.6015      2.00000
      8       6.2921      2.00000
      9       6.7164      2.03475
     10       6.7989      2.06870
     11       7.2818     -0.06523
     12       7.6296     -0.00045
     13       7.8372     -0.00000
     14       9.6919     -0.00000
     15      10.6106     -0.00000
     16      11.2195     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5986      2.00000
      2      -2.9181      2.00000
      3      -2.0152      2.00000
      4      -1.3245      2.00000
      5       4.0119      2.00000
      6       4.5998      2.00000
      7       5.0706      2.00000
      8       5.8688      2.00000
      9       6.5047      2.00059
     10       6.5358      2.00127
     11       7.3130     -0.07063
     12       7.4514     -0.01888
     13       8.0992     -0.00000
     14       8.9669     -0.00000
     15       9.5548     -0.00000
     16      10.1813     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8757      2.00000
      2      -2.8757      2.00000
      3      -2.1915      2.00000
      4      -2.1915      2.00000
      5       4.7824      2.00000
      6       4.7824      2.00000
      7       5.3076      2.00000
      8       5.3076      2.00000
      9       5.9092      2.00000
     10       5.9092      2.00000
     11       7.9631     -0.00000
     12       7.9631     -0.00000
     13       8.5776     -0.00000
     14       8.5776     -0.00000
     15       9.1015     -0.00000
     16       9.1015     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.631 -67.069   0.002  -0.001  -0.000   0.003  -0.002  -0.000
-67.069 115.923  -0.003   0.002   0.000  -0.005   0.003   0.000
  0.002  -0.003   9.161  -0.000  -0.000  14.589  -0.000  -0.000
 -0.001   0.002  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589
  0.003  -0.005  14.589  -0.000  -0.000  23.242  -0.000  -0.000
 -0.002   0.003  -0.000  14.588  -0.000  -0.000  23.241  -0.000
 -0.000   0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.241
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.013   0.004   0.000   0.004  -0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000
  0.007   0.006   0.003  -0.002   0.000  -0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.013   0.003   2.579   0.000   0.000  -0.648   0.001   0.000  -0.000   0.001   0.008   0.000  -0.002
  0.004  -0.002   0.000   2.622   0.000   0.001  -0.663   0.000   0.000   0.014  -0.006   0.000  -0.001
  0.000   0.000  -0.000   0.000   2.587   0.000  -0.000  -0.652  -0.002   0.000   0.000  -0.002   0.000
  0.004  -0.001  -0.648   0.001   0.000   0.193  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.000
 -0.001   0.001   0.001  -0.663  -0.000  -0.000   0.199   0.000   0.000  -0.003   0.002  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.652   0.000   0.000   0.194   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.023   0.000  -0.000  -0.002   0.000
 -0.000   0.000   0.001   0.014  -0.000  -0.000  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.008  -0.006   0.000  -0.002   0.002   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000   0.005  -0.000
  0.000   0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96209    -7.96209    -7.96209
  Ewald    -219.90934  -220.85104  -217.27829     0.00000     0.22969     0.00000
  Hartree     6.76570     6.58783     7.37512    -0.00000     0.06357    -0.00000
  E(xc)     -80.02765   -80.03067   -80.08715    -0.00000    -0.00502     0.00000
  Local     -95.07325   -93.96384   -98.79537     0.00000    -0.34900    -0.00000
  n-local   330.11904   330.06310   330.79355    -0.39782     0.06157    -1.77269
  augment   -68.26596   -68.27739   -68.37920     0.00000    -0.01609     0.00000
  Kinetic   134.14696   134.34965   134.64018     0.74085     0.07241     0.00830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20659    -0.08445     0.30674     0.00000     0.05713     0.00000
  in kB      -2.76369    -1.12975     4.10345     0.00000     0.76420     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.77
      direct lattice vectors                 reciprocal lattice vectors
     4.418015170  0.000000000  0.000000000     0.226345986  0.000000000  0.000000000
     0.000000000  4.363477508 -0.445136340     0.000000000  0.226837000 -0.022918492
     0.000000000  0.621293115  6.149281683     0.000000000  0.016420356  0.160961588

  length of vectors
     4.418015170  4.386123838  6.180588188     0.226345986  0.227991846  0.161796975


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E-13 0.770E-01 -.609E+00   0.497E-14 -.406E+00 0.763E+00   0.000E+00 0.393E+00 -.157E+00   0.392E-15 0.127E-03 -.110E-03
   -.173E-13 0.641E+00 -.522E+00   -.384E-14 -.119E+01 0.611E+00   0.173E-17 0.579E+00 -.681E-01   -.566E-16 -.322E-04 -.643E-05
   -.302E-13 -.641E+00 0.522E+00   -.364E-14 0.119E+01 -.611E+00   -.173E-17 -.579E+00 0.681E-01   0.339E-15 0.322E-04 0.643E-05
   -.165E-13 -.770E-01 0.610E+00   0.338E-14 0.406E+00 -.763E+00   0.000E+00 -.393E+00 0.157E+00   -.291E-16 -.127E-03 0.110E-03
 -----------------------------------------------------------------------------------------------
   -.969E-13 0.152E-05 0.150E-04   0.866E-15 -.666E-15 -.111E-15   0.000E+00 -.555E-16 0.000E+00   0.645E-15 -.800E-10 -.257E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31351      3.62813      4.29449         0.000000      0.063721     -0.003548
      1.10450      1.45401      4.49871         0.000000      0.035058      0.020822
      3.31351      3.53076      1.20543         0.000000     -0.035058     -0.020822
      1.10450      1.35664      1.40965         0.000000     -0.063721      0.003548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36998987 eV

  energy  without entropy=      -16.37775309  energy(sigma->0) =      -16.37257761
 
 d Force = 0.2899099E-02[ 0.196E-02, 0.384E-02]  d Energy = 0.4516033E-02-0.162E-02
 d Force =-0.4369487E-01[-0.570E-01,-0.304E-01]  d Ewald  =-0.4430295E-01 0.608E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.7171: real time    4.7679


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0067
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9001: real time    0.9056
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9145: real time    0.9239

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.5713516E-02  (-0.1368139E+00)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1809841 magnetization 

 Broyden mixing:
  rms(total) = 0.29078E-01    rms(broyden)= 0.29076E-01
  rms(prec ) = 0.50507E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96258797
  Ewald energy   TEWEN  =      -657.90616041
  -Hartree energ DENC   =       -20.83091024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48687660
  PAW double counting   =      1137.92430569     -922.29907788
  entropy T*S    EENTRO =         0.00425302
  eigenvalues    EBANDS =        38.38999530
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36427553 eV

  energy without entropy =      -16.36852855  energy(sigma->0) =      -16.36569321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9833: real time    0.9860
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9970: real time    1.0085

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.4525912E-02  (-0.5919528E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1834070 magnetization 

 Broyden mixing:
  rms(total) = 0.15584E-01    rms(broyden)= 0.15584E-01
  rms(prec ) = 0.28920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2466
  1.2466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96258797
  Ewald energy   TEWEN  =      -657.90616041
  -Hartree energ DENC   =       -20.82327894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48669806
  PAW double counting   =      1141.98793497     -926.36293956
  entropy T*S    EENTRO =         0.00425783
  eigenvalues    EBANDS =        38.37788714
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36880145 eV

  energy without entropy =      -16.37305927  energy(sigma->0) =      -16.37022072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9545: real time    0.9561
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9791

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.4145798E-03  (-0.1192291E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1832299 magnetization 

 Broyden mixing:
  rms(total) = 0.67416E-02    rms(broyden)= 0.67416E-02
  rms(prec ) = 0.11699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7140
  1.0541  2.3739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96258797
  Ewald energy   TEWEN  =      -657.90616041
  -Hartree energ DENC   =       -20.82671194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48779105
  PAW double counting   =      1141.25965511     -925.63594443
  entropy T*S    EENTRO =         0.00429451
  eigenvalues    EBANDS =        38.38407576
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36838687 eV

  energy without entropy =      -16.37268138  energy(sigma->0) =      -16.36981837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9807: real time    0.9899
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9942: real time    1.0123

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.3055436E-04  (-0.2443560E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1831560 magnetization 

 Broyden mixing:
  rms(total) = 0.14252E-02    rms(broyden)= 0.14252E-02
  rms(prec ) = 0.21234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6831
  2.5380  1.0175  1.4937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96258797
  Ewald energy   TEWEN  =      -657.90616041
  -Hartree energ DENC   =       -20.82868891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48834214
  PAW double counting   =      1140.53051156     -924.90745216
  entropy T*S    EENTRO =         0.00431383
  eigenvalues    EBANDS =        38.38726633
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36835631 eV

  energy without entropy =      -16.37267014  energy(sigma->0) =      -16.36979425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8273: real time    0.8708
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8319: real time    0.8844

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3606389E-05  (-0.1567848E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1831560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96258797
  Ewald energy   TEWEN  =      -657.90616041
  -Hartree energ DENC   =       -20.82810864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48838867
  PAW double counting   =      1140.41556425     -924.79241684
  entropy T*S    EENTRO =         0.00431165
  eigenvalues    EBANDS =        38.38664316
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36835992 eV

  energy without entropy =      -16.37267157  energy(sigma->0) =      -16.36979713


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8553       2 -85.8442       3 -85.8442       4 -85.8553
 
 
 
 E-fermi :   7.0699     XC(G=0):  -9.6081     alpha+bet :-11.9570


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2683      2.00000
      2      -2.8600      2.00000
      3      -0.3023      2.00000
      4       1.5470      2.00000
      5       2.4955      2.00000
      6       3.4685      2.00000
      7       3.7188      2.00000
      8       5.3830      2.00000
      9       5.4574      2.00000
     10       5.6045      2.00000
     11       9.2705     -0.00000
     12      10.3310     -0.00000
     13      10.3855     -0.00000
     14      10.3996     -0.00000
     15      11.7535     -0.00000
     16      11.9603     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1569      2.00000
      2      -2.7471      2.00000
      3      -0.7217      2.00000
      4       1.6529      2.00000
      5       1.9688      2.00000
      6       3.7896      2.00000
      7       3.8360      2.00000
      8       5.2696      2.00000
      9       5.7126      2.00000
     10       5.8608      2.00000
     11       9.4927     -0.00000
     12       9.7634     -0.00000
     13       9.8341     -0.00000
     14      10.4673     -0.00000
     15      11.5272     -0.00000
     16      11.6812     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8248      2.00000
      2      -2.4098      2.00000
      3      -1.6325      2.00000
      4       0.9273      2.00000
      5       1.9690      2.00000
      6       4.2317      2.00000
      7       4.4755      2.00000
      8       4.6837      2.00000
      9       6.1400      2.00000
     10       6.7459      2.04431
     11       8.2636     -0.00000
     12       8.5574     -0.00000
     13      10.2765     -0.00000
     14      10.7842     -0.00000
     15      10.8789     -0.00000
     16      10.9717     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2793      2.00000
      2      -2.6297      2.00000
      3      -1.8533      2.00000
      4      -0.1433      2.00000
      5       2.4766      2.00000
      6       3.9168      2.00000
      7       4.8966      2.00000
      8       5.2912      2.00000
      9       6.8353      2.07003
     10       6.9729      1.72353
     11       7.3396     -0.06695
     12       7.6759     -0.00016
     13       8.9789     -0.00000
     14       9.7552     -0.00000
     15      11.2902     -0.00000
     16      12.0589     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5365      2.00000
      2      -3.5365      2.00000
      3      -1.0894      2.00000
      4      -1.0894      2.00000
      5       3.1455      2.00000
      6       3.1455      2.00000
      7       5.7848      2.00000
      8       5.7848      2.00000
      9       6.2805      2.00000
     10       6.2805      2.00000
     11       7.7729     -0.00001
     12       7.7729     -0.00001
     13       8.7039     -0.00000
     14       8.7039     -0.00000
     15      11.9227     -0.00000
     16      11.9227     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1541      2.00000
      2      -2.7444      2.00000
      3      -0.6907      2.00000
      4       1.6559      2.00000
      5       2.0099      2.00000
      6       3.6098      2.00000
      7       3.9353      2.00000
      8       5.2901      2.00000
      9       5.5293      2.00000
     10       5.9531      2.00000
     11       9.5370     -0.00000
     12       9.6134     -0.00000
     13       9.9300     -0.00000
     14      10.4690     -0.00000
     15      11.6055     -0.00000
     16      11.6352     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0439      2.00000
      2      -2.6323      2.00000
      3      -0.9703      2.00000
      4       1.6814      2.00000
      5       1.7647      2.00000
      6       3.1502      2.00000
      7       4.7721      2.00000
      8       5.0472      2.00000
      9       5.1511      2.00000
     10       6.8404      2.06887
     11       8.1402     -0.00000
     12      10.1482     -0.00000
     13      10.2898     -0.00000
     14      10.5660     -0.00000
     15      10.6247     -0.00000
     16      11.0733     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7160      2.00000
      2      -2.2981      2.00000
      3      -1.6946      2.00000
      4       0.8734      2.00000
      5       2.0684      2.00000
      6       3.0998      2.00000
      7       4.6111      2.00000
      8       5.1090      2.00000
      9       5.8311      2.00000
     10       6.6853      2.02034
     11       7.9856     -0.00000
     12       8.8645     -0.00000
     13      10.1392     -0.00000
     14      10.7905     -0.00000
     15      10.8814     -0.00000
     16      11.2970     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1797      2.00000
      2      -2.5938      2.00000
      3      -1.7489      2.00000
      4      -0.0961      2.00000
      5       2.5608      2.00000
      6       3.5255      2.00000
      7       3.9253      2.00000
      8       5.3651      2.00000
      9       5.6040      2.00000
     10       6.9019      1.99910
     11       7.5253     -0.00592
     12       9.0769     -0.00000
     13       9.1316     -0.00000
     14      10.9725     -0.00000
     15      11.2793     -0.00000
     16      11.3427     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4567      2.00000
      2      -3.4567      2.00000
      3      -1.0019      2.00000
      4      -1.0019      2.00000
      5       3.2023      2.00000
      6       3.2023      2.00000
      7       4.3064      2.00000
      8       4.3064      2.00000
      9       6.4347      2.00007
     10       6.4347      2.00007
     11       7.9626     -0.00000
     12       7.9626     -0.00000
     13      10.2054     -0.00000
     14      10.2054     -0.00000
     15      11.4763     -0.00000
     16      11.4763     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8144      2.00000
      2      -2.3997      2.00000
      3      -1.5703      2.00000
      4       0.9987      2.00000
      5       1.9797      2.00000
      6       4.0304      2.00000
      7       4.4706      2.00000
      8       4.7266      2.00000
      9       5.9640      2.00000
     10       6.7118      2.02961
     11       8.2260     -0.00000
     12       8.4072     -0.00000
     13      10.2444     -0.00000
     14      10.7170     -0.00000
     15      10.7906     -0.00000
     16      11.1950     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7084      2.00000
      2      -2.2907      2.00000
      3      -1.6505      2.00000
      4       0.9243      2.00000
      5       2.0762      2.00000
      6       3.0259      2.00000
      7       4.6409      2.00000
      8       5.0288      2.00000
      9       5.7573      2.00000
     10       6.6358      2.00888
     11       7.9209     -0.00000
     12       8.8167     -0.00000
     13      10.0179     -0.00000
     14      10.7209     -0.00000
     15      10.8845     -0.00000
     16      11.4643     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3950      2.00000
      2      -1.9687      2.00000
      3      -1.9588      2.00000
      4       0.6075      2.00000
      5       2.3580      2.00000
      6       2.3630      2.00000
      7       4.3113      2.00000
      8       4.4171      2.00000
      9       5.1186      2.00000
     10       7.2785     -0.05804
     11       7.3131     -0.07089
     12       9.4903     -0.00000
     13      10.0852     -0.00000
     14      11.1157     -0.00000
     15      11.1761     -0.00000
     16      12.3049     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8923      2.00000
      2      -2.5405      2.00000
      3      -1.4462      2.00000
      4      -0.0151      2.00000
      5       2.3526      2.00000
      6       2.7998      2.00000
      7       3.8570      2.00000
      8       3.9117      2.00000
      9       4.3985      2.00000
     10       6.0077      2.00000
     11       8.6918     -0.00000
     12       9.9704     -0.00000
     13      10.9012     -0.00000
     14      10.9060     -0.00000
     15      11.0383     -0.00000
     16      11.7780     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2426      2.00000
      2      -3.2426      2.00000
      3      -0.7640      2.00000
      4      -0.7640      2.00000
      5       2.9022      2.00000
      6       2.9022      2.00000
      7       3.3491      2.00000
      8       3.3491      2.00000
      9       5.0079      2.00000
     10       5.0079      2.00000
     11       9.9060     -0.00000
     12       9.9060     -0.00000
     13      10.3427     -0.00000
     14      10.3427     -0.00000
     15      12.0951     -0.00000
     16      12.0951     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2602      2.00000
      2      -2.5608      2.00000
      3      -1.8347      2.00000
      4      -0.0683      2.00000
      5       2.4968      2.00000
      6       3.9708      2.00000
      7       4.7183      2.00000
      8       5.1923      2.00000
      9       6.6713      2.01635
     10       6.8768      2.04234
     11       7.1765      0.22450
     12       7.5639     -0.00264
     13       8.8842     -0.00000
     14       9.5775     -0.00000
     15      11.2878     -0.00000
     16      11.7632     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1635      2.00000
      2      -2.5334      2.00000
      3      -1.7332      2.00000
      4      -0.0298      2.00000
      5       2.5780      2.00000
      6       3.4172      2.00000
      7       3.9713      2.00000
      8       5.2984      2.00000
      9       5.4946      2.00000
     10       6.7381      2.04072
     11       7.4667     -0.01682
     12       8.9029     -0.00000
     13       8.9742     -0.00000
     14      10.8529     -0.00000
     15      11.1138     -0.00000
     16      11.3376     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8839      2.00000
      2      -2.5057      2.00000
      3      -1.4382      2.00000
      4       0.0242      2.00000
      5       2.3001      2.00000
      6       2.8087      2.00000
      7       3.8270      2.00000
      8       3.9360      2.00000
      9       4.3419      2.00000
     10       5.9793      2.00000
     11       8.5761     -0.00000
     12       9.9214     -0.00000
     13      10.7459     -0.00000
     14      10.7959     -0.00000
     15      11.0045     -0.00000
     16      11.7844     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4603      2.00000
      2      -2.6265      2.00000
      3      -0.9860      2.00000
      4      -0.0853      2.00000
      5       1.7659      2.00000
      6       2.6641      2.00000
      7       3.1470      2.00000
      8       3.7365      2.00000
      9       3.8418      2.00000
     10       4.7752      2.00000
     11       9.4527     -0.00000
     12      10.1082     -0.00000
     13      10.2909     -0.00000
     14      11.9365     -0.00000
     15      12.0200     -0.00000
     16      12.4722     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9856      2.00000
      2      -2.9856      2.00000
      3      -0.4717      2.00000
      4      -0.4717      2.00000
      5       1.9217      2.00000
      6       1.9217      2.00000
      7       3.5097      2.00000
      8       3.5097      2.00000
      9       3.9785      2.00000
     10       3.9785      2.00000
     11       9.5343     -0.00000
     12       9.5343     -0.00000
     13      11.5921     -0.00000
     14      11.5921     -0.00000
     15      12.3499     -0.00000
     16      12.3499     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6250      2.00000
      2      -3.3565      2.00000
      3      -1.1886      2.00000
      4      -0.8945      2.00000
      5       3.0868      2.00000
      6       3.2845      2.00000
      7       5.5125      2.00000
      8       5.8518      2.00000
      9       6.0378      2.00000
     10       6.1484      2.00000
     11       7.4779     -0.01401
     12       7.8523     -0.00000
     13       8.4718     -0.00000
     14       8.5511     -0.00000
     15      11.7405     -0.00000
     16      11.9655     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5446      2.00000
      2      -3.2863      2.00000
      3      -1.1007      2.00000
      4      -0.8162      2.00000
      5       3.1440      2.00000
      6       3.3317      2.00000
      7       4.0892      2.00000
      8       4.3267      2.00000
      9       6.2075      2.00000
     10       6.4741      2.00021
     11       7.6781     -0.00015
     12       7.8710     -0.00000
     13       9.9389     -0.00000
     14      10.1038     -0.00000
     15      11.2654     -0.00000
     16      11.4521     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3251      2.00000
      2      -3.1035      2.00000
      3      -0.8578      2.00000
      4      -0.6092      2.00000
      5       2.7449      2.00000
      6       2.9494      2.00000
      7       3.2946      2.00000
      8       3.4493      2.00000
      9       4.8371      2.00000
     10       5.0664      2.00000
     11       9.6479     -0.00000
     12       9.8063     -0.00000
     13      10.2118     -0.00000
     14      10.3609     -0.00000
     15      11.8625     -0.00000
     16      11.9931     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0450      2.00000
      2      -2.9058      2.00000
      3      -0.5410      2.00000
      4      -0.3795      2.00000
      5       1.8397      2.00000
      6       1.9700      2.00000
      7       3.4703      2.00000
      8       3.5635      2.00000
      9       3.8861      2.00000
     10       4.0348      2.00000
     11       9.4752     -0.00000
     12       9.5622     -0.00000
     13      11.4520     -0.00000
     14      11.5410     -0.00000
     15      12.3053     -0.00000
     16      12.4081     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8607      2.00000
      2      -2.8607      2.00000
      3      -0.3264      2.00000
      4      -0.3264      2.00000
      5       1.5572      2.00000
      6       1.5572      2.00000
      7       3.5304      2.00000
      8       3.5304      2.00000
      9       3.6337      2.00000
     10       3.6337      2.00000
     11       9.2415     -0.00000
     12       9.2415     -0.00000
     13      12.3391     -0.00000
     14      12.3391     -0.00000
     15      12.4122     -0.00000
     16      12.4122     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1239      2.00000
      2      -3.2718      2.00000
      3      -0.1525      2.00000
      4       1.9278      2.00000
      5       2.2948      2.00000
      6       3.6031      2.00000
      7       3.8185      2.00000
      8       5.1204      2.00000
      9       5.2968      2.00000
     10       6.4545      2.00012
     11       8.7618     -0.00000
     12       9.3971     -0.00000
     13      10.4966     -0.00000
     14      10.5389     -0.00000
     15      11.2678     -0.00000
     16      12.0433     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0125      2.00000
      2      -3.1594      2.00000
      3      -0.5733      2.00000
      4       1.4462      2.00000
      5       2.4010      2.00000
      6       3.9221      2.00000
      7       3.9540      2.00000
      8       5.4135      2.00000
      9       5.4853      2.00000
     10       6.2865      2.00000
     11       8.8602     -0.00000
     12       9.6269     -0.00000
     13       9.9190     -0.00000
     14       9.9656     -0.00000
     15      11.2392     -0.00000
     16      11.5764     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6804      2.00000
      2      -2.8240      2.00000
      3      -1.4859      2.00000
      4       0.4582      2.00000
      5       2.7170      2.00000
      6       4.3502      2.00000
      7       4.6140      2.00000
      8       5.4103      2.00000
      9       5.8773      2.00000
     10       6.5111      2.00056
     11       8.3995     -0.00000
     12       8.6514     -0.00000
     13       9.2487     -0.00000
     14       9.9938     -0.00000
     15      10.5101     -0.00000
     16      11.0712     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1347      2.00000
      2      -2.4842      2.00000
      3      -2.2715      2.00000
      4      -0.5841      2.00000
      5       3.2272      2.00000
      6       4.6515      2.00000
      7       5.0523      2.00000
      8       5.4293      2.00000
      9       6.5662      2.00213
     10       7.1050      0.70752
     11       7.3178     -0.07085
     12       7.4799     -0.01356
     13       8.6819     -0.00000
     14       9.3611     -0.00000
     15       9.7486     -0.00000
     16      11.1994     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3915      2.00000
      2      -3.3915      2.00000
      3      -1.5153      2.00000
      4      -1.5153      2.00000
      5       3.8987      2.00000
      6       3.8987      2.00000
      7       5.9218      2.00000
      8       5.9218      2.00000
      9       6.4165      2.00004
     10       6.4165      2.00004
     11       7.4908     -0.01125
     12       7.4908     -0.01125
     13       8.3144     -0.00000
     14       8.3144     -0.00000
     15      10.4247     -0.00000
     16      10.4247     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0126      2.00000
      2      -3.1499      2.00000
      3      -0.5336      2.00000
      4       1.4585      2.00000
      5       2.3912      2.00000
      6       3.7416      2.00000
      7       4.0458      2.00000
      8       5.2708      2.00000
      9       5.5874      2.00000
     10       6.3093      2.00000
     11       8.8801     -0.00000
     12       9.6965     -0.00000
     13       9.7671     -0.00000
     14      10.0635     -0.00000
     15      11.2950     -0.00000
     16      11.3369     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9022      2.00000
      2      -3.0386      2.00000
      3      -0.8164      2.00000
      4       1.1622      2.00000
      5       2.4957      2.00000
      6       3.2774      2.00000
      7       4.7932      2.00000
      8       4.8922      2.00000
      9       5.9132      2.00000
     10       6.6802      2.01883
     11       8.2808     -0.00000
     12       9.0240     -0.00000
     13       9.9267     -0.00000
     14      10.2638     -0.00000
     15      10.7531     -0.00000
     16      11.4921     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5741      2.00000
      2      -2.7069      2.00000
      3      -1.5461      2.00000
      4       0.3972      2.00000
      5       2.8047      2.00000
      6       3.2393      2.00000
      7       4.7506      2.00000
      8       5.4631      2.00000
      9       5.9515      2.00000
     10       6.8406      2.06883
     11       7.7358     -0.00003
     12       8.4834     -0.00000
     13       9.3317     -0.00000
     14      10.2684     -0.00000
     15      11.2702     -0.00000
     16      11.4585     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0374      2.00000
      2      -2.4488      2.00000
      3      -2.1631      2.00000
      4      -0.5391      2.00000
      5       3.3003      2.00000
      6       3.6705      2.00000
      7       4.6566      2.00000
      8       5.3198      2.00000
      9       5.5236      2.00000
     10       7.0107      1.47773
     11       7.1627      0.30047
     12       8.8407     -0.00000
     13       9.1696     -0.00000
     14       9.8600     -0.00000
     15      10.9821     -0.00000
     16      11.1536     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3135      2.00000
      2      -3.3135      2.00000
      3      -1.4261      2.00000
      4      -1.4261      2.00000
      5       3.9381      2.00000
      6       3.9381      2.00000
      7       4.4725      2.00000
      8       4.4725      2.00000
      9       6.0892      2.00000
     10       6.0892      2.00000
     11       8.0702     -0.00000
     12       8.0702     -0.00000
     13       9.8977     -0.00000
     14       9.8977     -0.00000
     15      10.4935     -0.00000
     16      10.4935     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6755      2.00000
      2      -2.8004      2.00000
      3      -1.4117      2.00000
      4       0.4950      2.00000
      5       2.7023      2.00000
      6       4.1596      2.00000
      7       4.5844      2.00000
      8       5.5174      2.00000
      9       5.7074      2.00000
     10       6.4852      2.00028
     11       8.3800     -0.00000
     12       8.5253     -0.00000
     13       9.2972     -0.00000
     14       9.9206     -0.00000
     15      10.3157     -0.00000
     16      11.2749     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5693      2.00000
      2      -2.6927      2.00000
      3      -1.4936      2.00000
      4       0.4235      2.00000
      5       2.7997      2.00000
      6       3.1520      2.00000
      7       4.7310      2.00000
      8       5.4866      2.00000
      9       5.8911      2.00000
     10       6.7892      2.06329
     11       7.6581     -0.00026
     12       8.4399     -0.00000
     13       9.3533     -0.00000
     14      10.1881     -0.00000
     15      11.1985     -0.00000
     16      11.5435     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2555      2.00000
      2      -2.3739      2.00000
      3      -1.8079      2.00000
      4       0.1239      2.00000
      5       2.4923      2.00000
      6       3.0843      2.00000
      7       4.0510      2.00000
      8       5.2123      2.00000
      9       5.2766      2.00000
     10       6.9269      1.92984
     11       7.4140     -0.03530
     12       9.2195     -0.00000
     13       9.6408     -0.00000
     14      10.6281     -0.00000
     15      11.3062     -0.00000
     16      11.8234     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7518      2.00000
      2      -2.3944      2.00000
      3      -1.8607      2.00000
      4      -0.4695      2.00000
      5       2.4920      2.00000
      6       3.5217      2.00000
      7       4.0212      2.00000
      8       4.0404      2.00000
      9       4.7510      2.00000
     10       5.6595      2.00000
     11       8.7955     -0.00000
     12      10.0653     -0.00000
     13      10.4878     -0.00000
     14      10.6658     -0.00000
     15      11.0406     -0.00000
     16      11.3998     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1002      2.00000
      2      -3.1002      2.00000
      3      -1.1937      2.00000
      4      -1.1937      2.00000
      5       3.0461      2.00000
      6       3.0461      2.00000
      7       4.0710      2.00000
      8       4.0710      2.00000
      9       4.7149      2.00000
     10       4.7149      2.00000
     11       9.9771     -0.00000
     12       9.9771     -0.00000
     13      10.5883     -0.00000
     14      10.5883     -0.00000
     15      11.1630     -0.00000
     16      11.1630     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1236      2.00000
      2      -2.4037      2.00000
      3      -2.2330      2.00000
      4      -0.5406      2.00000
      5       3.2103      2.00000
      6       4.7690      2.00000
      7       4.8452      2.00000
      8       5.3341      2.00000
      9       6.4159      2.00004
     10       7.0273      1.35154
     11       7.2293      0.02144
     12       7.3250     -0.07017
     13       8.5680     -0.00000
     14       9.1205     -0.00000
     15       9.8502     -0.00000
     16      11.1442     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0266      2.00000
      2      -2.3768      2.00000
      3      -2.1337      2.00000
      4      -0.5042      2.00000
      5       3.2921      2.00000
      6       3.5415      2.00000
      7       4.7656      2.00000
      8       5.2404      2.00000
      9       5.4539      2.00000
     10       6.8623      2.05726
     11       7.1093      0.67348
     12       8.6564     -0.00000
     13       9.0362     -0.00000
     14       9.9137     -0.00000
     15      10.7347     -0.00000
     16      11.0605     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7462      2.00000
      2      -2.3515      2.00000
      3      -1.8458      2.00000
      4      -0.4526      2.00000
      5       2.4254      2.00000
      6       3.5178      2.00000
      7       3.9881      2.00000
      8       4.0380      2.00000
      9       4.7843      2.00000
     10       5.6365      2.00000
     11       8.6883     -0.00000
     12      10.0801     -0.00000
     13      10.3516     -0.00000
     14      10.5872     -0.00000
     15      10.9242     -0.00000
     16      11.3533     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3207      2.00000
      2      -2.4774      2.00000
      3      -1.4074      2.00000
      4      -0.5521      2.00000
      5       1.8942      2.00000
      6       2.8058      2.00000
      7       3.4755      2.00000
      8       3.8563      2.00000
      9       4.4844      2.00000
     10       4.6248      2.00000
     11       9.9942     -0.00000
     12      10.3318     -0.00000
     13      10.3719     -0.00000
     14      10.9540     -0.00000
     15      11.2641     -0.00000
     16      12.0805     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8423      2.00000
      2      -2.8423      2.00000
      3      -0.9150      2.00000
      4      -0.9150      2.00000
      5       2.0589      2.00000
      6       2.0589      2.00000
      7       3.6244      2.00000
      8       3.6244      2.00000
      9       4.3323      2.00000
     10       4.3323      2.00000
     11      10.0857     -0.00000
     12      10.0857     -0.00000
     13      10.9297     -0.00000
     14      10.9297     -0.00000
     15      11.7499     -0.00000
     16      11.7499     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4806      2.00000
      2      -3.2108      2.00000
      3      -1.6128      2.00000
      4      -1.3234      2.00000
      5       3.8261      2.00000
      6       4.0524      2.00000
      7       5.6479      2.00000
      8       5.9892      2.00000
      9       6.1767      2.00000
     10       6.2887      2.00000
     11       7.2004      0.11547
     12       7.5688     -0.00237
     13       8.0573     -0.00000
     14       8.1686     -0.00000
     15      10.3208     -0.00000
     16      10.6069     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4001      2.00000
      2      -3.1405      2.00000
      3      -1.5275      2.00000
      4      -1.2482      2.00000
      5       3.8728      2.00000
      6       4.0891      2.00000
      7       4.2392      2.00000
      8       4.4762      2.00000
      9       5.9007      2.00000
     10       6.1622      2.00000
     11       7.8108     -0.00000
     12       8.0039     -0.00000
     13       9.5549     -0.00000
     14       9.7445     -0.00000
     15      10.3834     -0.00000
     16      10.6537     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1801      2.00000
      2      -2.9574      2.00000
      3      -1.2929      2.00000
      4      -1.0504      2.00000
      5       2.8749      2.00000
      6       3.0802      2.00000
      7       4.0255      2.00000
      8       4.1969      2.00000
      9       4.5823      2.00000
     10       4.7848      2.00000
     11       9.7542     -0.00000
     12       9.8992     -0.00000
     13      10.4247     -0.00000
     14      10.6255     -0.00000
     15      11.0155     -0.00000
     16      11.2075     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8993      2.00000
      2      -2.7594      2.00000
      3      -0.9887      2.00000
      4      -0.8331      2.00000
      5       1.9682      2.00000
      6       2.0991      2.00000
      7       3.5654      2.00000
      8       3.7026      2.00000
      9       4.2975      2.00000
     10       4.3819      2.00000
     11       9.9855     -0.00000
     12      10.0894     -0.00000
     13      10.8572     -0.00000
     14      10.9642     -0.00000
     15      11.6396     -0.00000
     16      11.7201     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7143      2.00000
      2      -2.7143      2.00000
      3      -0.7837      2.00000
      4      -0.7837      2.00000
      5       1.6831      2.00000
      6       1.6831      2.00000
      7       3.2772      2.00000
      8       3.2772      2.00000
      9       4.3981      2.00000
     10       4.3981      2.00000
     11       9.7830     -0.00000
     12       9.7830     -0.00000
     13      10.9823     -0.00000
     14      10.9823     -0.00000
     15      12.4881     -0.00000
     16      12.4881     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1076      2.00000
      2      -2.4274      2.00000
      3      -2.2714      2.00000
      4      -0.4817      2.00000
      5       3.2840      2.00000
      6       4.6596      2.00000
      7       4.8629      2.00000
      8       5.3540      2.00000
      9       6.3829      2.00001
     10       6.9985      1.56375
     11       7.1859      0.17841
     12       7.2973     -0.06825
     13       8.6245     -0.00000
     14       9.1948     -0.00000
     15       9.7112     -0.00000
     16      11.3342     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0110      2.00000
      2      -2.3987      2.00000
      3      -2.1715      2.00000
      4      -0.4491      2.00000
      5       3.3644      2.00000
      6       3.5543      2.00000
      7       4.6533      2.00000
      8       5.2290      2.00000
      9       5.4253      2.00000
     10       6.8853      2.03027
     11       7.1711      0.25326
     12       8.6038     -0.00000
     13       9.0133     -0.00000
     14       9.7729     -0.00000
     15      10.8025     -0.00000
     16      11.2022     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7318      2.00000
      2      -2.3675      2.00000
      3      -1.8810      2.00000
      4      -0.4118      2.00000
      5       2.4314      2.00000
      6       3.5849      2.00000
      7       3.9619      2.00000
      8       4.0066      2.00000
      9       4.7343      2.00000
     10       5.6909      2.00000
     11       8.7144     -0.00000
     12       9.9673     -0.00000
     13      10.3223     -0.00000
     14      10.5815     -0.00000
     15      10.8905     -0.00000
     16      11.4699     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3092      2.00000
      2      -2.4827      2.00000
      3      -1.4361      2.00000
      4      -0.5387      2.00000
      5       1.8888      2.00000
      6       2.7834      2.00000
      7       3.4872      2.00000
      8       3.9267      2.00000
      9       4.5122      2.00000
     10       4.5986      2.00000
     11       9.9713     -0.00000
     12      10.2352     -0.00000
     13      10.3945     -0.00000
     14      10.8631     -0.00000
     15      11.3190     -0.00000
     16      12.0854     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8369      2.00000
      2      -2.8369      2.00000
      3      -0.9288      2.00000
      4      -0.9288      2.00000
      5       2.0424      2.00000
      6       2.0424      2.00000
      7       3.6794      2.00000
      8       3.6794      2.00000
      9       4.3316      2.00000
     10       4.3316      2.00000
     11      10.0196     -0.00000
     12      10.0196     -0.00000
     13      10.8840     -0.00000
     14      10.8840     -0.00000
     15      11.7940     -0.00000
     16      11.7940     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6645      2.00000
      2      -2.8270      2.00000
      3      -1.4355      2.00000
      4       0.5573      2.00000
      5       2.7530      2.00000
      6       4.1715      2.00000
      7       4.5953      2.00000
      8       5.3972      2.00000
      9       5.6855      2.00000
     10       6.4772      2.00023
     11       8.3469     -0.00000
     12       8.5047     -0.00000
     13       9.1874     -0.00000
     14       9.9870     -0.00000
     15      10.3999     -0.00000
     16      11.3229     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5584      2.00000
      2      -2.7189      2.00000
      3      -1.5137      2.00000
      4       0.4764      2.00000
      5       2.8496      2.00000
      6       3.1552      2.00000
      7       4.7056      2.00000
      8       5.4150      2.00000
      9       5.9141      2.00000
     10       6.7558      2.04886
     11       7.6166     -0.00077
     12       8.5160     -0.00000
     13       9.2643     -0.00000
     14      10.1533     -0.00000
     15      11.2225     -0.00000
     16      11.5953     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2453      2.00000
      2      -2.3988      2.00000
      3      -1.8179      2.00000
      4       0.1499      2.00000
      5       2.4828      2.00000
      6       3.1318      2.00000
      7       4.0721      2.00000
      8       5.1641      2.00000
      9       5.2416      2.00000
     10       7.0013      1.54439
     11       7.4458     -0.02314
     12       9.1505     -0.00000
     13       9.5509     -0.00000
     14      10.5907     -0.00000
     15      11.3116     -0.00000
     16      11.9018     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7429      2.00000
      2      -2.3942      2.00000
      3      -1.8826      2.00000
      4      -0.4704      2.00000
      5       2.4705      2.00000
      6       3.5656      2.00000
      7       3.9882      2.00000
      8       4.1062      2.00000
      9       4.7250      2.00000
     10       5.7254      2.00000
     11       8.8342     -0.00000
     12       9.9827     -0.00000
     13      10.4141     -0.00000
     14      10.5638     -0.00000
     15      11.0869     -0.00000
     16      11.4012     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0940      2.00000
      2      -3.0940      2.00000
      3      -1.2091      2.00000
      4      -1.2091      2.00000
      5       3.0185      2.00000
      6       3.0185      2.00000
      7       4.1187      2.00000
      8       4.1187      2.00000
      9       4.7506      2.00000
     10       4.7506      2.00000
     11       9.9993     -0.00000
     12       9.9993     -0.00000
     13      10.5396     -0.00000
     14      10.5396     -0.00000
     15      11.0705     -0.00000
     16      11.0705     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0070      2.00000
      2      -3.1634      2.00000
      3      -0.5508      2.00000
      4       1.5076      2.00000
      5       2.4165      2.00000
      6       3.7475      2.00000
      7       4.0549      2.00000
      8       5.2599      2.00000
      9       5.5035      2.00000
     10       6.3078      2.00000
     11       8.8421     -0.00000
     12       9.6754     -0.00000
     13       9.7361     -0.00000
     14      10.0664     -0.00000
     15      11.3581     -0.00000
     16      11.3988     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8967      2.00000
      2      -3.0519      2.00000
      3      -0.8282      2.00000
      4       1.1946      2.00000
      5       2.5210      2.00000
      6       3.2677      2.00000
      7       4.8181      2.00000
      8       4.9108      2.00000
      9       5.8332      2.00000
     10       6.6642      2.01457
     11       8.2496     -0.00000
     12       8.9683     -0.00000
     13      10.0115     -0.00000
     14      10.2841     -0.00000
     15      10.7584     -0.00000
     16      11.4797     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5688      2.00000
      2      -2.7197      2.00000
      3      -1.5495      2.00000
      4       0.4059      2.00000
      5       2.8292      2.00000
      6       3.2149      2.00000
      7       4.8247      2.00000
      8       5.4109      2.00000
      9       5.9879      2.00000
     10       6.8027      2.06765
     11       7.6724     -0.00017
     12       8.5687     -0.00000
     13       9.2789     -0.00000
     14      10.3132     -0.00000
     15      11.2067     -0.00000
     16      11.4499     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0326      2.00000
      2      -2.4473      2.00000
      3      -2.1746      2.00000
      4      -0.5428      2.00000
      5       3.3229      2.00000
      6       3.6387      2.00000
      7       4.6845      2.00000
      8       5.3595      2.00000
      9       5.4845      2.00000
     10       7.0549      1.12648
     11       7.2450     -0.01389
     12       8.7499     -0.00000
     13       9.2024     -0.00000
     14       9.8330     -0.00000
     15      10.8741     -0.00000
     16      11.1139     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3098      2.00000
      2      -3.3098      2.00000
      3      -1.4352      2.00000
      4      -1.4352      2.00000
      5       3.9587      2.00000
      6       3.9587      2.00000
      7       4.4337      2.00000
      8       4.4337      2.00000
      9       6.1637      2.00000
     10       6.1637      2.00000
     11       8.1154     -0.00000
     12       8.1154     -0.00000
     13       9.7923     -0.00000
     14       9.7923     -0.00000
     15      10.4640     -0.00000
     16      10.4640     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6998      2.00000
      2      -4.0352      2.00000
      3       0.2939      2.00000
      4       1.0207      2.00000
      5       3.9873      2.00000
      6       4.0461      2.00000
      7       4.1836      2.00000
      8       4.5501      2.00000
      9       4.7387      2.00000
     10       6.3047      2.00000
     11       8.3893     -0.00000
     12       9.7889     -0.00000
     13      10.4417     -0.00000
     14      10.6903     -0.00000
     15      10.8919     -0.00000
     16      10.9342     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5883      2.00000
      2      -3.9234      2.00000
      3      -0.1326      2.00000
      4       0.5780      2.00000
      5       4.1529      2.00000
      6       4.2979      2.00000
      7       4.3383      2.00000
      8       4.8595      2.00000
      9       4.9140      2.00000
     10       6.4106      2.00003
     11       8.1335     -0.00000
     12      10.0073     -0.00000
     13      10.2969     -0.00000
     14      10.3434     -0.00000
     15      10.4654     -0.00000
     16      10.6179     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2558      2.00000
      2      -3.5900      2.00000
      3      -1.0525      2.00000
      4      -0.3624      2.00000
      5       4.4691      2.00000
      6       4.7248      2.00000
      7       5.0043      2.00000
      8       5.3027      2.00000
      9       5.5869      2.00000
     10       6.7184      2.03223
     11       7.5017     -0.00926
     12       8.7893     -0.00000
     13       9.1524     -0.00000
     14       9.3839     -0.00000
     15       9.7017     -0.00000
     16       9.7998     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7094      2.00000
      2      -3.0417      2.00000
      3      -2.0551      2.00000
      4      -1.3772      2.00000
      5       4.9751      2.00000
      6       5.3847      2.00000
      7       5.7918      2.00000
      8       6.0005      2.00000
      9       6.1412      2.00000
     10       6.9619      1.78223
     11       7.1458      0.40604
     12       7.4964     -0.01018
     13       8.0374     -0.00000
     14       8.0995     -0.00000
     15       8.6268     -0.00000
     16       8.8616     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9649      2.00000
      2      -2.9649      2.00000
      3      -2.2936      2.00000
      4      -2.2936      2.00000
      5       5.6068      2.00000
      6       5.6068      2.00000
      7       6.3244      2.00000
      8       6.3244      2.00000
      9       6.7127      2.02995
     10       6.7127      2.02995
     11       6.9504      1.83789
     12       6.9504      1.83789
     13       7.6086     -0.00093
     14       7.6086     -0.00093
     15       8.0830     -0.00000
     16       8.0830     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5909      2.00000
      2      -3.9134      2.00000
      3      -0.0842      2.00000
      4       0.5875      2.00000
      5       4.1238      2.00000
      6       4.1370      2.00000
      7       4.4172      2.00000
      8       4.7001      2.00000
      9       5.0123      2.00000
     10       6.4361      2.00007
     11       8.1970     -0.00000
     12      10.0896     -0.00000
     13      10.1760     -0.00000
     14      10.3513     -0.00000
     15      10.4788     -0.00000
     16      10.6910     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4804      2.00000
      2      -3.8028      2.00000
      3      -0.3719      2.00000
      4       0.3062      2.00000
      5       3.6619      2.00000
      6       4.2032      2.00000
      7       4.2487      2.00000
      8       5.2609      2.00000
      9       5.8653      2.00000
     10       6.5365      2.00106
     11       8.0136     -0.00000
     12       8.7410     -0.00000
     13       9.2615     -0.00000
     14      10.1860     -0.00000
     15      10.6371     -0.00000
     16      11.1447     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1517      2.00000
      2      -3.4735      2.00000
      3      -1.1105      2.00000
      4      -0.4268      2.00000
      5       3.6364      2.00000
      6       4.1600      2.00000
      7       4.5513      2.00000
      8       6.3018      2.00000
      9       6.7510      2.04663
     10       6.7908      2.06389
     11       7.3495     -0.06369
     12       7.6280     -0.00057
     13       7.8411     -0.00000
     14       9.6407     -0.00000
     15      10.6511     -0.00000
     16      11.3359     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6140      2.00000
      2      -2.9347      2.00000
      3      -2.0197      2.00000
      4      -1.3364      2.00000
      5       4.0785      2.00000
      6       4.5882      2.00000
      7       5.0296      2.00000
      8       5.9308      2.00000
      9       6.4653      2.00016
     10       6.5322      2.00096
     11       7.3507     -0.06326
     12       7.4068     -0.03844
     13       8.2239     -0.00000
     14       8.9182     -0.00000
     15       9.6026     -0.00000
     16      10.3217     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8881      2.00000
      2      -2.8881      2.00000
      3      -2.2070      2.00000
      4      -2.2070      2.00000
      5       4.8569      2.00000
      6       4.8569      2.00000
      7       5.2937      2.00000
      8       5.2937      2.00000
      9       5.8650      2.00000
     10       5.8650      2.00000
     11       7.9417     -0.00000
     12       7.9417     -0.00000
     13       8.6061     -0.00000
     14       8.6061     -0.00000
     15       9.2368     -0.00000
     16       9.2368     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2560      2.00000
      2      -3.5653      2.00000
      3      -0.9667      2.00000
      4      -0.3297      2.00000
      5       4.4422      2.00000
      6       4.5407      2.00000
      7       4.9680      2.00000
      8       5.1327      2.00000
      9       5.5764      2.00000
     10       6.7713      2.05595
     11       7.6130     -0.00084
     12       8.7891     -0.00000
     13       9.0417     -0.00000
     14       9.3039     -0.00000
     15       9.5924     -0.00000
     16       9.6676     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1495      2.00000
      2      -3.4587      2.00000
      3      -1.0499      2.00000
      4      -0.4033      2.00000
      5       3.5362      2.00000
      6       4.1248      2.00000
      7       4.5387      2.00000
      8       6.2380      2.00000
      9       6.7120      2.02968
     10       6.8022      2.06752
     11       7.3091     -0.07065
     12       7.6687     -0.00019
     13       7.7926     -0.00000
     14       9.6165     -0.00000
     15      10.5948     -0.00000
     16      11.1312     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8349      2.00000
      2      -3.1437      2.00000
      3      -1.3692      2.00000
      4      -0.7002      2.00000
      5       2.8816      2.00000
      6       3.4421      2.00000
      7       4.8062      2.00000
      8       5.6834      2.00000
      9       6.2671      2.00000
     10       6.9753      1.70993
     11       7.2293      0.02151
     12       7.7352     -0.00003
     13       8.6546     -0.00000
     14       9.4250     -0.00000
     15      11.7015     -0.00000
     16      12.0814     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3294      2.00000
      2      -2.6378      2.00000
      3      -1.9630      2.00000
      4      -1.2775      2.00000
      5       2.8918      2.00000
      6       3.4316      2.00000
      7       4.4078      2.00000
      8       4.8652      2.00000
      9       5.4376      2.00000
     10       6.5279      2.00086
     11       7.6635     -0.00022
     12       8.6247     -0.00000
     13       9.4340     -0.00000
     14       9.9866     -0.00000
     15      11.4212     -0.00000
     16      12.1020     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6744      2.00000
      2      -2.6744      2.00000
      3      -1.9835      2.00000
      4      -1.9835      2.00000
      5       3.4554      2.00000
      6       3.4554      2.00000
      7       3.9826      2.00000
      8       3.9826      2.00000
      9       5.9335      2.00000
     10       5.9335      2.00000
     11       8.2113     -0.00000
     12       8.2113     -0.00000
     13      10.4517     -0.00000
     14      10.4517     -0.00000
     15      11.1480     -0.00000
     16      11.1480     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7057      2.00000
      2      -3.0020      2.00000
      3      -1.9629      2.00000
      4      -1.3374      2.00000
      5       4.9404      2.00000
      6       5.2259      2.00000
      7       5.6764      2.00000
      8       5.8347      2.00000
      9       6.1244      2.00000
     10       7.0067      1.50665
     11       7.1919      0.15098
     12       7.4330     -0.02767
     13       7.9414     -0.00000
     14       7.9553     -0.00000
     15       8.4215     -0.00000
     16       8.8281     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6083      2.00000
      2      -2.9045      2.00000
      3      -1.9363      2.00000
      4      -1.3050      2.00000
      5       3.9275      2.00000
      6       4.5461      2.00000
      7       5.0072      2.00000
      8       5.8586      2.00000
      9       6.4504      2.00011
     10       6.5883      2.00346
     11       7.2173      0.05568
     12       7.4591     -0.01897
     13       8.0473     -0.00000
     14       8.8782     -0.00000
     15       9.5128     -0.00000
     16      10.0535     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3263      2.00000
      2      -2.6225      2.00000
      3      -1.9122      2.00000
      4      -1.2629      2.00000
      5       2.8119      2.00000
      6       3.4155      2.00000
      7       4.3736      2.00000
      8       4.8452      2.00000
      9       5.4244      2.00000
     10       6.5969      2.00415
     11       7.6926     -0.00010
     12       8.5784     -0.00000
     13       9.3373     -0.00000
     14       9.8635     -0.00000
     15      11.3281     -0.00000
     16      11.8497     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8977      2.00000
      2      -2.1952      2.00000
      3      -2.0423      2.00000
      4      -1.3664      2.00000
      5       2.2838      2.00000
      6       2.8587      2.00000
      7       3.2133      2.00000
      8       3.7541      2.00000
      9       5.7121      2.00000
     10       6.4425      2.00009
     11       8.0423     -0.00000
     12       8.6526     -0.00000
     13      10.8772     -0.00000
     14      11.5603     -0.00000
     15      11.5672     -0.00000
     16      12.3311     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4138      2.00000
      2      -2.4138      2.00000
      3      -1.7184      2.00000
      4      -1.7184      2.00000
      5       2.4576      2.00000
      6       2.4576      2.00000
      7       3.0116      2.00000
      8       3.0116      2.00000
      9       6.1150      2.00000
     10       6.1150      2.00000
     11       8.4091     -0.00000
     12       8.4091     -0.00000
     13      11.6992     -0.00000
     14      11.6992     -0.00000
     15      12.1290     -0.00000
     16      12.1290     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0559      2.00000
      2      -2.7821      2.00000
      3      -2.3873      2.00000
      4      -2.1068      2.00000
      5       5.5278      2.00000
      6       5.7701      2.00000
      7       6.0358      2.00000
      8       6.3823      2.00001
      9       6.5506      2.00149
     10       6.6106      2.00548
     11       6.6499      2.01143
     12       6.9667      1.75761
     13       7.3414     -0.06642
     14       7.4567     -0.01968
     15       7.9998     -0.00000
     16       8.2629     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9749      2.00000
      2      -2.7114      2.00000
      3      -2.3049      2.00000
      4      -2.0347      2.00000
      5       4.6091      2.00000
      6       4.8497      2.00000
      7       5.1646      2.00000
      8       5.3382      2.00000
      9       5.8167      2.00000
     10       5.9798      2.00000
     11       7.8314     -0.00000
     12       7.9686     -0.00000
     13       8.4572     -0.00000
     14       8.5789     -0.00000
     15       8.9058     -0.00000
     16       9.1008     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7532      2.00000
      2      -2.5268      2.00000
      3      -2.0791      2.00000
      4      -1.8462      2.00000
      5       3.2688      2.00000
      6       3.4774      2.00000
      7       3.8610      2.00000
      8       4.0710      2.00000
      9       5.8761      2.00000
     10       6.0690      2.00000
     11       8.1021     -0.00000
     12       8.3126     -0.00000
     13      10.2404     -0.00000
     14      10.4012     -0.00000
     15      10.8270     -0.00000
     16      10.9999     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4697      2.00000
      2      -2.3270      2.00000
      3      -1.7888      2.00000
      4      -1.6412      2.00000
      5       2.3578      2.00000
      6       2.4910      2.00000
      7       2.9479      2.00000
      8       3.0848      2.00000
      9       6.0779      2.00000
     10       6.1957      2.00000
     11       8.3318     -0.00000
     12       8.4621     -0.00000
     13      11.5688     -0.00000
     14      11.6878     -0.00000
     15      12.0189     -0.00000
     16      12.1153     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2821      2.00000
      2      -2.2821      2.00000
      3      -1.5952      2.00000
      4      -1.5952      2.00000
      5       2.0707      2.00000
      6       2.0707      2.00000
      7       2.6592      2.00000
      8       2.6592      2.00000
      9       6.2138      2.00000
     10       6.2138      2.00000
     11       8.4801     -0.00000
     12       8.4801     -0.00000
     13      11.3499     -0.00000
     14      11.3499     -0.00000
     15      12.8897      0.00000
     16      12.8897      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6750      2.00000
      2      -3.0435      2.00000
      3      -2.0082      2.00000
      4      -1.2757      2.00000
      5       5.0488      2.00000
      6       5.2587      2.00000
      7       5.6984      2.00000
      8       5.7936      2.00000
      9       6.0503      2.00000
     10       6.8876      2.02669
     11       7.0929      0.80672
     12       7.3789     -0.05119
     13       7.8473     -0.00000
     14       8.0240     -0.00000
     15       8.5048     -0.00000
     16       9.0193     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5782      2.00000
      2      -2.9451      2.00000
      3      -1.9783      2.00000
      4      -1.2475      2.00000
      5       3.9533      2.00000
      6       4.5077      2.00000
      7       5.1129      2.00000
      8       5.8040      2.00000
      9       6.4541      2.00012
     10       6.5304      2.00092
     11       7.2646     -0.04437
     12       7.3300     -0.06932
     13       7.9751     -0.00000
     14       9.0556     -0.00000
     15       9.4490     -0.00000
     16      10.1315     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.2986      2.00000
      2      -2.6600      2.00000
      3      -1.9429      2.00000
      4      -1.2207      2.00000
      5       2.8237      2.00000
      6       3.3977      2.00000
      7       4.3261      2.00000
      8       4.9181      2.00000
      9       5.5131      2.00000
     10       6.4996      2.00042
     11       7.5751     -0.00206
     12       8.6581     -0.00000
     13       9.4331     -0.00000
     14       9.7912     -0.00000
     15      11.2798     -0.00000
     16      11.9248     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8754      2.00000
      2      -2.2254      2.00000
      3      -2.0524      2.00000
      4      -1.3525      2.00000
      5       2.2732      2.00000
      6       2.8724      2.00000
      7       3.1688      2.00000
      8       3.8161      2.00000
      9       5.7823      2.00000
     10       6.4069      2.00003
     11       7.9514     -0.00000
     12       8.6893     -0.00000
     13      10.9537     -0.00000
     14      11.4612     -0.00000
     15      11.5319     -0.00000
     16      12.1836     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4035      2.00000
      2      -2.4035      2.00000
      3      -1.7326      2.00000
      4      -1.7326      2.00000
      5       2.4255      2.00000
      6       2.4255      2.00000
      7       3.0556      2.00000
      8       3.0556      2.00000
      9       6.1428      2.00000
     10       6.1428      2.00000
     11       8.3695     -0.00000
     12       8.3695     -0.00000
     13      11.5920     -0.00000
     14      11.5920     -0.00000
     15      12.1984     -0.00000
     16      12.1984     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2348      2.00000
      2      -3.5939      2.00000
      3      -1.0127      2.00000
      4      -0.2663      2.00000
      5       4.5177      2.00000
      6       4.5628      2.00000
      7       4.9955      2.00000
      8       5.1052      2.00000
      9       5.5270      2.00000
     10       6.6838      2.01989
     11       7.4796     -0.01362
     12       8.7268     -0.00000
     13       8.9655     -0.00000
     14       9.3837     -0.00000
     15       9.6876     -0.00000
     16       9.8463     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -3.4869      2.00000
      3      -1.0888      2.00000
      4      -0.3497      2.00000
      5       3.5426      2.00000
      6       4.1137      2.00000
      7       4.6136      2.00000
      8       6.2735      2.00000
      9       6.6477      2.01100
     10       6.7273      2.03596
     11       7.2268      0.02813
     12       7.5644     -0.00261
     13       7.8771     -0.00000
     14       9.7704     -0.00000
     15      10.5416     -0.00000
     16      11.2009     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8151      2.00000
      2      -3.1704      2.00000
      3      -1.3886      2.00000
      4      -0.6735      2.00000
      5       2.8629      2.00000
      6       3.4664      2.00000
      7       4.8761      2.00000
      8       5.6191      2.00000
      9       6.3558      2.00001
     10       6.9075      1.98602
     11       7.1412      0.43663
     12       7.7950     -0.00000
     13       8.5662     -0.00000
     14       9.5139     -0.00000
     15      11.7112     -0.00000
     16      12.0255     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3121      2.00000
      2      -2.6612      2.00000
      3      -1.9625      2.00000
      4      -1.2782      2.00000
      5       2.8500      2.00000
      6       3.4883      2.00000
      7       4.3500      2.00000
      8       4.9427      2.00000
      9       5.4977      2.00000
     10       6.5198      2.00070
     11       7.5888     -0.00150
     12       8.6334     -0.00000
     13       9.5093     -0.00000
     14       9.8811     -0.00000
     15      11.5024     -0.00000
     16      11.9710     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6625      2.00000
      2      -2.6625      2.00000
      3      -1.9997      2.00000
      4      -1.9997      2.00000
      5       3.4007      2.00000
      6       3.4007      2.00000
      7       4.0578      2.00000
      8       4.0578      2.00000
      9       5.9667      2.00000
     10       5.9667      2.00000
     11       8.1626     -0.00000
     12       8.1626     -0.00000
     13      10.5461     -0.00000
     14      10.5461     -0.00000
     15      11.0266     -0.00000
     16      11.0266     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5801      2.00000
      2      -3.9279      2.00000
      3      -0.1178      2.00000
      4       0.6347      2.00000
      5       4.1348      2.00000
      6       4.1752      2.00000
      7       4.4363      2.00000
      8       4.6864      2.00000
      9       4.9802      2.00000
     10       6.3903      2.00002
     11       8.1125     -0.00000
     12      10.0666     -0.00000
     13      10.1172     -0.00000
     14      10.4316     -0.00000
     15      10.5203     -0.00000
     16      10.7161     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4698      2.00000
      2      -3.8171      2.00000
      3      -0.3949      2.00000
      4       0.3383      2.00000
      5       3.6427      2.00000
      6       4.2301      2.00000
      7       4.2848      2.00000
      8       5.3043      2.00000
      9       5.8035      2.00000
     10       6.4920      2.00034
     11       7.9486     -0.00000
     12       8.6627     -0.00000
     13       9.3614     -0.00000
     14      10.2697     -0.00000
     15      10.6779     -0.00000
     16      11.1537     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1416      2.00000
      2      -3.4872      2.00000
      3      -1.1172      2.00000
      4      -0.4177      2.00000
      5       3.5892      2.00000
      6       4.2244      2.00000
      7       4.5867      2.00000
      8       6.3615      2.00001
      9       6.6891      2.02152
     10       6.7486      2.04552
     11       7.2664     -0.04647
     12       7.5881     -0.00153
     13       7.9356     -0.00000
     14       9.6728     -0.00000
     15      10.7287     -0.00000
     16      11.2369     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6048      2.00000
      2      -2.9471      2.00000
      3      -2.0169      2.00000
      4      -1.3403      2.00000
      5       4.0161      2.00000
      6       4.6738      2.00000
      7       5.0620      2.00000
      8       5.8582      2.00000
      9       6.4858      2.00029
     10       6.6050      2.00489
     11       7.3597     -0.05971
     12       7.4294     -0.02906
     13       8.1184     -0.00000
     14       8.9199     -0.00000
     15       9.6982     -0.00000
     16      10.1991     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8810      2.00000
      2      -2.8810      2.00000
      3      -2.2167      2.00000
      4      -2.2167      2.00000
      5       4.7906      2.00000
      6       4.7906      2.00000
      7       5.3724      2.00000
      8       5.3724      2.00000
      9       5.8978      2.00000
     10       5.8978      2.00000
     11       7.9218     -0.00000
     12       7.9218     -0.00000
     13       8.6877     -0.00000
     14       8.6877     -0.00000
     15       9.1168     -0.00000
     16       9.1168     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.632 -67.071  -0.003  -0.000  -0.000  -0.004  -0.000  -0.000
-67.071 115.927   0.004   0.000   0.000   0.006   0.000   0.000
 -0.003   0.004   9.161  -0.000  -0.000  14.589  -0.000  -0.000
 -0.000   0.000  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589
 -0.004   0.006  14.589  -0.000  -0.000  23.242  -0.000  -0.000
 -0.000   0.000  -0.000  14.588  -0.000  -0.000  23.241  -0.000
 -0.000   0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.242
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000
 -0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.003   0.000   0.000   0.003   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006  -0.003  -0.000   0.000   0.001   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.003  -0.003   2.584   0.004   0.000  -0.650  -0.003   0.000   0.000   0.004   0.013   0.000  -0.001
  0.000  -0.000   0.004   2.608   0.000  -0.003  -0.655   0.000   0.000   0.008  -0.006   0.000  -0.001
  0.000   0.000   0.000   0.000   2.608  -0.000   0.000  -0.663  -0.017   0.000   0.000   0.002   0.000
  0.003   0.001  -0.650  -0.003   0.000   0.194   0.001   0.000   0.000  -0.001  -0.004   0.000   0.000
  0.000   0.000  -0.003  -0.655   0.000   0.001   0.196   0.000   0.000  -0.002   0.001   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.663   0.000   0.000   0.198   0.004   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.017   0.000   0.000   0.004   0.023  -0.000  -0.000  -0.002   0.000
 -0.000   0.000   0.004   0.008   0.000  -0.001  -0.002   0.000  -0.000   0.006   0.003   0.000  -0.000
 -0.001  -0.000   0.013  -0.006   0.000  -0.004   0.001   0.000  -0.000   0.003   0.023   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.001  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96259    -7.96259    -7.96259
  Ewald    -217.71101  -220.55788  -219.63795    -0.00000     1.02644     0.00000
  Hartree     7.17249     6.63501     7.02019    -0.00000     0.20096    -0.00000
  E(xc)     -80.05120   -80.06263   -80.08528    -0.00000     0.01127     0.00000
  Local     -97.52864   -94.34351   -96.32897    -0.00000    -1.13865     0.00000
  n-local   330.33865   330.25465   330.61974    -0.28550    -0.02571    -1.77088
  augment   -68.23606   -68.30282   -68.37371     0.00000     0.03682     0.00000
  Kinetic   133.86634   134.59834   134.79719     0.85552    -0.27845    -0.08833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11202     0.25857     0.04862     0.00000    -0.16734     0.00000
  in kB      -1.49863     3.45928     0.65046     0.00000    -2.23866     0.00000
  external pressure =        0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.76
      direct lattice vectors                 reciprocal lattice vectors
     4.430150531  0.000000000  0.000000000     0.225725964  0.000000000  0.000000000
     0.000000000  4.336917280 -0.411740904     0.000000000  0.228237174 -0.024661762
     0.000000000  0.666678381  6.169907579     0.000000000  0.015231116  0.160431211

  length of vectors
     4.430150531  4.356418490  6.205821428     0.225725964  0.229565699  0.161152600


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.332E-13 -.115E+01 -.165E+00   -.616E-14 0.136E+01 0.192E+00   0.000E+00 -.881E-01 -.279E-01   0.106E-14 0.217E-03 -.306E-03
   -.172E-13 0.172E+01 -.562E+00   0.530E-14 -.259E+01 0.760E+00   0.000E+00 0.817E+00 -.192E+00   -.833E-15 0.121E-04 -.137E-03
   -.331E-13 -.172E+01 0.562E+00   0.160E-14 0.259E+01 -.760E+00   0.000E+00 -.817E+00 0.192E+00   0.931E-15 -.121E-04 0.137E-03
   -.184E-13 0.115E+01 0.165E+00   -.483E-15 -.136E+01 -.192E+00   0.000E+00 0.881E-01 0.279E-01   -.966E-15 -.217E-03 0.306E-03
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.161E-05 0.151E-04   0.265E-15 0.888E-15 0.000E+00   0.000E+00 -.416E-16 -.139E-16   0.190E-15 -.106E-09 -.287E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.32261      3.64430      4.32083         0.000000      0.122578     -0.000905
      1.10754      1.52696      4.53369         0.000000     -0.053061      0.005604
      3.32261      3.47663      1.22448         0.000000      0.053061     -0.005604
      1.10754      1.35929      1.43734         0.000000     -0.122578      0.000905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.36835992 eV

  energy  without entropy=      -16.37267157  energy(sigma->0) =      -16.36979713
 
 d Force =-0.1848079E-03[-0.429E-02, 0.392E-02]  d Energy =-0.1629957E-02 0.145E-02
 d Force =-0.1650372E+00[-0.217E+00,-0.114E+00]  d Ewald  =-0.1316166E+00-0.334E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.9022: real time    5.0177


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0064: real time    0.0112
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9080: real time    0.9159
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9266: real time    0.9392

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.1231002E-02  (-0.5003449E-01)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1821033 magnetization 

 Broyden mixing:
  rms(total) = 0.17154E-01    rms(broyden)= 0.17153E-01
  rms(prec ) = 0.30358E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96212933
  Ewald energy   TEWEN  =      -657.99292702
  -Hartree energ DENC   =       -20.75679698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49400725
  PAW double counting   =      1140.36635164     -924.74316528
  entropy T*S    EENTRO =         0.00673706
  eigenvalues    EBANDS =        38.40356628
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36958731 eV

  energy without entropy =      -16.37632438  energy(sigma->0) =      -16.37183300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0181
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9948: real time    0.9998
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0090: real time    1.0300

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.1610498E-02  (-0.2127289E-02)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1832263 magnetization 

 Broyden mixing:
  rms(total) = 0.94982E-02    rms(broyden)= 0.94980E-02
  rms(prec ) = 0.17555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3085
  1.3085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96212933
  Ewald energy   TEWEN  =      -657.99292702
  -Hartree energ DENC   =       -20.75557327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49310263
  PAW double counting   =      1140.62509074     -925.00098734
  entropy T*S    EENTRO =         0.00673217
  eigenvalues    EBANDS =        38.39891531
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37119781 eV

  energy without entropy =      -16.37792998  energy(sigma->0) =      -16.37344187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9301: real time    0.9320
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9440: real time    0.9552

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.1547487E-03  (-0.4407215E-04)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1831965 magnetization 

 Broyden mixing:
  rms(total) = 0.39780E-02    rms(broyden)= 0.39780E-02
  rms(prec ) = 0.68507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7224
  1.0611  2.3836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96212933
  Ewald energy   TEWEN  =      -657.99292702
  -Hartree energ DENC   =       -20.75790326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49284948
  PAW double counting   =      1139.52983929     -923.90547738
  entropy T*S    EENTRO =         0.00671662
  eigenvalues    EBANDS =        38.40090394
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37104306 eV

  energy without entropy =      -16.37775968  energy(sigma->0) =      -16.37328194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9718: real time    0.9768
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9854: real time    0.9992

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1023777E-04  (-0.8416246E-05)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1832013 magnetization 

 Broyden mixing:
  rms(total) = 0.86879E-03    rms(broyden)= 0.86878E-03
  rms(prec ) = 0.12815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6803
  2.5319  1.0094  1.4995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96212933
  Ewald energy   TEWEN  =      -657.99292702
  -Hartree energ DENC   =       -20.75953991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49261317
  PAW double counting   =      1138.80271046     -923.17814263
  entropy T*S    EENTRO =         0.00670776
  eigenvalues    EBANDS =        38.40211745
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37103282 eV

  energy without entropy =      -16.37774059  energy(sigma->0) =      -16.37326874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6683: real time    0.6722
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6729: real time    0.6858

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1030202E-05  (-0.5064310E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1832013 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96212933
  Ewald energy   TEWEN  =      -657.99292702
  -Hartree energ DENC   =       -20.75983422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49257146
  PAW double counting   =      1138.70525621     -923.08065546
  entropy T*S    EENTRO =         0.00670867
  eigenvalues    EBANDS =        38.40233519
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37103385 eV

  energy without entropy =      -16.37774253  energy(sigma->0) =      -16.37327008


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8542       2 -85.8479       3 -85.8479       4 -85.8542
 
 
 
 E-fermi :   7.0649     XC(G=0):  -9.6087     alpha+bet :-11.9563


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2649      2.00000
      2      -2.8273      2.00000
      3      -0.3326      2.00000
      4       1.5453      2.00000
      5       2.4763      2.00000
      6       3.4976      2.00000
      7       3.6938      2.00000
      8       5.4361      2.00000
      9       5.4707      2.00000
     10       5.5352      2.00000
     11       9.2978     -0.00000
     12      10.3126     -0.00000
     13      10.3539     -0.00000
     14      10.4239     -0.00000
     15      11.8101     -0.00000
     16      11.8907     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1535      2.00000
      2      -2.7143      2.00000
      3      -0.7419      2.00000
      4       1.6517      2.00000
      5       1.9702      2.00000
      6       3.8000      2.00000
      7       3.8034      2.00000
      8       5.2564      2.00000
      9       5.6773      2.00000
     10       5.8940      2.00000
     11       9.5344     -0.00000
     12       9.7117     -0.00000
     13       9.7767     -0.00000
     14      10.5310     -0.00000
     15      11.5453     -0.00000
     16      11.6912     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8213      2.00000
      2      -2.3770      2.00000
      3      -1.6398      2.00000
      4       0.9479      2.00000
      5       1.9669      2.00000
      6       4.1949      2.00000
      7       4.4564      2.00000
      8       4.6721      2.00000
      9       6.1186      2.00000
     10       6.7528      2.04978
     11       8.2310     -0.00000
     12       8.4987     -0.00000
     13      10.2663     -0.00000
     14      10.8390     -0.00000
     15      10.8515     -0.00000
     16      10.9968     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2760      2.00000
      2      -2.6303      2.00000
      3      -1.8208      2.00000
      4      -0.1149      2.00000
      5       2.4742      2.00000
      6       3.9104      2.00000
      7       4.8612      2.00000
      8       5.2547      2.00000
      9       6.8257      2.07065
     10       6.9265      1.91390
     11       7.2789     -0.06194
     12       7.6696     -0.00016
     13       8.9548     -0.00000
     14       9.7178     -0.00000
     15      11.3444     -0.00000
     16      12.0265     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5342      2.00000
      2      -3.5342      2.00000
      3      -1.0579      2.00000
      4      -1.0579      2.00000
      5       3.1420      2.00000
      6       3.1420      2.00000
      7       5.7714      2.00000
      8       5.7714      2.00000
      9       6.2007      2.00000
     10       6.2007      2.00000
     11       7.7778     -0.00001
     12       7.7778     -0.00001
     13       8.6564     -0.00000
     14       8.6564     -0.00000
     15      11.9524     -0.00000
     16      11.9524     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1515      2.00000
      2      -2.7123      2.00000
      3      -0.7227      2.00000
      4       1.6537      2.00000
      5       1.9964      2.00000
      6       3.6380      2.00000
      7       3.9135      2.00000
      8       5.2672      2.00000
      9       5.5815      2.00000
     10       5.9326      2.00000
     11       9.5774     -0.00000
     12       9.6019     -0.00000
     13       9.8383     -0.00000
     14      10.5321     -0.00000
     15      11.5862     -0.00000
     16      11.6004     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0413      2.00000
      2      -2.6003      2.00000
      3      -0.9944      2.00000
      4       1.6809      2.00000
      5       1.7593      2.00000
      6       3.1544      2.00000
      7       4.7585      2.00000
      8       5.0787      2.00000
      9       5.1137      2.00000
     10       6.8447      2.06537
     11       8.1150     -0.00000
     12      10.1679     -0.00000
     13      10.2860     -0.00000
     14      10.5579     -0.00000
     15      10.6358     -0.00000
     16      11.0494     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7133      2.00000
      2      -2.2661      2.00000
      3      -1.7054      2.00000
      4       0.8887      2.00000
      5       2.0654      2.00000
      6       3.0867      2.00000
      7       4.6003      2.00000
      8       5.1061      2.00000
      9       5.8086      2.00000
     10       6.6456      2.01157
     11       7.9879     -0.00000
     12       8.8453     -0.00000
     13      10.0903     -0.00000
     14      10.7623     -0.00000
     15      10.9361     -0.00000
     16      11.3102     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1774      2.00000
      2      -2.5964      2.00000
      3      -1.7174      2.00000
      4      -0.0704      2.00000
      5       2.5575      2.00000
      6       3.5015      2.00000
      7       3.9176      2.00000
      8       5.3407      2.00000
      9       5.5993      2.00000
     10       6.8460      2.06469
     11       7.5272     -0.00515
     12       9.0159     -0.00000
     13       9.0946     -0.00000
     14      10.9319     -0.00000
     15      11.2395     -0.00000
     16      11.3790     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4557      2.00000
      2      -3.4557      2.00000
      3      -0.9719      2.00000
      4      -0.9719      2.00000
      5       3.1977      2.00000
      6       3.1977      2.00000
      7       4.2788      2.00000
      8       4.2788      2.00000
      9       6.4311      2.00007
     10       6.4311      2.00007
     11       7.9011     -0.00000
     12       7.9011     -0.00000
     13      10.1658     -0.00000
     14      10.1658     -0.00000
     15      11.4244     -0.00000
     16      11.4244     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8137      2.00000
      2      -2.3694      2.00000
      3      -1.6018      2.00000
      4       0.9919      2.00000
      5       1.9743      2.00000
      6       4.0562      2.00000
      7       4.4640      2.00000
      8       4.6983      2.00000
      9       6.0142      2.00000
     10       6.7186      2.03439
     11       8.2030     -0.00000
     12       8.4095     -0.00000
     13      10.2427     -0.00000
     14      10.7451     -0.00000
     15      10.8495     -0.00000
     16      11.1406     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7077      2.00000
      2      -2.2605      2.00000
      3      -1.6786      2.00000
      4       0.9198      2.00000
      5       2.0708      2.00000
      6       3.0395      2.00000
      7       4.6185      2.00000
      8       5.0575      2.00000
      9       5.7579      2.00000
     10       6.6165      2.00678
     11       7.9402     -0.00000
     12       8.8189     -0.00000
     13      10.0128     -0.00000
     14      10.7086     -0.00000
     15      10.9377     -0.00000
     16      11.4170     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3946      2.00000
      2      -1.9783      2.00000
      3      -1.9379      2.00000
      4       0.6118      2.00000
      5       2.3526      2.00000
      6       2.3690      2.00000
      7       4.3460      2.00000
      8       4.3837      2.00000
      9       5.1038      2.00000
     10       7.2674     -0.05278
     11       7.3083     -0.07090
     12       9.4807     -0.00000
     13      10.0665     -0.00000
     14      11.1410     -0.00000
     15      11.1611     -0.00000
     16      12.2830     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8927      2.00000
      2      -2.5489      2.00000
      3      -1.4175      2.00000
      4       0.0025      2.00000
      5       2.3461      2.00000
      6       2.7939      2.00000
      7       3.8404      2.00000
      8       3.9032      2.00000
      9       4.4052      2.00000
     10       6.0151      2.00000
     11       8.6415     -0.00000
     12       9.9433     -0.00000
     13      10.8446     -0.00000
     14      10.8730     -0.00000
     15      10.9909     -0.00000
     16      11.8686     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2453      2.00000
      2      -3.2453      2.00000
      3      -0.7385      2.00000
      4      -0.7385      2.00000
      5       2.8877      2.00000
      6       2.8877      2.00000
      7       3.3417      2.00000
      8       3.3417      2.00000
      9       5.0143      2.00000
     10       5.0143      2.00000
     11       9.8412     -0.00000
     12       9.8412     -0.00000
     13      10.3072     -0.00000
     14      10.3072     -0.00000
     15      12.0504     -0.00000
     16      12.0504     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2607      2.00000
      2      -2.5903      2.00000
      3      -1.8051      2.00000
      4      -0.0716      2.00000
      5       2.4892      2.00000
      6       3.9424      2.00000
      7       4.7427      2.00000
      8       5.1976      2.00000
      9       6.7217      2.03571
     10       6.8611      2.05394
     11       7.1814      0.17568
     12       7.5882     -0.00135
     13       8.8907     -0.00000
     14       9.6080     -0.00000
     15      11.3381     -0.00000
     16      11.7221     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1641      2.00000
      2      -2.5617      2.00000
      3      -1.7039      2.00000
      4      -0.0324      2.00000
      5       2.5703      2.00000
      6       3.4339      2.00000
      7       3.9447      2.00000
      8       5.2933      2.00000
      9       5.5330      2.00000
     10       6.7430      2.04528
     11       7.4847     -0.01146
     12       8.9029     -0.00000
     13       8.9955     -0.00000
     14      10.8446     -0.00000
     15      11.1319     -0.00000
     16      11.3663     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8852      2.00000
      2      -2.5295      2.00000
      3      -1.4099      2.00000
      4       0.0241      2.00000
      5       2.3145      2.00000
      6       2.8009      2.00000
      7       3.8192      2.00000
      8       3.9174      2.00000
      9       4.3710      2.00000
     10       5.9944      2.00000
     11       8.5680     -0.00000
     12       9.9107     -0.00000
     13      10.7414     -0.00000
     14      10.8047     -0.00000
     15      10.9644     -0.00000
     16      11.8802     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4636      2.00000
      2      -2.6423      2.00000
      3      -0.9607      2.00000
      4      -0.0782      2.00000
      5       1.7745      2.00000
      6       2.6572      2.00000
      7       3.1386      2.00000
      8       3.7732      2.00000
      9       3.8123      2.00000
     10       4.7889      2.00000
     11       9.4364     -0.00000
     12      10.0796     -0.00000
     13      10.2581     -0.00000
     14      11.9067     -0.00000
     15      12.1000     -0.00000
     16      12.4540     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9934      2.00000
      2      -2.9934      2.00000
      3      -0.4534      2.00000
      4      -0.4534      2.00000
      5       1.9207      2.00000
      6       1.9207      2.00000
      7       3.5017      2.00000
      8       3.5017      2.00000
      9       3.9911      2.00000
     10       3.9911      2.00000
     11       9.5117     -0.00000
     12       9.5117     -0.00000
     13      11.5398     -0.00000
     14      11.5398     -0.00000
     15      12.4271     -0.00000
     16      12.4271     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5734      2.00000
      2      -3.4374      2.00000
      3      -1.1020      2.00000
      4      -0.9536      2.00000
      5       3.1174      2.00000
      6       3.2175      2.00000
      7       5.6023      2.00000
      8       5.7738      2.00000
      9       6.0734      2.00000
     10       6.1285      2.00000
     11       7.6002     -0.00102
     12       7.7884     -0.00000
     13       8.5230     -0.00000
     14       8.5623     -0.00000
     15      11.7888     -0.00000
     16      11.8996     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4953      2.00000
      2      -3.3645      2.00000
      3      -1.0164      2.00000
      4      -0.8729      2.00000
      5       3.1727      2.00000
      6       3.2676      2.00000
      7       4.1547      2.00000
      8       4.2746      2.00000
      9       6.3035      2.00000
     10       6.4378      2.00009
     11       7.7315     -0.00003
     12       7.8279     -0.00000
     13      10.0075     -0.00000
     14      10.0897     -0.00000
     15      11.2797     -0.00000
     16      11.3752     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2839      2.00000
      2      -3.1716      2.00000
      3      -0.7824      2.00000
      4      -0.6569      2.00000
      5       2.8008      2.00000
      6       2.9042      2.00000
      7       3.3172      2.00000
      8       3.3951      2.00000
      9       4.9203      2.00000
     10       5.0363      2.00000
     11       9.6867     -0.00000
     12       9.7650     -0.00000
     13      10.2299     -0.00000
     14      10.3055     -0.00000
     15      11.9125     -0.00000
     16      11.9749     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0224      2.00000
      2      -2.9519      2.00000
      3      -0.4873      2.00000
      4      -0.4058      2.00000
      5       1.8771      2.00000
      6       1.9431      2.00000
      7       3.4836      2.00000
      8       3.5293      2.00000
      9       3.9412      2.00000
     10       4.0179      2.00000
     11       9.4791     -0.00000
     12       9.5234     -0.00000
     13      11.4564     -0.00000
     14      11.4992     -0.00000
     15      12.4075     -0.00000
     16      12.4579     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8712      2.00000
      2      -2.8712      2.00000
      3      -0.3129      2.00000
      4      -0.3129      2.00000
      5       1.5632      2.00000
      6       1.5632      2.00000
      7       3.5650      2.00000
      8       3.5650      2.00000
      9       3.6062      2.00000
     10       3.6062      2.00000
     11       9.2237     -0.00000
     12       9.2237     -0.00000
     13      12.3083     -0.00000
     14      12.3083     -0.00000
     15      12.4832     -0.00000
     16      12.4832     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1194      2.00000
      2      -3.2467      2.00000
      3      -0.1819      2.00000
      4       1.9112      2.00000
      5       2.3014      2.00000
      6       3.6335      2.00000
      7       3.7799      2.00000
      8       5.1692      2.00000
      9       5.2649      2.00000
     10       6.4424      2.00010
     11       8.8145     -0.00000
     12       9.4205     -0.00000
     13      10.4523     -0.00000
     14      10.4939     -0.00000
     15      11.3131     -0.00000
     16      11.9847     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0079      2.00000
      2      -3.1343      2.00000
      3      -0.5924      2.00000
      4       1.4436      2.00000
      5       2.4082      2.00000
      6       3.9099      2.00000
      7       3.9377      2.00000
      8       5.4111      2.00000
      9       5.4836      2.00000
     10       6.2825      2.00000
     11       8.9108     -0.00000
     12       9.6710     -0.00000
     13       9.8720     -0.00000
     14       9.9000     -0.00000
     15      11.2689     -0.00000
     16      11.5374     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6757      2.00000
      2      -2.7989      2.00000
      3      -1.4921      2.00000
      4       0.4711      2.00000
      5       2.7244      2.00000
      6       4.3093      2.00000
      7       4.5949      2.00000
      8       5.4165      2.00000
      9       5.8498      2.00000
     10       6.5115      2.00065
     11       8.3694     -0.00000
     12       8.6003     -0.00000
     13       9.2882     -0.00000
     14       9.9878     -0.00000
     15      10.4656     -0.00000
     16      11.0894     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1303      2.00000
      2      -2.4836      2.00000
      3      -2.2467      2.00000
      4      -0.5636      2.00000
      5       3.2340      2.00000
      6       4.6427      2.00000
      7       5.0308      2.00000
      8       5.3926      2.00000
      9       6.5511      2.00169
     10       7.0631      1.01503
     11       7.3071     -0.07086
     12       7.4143     -0.03308
     13       8.6555     -0.00000
     14       9.3144     -0.00000
     15       9.8009     -0.00000
     16      11.2287     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3881      2.00000
      2      -3.3881      2.00000
      3      -1.4917      2.00000
      4      -1.4917      2.00000
      5       3.9036      2.00000
      6       3.9036      2.00000
      7       5.9116      2.00000
      8       5.9116      2.00000
      9       6.3367      2.00000
     10       6.3367      2.00000
     11       7.4920     -0.01008
     12       7.4920     -0.01008
     13       8.2582     -0.00000
     14       8.2582     -0.00000
     15      10.4705     -0.00000
     16      10.4705     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0069      2.00000
      2      -3.1299      2.00000
      3      -0.5702      2.00000
      4       1.4578      2.00000
      5       2.4055      2.00000
      6       3.7730      2.00000
      7       4.0202      2.00000
      8       5.3152      2.00000
      9       5.5392      2.00000
     10       6.2972      2.00000
     11       8.9185     -0.00000
     12       9.7219     -0.00000
     13       9.7591     -0.00000
     14       9.9657     -0.00000
     15      11.2924     -0.00000
     16      11.4263     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8966      2.00000
      2      -3.0186      2.00000
      3      -0.8433      2.00000
      4       1.1653      2.00000
      5       2.5102      2.00000
      6       3.2738      2.00000
      7       4.8109      2.00000
      8       4.8876      2.00000
      9       5.8773      2.00000
     10       6.6759      2.01904
     11       8.2484     -0.00000
     12       9.0533     -0.00000
     13       9.9496     -0.00000
     14      10.2837     -0.00000
     15      10.6968     -0.00000
     16      11.4674     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5686      2.00000
      2      -2.6868      2.00000
      3      -1.5570      2.00000
      4       0.4085      2.00000
      5       2.8190      2.00000
      6       3.2151      2.00000
      7       4.7734      2.00000
      8       5.4408      2.00000
      9       5.9425      2.00000
     10       6.7903      2.06541
     11       7.7129     -0.00005
     12       8.4837     -0.00000
     13       9.3672     -0.00000
     14      10.2351     -0.00000
     15      11.2139     -0.00000
     16      11.4675     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0324      2.00000
      2      -2.4498      2.00000
      3      -2.1430      2.00000
      4      -0.5223      2.00000
      5       3.3133      2.00000
      6       3.6334      2.00000
      7       4.6708      2.00000
      8       5.3232      2.00000
      9       5.4884      2.00000
     10       6.9726      1.69638
     11       7.1808      0.17870
     12       8.7699     -0.00000
     13       9.1252     -0.00000
     14       9.8947     -0.00000
     15      10.9027     -0.00000
     16      11.1366     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3102      2.00000
      2      -3.3102      2.00000
      3      -1.4068      2.00000
      4      -1.4068      2.00000
      5       3.9442      2.00000
      6       3.9442      2.00000
      7       4.4387      2.00000
      8       4.4387      2.00000
      9       6.1034      2.00000
     10       6.1034      2.00000
     11       8.0248     -0.00000
     12       8.0248     -0.00000
     13       9.8181     -0.00000
     14       9.8181     -0.00000
     15      10.5235     -0.00000
     16      10.5235     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6701      2.00000
      2      -2.7866      2.00000
      3      -1.4499      2.00000
      4       0.5016      2.00000
      5       2.7227      2.00000
      6       4.1905      2.00000
      7       4.5764      2.00000
      8       5.4628      2.00000
      9       5.7460      2.00000
     10       6.4870      2.00034
     11       8.3474     -0.00000
     12       8.5242     -0.00000
     13       9.3048     -0.00000
     14       9.9363     -0.00000
     15      10.3692     -0.00000
     16      11.2376     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5640      2.00000
      2      -2.6788      2.00000
      3      -1.5272      2.00000
      4       0.4301      2.00000
      5       2.8198      2.00000
      6       3.1642      2.00000
      7       4.7492      2.00000
      8       5.4477      2.00000
      9       5.9022      2.00000
     10       6.7605      2.05331
     11       7.6602     -0.00021
     12       8.4593     -0.00000
     13       9.3746     -0.00000
     14      10.1730     -0.00000
     15      11.1784     -0.00000
     16      11.5212     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2506      2.00000
      2      -2.3599      2.00000
      3      -1.8286      2.00000
      4       0.1314      2.00000
      5       2.4914      2.00000
      6       3.1031      2.00000
      7       4.0748      2.00000
      8       5.1893      2.00000
      9       5.2513      2.00000
     10       6.9551      1.79172
     11       7.3981     -0.04008
     12       9.1845     -0.00000
     13       9.6595     -0.00000
     14      10.5921     -0.00000
     15      11.2825     -0.00000
     16      11.9108     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7481      2.00000
      2      -2.4017      2.00000
      3      -1.8468      2.00000
      4      -0.4589      2.00000
      5       2.4757      2.00000
      6       3.5342      2.00000
      7       4.0007      2.00000
      8       4.0683      2.00000
      9       4.7413      2.00000
     10       5.6818      2.00000
     11       8.7596     -0.00000
     12      10.0775     -0.00000
     13      10.4322     -0.00000
     14      10.5955     -0.00000
     15      10.9951     -0.00000
     16      11.4717     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0998      2.00000
      2      -3.0998      2.00000
      3      -1.1807      2.00000
      4      -1.1807      2.00000
      5       3.0202      2.00000
      6       3.0202      2.00000
      7       4.0923      2.00000
      8       4.0923      2.00000
      9       4.7269      2.00000
     10       4.7269      2.00000
     11       9.9296     -0.00000
     12       9.9296     -0.00000
     13      10.5588     -0.00000
     14      10.5588     -0.00000
     15      11.1692     -0.00000
     16      11.1692     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1177      2.00000
      2      -2.4396      2.00000
      3      -2.2241      2.00000
      4      -0.5320      2.00000
      5       3.2357      2.00000
      6       4.7108      2.00000
      7       4.8766      2.00000
      8       5.3495      2.00000
      9       6.4504      2.00012
     10       7.0039      1.49028
     11       7.2345     -0.00268
     12       7.3220     -0.06987
     13       8.5886     -0.00000
     14       9.1601     -0.00000
     15       9.8603     -0.00000
     16      11.2075     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0211      2.00000
      2      -2.4110      2.00000
      3      -2.1248      2.00000
      4      -0.4960      2.00000
      5       3.3169      2.00000
      6       3.5606      2.00000
      7       4.7155      2.00000
      8       5.2694      2.00000
      9       5.4401      2.00000
     10       6.8761      2.03659
     11       7.1405      0.40822
     12       8.6582     -0.00000
     13       9.0289     -0.00000
     14       9.9094     -0.00000
     15      10.7778     -0.00000
     16      11.0844     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7417      2.00000
      2      -2.3794      2.00000
      3      -1.8369      2.00000
      4      -0.4455      2.00000
      5       2.4395      2.00000
      6       3.5358      2.00000
      7       3.9792      2.00000
      8       4.0547      2.00000
      9       4.7574      2.00000
     10       5.6631      2.00000
     11       8.6896     -0.00000
     12      10.0819     -0.00000
     13      10.3303     -0.00000
     14      10.5808     -0.00000
     15      10.9074     -0.00000
     16      11.4609     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3191      2.00000
      2      -2.4938      2.00000
      3      -1.3989      2.00000
      4      -0.5459      2.00000
      5       1.8975      2.00000
      6       2.7891      2.00000
      7       3.4996      2.00000
      8       3.8840      2.00000
      9       4.5016      2.00000
     10       4.6097      2.00000
     11       9.9661     -0.00000
     12      10.2947     -0.00000
     13      10.3552     -0.00000
     14      10.9764     -0.00000
     15      11.3410     -0.00000
     16      12.0479     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8472      2.00000
      2      -2.8472      2.00000
      3      -0.9078      2.00000
      4      -0.9078      2.00000
      5       2.0498      2.00000
      6       2.0498      2.00000
      7       3.6550      2.00000
      8       3.6550      2.00000
      9       4.3311      2.00000
     10       4.3311      2.00000
     11      10.0356     -0.00000
     12      10.0356     -0.00000
     13      10.9853     -0.00000
     14      10.9853     -0.00000
     15      11.7164     -0.00000
     16      11.7164     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4275      2.00000
      2      -3.2911      2.00000
      3      -1.5346      2.00000
      4      -1.3895      2.00000
      5       3.8747      2.00000
      6       3.9844      2.00000
      7       5.7396      2.00000
      8       5.9118      2.00000
      9       6.2147      2.00000
     10       6.2699      2.00000
     11       7.3169     -0.07055
     12       7.5017     -0.00844
     13       8.1101     -0.00000
     14       8.1607     -0.00000
     15      10.4319     -0.00000
     16      10.5615     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3493      2.00000
      2      -3.2180      2.00000
      3      -1.4517      2.00000
      4      -1.3117      2.00000
      5       3.9163      2.00000
      6       4.0216      2.00000
      7       4.3093      2.00000
      8       4.4288      2.00000
      9       5.9902      2.00000
     10       6.1210      2.00000
     11       7.8656     -0.00000
     12       7.9617     -0.00000
     13       9.6210     -0.00000
     14       9.7131     -0.00000
     15      10.4883     -0.00000
     16      10.6107     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1375      2.00000
      2      -3.0248      2.00000
      3      -1.2259      2.00000
      4      -1.1043      2.00000
      5       2.9292      2.00000
      6       3.0326      2.00000
      7       4.0712      2.00000
      8       4.1507      2.00000
      9       4.6493      2.00000
     10       4.7530      2.00000
     11       9.7924     -0.00000
     12       9.8636     -0.00000
     13      10.4629     -0.00000
     14      10.5537     -0.00000
     15      11.1333     -0.00000
     16      11.2229     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8755      2.00000
      2      -2.8046      2.00000
      3      -0.9426      2.00000
      4      -0.8646      2.00000
      5       2.0034      2.00000
      6       2.0695      2.00000
      7       3.6203      2.00000
      8       3.6869      2.00000
      9       4.3145      2.00000
     10       4.3565      2.00000
     11       9.9870     -0.00000
     12      10.0375     -0.00000
     13      10.9589     -0.00000
     14      11.0054     -0.00000
     15      11.6481     -0.00000
     16      11.6816     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7238      2.00000
      2      -2.7238      2.00000
      3      -0.7759      2.00000
      4      -0.7759      2.00000
      5       1.6855      2.00000
      6       1.6855      2.00000
      7       3.2945      2.00000
      8       3.2945      2.00000
      9       4.3952      2.00000
     10       4.3952      2.00000
     11       9.7610     -0.00000
     12       9.7610     -0.00000
     13      11.0543     -0.00000
     14      11.0543     -0.00000
     15      12.4516     -0.00000
     16      12.4516     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1120      2.00000
      2      -2.4479      2.00000
      3      -2.2380      2.00000
      4      -0.5109      2.00000
      5       3.2623      2.00000
      6       4.6695      2.00000
      7       4.8828      2.00000
      8       5.3595      2.00000
      9       6.4387      2.00009
     10       6.9937      1.56227
     11       7.2181      0.03825
     12       7.3116     -0.07089
     13       8.6086     -0.00000
     14       9.1874     -0.00000
     15       9.8095     -0.00000
     16      11.2778     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0155      2.00000
      2      -2.4187      2.00000
      3      -2.1384      2.00000
      4      -0.4762      2.00000
      5       3.3431      2.00000
      6       3.5643      2.00000
      7       4.6773      2.00000
      8       5.2639      2.00000
      9       5.4296      2.00000
     10       6.8849      2.02278
     11       7.1627      0.27164
     12       8.6390     -0.00000
     13       9.0200     -0.00000
     14       9.8602     -0.00000
     15      10.7995     -0.00000
     16      11.1379     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7366      2.00000
      2      -2.3851      2.00000
      3      -1.8495      2.00000
      4      -0.4308      2.00000
      5       2.4413      2.00000
      6       3.5616      2.00000
      7       3.9679      2.00000
      8       4.0435      2.00000
      9       4.7393      2.00000
     10       5.6828      2.00000
     11       8.6995     -0.00000
     12      10.0410     -0.00000
     13      10.3204     -0.00000
     14      10.5789     -0.00000
     15      10.8958     -0.00000
     16      11.5019     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3150      2.00000
      2      -2.4957      2.00000
      3      -1.4092      2.00000
      4      -0.5410      2.00000
      5       1.8957      2.00000
      6       2.7822      2.00000
      7       3.5036      2.00000
      8       3.9071      2.00000
      9       4.5116      2.00000
     10       4.6011      2.00000
     11       9.9589     -0.00000
     12      10.2565     -0.00000
     13      10.3641     -0.00000
     14      10.9503     -0.00000
     15      11.3581     -0.00000
     16      12.0501     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8453      2.00000
      2      -2.8453      2.00000
      3      -0.9127      2.00000
      4      -0.9127      2.00000
      5       2.0444      2.00000
      6       2.0444      2.00000
      7       3.6737      2.00000
      8       3.6737      2.00000
      9       4.3311      2.00000
     10       4.3311      2.00000
     11      10.0110     -0.00000
     12      10.0110     -0.00000
     13      10.9718     -0.00000
     14      10.9718     -0.00000
     15      11.7317     -0.00000
     16      11.7317     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6662      2.00000
      2      -2.7960      2.00000
      3      -1.4583      2.00000
      4       0.5238      2.00000
      5       2.7409      2.00000
      6       4.1947      2.00000
      7       4.5775      2.00000
      8       5.4245      2.00000
      9       5.7384      2.00000
     10       6.4820      2.00030
     11       8.3358     -0.00000
     12       8.5157     -0.00000
     13       9.2681     -0.00000
     14       9.9595     -0.00000
     15      10.3969     -0.00000
     16      11.2532     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5601      2.00000
      2      -2.6881      2.00000
      3      -1.5343      2.00000
      4       0.4489      2.00000
      5       2.8378      2.00000
      6       3.1651      2.00000
      7       4.7401      2.00000
      8       5.4201      2.00000
      9       5.9132      2.00000
     10       6.7484      2.04775
     11       7.6445     -0.00033
     12       8.4868     -0.00000
     13       9.3426     -0.00000
     14      10.1609     -0.00000
     15      11.1870     -0.00000
     16      11.5386     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2470      2.00000
      2      -2.3688      2.00000
      3      -1.8322      2.00000
      4       0.1408      2.00000
      5       2.4882      2.00000
      6       3.1203      2.00000
      7       4.0820      2.00000
      8       5.1711      2.00000
      9       5.2391      2.00000
     10       6.9817      1.64125
     11       7.4102     -0.03481
     12       9.1593     -0.00000
     13       9.6271     -0.00000
     14      10.5792     -0.00000
     15      11.2849     -0.00000
     16      11.9394     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7450      2.00000
      2      -2.4017      2.00000
      3      -1.8546      2.00000
      4      -0.4591      2.00000
      5       2.4686      2.00000
      6       3.5512      2.00000
      7       3.9871      2.00000
      8       4.0909      2.00000
      9       4.7320      2.00000
     10       5.7055      2.00000
     11       8.7738     -0.00000
     12      10.0470     -0.00000
     13      10.4069     -0.00000
     14      10.5568     -0.00000
     15      11.0120     -0.00000
     16      11.4764     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0976      2.00000
      2      -3.0976      2.00000
      3      -1.1862      2.00000
      4      -1.1862      2.00000
      5       3.0114      2.00000
      6       3.0114      2.00000
      7       4.1071      2.00000
      8       4.1071      2.00000
      9       4.7405      2.00000
     10       4.7405      2.00000
     11       9.9392     -0.00000
     12       9.9392     -0.00000
     13      10.5352     -0.00000
     14      10.5352     -0.00000
     15      11.1421     -0.00000
     16      11.1421     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0050      2.00000
      2      -3.1347      2.00000
      3      -0.5763      2.00000
      4       1.4752      2.00000
      5       2.4149      2.00000
      6       3.7750      2.00000
      7       4.0226      2.00000
      8       5.3114      2.00000
      9       5.5114      2.00000
     10       6.2950      2.00000
     11       8.9050     -0.00000
     12       9.7110     -0.00000
     13       9.7500     -0.00000
     14       9.9680     -0.00000
     15      11.3143     -0.00000
     16      11.4419     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8947      2.00000
      2      -3.0233      2.00000
      3      -0.8475      2.00000
      4       1.1769      2.00000
      5       2.5194      2.00000
      6       3.2706      2.00000
      7       4.8200      2.00000
      8       4.8920      2.00000
      9       5.8518      2.00000
     10       6.6685      2.01695
     11       8.2367     -0.00000
     12       9.0349     -0.00000
     13       9.9786     -0.00000
     14      10.2911     -0.00000
     15      10.6982     -0.00000
     16      11.4593     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5667      2.00000
      2      -2.6913      2.00000
      3      -1.5582      2.00000
      4       0.4116      2.00000
      5       2.8277      2.00000
      6       3.2072      2.00000
      7       4.7985      2.00000
      8       5.4210      2.00000
      9       5.9576      2.00000
     10       6.7764      2.06026
     11       7.6889     -0.00009
     12       8.5151     -0.00000
     13       9.3479     -0.00000
     14      10.2512     -0.00000
     15      11.1895     -0.00000
     16      11.4644     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0307      2.00000
      2      -2.4493      2.00000
      3      -2.1471      2.00000
      4      -0.5236      2.00000
      5       3.3213      2.00000
      6       3.6234      2.00000
      7       4.6785      2.00000
      8       5.3380      2.00000
      9       5.4742      2.00000
     10       6.9882      1.59922
     11       7.2111      0.05953
     12       8.7371     -0.00000
     13       9.1382     -0.00000
     14       9.8828     -0.00000
     15      10.8671     -0.00000
     16      11.1137     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3089      2.00000
      2      -3.3089      2.00000
      3      -1.4101      2.00000
      4      -1.4101      2.00000
      5       3.9529      2.00000
      6       3.9529      2.00000
      7       4.4233      2.00000
      8       4.4233      2.00000
      9       6.1301      2.00000
     10       6.1301      2.00000
     11       8.0411     -0.00000
     12       8.0411     -0.00000
     13       9.7805     -0.00000
     14       9.7805     -0.00000
     15      10.5116     -0.00000
     16      10.5116     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6917      2.00000
      2      -4.0202      2.00000
      3       0.2674      2.00000
      4       0.9988      2.00000
      5       4.0216      2.00000
      6       4.0693      2.00000
      7       4.1418      2.00000
      8       4.5910      2.00000
      9       4.6990      2.00000
     10       6.3421      2.00000
     11       8.3943     -0.00000
     12       9.8085     -0.00000
     13      10.4664     -0.00000
     14      10.7021     -0.00000
     15      10.8475     -0.00000
     16      10.8911     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5801      2.00000
      2      -3.9084      2.00000
      3      -0.1486      2.00000
      4       0.5675      2.00000
      5       4.1762      2.00000
      6       4.2783      2.00000
      7       4.3310      2.00000
      8       4.8426      2.00000
      9       4.9161      2.00000
     10       6.4476      2.00011
     11       8.1426     -0.00000
     12      10.0592     -0.00000
     13      10.2434     -0.00000
     14      10.2757     -0.00000
     15      10.4857     -0.00000
     16      10.6610     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2475      2.00000
      2      -3.5750      2.00000
      3      -1.0554      2.00000
      4      -0.3591      2.00000
      5       4.4919      2.00000
      6       4.6872      2.00000
      7       4.9815      2.00000
      8       5.2804      2.00000
      9       5.5773      2.00000
     10       6.7533      2.05003
     11       7.5171     -0.00630
     12       8.7660     -0.00000
     13       9.0944     -0.00000
     14       9.3698     -0.00000
     15       9.7256     -0.00000
     16       9.7451     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7014      2.00000
      2      -3.0269      2.00000
      3      -2.0511      2.00000
      4      -1.3666      2.00000
      5       4.9961      2.00000
      6       5.3468      2.00000
      7       5.7478      2.00000
      8       5.9947      2.00000
      9       6.1353      2.00000
     10       6.9642      1.74409
     11       7.1572      0.30316
     12       7.4616     -0.01686
     13       7.9938     -0.00000
     14       8.0763     -0.00000
     15       8.5706     -0.00000
     16       8.8948     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9579      2.00000
      2      -2.9579      2.00000
      3      -2.2799      2.00000
      4      -2.2799      2.00000
      5       5.6161      2.00000
      6       5.6161      2.00000
      7       6.3317      2.00000
      8       6.3317      2.00000
      9       6.6423      2.01092
     10       6.6423      2.01092
     11       6.9351      1.88136
     12       6.9351      1.88136
     13       7.5461     -0.00348
     14       7.5461     -0.00348
     15       8.1168     -0.00000
     16       8.1168     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5800      2.00000
      2      -3.9039      2.00000
      3      -0.1231      2.00000
      4       0.5796      2.00000
      5       4.1608      2.00000
      6       4.1713      2.00000
      7       4.3937      2.00000
      8       4.7357      2.00000
      9       4.9745      2.00000
     10       6.4574      2.00015
     11       8.1737     -0.00000
     12      10.1245     -0.00000
     13      10.1564     -0.00000
     14      10.3450     -0.00000
     15      10.4302     -0.00000
     16      10.6875     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4696      2.00000
      2      -3.7932      2.00000
      3      -0.3992      2.00000
      4       0.3019      2.00000
      5       3.6555      2.00000
      6       4.2216      2.00000
      7       4.2772      2.00000
      8       5.2638      2.00000
      9       5.8381      2.00000
     10       6.5574      2.00196
     11       8.0003     -0.00000
     12       8.6955     -0.00000
     13       9.2794     -0.00000
     14      10.2246     -0.00000
     15      10.6637     -0.00000
     16      11.0926     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1411      2.00000
      2      -3.4638      2.00000
      3      -1.1191      2.00000
      4      -0.4243      2.00000
      5       3.6058      2.00000
      6       4.1721      2.00000
      7       4.5826      2.00000
      8       6.3040      2.00000
      9       6.7255      2.03738
     10       6.7937      2.06650
     11       7.2996     -0.07005
     12       7.6300     -0.00048
     13       7.8397     -0.00000
     14       9.6734     -0.00000
     15      10.6295     -0.00000
     16      11.2616     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6040      2.00000
      2      -2.9249      2.00000
      3      -2.0168      2.00000
      4      -1.3293      2.00000
      5       4.0342      2.00000
      6       4.5999      2.00000
      7       5.0544      2.00000
      8       5.8944      2.00000
      9       6.5024      2.00051
     10       6.5239      2.00088
     11       7.3257     -0.06917
     12       7.4316     -0.02634
     13       8.1448     -0.00000
     14       8.9472     -0.00000
     15       9.5766     -0.00000
     16      10.2298     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8802      2.00000
      2      -2.8802      2.00000
      3      -2.1979      2.00000
      4      -2.1979      2.00000
      5       4.8064      2.00000
      6       4.8064      2.00000
      7       5.3101      2.00000
      8       5.3101      2.00000
      9       5.8905      2.00000
     10       5.8905      2.00000
     11       7.9532     -0.00000
     12       7.9532     -0.00000
     13       8.5927     -0.00000
     14       8.5927     -0.00000
     15       9.1468     -0.00000
     16       9.1468     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2437      2.00000
      2      -3.5623      2.00000
      3      -1.0089      2.00000
      4      -0.3310      2.00000
      5       4.4857      2.00000
      6       4.5789      2.00000
      7       4.9668      2.00000
      8       5.1615      2.00000
      9       5.5521      2.00000
     10       6.7755      2.05989
     11       7.5741     -0.00188
     12       8.7503     -0.00000
     13       9.0247     -0.00000
     14       9.3169     -0.00000
     15       9.6377     -0.00000
     16       9.7370     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1374      2.00000
      2      -3.4556      2.00000
      3      -1.0864      2.00000
      4      -0.4044      2.00000
      5       3.5510      2.00000
      6       4.1395      2.00000
      7       4.5812      2.00000
      8       6.2521      2.00000
      9       6.6939      2.02483
     10       6.7988      2.06794
     11       7.2762     -0.06009
     12       7.6479     -0.00030
     13       7.8118     -0.00000
     14       9.6803     -0.00000
     15      10.5761     -0.00000
     16      11.1579     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8233      2.00000
      2      -3.1404      2.00000
      3      -1.3896      2.00000
      4      -0.7003      2.00000
      5       2.8780      2.00000
      6       3.4581      2.00000
      7       4.8424      2.00000
      8       5.6586      2.00000
      9       6.2888      2.00000
     10       6.9572      1.78087
     11       7.2394     -0.01275
     12       7.7327     -0.00002
     13       8.6107     -0.00000
     14       9.4719     -0.00000
     15      11.6806     -0.00000
     16      12.0834     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3195      2.00000
      2      -2.6344      2.00000
      3      -1.9668      2.00000
      4      -1.2757      2.00000
      5       2.8700      2.00000
      6       3.4480      2.00000
      7       4.3709      2.00000
      8       4.8887      2.00000
      9       5.4750      2.00000
     10       6.5403      2.00131
     11       7.6753     -0.00014
     12       8.6347     -0.00000
     13       9.4306     -0.00000
     14       9.9118     -0.00000
     15      11.3882     -0.00000
     16      12.0055     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6687      2.00000
      2      -2.6687      2.00000
      3      -1.9805      2.00000
      4      -1.9805      2.00000
      5       3.4233      2.00000
      6       3.4233      2.00000
      7       4.0001      2.00000
      8       4.0001      2.00000
      9       5.9642      2.00000
     10       5.9642      2.00000
     11       8.2274     -0.00000
     12       8.2274     -0.00000
     13      10.4216     -0.00000
     14      10.4216     -0.00000
     15      11.0529     -0.00000
     16      11.0529     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6914      2.00000
      2      -3.0041      2.00000
      3      -2.0028      2.00000
      4      -1.3368      2.00000
      5       4.9913      2.00000
      6       5.2662      2.00000
      7       5.6831      2.00000
      8       5.8580      2.00000
      9       6.0997      2.00000
     10       6.9818      1.64017
     11       7.1821      0.17256
     12       7.4050     -0.03702
     13       7.9245     -0.00000
     14       7.9729     -0.00000
     15       8.4718     -0.00000
     16       8.9044     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5945      2.00000
      2      -2.9066      2.00000
      3      -1.9739      2.00000
      4      -1.3047      2.00000
      5       3.9538      2.00000
      6       4.5568      2.00000
      7       5.0528      2.00000
      8       5.8459      2.00000
      9       6.4792      2.00028
     10       6.5396      2.00129
     11       7.2416     -0.01689
     12       7.4519     -0.01960
     13       8.0365     -0.00000
     14       8.9541     -0.00000
     15       9.4951     -0.00000
     16      10.0884     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3140      2.00000
      2      -2.6244      2.00000
      3      -1.9417      2.00000
      4      -1.2633      2.00000
      5       2.8291      2.00000
      6       3.4287      2.00000
      7       4.3487      2.00000
      8       4.8737      2.00000
      9       5.4711      2.00000
     10       6.5695      2.00257
     11       7.6890     -0.00009
     12       8.6088     -0.00000
     13       9.3736     -0.00000
     14       9.8442     -0.00000
     15      11.3090     -0.00000
     16      11.8860     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8891      2.00000
      2      -2.1971      2.00000
      3      -2.0570      2.00000
      4      -1.3678      2.00000
      5       2.2857      2.00000
      6       2.8743      2.00000
      7       3.1921      2.00000
      8       3.7747      2.00000
      9       5.7540      2.00000
     10       6.4421      2.00010
     11       8.0454     -0.00000
     12       8.6846     -0.00000
     13      10.8733     -0.00000
     14      11.5048     -0.00000
     15      11.5753     -0.00000
     16      12.2923     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4138      2.00000
      2      -2.4138      2.00000
      3      -1.7202      2.00000
      4      -1.7202      2.00000
      5       2.4446      2.00000
      6       2.4446      2.00000
      7       3.0294      2.00000
      8       3.0294      2.00000
      9       6.1405      2.00000
     10       6.1405      2.00000
     11       8.4244     -0.00000
     12       8.4244     -0.00000
     13      11.6767     -0.00000
     14      11.6767     -0.00000
     15      12.1015     -0.00000
     16      12.1015     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9980      2.00000
      2      -2.8602      2.00000
      3      -2.3211      2.00000
      4      -2.1804      2.00000
      5       5.5923      2.00000
      6       5.7057      2.00000
      7       6.1331      2.00000
      8       6.3076      2.00000
      9       6.5915      2.00411
     10       6.6391      2.01032
     11       6.7158      2.03322
     12       6.8946      2.00409
     13       7.3819     -0.04749
     14       7.4345     -0.02529
     15       8.1050     -0.00000
     16       8.2231     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9193      2.00000
      2      -2.7866      2.00000
      3      -2.2411      2.00000
      4      -2.1056      2.00000
      5       4.6757      2.00000
      6       4.7959      2.00000
      7       5.2315      2.00000
      8       5.3158      2.00000
      9       5.8645      2.00000
     10       5.9375      2.00000
     11       7.8970     -0.00000
     12       7.9556     -0.00000
     13       8.4992     -0.00000
     14       8.5430     -0.00000
     15       8.9769     -0.00000
     16       9.0703     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7060      2.00000
      2      -2.5920      2.00000
      3      -2.0238      2.00000
      4      -1.9070      2.00000
      5       3.3269      2.00000
      6       3.4313      2.00000
      7       3.9261      2.00000
      8       4.0305      2.00000
      9       5.9387      2.00000
     10       6.0287      2.00000
     11       8.1821     -0.00000
     12       8.2782     -0.00000
     13      10.2866     -0.00000
     14      10.3622     -0.00000
     15      10.8832     -0.00000
     16      10.9634     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4416      2.00000
      2      -2.3698      2.00000
      3      -1.7534      2.00000
      4      -1.6793      2.00000
      5       2.3950      2.00000
      6       2.4618      2.00000
      7       2.9920      2.00000
      8       3.0603      2.00000
      9       6.1227      2.00000
     10       6.1778      2.00000
     11       8.3919     -0.00000
     12       8.4516     -0.00000
     13      11.6215     -0.00000
     14      11.6751     -0.00000
     15      12.0315     -0.00000
     16      12.0731     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2883      2.00000
      2      -2.2883      2.00000
      3      -1.5955      2.00000
      4      -1.5955      2.00000
      5       2.0735      2.00000
      6       2.0735      2.00000
      7       2.6674      2.00000
      8       2.6674      2.00000
      9       6.2286      2.00000
     10       6.2286      2.00000
     11       8.5058     -0.00000
     12       8.5058     -0.00000
     13      11.3689     -0.00000
     14      11.3689     -0.00000
     15      12.8554      0.00000
     16      12.8554      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6805      2.00000
      2      -3.0189      2.00000
      3      -2.0189      2.00000
      4      -1.3148      2.00000
      5       5.0307      2.00000
      6       5.2778      2.00000
      7       5.6828      2.00000
      8       5.8435      2.00000
      9       6.0836      2.00000
     10       6.9366      1.87536
     11       7.1449      0.37900
     12       7.3859     -0.04564
     13       7.8950     -0.00000
     14       7.9972     -0.00000
     15       8.4985     -0.00000
     16       8.9733     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5838      2.00000
      2      -2.9210      2.00000
      3      -1.9888      2.00000
      4      -1.2842      2.00000
      5       3.9622      2.00000
      6       4.5443      2.00000
      7       5.0916      2.00000
      8       5.8232      2.00000
      9       6.4866      2.00034
     10       6.5130      2.00067
     11       7.2629     -0.04809
     12       7.4069     -0.03621
     13       8.0062     -0.00000
     14       9.0184     -0.00000
     15       9.4734     -0.00000
     16      10.1152     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3041      2.00000
      2      -2.6378      2.00000
      3      -1.9527      2.00000
      4      -1.2482      2.00000
      5       2.8330      2.00000
      6       3.4227      2.00000
      7       4.3343      2.00000
      8       4.8955      2.00000
      9       5.5043      2.00000
     10       6.5344      2.00114
     11       7.6469     -0.00031
     12       8.6402     -0.00000
     13       9.4019     -0.00000
     14       9.8225     -0.00000
     15      11.2927     -0.00000
     16      11.9011     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8813      2.00000
      2      -2.2078      2.00000
      3      -2.0607      2.00000
      4      -1.3628      2.00000
      5       2.2822      2.00000
      6       2.8789      2.00000
      7       3.1772      2.00000
      8       3.7956      2.00000
      9       5.7791      2.00000
     10       6.4291      2.00007
     11       8.0128     -0.00000
     12       8.6982     -0.00000
     13      10.8997     -0.00000
     14      11.4729     -0.00000
     15      11.5621     -0.00000
     16      12.2400     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4102      2.00000
      2      -2.4102      2.00000
      3      -1.7253      2.00000
      4      -1.7253      2.00000
      5       2.4338      2.00000
      6       2.4338      2.00000
      7       3.0445      2.00000
      8       3.0445      2.00000
      9       6.1503      2.00000
     10       6.1503      2.00000
     11       8.4102     -0.00000
     12       8.4102     -0.00000
     13      11.6414     -0.00000
     14      11.6414     -0.00000
     15      12.1254     -0.00000
     16      12.1254     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2362      2.00000
      2      -3.5724      2.00000
      3      -1.0251      2.00000
      4      -0.3085      2.00000
      5       4.5131      2.00000
      6       4.5866      2.00000
      7       4.9744      2.00000
      8       5.1519      2.00000
      9       5.5364      2.00000
     10       6.7446      2.04600
     11       7.5259     -0.00529
     12       8.7285     -0.00000
     13       8.9982     -0.00000
     14       9.3448     -0.00000
     15       9.6707     -0.00000
     16       9.8014     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1300      2.00000
      2      -3.4656      2.00000
      3      -1.1002      2.00000
      4      -0.3853      2.00000
      5       3.5530      2.00000
      6       4.1360      2.00000
      7       4.6079      2.00000
      8       6.2603      2.00000
      9       6.6759      2.01902
     10       6.7722      2.05848
     11       7.2491     -0.02981
     12       7.6097     -0.00080
     13       7.8395     -0.00000
     14       9.7360     -0.00000
     15      10.5577     -0.00000
     16      11.1811     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8164      2.00000
      2      -3.1499      2.00000
      3      -1.3966      2.00000
      4      -0.6906      2.00000
      5       2.8716      2.00000
      6       3.4664      2.00000
      7       4.8685      2.00000
      8       5.6325      2.00000
      9       6.3219      2.00000
     10       6.9317      1.89463
     11       7.2079      0.07001
     12       7.7588     -0.00001
     13       8.5748     -0.00000
     14       9.5050     -0.00000
     15      11.6852     -0.00000
     16      12.0577     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3134      2.00000
      2      -2.6427      2.00000
      3      -1.9668      2.00000
      4      -1.2758      2.00000
      5       2.8559      2.00000
      6       3.4674      2.00000
      7       4.3530      2.00000
      8       4.9121      2.00000
      9       5.4977      2.00000
     10       6.5371      2.00122
     11       7.6486     -0.00029
     12       8.6402     -0.00000
     13       9.4533     -0.00000
     14       9.8761     -0.00000
     15      11.4171     -0.00000
     16      11.9741     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6646      2.00000
      2      -2.6646      2.00000
      3      -1.9861      2.00000
      4      -1.9861      2.00000
      5       3.4050      2.00000
      6       3.4050      2.00000
      7       4.0255      2.00000
      8       4.0255      2.00000
      9       5.9760      2.00000
     10       5.9760      2.00000
     11       8.2101     -0.00000
     12       8.2101     -0.00000
     13      10.4547     -0.00000
     14      10.4547     -0.00000
     15      11.0106     -0.00000
     16      11.0106     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5762      2.00000
      2      -3.9090      2.00000
      3      -0.1350      2.00000
      4       0.5964      2.00000
      5       4.1646      2.00000
      6       4.1853      2.00000
      7       4.3996      2.00000
      8       4.7309      2.00000
      9       4.9635      2.00000
     10       6.4414      2.00010
     11       8.1431     -0.00000
     12      10.1039     -0.00000
     13      10.1461     -0.00000
     14      10.3515     -0.00000
     15      10.4693     -0.00000
     16      10.7791     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4658      2.00000
      2      -3.7982      2.00000
      3      -0.4075      2.00000
      4       0.3134      2.00000
      5       3.6490      2.00000
      6       4.2302      2.00000
      7       4.2909      2.00000
      8       5.2779      2.00000
      9       5.8172      2.00000
     10       6.5419      2.00136
     11       7.9767     -0.00000
     12       8.6680     -0.00000
     13       9.3142     -0.00000
     14      10.2550     -0.00000
     15      10.6794     -0.00000
     16      11.0950     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1375      2.00000
      2      -3.4686      2.00000
      3      -1.1215      2.00000
      4      -0.4210      2.00000
      5       3.5898      2.00000
      6       4.1938      2.00000
      7       4.5959      2.00000
      8       6.3216      2.00000
      9       6.7053      2.02904
     10       6.7798      2.06163
     11       7.2720     -0.05688
     12       7.6154     -0.00070
     13       7.8715     -0.00000
     14       9.6852     -0.00000
     15      10.6570     -0.00000
     16      11.2263     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6008      2.00000
      2      -2.9293      2.00000
      3      -2.0159      2.00000
      4      -1.3306      2.00000
      5       4.0131      2.00000
      6       4.6285      2.00000
      7       5.0677      2.00000
      8       5.8650      2.00000
      9       6.5005      2.00049
     10       6.5601      2.00208
     11       7.3565     -0.05894
     12       7.4155     -0.03261
     13       8.1043     -0.00000
     14       8.9484     -0.00000
     15       9.6099     -0.00000
     16      10.1870     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8777      2.00000
      2      -2.8777      2.00000
      3      -2.2013      2.00000
      4      -2.2013      2.00000
      5       4.7855      2.00000
      6       4.7855      2.00000
      7       5.3339      2.00000
      8       5.3339      2.00000
      9       5.9036      2.00000
     10       5.9036      2.00000
     11       7.9487     -0.00000
     12       7.9487     -0.00000
     13       8.6178     -0.00000
     14       8.6178     -0.00000
     15       9.1056     -0.00000
     16       9.1056     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.632 -67.070   0.000  -0.001  -0.000   0.000  -0.001  -0.000
-67.070 115.925  -0.000   0.001   0.000  -0.000   0.002   0.000
  0.000  -0.000   9.161  -0.000  -0.000  14.589  -0.000  -0.000
 -0.001   0.001  -0.000   9.161   0.000  -0.000  14.588   0.000
 -0.000   0.000  -0.000   0.000   9.161  -0.000   0.000  14.589
  0.000  -0.000  14.589  -0.000  -0.000  23.242  -0.000  -0.000
 -0.001   0.002  -0.000  14.588   0.000  -0.000  23.241   0.000
 -0.000   0.000  -0.000   0.000  14.589  -0.000   0.000  23.242
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.008   0.002   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.007   0.006   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   2.582   0.001   0.000  -0.650  -0.000   0.000  -0.000   0.002   0.010   0.000  -0.002
  0.002  -0.001   0.001   2.613  -0.000  -0.000  -0.658   0.000   0.000   0.012  -0.006   0.000  -0.001
  0.000   0.000   0.000  -0.000   2.596  -0.000   0.000  -0.657  -0.008   0.000   0.000  -0.000   0.000
  0.003   0.000  -0.650  -0.000   0.000   0.194   0.000   0.000   0.000  -0.001  -0.003   0.000   0.000
 -0.000   0.000  -0.000  -0.658   0.000   0.000   0.197   0.000   0.000  -0.003   0.002   0.000   0.000
  0.000   0.000   0.000   0.000  -0.657   0.000   0.000   0.196   0.002   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.008   0.000   0.000   0.002   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.002   0.012   0.000  -0.001  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.010  -0.006   0.000  -0.003   0.002  -0.000   0.000   0.003   0.023   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000   0.005   0.000
  0.000   0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0105: real time    0.0105
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96213    -7.96213    -7.96213
  Ewald    -219.09143  -220.69297  -218.20944     0.00000     0.54660     0.00000
  Hartree     6.91508     6.61875     7.22624    -0.00000     0.11501    -0.00000
  E(xc)     -80.03540   -80.04193   -80.08470     0.00000     0.00083    -0.00000
  Local     -95.98507   -94.16757   -97.79906    -0.00000    -0.65711     0.00000
  n-local   330.19265   330.13278   330.71662    -0.35654     0.02833    -1.77817
  augment   -68.25284   -68.28642   -68.37683    -0.00000     0.00546     0.00000
  Kinetic   134.04126   134.45176   134.68055     0.78571    -0.07544    -0.02839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17787     0.05228     0.19126     0.00000    -0.03632     0.00000
  in kB      -2.37951     0.69932     2.55856     0.00000    -0.48586     0.00000
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.77
      direct lattice vectors                 reciprocal lattice vectors
     4.422800893  0.000000000  0.000000000     0.226101067  0.000000000  0.000000000
     0.000000000  4.353003169 -0.431966456     0.000000000  0.227384099 -0.023604374
     0.000000000  0.639191330  6.157415748     0.000000000  0.015951871  0.160749857

  length of vectors
     4.422800893  4.374383569  6.190503554     0.226101067  0.228605982  0.161539403


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.333E-13 -.411E+00 -.422E+00   0.180E-14 0.295E+00 0.525E+00   -.434E-18 0.203E+00 -.106E+00   -.117E-14 -.423E-04 0.236E-03
   -.127E-13 0.107E+01 -.524E+00   0.552E-15 -.174E+01 0.656E+00   0.000E+00 0.671E+00 -.119E+00   0.159E-14 -.272E-04 0.111E-03
   -.341E-13 -.107E+01 0.524E+00   0.133E-15 0.174E+01 -.656E+00   0.000E+00 -.671E+00 0.119E+00   -.130E-14 0.272E-04 -.111E-03
   -.136E-13 0.411E+00 0.422E+00   -.256E-14 -.295E+00 -.525E+00   0.434E-18 -.203E+00 0.106E+00   0.130E-14 0.423E-04 -.236E-03
 -----------------------------------------------------------------------------------------------
   -.937E-13 0.156E-05 0.151E-04   -.799E-16 0.333E-15 0.000E+00   0.000E+00 0.167E-15 0.139E-16   0.418E-15 0.791E-10 0.256E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31710      3.63447      4.30487        -0.000000      0.087658     -0.002803
      1.10570      1.48272      4.51265         0.000000      0.000354      0.013231
      3.31710      3.50947      1.21280        -0.000000     -0.000354     -0.013231
      1.10570      1.35773      1.42058        -0.000000     -0.087658      0.002803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37103385 eV

  energy  without entropy=      -16.37774253  energy(sigma->0) =      -16.37327008
 
 d Force = 0.1091639E-02[-0.408E-03, 0.259E-02]  d Energy = 0.2673937E-02-0.158E-02
 d Force = 0.1133591E+00[ 0.946E-01, 0.132E+00]  d Ewald  = 0.8676661E-01 0.266E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0172: real time    0.0172
     LOOP+:  cpu time    4.7350: real time    4.8167


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0073
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9162: real time    0.9174
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9311: real time    0.9367

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) :-0.8790241E-03  (-0.1070848E-02)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1834141 magnetization 

 Broyden mixing:
  rms(total) = 0.46435E-02    rms(broyden)= 0.46433E-02
  rms(prec ) = 0.95012E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95856812
  Ewald energy   TEWEN  =      -657.89652356
  -Hartree energ DENC   =       -20.75537872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49380211
  PAW double counting   =      1138.68774354     -923.06313308
  entropy T*S    EENTRO =         0.00648156
  eigenvalues    EBANDS =        38.29848509
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37191185 eV

  energy without entropy =      -16.37839341  energy(sigma->0) =      -16.37407237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9763: real time    0.9790
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0011

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.4525850E-04  (-0.4374389E-04)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1835517 magnetization 

 Broyden mixing:
  rms(total) = 0.26800E-02    rms(broyden)= 0.26800E-02
  rms(prec ) = 0.56495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7859
  1.7859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95856812
  Ewald energy   TEWEN  =      -657.89652356
  -Hartree energ DENC   =       -20.76195341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49481927
  PAW double counting   =      1138.34747978     -922.72275734
  entropy T*S    EENTRO =         0.00648607
  eigenvalues    EBANDS =        38.30600572
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37186659 eV

  energy without entropy =      -16.37835266  energy(sigma->0) =      -16.37402861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9108: real time    0.9122
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9246: real time    0.9363

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) : 0.4287131E-04  (-0.9601015E-05)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1833440 magnetization 

 Broyden mixing:
  rms(total) = 0.37251E-03    rms(broyden)= 0.37250E-03
  rms(prec ) = 0.51925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
  1.0852  2.1970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95856812
  Ewald energy   TEWEN  =      -657.89652356
  -Hartree energ DENC   =       -20.77145907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49648487
  PAW double counting   =      1137.76874710     -922.14387777
  entropy T*S    EENTRO =         0.00649002
  eigenvalues    EBANDS =        38.31706900
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37182372 eV

  energy without entropy =      -16.37831374  energy(sigma->0) =      -16.37398706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6331: real time    0.6346
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6468: real time    0.6582

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.4029898E-06  (-0.4445697E-06)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1833081 magnetization 

 Broyden mixing:
  rms(total) = 0.23034E-03    rms(broyden)= 0.23034E-03
  rms(prec ) = 0.32854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6833
  1.0266  2.2673  1.7559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95856812
  Ewald energy   TEWEN  =      -657.89652356
  -Hartree energ DENC   =       -20.77173045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49659733
  PAW double counting   =      1137.83700101     -922.21199872
  entropy T*S    EENTRO =         0.00648974
  eigenvalues    EBANDS =        38.31731975
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37182412 eV

  energy without entropy =      -16.37831387  energy(sigma->0) =      -16.37398737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6153: real time    0.6164
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6199: real time    0.6295

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.4843412E-07  (-0.3813726E-07)
 number of electron      20.0000007 magnetization 
 augmentation part       -3.1833081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95856812
  Ewald energy   TEWEN  =      -657.89652356
  -Hartree energ DENC   =       -20.77201646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49668577
  PAW double counting   =      1137.95704650     -922.33186678
  entropy T*S    EENTRO =         0.00648939
  eigenvalues    EBANDS =        38.31751707
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37182417 eV

  energy without entropy =      -16.37831356  energy(sigma->0) =      -16.37398730


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8594       2 -85.8536       3 -85.8536       4 -85.8594
 
 
 
 E-fermi :   7.0595     XC(G=0):  -9.6068     alpha+bet :-11.9509


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2670      2.00000
      2      -2.8448      2.00000
      3      -0.3234      2.00000
      4       1.5453      2.00000
      5       2.4697      2.00000
      6       3.5062      2.00000
      7       3.6816      2.00000
      8       5.4326      2.00000
      9       5.4768      2.00000
     10       5.5182      2.00000
     11       9.2971     -0.00000
     12      10.3219     -0.00000
     13      10.3577     -0.00000
     14      10.3870     -0.00000
     15      11.8037     -0.00000
     16      11.8832     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1553      2.00000
      2      -2.7316      2.00000
      3      -0.7331      2.00000
      4       1.6520      2.00000
      5       1.9631      2.00000
      6       3.7923      2.00000
      7       3.8063      2.00000
      8       5.2668      2.00000
      9       5.6562      2.00000
     10       5.8876      2.00000
     11       9.5460     -0.00000
     12       9.7140     -0.00000
     13       9.7740     -0.00000
     14      10.4942     -0.00000
     15      11.5437     -0.00000
     16      11.6941     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8222      2.00000
      2      -2.3934      2.00000
      3      -1.6327      2.00000
      4       0.9393      2.00000
      5       1.9681      2.00000
      6       4.1855      2.00000
      7       4.4582      2.00000
      8       4.6811      2.00000
      9       6.0984      2.00000
     10       6.7418      2.04720
     11       8.2335     -0.00000
     12       8.4984     -0.00000
     13      10.2571     -0.00000
     14      10.8097     -0.00000
     15      10.8321     -0.00000
     16      11.0067     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2755      2.00000
      2      -2.6254      2.00000
      3      -1.8357      2.00000
      4      -0.1258      2.00000
      5       2.4770      2.00000
      6       3.9175      2.00000
      7       4.8540      2.00000
      8       5.2536      2.00000
      9       6.8079      2.07059
     10       6.9238      1.90443
     11       7.2768     -0.06387
     12       7.6555     -0.00021
     13       8.9406     -0.00000
     14       9.7021     -0.00000
     15      11.3110     -0.00000
     16      12.0206     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5316      2.00000
      2      -3.5316      2.00000
      3      -1.0710      2.00000
      4      -1.0710      2.00000
      5       3.1468      2.00000
      6       3.1468      2.00000
      7       5.7683      2.00000
      8       5.7683      2.00000
      9       6.1963      2.00000
     10       6.1963      2.00000
     11       7.7624     -0.00001
     12       7.7624     -0.00001
     13       8.6391     -0.00000
     14       8.6391     -0.00000
     15      11.9235     -0.00000
     16      11.9235     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1536      2.00000
      2      -2.7299      2.00000
      3      -0.7167      2.00000
      4       1.6536      2.00000
      5       1.9857      2.00000
      6       3.6466      2.00000
      7       3.9074      2.00000
      8       5.2760      2.00000
      9       5.5779      2.00000
     10       5.9169      2.00000
     11       9.5822     -0.00000
     12       9.6180     -0.00000
     13       9.8297     -0.00000
     14      10.4951     -0.00000
     15      11.5795     -0.00000
     16      11.5960     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0430      2.00000
      2      -2.6175      2.00000
      3      -0.9878      2.00000
      4       1.6716      2.00000
      5       1.7594      2.00000
      6       3.1523      2.00000
      7       4.7602      2.00000
      8       5.0783      2.00000
      9       5.1097      2.00000
     10       6.8354      2.06709
     11       8.1203     -0.00000
     12      10.1685     -0.00000
     13      10.2789     -0.00000
     14      10.5634     -0.00000
     15      10.5996     -0.00000
     16      11.0473     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7142      2.00000
      2      -2.2825      2.00000
      3      -1.6990      2.00000
      4       0.8794      2.00000
      5       2.0666      2.00000
      6       3.0815      2.00000
      7       4.6088      2.00000
      8       5.0888      2.00000
      9       5.8096      2.00000
     10       6.6465      2.01289
     11       7.9775     -0.00000
     12       8.8336     -0.00000
     13      10.0927     -0.00000
     14      10.7574     -0.00000
     15      10.9010     -0.00000
     16      11.3173     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1768      2.00000
      2      -2.5916      2.00000
      3      -1.7324      2.00000
      4      -0.0813      2.00000
      5       2.5603      2.00000
      6       3.4961      2.00000
      7       3.9245      2.00000
      8       5.3395      2.00000
      9       5.5817      2.00000
     10       6.8436      2.06307
     11       7.5137     -0.00605
     12       9.0144     -0.00000
     13       9.0799     -0.00000
     14      10.9260     -0.00000
     15      11.2261     -0.00000
     16      11.3481     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4532      2.00000
      2      -3.4532      2.00000
      3      -0.9850      2.00000
      4      -0.9850      2.00000
      5       3.2025      2.00000
      6       3.2025      2.00000
      7       4.2748      2.00000
      8       4.2748      2.00000
      9       6.4149      2.00005
     10       6.4149      2.00005
     11       7.8981     -0.00000
     12       7.8981     -0.00000
     13      10.1506     -0.00000
     14      10.1506     -0.00000
     15      11.4167     -0.00000
     16      11.4167     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8158      2.00000
      2      -2.3869      2.00000
      3      -1.6003      2.00000
      4       0.9768      2.00000
      5       1.9745      2.00000
      6       4.0648      2.00000
      7       4.4674      2.00000
      8       4.7036      2.00000
      9       6.0105      2.00000
     10       6.7108      2.03339
     11       8.2089     -0.00000
     12       8.4235     -0.00000
     13      10.2364     -0.00000
     14      10.7469     -0.00000
     15      10.8133     -0.00000
     16      11.1300     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7094      2.00000
      2      -2.2777      2.00000
      3      -1.6761      2.00000
      4       0.9059      2.00000
      5       2.0713      2.00000
      6       3.0410      2.00000
      7       4.6245      2.00000
      8       5.0478      2.00000
      9       5.7662      2.00000
     10       6.6218      2.00829
     11       7.9363     -0.00000
     12       8.8114     -0.00000
     13      10.0264     -0.00000
     14      10.7092     -0.00000
     15      10.9020     -0.00000
     16      11.4089     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3954      2.00000
      2      -1.9741      2.00000
      3      -1.9541      2.00000
      4       0.6003      2.00000
      5       2.3541      2.00000
      6       2.3654      2.00000
      7       4.3461      2.00000
      8       4.3755      2.00000
      9       5.1057      2.00000
     10       7.2729     -0.06149
     11       7.2989     -0.07066
     12       9.4752     -0.00000
     13      10.0632     -0.00000
     14      11.1268     -0.00000
     15      11.1543     -0.00000
     16      12.2827     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8919      2.00000
      2      -2.5447      2.00000
      3      -1.4323      2.00000
      4      -0.0089      2.00000
      5       2.3408      2.00000
      6       2.7969      2.00000
      7       3.8389      2.00000
      8       3.9097      2.00000
      9       4.3880      2.00000
     10       6.0012      2.00000
     11       8.6443     -0.00000
     12       9.9382     -0.00000
     13      10.8466     -0.00000
     14      10.8641     -0.00000
     15      10.9848     -0.00000
     16      11.8363     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2426      2.00000
      2      -3.2426      2.00000
      3      -0.7515      2.00000
      4      -0.7515      2.00000
      5       2.8836      2.00000
      6       2.8836      2.00000
      7       3.3466      2.00000
      8       3.3466      2.00000
      9       4.9980      2.00000
     10       4.9980      2.00000
     11       9.8416     -0.00000
     12       9.8416     -0.00000
     13      10.3026     -0.00000
     14      10.3026     -0.00000
     15      12.0393     -0.00000
     16      12.0393     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2623      2.00000
      2      -2.5915      2.00000
      3      -1.8224      2.00000
      4      -0.0889      2.00000
      5       2.4899      2.00000
      6       3.9449      2.00000
      7       4.7513      2.00000
      8       5.2073      2.00000
      9       6.7183      2.03658
     10       6.8674      2.04110
     11       7.1954      0.09497
     12       7.5857     -0.00127
     13       8.8847     -0.00000
     14       9.6093     -0.00000
     15      11.3046     -0.00000
     16      11.7259     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1654      2.00000
      2      -2.5621      2.00000
      3      -1.7208      2.00000
      4      -0.0490      2.00000
      5       2.5713      2.00000
      6       3.4384      2.00000
      7       3.9477      2.00000
      8       5.2990      2.00000
      9       5.5257      2.00000
     10       6.7556      2.05354
     11       7.4776     -0.01180
     12       8.9177     -0.00000
     13       8.9954     -0.00000
     14      10.8479     -0.00000
     15      11.1345     -0.00000
     16      11.3361     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8855      2.00000
      2      -2.5282      2.00000
      3      -1.4258      2.00000
      4       0.0095      2.00000
      5       2.3139      2.00000
      6       2.8030      2.00000
      7       3.8208      2.00000
      8       3.9218      2.00000
      9       4.3591      2.00000
     10       5.9836      2.00000
     11       8.5816     -0.00000
     12       9.9098     -0.00000
     13      10.7584     -0.00000
     14      10.8058     -0.00000
     15      10.9610     -0.00000
     16      11.8476     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4623      2.00000
      2      -2.6392      2.00000
      3      -0.9751      2.00000
      4      -0.0908      2.00000
      5       1.7702      2.00000
      6       2.6552      2.00000
      7       3.1421      2.00000
      8       3.7731      2.00000
      9       3.8022      2.00000
     10       4.7748      2.00000
     11       9.4325     -0.00000
     12      10.0770     -0.00000
     13      10.2689     -0.00000
     14      11.9189     -0.00000
     15      12.0642     -0.00000
     16      12.4528     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9906      2.00000
      2      -2.9906      2.00000
      3      -0.4662      2.00000
      4      -0.4662      2.00000
      5       1.9162      2.00000
      6       1.9162      2.00000
      7       3.5068      2.00000
      8       3.5068      2.00000
      9       3.9748      2.00000
     10       3.9748      2.00000
     11       9.5075     -0.00000
     12       9.5075     -0.00000
     13      11.5473     -0.00000
     14      11.5473     -0.00000
     15      12.3921     -0.00000
     16      12.3921     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5687      2.00000
      2      -3.4456      2.00000
      3      -1.1125      2.00000
      4      -0.9782      2.00000
      5       3.1233      2.00000
      6       3.2139      2.00000
      7       5.6182      2.00000
      8       5.7732      2.00000
      9       6.0890      2.00000
     10       6.1386      2.00000
     11       7.6045     -0.00080
     12       7.7747     -0.00001
     13       8.5253     -0.00000
     14       8.5605     -0.00000
     15      11.7730     -0.00000
     16      11.8736     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4904      2.00000
      2      -3.3719      2.00000
      3      -1.0267      2.00000
      4      -0.8968      2.00000
      5       3.1788      2.00000
      6       3.2647      2.00000
      7       4.1659      2.00000
      8       4.2743      2.00000
      9       6.3030      2.00000
     10       6.4245      2.00007
     11       7.7509     -0.00001
     12       7.8377     -0.00000
     13      10.0139     -0.00000
     14      10.0878     -0.00000
     15      11.2846     -0.00000
     16      11.3710     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2785      2.00000
      2      -3.1768      2.00000
      3      -0.7923      2.00000
      4      -0.6787      2.00000
      5       2.8068      2.00000
      6       2.9004      2.00000
      7       3.3237      2.00000
      8       3.3942      2.00000
      9       4.9149      2.00000
     10       5.0199      2.00000
     11       9.7080     -0.00000
     12       9.7781     -0.00000
     13      10.2337     -0.00000
     14      10.3021     -0.00000
     15      11.9205     -0.00000
     16      11.9764     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0172      2.00000
      2      -2.9533      2.00000
      3      -0.4973      2.00000
      4      -0.4234      2.00000
      5       1.8773      2.00000
      6       1.9371      2.00000
      7       3.4901      2.00000
      8       3.5315      2.00000
      9       3.9303      2.00000
     10       3.9998      2.00000
     11       9.4783     -0.00000
     12       9.5184     -0.00000
     13      11.4752     -0.00000
     14      11.5132     -0.00000
     15      12.3742     -0.00000
     16      12.4199     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8683      2.00000
      2      -2.8683      2.00000
      3      -0.3255      2.00000
      4      -0.3255      2.00000
      5       1.5584      2.00000
      6       1.5584      2.00000
      7       3.5654      2.00000
      8       3.5654      2.00000
      9       3.5948      2.00000
     10       3.5948      2.00000
     11       9.2195     -0.00000
     12       9.2195     -0.00000
     13      12.3219     -0.00000
     14      12.3219     -0.00000
     15      12.4479     -0.00000
     16      12.4479     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1221      2.00000
      2      -3.2602      2.00000
      3      -0.1732      2.00000
      4       1.9097      2.00000
      5       2.2963      2.00000
      6       3.6415      2.00000
      7       3.7686      2.00000
      8       5.1678      2.00000
      9       5.2456      2.00000
     10       6.4450      2.00012
     11       8.7844     -0.00000
     12       9.4199     -0.00000
     13      10.4612     -0.00000
     14      10.4970     -0.00000
     15      11.3075     -0.00000
     16      11.9851     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0104      2.00000
      2      -3.1475      2.00000
      3      -0.5842      2.00000
      4       1.4414      2.00000
      5       2.4034      2.00000
      6       3.8994      2.00000
      7       3.9431      2.00000
      8       5.3930      2.00000
      9       5.4809      2.00000
     10       6.2834      2.00000
     11       8.8817     -0.00000
     12       9.6822     -0.00000
     13       9.8730     -0.00000
     14       9.8970     -0.00000
     15      11.2698     -0.00000
     16      11.5302     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6772      2.00000
      2      -2.8112      2.00000
      3      -1.4856      2.00000
      4       0.4670      2.00000
      5       2.7205      2.00000
      6       4.3001      2.00000
      7       4.5961      2.00000
      8       5.4192      2.00000
      9       5.8316      2.00000
     10       6.5030      2.00060
     11       8.3713     -0.00000
     12       8.5981     -0.00000
     13       9.2612     -0.00000
     14       9.9801     -0.00000
     15      10.4552     -0.00000
     16      11.0981     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1303      2.00000
      2      -2.4794      2.00000
      3      -2.2575      2.00000
      4      -0.5701      2.00000
      5       3.2317      2.00000
      6       4.6447      2.00000
      7       5.0228      2.00000
      8       5.3909      2.00000
      9       6.5349      2.00131
     10       7.0604      0.99252
     11       7.2964     -0.07039
     12       7.4106     -0.03240
     13       8.6440     -0.00000
     14       9.3016     -0.00000
     15       9.7730     -0.00000
     16      11.2065     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3861      2.00000
      2      -3.3861      2.00000
      3      -1.5006      2.00000
      4      -1.5006      2.00000
      5       3.9034      2.00000
      6       3.9034      2.00000
      7       5.9078      2.00000
      8       5.9078      2.00000
      9       6.3317      2.00000
     10       6.3317      2.00000
     11       7.4789     -0.01154
     12       7.4789     -0.01154
     13       8.2437     -0.00000
     14       8.2437     -0.00000
     15      10.4449     -0.00000
     16      10.4449     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0095      2.00000
      2      -3.1438      2.00000
      3      -0.5652      2.00000
      4       1.4537      2.00000
      5       2.4011      2.00000
      6       3.7811      2.00000
      7       4.0148      2.00000
      8       5.3135      2.00000
      9       5.5257      2.00000
     10       6.2961      2.00000
     11       8.8884     -0.00000
     12       9.7253     -0.00000
     13       9.7727     -0.00000
     14       9.9575     -0.00000
     15      11.2896     -0.00000
     16      11.4349     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8989      2.00000
      2      -3.0322      2.00000
      3      -0.8375      2.00000
      4       1.1615      2.00000
      5       2.5062      2.00000
      6       3.2714      2.00000
      7       4.8014      2.00000
      8       4.8891      2.00000
      9       5.8763      2.00000
     10       6.6689      2.01854
     11       8.2516     -0.00000
     12       9.0230     -0.00000
     13       9.9469     -0.00000
     14      10.2846     -0.00000
     15      10.7022     -0.00000
     16      11.4612     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5699      2.00000
      2      -2.6995      2.00000
      3      -1.5512      2.00000
      4       0.4040      2.00000
      5       2.8159      2.00000
      6       3.2090      2.00000
      7       4.7620      2.00000
      8       5.4406      2.00000
      9       5.9437      2.00000
     10       6.7895      2.06685
     11       7.7027     -0.00005
     12       8.4771     -0.00000
     13       9.3370     -0.00000
     14      10.2377     -0.00000
     15      11.2070     -0.00000
     16      11.4706     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0323      2.00000
      2      -2.4456      2.00000
      3      -2.1542      2.00000
      4      -0.5290      2.00000
      5       3.3117      2.00000
      6       3.6269      2.00000
      7       4.6721      2.00000
      8       5.3096      2.00000
      9       5.4854      2.00000
     10       6.9709      1.67452
     11       7.1721      0.19471
     12       8.7552     -0.00000
     13       9.1236     -0.00000
     14       9.8669     -0.00000
     15      10.8890     -0.00000
     16      11.1174     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3081      2.00000
      2      -3.3081      2.00000
      3      -1.4159      2.00000
      4      -1.4159      2.00000
      5       3.9449      2.00000
      6       3.9449      2.00000
      7       4.4327      2.00000
      8       4.4327      2.00000
      9       6.0918      2.00000
     10       6.0918      2.00000
     11       8.0225     -0.00000
     12       8.0225     -0.00000
     13       9.8027     -0.00000
     14       9.8027     -0.00000
     15      10.4975     -0.00000
     16      10.4975     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6724      2.00000
      2      -2.8008      2.00000
      3      -1.4495      2.00000
      4       0.4932      2.00000
      5       2.7192      2.00000
      6       4.1988      2.00000
      7       4.5803      2.00000
      8       5.4584      2.00000
      9       5.7440      2.00000
     10       6.4811      2.00034
     11       8.3518     -0.00000
     12       8.5350     -0.00000
     13       9.2747     -0.00000
     14       9.9342     -0.00000
     15      10.3749     -0.00000
     16      11.2283     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5660      2.00000
      2      -2.6926      2.00000
      3      -1.5258      2.00000
      4       0.4224      2.00000
      5       2.8167      2.00000
      6       3.1656      2.00000
      7       4.7414      2.00000
      8       5.4461      2.00000
      9       5.9098      2.00000
     10       6.7642      2.05735
     11       7.6574     -0.00020
     12       8.4567     -0.00000
     13       9.3431     -0.00000
     14      10.1844     -0.00000
     15      11.1756     -0.00000
     16      11.5136     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2517      2.00000
      2      -2.3728      2.00000
      3      -1.8252      2.00000
      4       0.1250      2.00000
      5       2.4875      2.00000
      6       3.1008      2.00000
      7       4.0631      2.00000
      8       5.1886      2.00000
      9       5.2515      2.00000
     10       6.9493      1.79379
     11       7.4049     -0.03478
     12       9.1794     -0.00000
     13       9.6284     -0.00000
     14      10.5848     -0.00000
     15      11.2922     -0.00000
     16      11.8864     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7477      2.00000
      2      -2.3980      2.00000
      3      -1.8581      2.00000
      4      -0.4659      2.00000
      5       2.4697      2.00000
      6       3.5339      2.00000
      7       3.9971      2.00000
      8       4.0564      2.00000
      9       4.7402      2.00000
     10       5.6723      2.00000
     11       8.7628     -0.00000
     12      10.0493     -0.00000
     13      10.4217     -0.00000
     14      10.5859     -0.00000
     15      10.9973     -0.00000
     16      11.4458     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0976      2.00000
      2      -3.0976      2.00000
      3      -1.1899      2.00000
      4      -1.1899      2.00000
      5       3.0152      2.00000
      6       3.0152      2.00000
      7       4.0924      2.00000
      8       4.0924      2.00000
      9       4.7146      2.00000
     10       4.7146      2.00000
     11       9.9288     -0.00000
     12       9.9288     -0.00000
     13      10.5406     -0.00000
     14      10.5406     -0.00000
     15      11.1501     -0.00000
     16      11.1501     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1195      2.00000
      2      -2.4419      2.00000
      3      -2.2383      2.00000
      4      -0.5432      2.00000
      5       3.2334      2.00000
      6       4.7059      2.00000
      7       4.8851      2.00000
      8       5.3583      2.00000
      9       6.4482      2.00014
     10       7.0089      1.41361
     11       7.2335     -0.01164
     12       7.3343     -0.06538
     13       8.5866     -0.00000
     14       9.1659     -0.00000
     15       9.8275     -0.00000
     16      11.1876     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0225      2.00000
      2      -2.4126      2.00000
      3      -2.1386      2.00000
      4      -0.5065      2.00000
      5       3.3150      2.00000
      6       3.5650      2.00000
      7       4.7099      2.00000
      8       5.2641      2.00000
      9       5.4441      2.00000
     10       6.8886      2.00553
     11       7.1378      0.39040
     12       8.6595     -0.00000
     13       9.0411     -0.00000
     14       9.8785     -0.00000
     15      10.7837     -0.00000
     16      11.0726     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7422      2.00000
      2      -2.3791      2.00000
      3      -1.8496      2.00000
      4      -0.4545      2.00000
      5       2.4389      2.00000
      6       3.5353      2.00000
      7       3.9787      2.00000
      8       4.0446      2.00000
      9       4.7541      2.00000
     10       5.6563      2.00000
     11       8.7030     -0.00000
     12      10.0532     -0.00000
     13      10.3285     -0.00000
     14      10.5800     -0.00000
     15      10.9219     -0.00000
     16      11.4366     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3181      2.00000
      2      -2.4915      2.00000
      3      -1.4099      2.00000
      4      -0.5538      2.00000
      5       1.8930      2.00000
      6       2.7864      2.00000
      7       3.4869      2.00000
      8       3.8835      2.00000
      9       4.4910      2.00000
     10       4.6083      2.00000
     11       9.9591     -0.00000
     12      10.2739     -0.00000
     13      10.3634     -0.00000
     14      10.9580     -0.00000
     15      11.3168     -0.00000
     16      12.0595     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8448      2.00000
      2      -2.8448      2.00000
      3      -0.9167      2.00000
      4      -0.9167      2.00000
      5       2.0448      2.00000
      6       2.0448      2.00000
      7       3.6436      2.00000
      8       3.6436      2.00000
      9       4.3295      2.00000
     10       4.3295      2.00000
     11      10.0258     -0.00000
     12      10.0258     -0.00000
     13      10.9586     -0.00000
     14      10.9586     -0.00000
     15      11.7227     -0.00000
     16      11.7227     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4234      2.00000
      2      -3.2999      2.00000
      3      -1.5409      2.00000
      4      -1.4097      2.00000
      5       3.8763      2.00000
      6       3.9749      2.00000
      7       5.7549      2.00000
      8       5.9105      2.00000
      9       6.2296      2.00000
     10       6.2792      2.00000
     11       7.3235     -0.06847
     12       7.4904     -0.00940
     13       8.1162     -0.00000
     14       8.1611     -0.00000
     15      10.4100     -0.00000
     16      10.5254     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3449      2.00000
      2      -3.2261      2.00000
      3      -1.4578      2.00000
      4      -1.3312      2.00000
      5       3.9189      2.00000
      6       4.0135      2.00000
      7       4.3190      2.00000
      8       4.4271      2.00000
      9       5.9920      2.00000
     10       6.1102      2.00000
     11       7.8843     -0.00000
     12       7.9707     -0.00000
     13       9.6306     -0.00000
     14       9.7132     -0.00000
     15      10.4676     -0.00000
     16      10.5766     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1327      2.00000
      2      -3.0307      2.00000
      3      -1.2315      2.00000
      4      -1.1215      2.00000
      5       2.9349      2.00000
      6       3.0286      2.00000
      7       4.0726      2.00000
      8       4.1437      2.00000
      9       4.6457      2.00000
     10       4.7394      2.00000
     11       9.8107     -0.00000
     12       9.8737     -0.00000
     13      10.4551     -0.00000
     14      10.5358     -0.00000
     15      11.1215     -0.00000
     16      11.2016     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8708      2.00000
      2      -2.8066      2.00000
      3      -0.9484      2.00000
      4      -0.8777      2.00000
      5       2.0035      2.00000
      6       2.0633      2.00000
      7       3.6120      2.00000
      8       3.6724      2.00000
      9       4.3143      2.00000
     10       4.3524      2.00000
     11       9.9829     -0.00000
     12      10.0283     -0.00000
     13      10.9355     -0.00000
     14      10.9781     -0.00000
     15      11.6633     -0.00000
     16      11.6932     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7214      2.00000
      2      -2.7214      2.00000
      3      -0.7841      2.00000
      4      -0.7841      2.00000
      5       1.6807      2.00000
      6       1.6807      2.00000
      7       3.2809      2.00000
      8       3.2809      2.00000
      9       4.3942      2.00000
     10       4.3942      2.00000
     11       9.7537     -0.00000
     12       9.7537     -0.00000
     13      11.0264     -0.00000
     14      11.0264     -0.00000
     15      12.4645     -0.00000
     16      12.4645     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1147      2.00000
      2      -2.4489      2.00000
      3      -2.2500      2.00000
      4      -0.5254      2.00000
      5       3.2558      2.00000
      6       4.6708      2.00000
      7       4.8903      2.00000
      8       5.3670      2.00000
      9       6.4384      2.00010
     10       7.0002      1.47797
     11       7.2196      0.01981
     12       7.3255     -0.06797
     13       8.6034     -0.00000
     14       9.1889     -0.00000
     15       9.7845     -0.00000
     16      11.2475     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0178      2.00000
      2      -2.4191      2.00000
      3      -2.1501      2.00000
      4      -0.4899      2.00000
      5       3.3371      2.00000
      6       3.5681      2.00000
      7       4.6777      2.00000
      8       5.2594      2.00000
      9       5.4352      2.00000
     10       6.8961      1.98870
     11       7.1566      0.27611
     12       8.6432     -0.00000
     13       9.0337     -0.00000
     14       9.8369     -0.00000
     15      10.8021     -0.00000
     16      11.1191     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7379      2.00000
      2      -2.3839      2.00000
      3      -1.8602      2.00000
      4      -0.4421      2.00000
      5       2.4404      2.00000
      6       3.5573      2.00000
      7       3.9690      2.00000
      8       4.0352      2.00000
      9       4.7387      2.00000
     10       5.6729      2.00000
     11       8.7114     -0.00000
     12      10.0182     -0.00000
     13      10.3208     -0.00000
     14      10.5782     -0.00000
     15      10.9123     -0.00000
     16      11.4712     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3147      2.00000
      2      -2.4931      2.00000
      3      -1.4185      2.00000
      4      -0.5496      2.00000
      5       1.8915      2.00000
      6       2.7806      2.00000
      7       3.4902      2.00000
      8       3.9030      2.00000
      9       4.4995      2.00000
     10       4.6009      2.00000
     11       9.9530     -0.00000
     12      10.2413     -0.00000
     13      10.3711     -0.00000
     14      10.9363     -0.00000
     15      11.3313     -0.00000
     16      12.0615     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8433      2.00000
      2      -2.8433      2.00000
      3      -0.9208      2.00000
      4      -0.9208      2.00000
      5       2.0403      2.00000
      6       2.0403      2.00000
      7       3.6592      2.00000
      8       3.6592      2.00000
      9       4.3297      2.00000
     10       4.3297      2.00000
     11      10.0050     -0.00000
     12      10.0050     -0.00000
     13      10.9474     -0.00000
     14      10.9474     -0.00000
     15      11.7356     -0.00000
     16      11.7356     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6691      2.00000
      2      -2.8087      2.00000
      3      -1.4567      2.00000
      4       0.5119      2.00000
      5       2.7346      2.00000
      6       4.2023      2.00000
      7       4.5812      2.00000
      8       5.4263      2.00000
      9       5.7376      2.00000
     10       6.4768      2.00030
     11       8.3420     -0.00000
     12       8.5279     -0.00000
     13       9.2436     -0.00000
     14       9.9537     -0.00000
     15      10.3982     -0.00000
     16      11.2415     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5627      2.00000
      2      -2.7005      2.00000
      3      -1.5318      2.00000
      4       0.4384      2.00000
      5       2.8318      2.00000
      6       3.1663      2.00000
      7       4.7337      2.00000
      8       5.4226      2.00000
      9       5.9193      2.00000
     10       6.7540      2.05279
     11       7.6440     -0.00029
     12       8.4799     -0.00000
     13       9.3159     -0.00000
     14      10.1743     -0.00000
     15      11.1833     -0.00000
     16      11.5283     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2486      2.00000
      2      -2.3803      2.00000
      3      -1.8283      2.00000
      4       0.1330      2.00000
      5       2.4848      2.00000
      6       3.1154      2.00000
      7       4.0690      2.00000
      8       5.1731      2.00000
      9       5.2412      2.00000
     10       6.9717      1.66975
     11       7.4151     -0.03057
     12       9.1580     -0.00000
     13       9.6009     -0.00000
     14      10.5741     -0.00000
     15      11.2943     -0.00000
     16      11.9108     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7451      2.00000
      2      -2.3980      2.00000
      3      -1.8646      2.00000
      4      -0.4661      2.00000
      5       2.4637      2.00000
      6       3.5483      2.00000
      7       3.9855      2.00000
      8       4.0753      2.00000
      9       4.7325      2.00000
     10       5.6922      2.00000
     11       8.7748     -0.00000
     12      10.0235     -0.00000
     13      10.4005     -0.00000
     14      10.5529     -0.00000
     15      11.0115     -0.00000
     16      11.4499     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0957      2.00000
      2      -3.0957      2.00000
      3      -1.1945      2.00000
      4      -1.1945      2.00000
      5       3.0078      2.00000
      6       3.0078      2.00000
      7       4.1048      2.00000
      8       4.1048      2.00000
      9       4.7259      2.00000
     10       4.7259      2.00000
     11       9.9368     -0.00000
     12       9.9368     -0.00000
     13      10.5210     -0.00000
     14      10.5210     -0.00000
     15      11.1273     -0.00000
     16      11.1273     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0078      2.00000
      2      -3.1478      2.00000
      3      -0.5704      2.00000
      4       1.4685      2.00000
      5       2.4090      2.00000
      6       3.7829      2.00000
      7       4.0168      2.00000
      8       5.3103      2.00000
      9       5.5024      2.00000
     10       6.2939      2.00000
     11       8.8768     -0.00000
     12       9.7161     -0.00000
     13       9.7655     -0.00000
     14       9.9592     -0.00000
     15      11.3080     -0.00000
     16      11.4475     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8972      2.00000
      2      -3.0361      2.00000
      3      -0.8412      2.00000
      4       1.1714      2.00000
      5       2.5139      2.00000
      6       3.2687      2.00000
      7       4.8088      2.00000
      8       4.8930      2.00000
      9       5.8548      2.00000
     10       6.6625      2.01678
     11       8.2417     -0.00000
     12       9.0074     -0.00000
     13       9.9713     -0.00000
     14      10.2909     -0.00000
     15      10.7034     -0.00000
     16      11.4545     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5683      2.00000
      2      -2.7033      2.00000
      3      -1.5522      2.00000
      4       0.4066      2.00000
      5       2.8233      2.00000
      6       3.2023      2.00000
      7       4.7829      2.00000
      8       5.4239      2.00000
      9       5.9567      2.00000
     10       6.7778      2.06290
     11       7.6824     -0.00010
     12       8.5037     -0.00000
     13       9.3207     -0.00000
     14      10.2512     -0.00000
     15      11.1859     -0.00000
     16      11.4684     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0309      2.00000
      2      -2.4452      2.00000
      3      -2.1576      2.00000
      4      -0.5301      2.00000
      5       3.3185      2.00000
      6       3.6185      2.00000
      7       4.6787      2.00000
      8       5.3220      2.00000
      9       5.4734      2.00000
     10       6.9841      1.59074
     11       7.1976      0.08695
     12       8.7275     -0.00000
     13       9.1345     -0.00000
     14       9.8569     -0.00000
     15      10.8591     -0.00000
     16      11.0983     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3070      2.00000
      2      -3.3070      2.00000
      3      -1.4187      2.00000
      4      -1.4187      2.00000
      5       3.9523      2.00000
      6       3.9523      2.00000
      7       4.4195      2.00000
      8       4.4195      2.00000
      9       6.1143      2.00000
     10       6.1143      2.00000
     11       8.0363     -0.00000
     12       8.0363     -0.00000
     13       9.7709     -0.00000
     14       9.7709     -0.00000
     15      10.4875     -0.00000
     16      10.4875     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6963      2.00000
      2      -4.0284      2.00000
      3       0.2745      2.00000
      4       1.0025      2.00000
      5       4.0276      2.00000
      6       4.0559      2.00000
      7       4.1290      2.00000
      8       4.5937      2.00000
      9       4.6831      2.00000
     10       6.3203      2.00000
     11       8.3880     -0.00000
     12       9.8072     -0.00000
     13      10.4632     -0.00000
     14      10.6879     -0.00000
     15      10.8546     -0.00000
     16      10.8924     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5844      2.00000
      2      -3.9163      2.00000
      3      -0.1420      2.00000
      4       0.5706      2.00000
      5       4.1632      2.00000
      6       4.2664      2.00000
      7       4.3342      2.00000
      8       4.8277      2.00000
      9       4.9162      2.00000
     10       6.4262      2.00007
     11       8.1364     -0.00000
     12      10.0690     -0.00000
     13      10.2369     -0.00000
     14      10.2751     -0.00000
     15      10.4743     -0.00000
     16      10.6667     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2509      2.00000
      2      -3.5820      2.00000
      3      -1.0506      2.00000
      4      -0.3578      2.00000
      5       4.4799      2.00000
      6       4.6763      2.00000
      7       4.9801      2.00000
      8       5.2670      2.00000
      9       5.5739      2.00000
     10       6.7333      2.04327
     11       7.5098     -0.00654
     12       8.7662     -0.00000
     13       9.0911     -0.00000
     14       9.3665     -0.00000
     15       9.7111     -0.00000
     16       9.7387     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7033      2.00000
      2      -3.0324      2.00000
      3      -2.0487      2.00000
      4      -1.3678      2.00000
      5       4.9859      2.00000
      6       5.3385      2.00000
      7       5.7432      2.00000
      8       5.9841      2.00000
      9       6.1293      2.00000
     10       6.9546      1.76647
     11       7.1424      0.36119
     12       7.4570     -0.01665
     13       7.9848     -0.00000
     14       8.0680     -0.00000
     15       8.5619     -0.00000
     16       8.8785     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9578      2.00000
      2      -2.9578      2.00000
      3      -2.2834      2.00000
      4      -2.2834      2.00000
      5       5.6091      2.00000
      6       5.6091      2.00000
      7       6.3254      2.00000
      8       6.3254      2.00000
      9       6.6360      2.01075
     10       6.6360      2.01075
     11       6.9255      1.89817
     12       6.9255      1.89817
     13       7.5354     -0.00390
     14       7.5354     -0.00390
     15       8.0986     -0.00000
     16       8.0986     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5843      2.00000
      2      -3.9125      2.00000
      3      -0.1203      2.00000
      4       0.5810      2.00000
      5       4.1590      2.00000
      6       4.1670      2.00000
      7       4.3871      2.00000
      8       4.7379      2.00000
      9       4.9638      2.00000
     10       6.4346      2.00009
     11       8.1634     -0.00000
     12      10.1253     -0.00000
     13      10.1686     -0.00000
     14      10.3364     -0.00000
     15      10.4177     -0.00000
     16      10.6887     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4736      2.00000
      2      -3.8015      2.00000
      3      -0.3955      2.00000
      4       0.3035      2.00000
      5       3.6511      2.00000
      6       4.2152      2.00000
      7       4.2651      2.00000
      8       5.2650      2.00000
      9       5.8336      2.00000
     10       6.5351      2.00132
     11       7.9909     -0.00000
     12       8.6958     -0.00000
     13       9.2815     -0.00000
     14      10.2115     -0.00000
     15      10.6642     -0.00000
     16      11.0965     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1442      2.00000
      2      -3.4711      2.00000
      3      -1.1152      2.00000
      4      -0.4235      2.00000
      5       3.5974      2.00000
      6       4.1635      2.00000
      7       4.5717      2.00000
      8       6.3047      2.00000
      9       6.7200      2.03729
     10       6.7762      2.06229
     11       7.2922     -0.06966
     12       7.6217     -0.00052
     13       7.8358     -0.00000
     14       9.6590     -0.00000
     15      10.6316     -0.00000
     16      11.2558     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6056      2.00000
      2      -2.9308      2.00000
      3      -2.0144      2.00000
      4      -1.3307      2.00000
      5       4.0251      2.00000
      6       4.5917      2.00000
      7       5.0457      2.00000
      8       5.8881      2.00000
      9       6.4968      2.00051
     10       6.5179      2.00087
     11       7.3229     -0.06861
     12       7.4111     -0.03221
     13       8.1330     -0.00000
     14       8.9308     -0.00000
     15       9.5749     -0.00000
     16      10.2193     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8799      2.00000
      2      -2.8799      2.00000
      3      -2.2016      2.00000
      4      -2.2016      2.00000
      5       4.7991      2.00000
      6       4.7991      2.00000
      7       5.3040      2.00000
      8       5.3040      2.00000
      9       5.8808      2.00000
     10       5.8808      2.00000
     11       7.9390     -0.00000
     12       7.9390     -0.00000
     13       8.5853     -0.00000
     14       8.5853     -0.00000
     15       9.1345     -0.00000
     16       9.1345     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2476      2.00000
      2      -3.5712      2.00000
      3      -1.0109      2.00000
      4      -0.3337      2.00000
      5       4.4747      2.00000
      6       4.5855      2.00000
      7       4.9695      2.00000
      8       5.1633      2.00000
      9       5.5498      2.00000
     10       6.7522      2.05201
     11       7.5597     -0.00231
     12       8.7520     -0.00000
     13       9.0336     -0.00000
     14       9.3192     -0.00000
     15       9.6484     -0.00000
     16       9.7229     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1410      2.00000
      2      -3.4642      2.00000
      3      -1.0873      2.00000
      4      -0.4064      2.00000
      5       3.5508      2.00000
      6       4.1358      2.00000
      7       4.5705      2.00000
      8       6.2592      2.00000
      9       6.6929      2.02639
     10       6.7810      2.06408
     11       7.2718     -0.06077
     12       7.6376     -0.00034
     13       7.8121     -0.00000
     14       9.6664     -0.00000
     15      10.5858     -0.00000
     16      11.1679     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8260      2.00000
      2      -3.1480      2.00000
      3      -1.3883      2.00000
      4      -0.7012      2.00000
      5       2.8723      2.00000
      6       3.4504      2.00000
      7       4.8335      2.00000
      8       5.6555      2.00000
      9       6.2872      2.00000
     10       6.9487      1.79693
     11       7.2162      0.02864
     12       7.7376     -0.00002
     13       8.6077     -0.00000
     14       9.4579     -0.00000
     15      11.6887     -0.00000
     16      12.0696     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3207      2.00000
      2      -2.6404      2.00000
      3      -1.9650      2.00000
      4      -1.2774      2.00000
      5       2.8618      2.00000
      6       3.4393      2.00000
      7       4.3661      2.00000
      8       4.8840      2.00000
      9       5.4651      2.00000
     10       6.5320      2.00123
     11       7.6538     -0.00022
     12       8.6246     -0.00000
     13       9.4266     -0.00000
     14       9.9052     -0.00000
     15      11.3899     -0.00000
     16      11.9988     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6682      2.00000
      2      -2.6682      2.00000
      3      -1.9842      2.00000
      4      -1.9842      2.00000
      5       3.4158      2.00000
      6       3.4158      2.00000
      7       3.9930      2.00000
      8       3.9930      2.00000
      9       5.9554      2.00000
     10       5.9554      2.00000
     11       8.2087     -0.00000
     12       8.2087     -0.00000
     13      10.4214     -0.00000
     14      10.4214     -0.00000
     15      11.0440     -0.00000
     16      11.0440     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6947      2.00000
      2      -3.0130      2.00000
      3      -2.0077      2.00000
      4      -1.3423      2.00000
      5       4.9820      2.00000
      6       5.2732      2.00000
      7       5.6913      2.00000
      8       5.8596      2.00000
      9       6.0978      2.00000
     10       6.9709      1.67436
     11       7.1660      0.22529
     12       7.4074     -0.03373
     13       7.9268     -0.00000
     14       7.9753     -0.00000
     15       8.4804     -0.00000
     16       8.8885     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5974      2.00000
      2      -2.9151      2.00000
      3      -1.9779      2.00000
      4      -1.3096      2.00000
      5       3.9569      2.00000
      6       4.5551      2.00000
      7       5.0446      2.00000
      8       5.8467      2.00000
      9       6.4807      2.00033
     10       6.5266      2.00108
     11       7.2515     -0.04091
     12       7.4278     -0.02578
     13       8.0395     -0.00000
     14       8.9392     -0.00000
     15       9.5053     -0.00000
     16      10.0995     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3159      2.00000
      2      -2.6318      2.00000
      3      -1.9436      2.00000
      4      -1.2668      2.00000
      5       2.8271      2.00000
      6       3.4228      2.00000
      7       4.3472      2.00000
      8       4.8713      2.00000
      9       5.4618      2.00000
     10       6.5567      2.00217
     11       7.6654     -0.00016
     12       8.6025     -0.00000
     13       9.3776     -0.00000
     14       9.8488     -0.00000
     15      11.3221     -0.00000
     16      11.8979     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8897      2.00000
      2      -2.2027      2.00000
      3      -2.0567      2.00000
      4      -1.3703      2.00000
      5       2.2796      2.00000
      6       2.8656      2.00000
      7       3.1869      2.00000
      8       3.7693      2.00000
      9       5.7449      2.00000
     10       6.4318      2.00008
     11       8.0239     -0.00000
     12       8.6687     -0.00000
     13      10.8827     -0.00000
     14      11.5071     -0.00000
     15      11.5601     -0.00000
     16      12.2758     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4131      2.00000
      2      -2.4131      2.00000
      3      -1.7238      2.00000
      4      -1.7238      2.00000
      5       2.4375      2.00000
      6       2.4375      2.00000
      7       3.0212      2.00000
      8       3.0212      2.00000
      9       6.1316      2.00000
     10       6.1316      2.00000
     11       8.4056     -0.00000
     12       8.4056     -0.00000
     13      11.6593     -0.00000
     14      11.6593     -0.00000
     15      12.1080     -0.00000
     16      12.1080     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9956      2.00000
      2      -2.8709      2.00000
      3      -2.3222      2.00000
      4      -2.1950      2.00000
      5       5.5881      2.00000
      6       5.6898      2.00000
      7       6.1466      2.00000
      8       6.3042      2.00000
      9       6.6028      2.00577
     10       6.6449      2.01255
     11       6.7261      2.04001
     12       6.8877      2.00739
     13       7.3905     -0.04112
     14       7.4372     -0.02253
     15       8.0912     -0.00000
     16       8.1960     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9167      2.00000
      2      -2.7967      2.00000
      3      -2.2420      2.00000
      4      -2.1194      2.00000
      5       4.6849      2.00000
      6       4.7936      2.00000
      7       5.2356      2.00000
      8       5.3107      2.00000
      9       5.8572      2.00000
     10       5.9211      2.00000
     11       7.8889     -0.00000
     12       7.9443     -0.00000
     13       8.5023     -0.00000
     14       8.5435     -0.00000
     15       8.9889     -0.00000
     16       9.0729     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7030      2.00000
      2      -2.5998      2.00000
      3      -2.0243      2.00000
      4      -1.9185      2.00000
      5       3.3310      2.00000
      6       3.4255      2.00000
      7       3.9271      2.00000
      8       4.0215      2.00000
      9       5.9317      2.00000
     10       6.0122      2.00000
     11       8.1679     -0.00000
     12       8.2538     -0.00000
     13      10.3046     -0.00000
     14      10.3723     -0.00000
     15      10.8984     -0.00000
     16      10.9701     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4388      2.00000
      2      -2.3737      2.00000
      3      -1.7539      2.00000
      4      -1.6869      2.00000
      5       2.3935      2.00000
      6       2.4540      2.00000
      7       2.9875      2.00000
      8       3.0492      2.00000
      9       6.1152      2.00000
     10       6.1645      2.00000
     11       8.3767     -0.00000
     12       8.4300     -0.00000
     13      11.6115     -0.00000
     14      11.6596     -0.00000
     15      12.0476     -0.00000
     16      12.0842     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2877      2.00000
      2      -2.2877      2.00000
      3      -1.5985      2.00000
      4      -1.5985      2.00000
      5       2.0671      2.00000
      6       2.0671      2.00000
      7       2.6579      2.00000
      8       2.6579      2.00000
      9       6.2189      2.00000
     10       6.2189      2.00000
     11       8.4880     -0.00000
     12       8.4880     -0.00000
     13      11.3543     -0.00000
     14      11.3543     -0.00000
     15      12.8665      0.00000
     16      12.8665      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6855      2.00000
      2      -3.0255      2.00000
      3      -2.0213      2.00000
      4      -1.3238      2.00000
      5       5.0154      2.00000
      6       5.2829      2.00000
      7       5.6904      2.00000
      8       5.8474      2.00000
      9       6.0848      2.00000
     10       6.9326      1.86970
     11       7.1339      0.41589
     12       7.3913     -0.04074
     13       7.9024     -0.00000
     14       7.9958     -0.00000
     15       8.5031     -0.00000
     16       8.9469     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5884      2.00000
      2      -2.9273      2.00000
      3      -1.9906      2.00000
      4      -1.2923      2.00000
      5       3.9640      2.00000
      6       4.5446      2.00000
      7       5.0775      2.00000
      8       5.8273      2.00000
      9       6.4816      2.00034
     10       6.5093      2.00070
     11       7.2697     -0.05929
     12       7.3897     -0.04144
     13       8.0136     -0.00000
     14       8.9938     -0.00000
     15       9.4870     -0.00000
     16      10.1220     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3076      2.00000
      2      -2.6431      2.00000
      3      -1.9529      2.00000
      4      -1.2540      2.00000
      5       2.8303      2.00000
      6       3.4177      2.00000
      7       4.3351      2.00000
      8       4.8895      2.00000
      9       5.4899      2.00000
     10       6.5269      2.00108
     11       7.6297     -0.00042
     12       8.6296     -0.00000
     13       9.4013     -0.00000
     14       9.8303     -0.00000
     15      11.3084     -0.00000
     16      11.9102     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8830      2.00000
      2      -2.2117      2.00000
      3      -2.0598      2.00000
      4      -1.3661      2.00000
      5       2.2766      2.00000
      6       2.8695      2.00000
      7       3.1744      2.00000
      8       3.7869      2.00000
      9       5.7662      2.00000
     10       6.4207      2.00006
     11       7.9962     -0.00000
     12       8.6803     -0.00000
     13      10.9050     -0.00000
     14      11.4802     -0.00000
     15      11.5490     -0.00000
     16      12.2314     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4100      2.00000
      2      -2.4100      2.00000
      3      -1.7280      2.00000
      4      -1.7280      2.00000
      5       2.4284      2.00000
      6       2.4284      2.00000
      7       3.0339      2.00000
      8       3.0339      2.00000
      9       6.1398      2.00000
     10       6.1398      2.00000
     11       8.3936     -0.00000
     12       8.3936     -0.00000
     13      11.6296     -0.00000
     14      11.6296     -0.00000
     15      12.1283     -0.00000
     16      12.1283     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2413      2.00000
      2      -3.5797      2.00000
      3      -1.0247      2.00000
      4      -0.3147      2.00000
      5       4.4979      2.00000
      6       4.5920      2.00000
      7       4.9759      2.00000
      8       5.1552      2.00000
      9       5.5366      2.00000
     10       6.7260      2.03997
     11       7.5188     -0.00548
     12       8.7336     -0.00000
     13       9.0113     -0.00000
     14       9.3428     -0.00000
     15       9.6762     -0.00000
     16       9.7776     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1348      2.00000
      2      -3.4726      2.00000
      3      -1.0990      2.00000
      4      -0.3903      2.00000
      5       3.5525      2.00000
      6       4.1328      2.00000
      7       4.5931      2.00000
      8       6.2658      2.00000
      9       6.6779      2.02127
     10       6.7582      2.05473
     11       7.2492     -0.03785
     12       7.6051     -0.00079
     13       7.8356     -0.00000
     14       9.7137     -0.00000
     15      10.5703     -0.00000
     16      11.1873     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8201      2.00000
      2      -3.1559      2.00000
      3      -1.3942      2.00000
      4      -0.6931      2.00000
      5       2.8670      2.00000
      6       3.4574      2.00000
      7       4.8556      2.00000
      8       5.6333      2.00000
      9       6.3153      2.00000
     10       6.9270      1.89243
     11       7.1895      0.11777
     12       7.7600     -0.00001
     13       8.5770     -0.00000
     14       9.4862     -0.00000
     15      11.6927     -0.00000
     16      12.0481     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3156      2.00000
      2      -2.6473      2.00000
      3      -1.9649      2.00000
      4      -1.2775      2.00000
      5       2.8499      2.00000
      6       3.4556      2.00000
      7       4.3511      2.00000
      8       4.9035      2.00000
      9       5.4844      2.00000
     10       6.5293      2.00115
     11       7.6312     -0.00040
     12       8.6292     -0.00000
     13       9.4459     -0.00000
     14       9.8751     -0.00000
     15      11.4143     -0.00000
     16      11.9726     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6647      2.00000
      2      -2.6647      2.00000
      3      -1.9891      2.00000
      4      -1.9891      2.00000
      5       3.4003      2.00000
      6       3.4003      2.00000
      7       4.0144      2.00000
      8       4.0144      2.00000
      9       5.9654      2.00000
     10       5.9654      2.00000
     11       8.1941     -0.00000
     12       8.1941     -0.00000
     13      10.4494     -0.00000
     14      10.4494     -0.00000
     15      11.0083     -0.00000
     16      11.0083     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5811      2.00000
      2      -3.9168      2.00000
      3      -0.1304      2.00000
      4       0.5953      2.00000
      5       4.1703      2.00000
      6       4.1709      2.00000
      7       4.3922      2.00000
      8       4.7339      2.00000
      9       4.9543      2.00000
     10       6.4210      2.00006
     11       8.1374     -0.00000
     12      10.1079     -0.00000
     13      10.1608     -0.00000
     14      10.3411     -0.00000
     15      10.4510     -0.00000
     16      10.7885     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4704      2.00000
      2      -3.8057      2.00000
      3      -0.4026      2.00000
      4       0.3133      2.00000
      5       3.6456      2.00000
      6       4.2225      2.00000
      7       4.2767      2.00000
      8       5.2769      2.00000
      9       5.8159      2.00000
     10       6.5219      2.00096
     11       7.9708     -0.00000
     12       8.6727     -0.00000
     13       9.3108     -0.00000
     14      10.2374     -0.00000
     15      10.6774     -0.00000
     16      11.0985     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1412      2.00000
      2      -3.4752      2.00000
      3      -1.1173      2.00000
      4      -0.4206      2.00000
      5       3.5839      2.00000
      6       4.1818      2.00000
      7       4.5829      2.00000
      8       6.3194      2.00000
      9       6.7030      2.03024
     10       6.7644      2.05746
     11       7.2690     -0.05873
     12       7.6091     -0.00071
     13       7.8628     -0.00000
     14       9.6690     -0.00000
     15      10.6548     -0.00000
     16      11.2260     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6029      2.00000
      2      -2.9344      2.00000
      3      -2.0136      2.00000
      4      -1.3318      2.00000
      5       4.0074      2.00000
      6       4.6158      2.00000
      7       5.0570      2.00000
      8       5.8631      2.00000
      9       6.4940      2.00047
     10       6.5498      2.00186
     11       7.3491     -0.05978
     12       7.3974     -0.03804
     13       8.0985     -0.00000
     14       8.9319     -0.00000
     15       9.6031     -0.00000
     16      10.1832     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8777      2.00000
      2      -2.8777      2.00000
      3      -2.2045      2.00000
      4      -2.2045      2.00000
      5       4.7815      2.00000
      6       4.7815      2.00000
      7       5.3238      2.00000
      8       5.3238      2.00000
      9       5.8919      2.00000
     10       5.8919      2.00000
     11       7.9351     -0.00000
     12       7.9351     -0.00000
     13       8.6066     -0.00000
     14       8.6066     -0.00000
     15       9.0998     -0.00000
     16       9.0998     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.633 -67.073   0.000  -0.001  -0.000   0.000  -0.001  -0.000
-67.073 115.930  -0.000   0.001   0.000  -0.001   0.002   0.000
  0.000  -0.000   9.161  -0.000  -0.000  14.590  -0.000  -0.000
 -0.001   0.001  -0.000   9.161  -0.000  -0.000  14.589  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589
  0.000  -0.001  14.590  -0.000  -0.000  23.243  -0.000  -0.000
 -0.001   0.002  -0.000  14.589  -0.000  -0.000  23.241  -0.000
 -0.000   0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.243
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.006  -0.008   0.002   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.006   0.006   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.008   0.001   2.584  -0.000   0.000  -0.651   0.000   0.000  -0.000   0.002   0.009   0.000  -0.002
  0.002  -0.001  -0.000   2.606   0.000   0.000  -0.655   0.000   0.000   0.012  -0.006   0.000  -0.001
  0.000   0.000   0.000  -0.000   2.595   0.000   0.000  -0.657  -0.007   0.000   0.000  -0.000   0.000
  0.003  -0.000  -0.651   0.000   0.000   0.194  -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000
 -0.000   0.000   0.000  -0.655   0.000  -0.000   0.196   0.000   0.000  -0.003   0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.657   0.000   0.000   0.196   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.007   0.000   0.000   0.002   0.023   0.000   0.000  -0.002  -0.000
 -0.000   0.000   0.002   0.012   0.000  -0.001  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.009  -0.006  -0.000  -0.003   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.002  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0107
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95857    -7.95857    -7.95857
  Ewald    -218.84562  -220.19424  -218.85756     0.00000     0.38198     0.00000
  Hartree     6.95388     6.70357     7.11458    -0.00000     0.08664    -0.00000
  E(xc)     -80.03318   -80.03772   -80.07235     0.00000     0.00116     0.00000
  Local     -96.24773   -94.70444   -97.08178     0.00000    -0.48087    -0.00000
  n-local   330.21236   330.15129   330.61926    -0.35955     0.01938    -1.76968
  augment   -68.26208   -68.28689   -68.37382     0.00000     0.00329     0.00000
  Kinetic   134.07249   134.39648   134.65623     0.78050    -0.05595    -0.03208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10845     0.06948     0.04599     0.00000    -0.04438     0.00000
  in kB      -1.45014     0.92906     0.61501     0.00000    -0.59339     0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.82
      direct lattice vectors                 reciprocal lattice vectors
     4.417400882  0.000000000  0.000000000     0.226377462  0.000000000  0.000000000
     0.000000000  4.354703133 -0.433658852     0.000000000  0.227295085 -0.023514752
     0.000000000  0.637828116  6.165286985     0.000000000  0.015987662  0.160544452

  length of vectors
     4.417400882  4.376242610  6.198192342     0.226377462  0.228508204  0.161338546


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.327E-13 -.347E+00 -.388E+00   -.732E-15 0.212E+00 0.486E+00   0.000E+00 0.219E+00 -.101E+00   0.250E-14 0.783E-04 -.379E-04
   -.159E-13 0.999E+00 -.478E+00   -.125E-14 -.164E+01 0.599E+00   0.000E+00 0.644E+00 -.110E+00   -.268E-14 -.767E-04 -.205E-04
   -.346E-13 -.999E+00 0.478E+00   0.121E-14 0.164E+01 -.599E+00   0.000E+00 -.644E+00 0.110E+00   0.261E-14 0.767E-04 0.205E-04
   -.171E-13 0.347E+00 0.389E+00   -.159E-14 -.212E+00 -.486E+00   0.000E+00 -.219E+00 0.101E+00   -.260E-14 -.783E-04 0.379E-04
 -----------------------------------------------------------------------------------------------
   -.100E-12 0.156E-05 0.151E-04   -.236E-14 -.999E-15 0.111E-15   0.000E+00 0.555E-16 -.139E-16   -.182E-15 0.404E-12 0.135E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.31305      3.63708      4.30949         0.000000      0.084197     -0.003471
      1.10435      1.48204      4.51850         0.000000      0.005793      0.011402
      3.31305      3.51049      1.21313         0.000000     -0.005793     -0.011402
      1.10435      1.35546      1.42214         0.000000     -0.084197      0.003471
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37182417 eV

  energy  without entropy=      -16.37831356  energy(sigma->0) =      -16.37398730
 
 d Force = 0.4207563E-03[ 0.412E-03, 0.430E-03]  d Energy = 0.7903155E-03-0.370E-03
 d Force = 0.1766804E-02[ 0.154E-02, 0.199E-02]  d Ewald  =-0.9640346E-01 0.982E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000790  1 .order   -0.000793   -0.000934   -0.000652
  (g-gl).g =-0.403E-04      g.g   = 0.165E-02  gl.gl    = 0.925E-02
 g(Force)  = 0.759E-03   g(Stress)= 0.888E-03 ortho     =-0.920E-04
 gamma     =  -0.00435
 trial     =   0.56739
 opt step  =   1.87846  (harmonic =   1.87846) maximal distance =0.00793713
 next E    =   -16.372581   (d E  =  -0.00155)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.3150: real time    4.3682


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0091
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8986: real time    0.9037
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9137: real time    0.9251

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.1235973E-02  (-0.5733897E-02)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1837936 magnetization 

 Broyden mixing:
  rms(total) = 0.10742E-01    rms(broyden)= 0.10741E-01
  rms(prec ) = 0.21871E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95045050
  Ewald energy   TEWEN  =      -657.67157711
  -Hartree energ DENC   =       -20.76300773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49950638
  PAW double counting   =      1137.99757146     -922.37235351
  entropy T*S    EENTRO =         0.00552716
  eigenvalues    EBANDS =        38.07795297
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37306010 eV

  energy without entropy =      -16.37858726  energy(sigma->0) =      -16.37490248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9524: real time    0.9534
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9767

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2348083E-03  (-0.2357310E-03)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1841242 magnetization 

 Broyden mixing:
  rms(total) = 0.61618E-02    rms(broyden)= 0.61618E-02
  rms(prec ) = 0.12975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7905
  1.7905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95045050
  Ewald energy   TEWEN  =      -657.67157711
  -Hartree energ DENC   =       -20.77847316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50182415
  PAW double counting   =      1137.29657731     -921.67113907
  entropy T*S    EENTRO =         0.00553319
  eigenvalues    EBANDS =        38.09574466
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37282529 eV

  energy without entropy =      -16.37835847  energy(sigma->0) =      -16.37466968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9051: real time    0.9060
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9188: real time    0.9295

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.2233333E-03  (-0.5055937E-04)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1836336 magnetization 

 Broyden mixing:
  rms(total) = 0.84320E-03    rms(broyden)= 0.84317E-03
  rms(prec ) = 0.11930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  1.0728  2.1966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95045050
  Ewald energy   TEWEN  =      -657.67157711
  -Hartree energ DENC   =       -20.80108611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50560199
  PAW double counting   =      1135.95633264     -920.33060893
  entropy T*S    EENTRO =         0.00553781
  eigenvalues    EBANDS =        38.12206870
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37260195 eV

  energy without entropy =      -16.37813976  energy(sigma->0) =      -16.37444789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0122: real time    0.0126
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8938: real time    0.8954
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9181: real time    0.9201

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.2474943E-05  (-0.2447609E-05)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1835440 magnetization 

 Broyden mixing:
  rms(total) = 0.56369E-03    rms(broyden)= 0.56369E-03
  rms(prec ) = 0.78600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5402
  2.2502  1.0373  1.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95045050
  Ewald energy   TEWEN  =      -657.67157711
  -Hartree energ DENC   =       -20.80165693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50586707
  PAW double counting   =      1136.10287808     -920.47684301
  entropy T*S    EENTRO =         0.00553723
  eigenvalues    EBANDS =        38.12259134
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37260443 eV

  energy without entropy =      -16.37814166  energy(sigma->0) =      -16.37445017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0137
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6353: real time    0.6419
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6399: real time    0.6582

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.2354408E-06  (-0.5545217E-07)
 number of electron      20.0000010 magnetization 
 augmentation part       -3.1835440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95045050
  Ewald energy   TEWEN  =      -657.67157711
  -Hartree energ DENC   =       -20.80215429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50603639
  PAW double counting   =      1136.35655948     -920.73017228
  entropy T*S    EENTRO =         0.00553659
  eigenvalues    EBANDS =        38.12290628
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37260466 eV

  energy without entropy =      -16.37814125  energy(sigma->0) =      -16.37445019


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8712       2 -85.8668       3 -85.8668       4 -85.8712
 
 
 
 E-fermi :   7.0465     XC(G=0):  -9.6025     alpha+bet :-11.9387


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2721      2.00000
      2      -2.8854      2.00000
      3      -0.3020      2.00000
      4       1.5454      2.00000
      5       2.4546      2.00000
      6       3.5263      2.00000
      7       3.6535      2.00000
      8       5.4244      2.00000
      9       5.4530      2.00000
     10       5.5172      2.00000
     11       9.2946     -0.00000
     12      10.3005     -0.00000
     13      10.3461     -0.00000
     14      10.3666     -0.00000
     15      11.7879     -0.00000
     16      11.8637     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1596      2.00000
      2      -2.7715      2.00000
      3      -0.7127      2.00000
      4       1.6528      2.00000
      5       1.9469      2.00000
      6       3.7667      2.00000
      7       3.8206      2.00000
      8       5.2910      2.00000
      9       5.6073      2.00000
     10       5.8729      2.00000
     11       9.5722     -0.00000
     12       9.7195     -0.00000
     13       9.7684     -0.00000
     14      10.4098     -0.00000
     15      11.5399     -0.00000
     16      11.7011     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8245      2.00000
      2      -2.4313      2.00000
      3      -1.6161      2.00000
      4       0.9195      2.00000
      5       1.9712      2.00000
      6       4.1637      2.00000
      7       4.4621      2.00000
      8       4.7026      2.00000
      9       6.0518      2.00000
     10       6.7162      2.04140
     11       8.2395     -0.00000
     12       8.4979     -0.00000
     13      10.2362     -0.00000
     14      10.7292     -0.00000
     15      10.8008     -0.00000
     16      11.0300     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2743      2.00000
      2      -2.6142      2.00000
      3      -1.8703      2.00000
      4      -0.1506      2.00000
      5       2.4838      2.00000
      6       3.9344      2.00000
      7       4.8372      2.00000
      8       5.2506      2.00000
      9       6.7660      2.06336
     10       6.9185      1.87469
     11       7.2719     -0.06754
     12       7.6224     -0.00036
     13       8.9084     -0.00000
     14       9.6658     -0.00000
     15      11.2341     -0.00000
     16      12.0072     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5258      2.00000
      2      -3.5258      2.00000
      3      -1.1010      2.00000
      4      -1.1010      2.00000
      5       3.1584      2.00000
      6       3.1584      2.00000
      7       5.7606      2.00000
      8       5.7606      2.00000
      9       6.1866      2.00000
     10       6.1866      2.00000
     11       7.7265     -0.00002
     12       7.7265     -0.00002
     13       8.5992     -0.00000
     14       8.5992     -0.00000
     15      11.8570     -0.00000
     16      11.8570     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1586      2.00000
      2      -2.7705      2.00000
      3      -0.7029      2.00000
      4       1.6539      2.00000
      5       1.9611      2.00000
      6       3.6666      2.00000
      7       3.8933      2.00000
      8       5.2967      2.00000
      9       5.5698      2.00000
     10       5.8808      2.00000
     11       9.5936     -0.00000
     12       9.6554     -0.00000
     13       9.8098     -0.00000
     14      10.4102     -0.00000
     15      11.5643     -0.00000
     16      11.5881     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0474      2.00000
      2      -2.6574      2.00000
      3      -0.9725      2.00000
      4       1.6502      2.00000
      5       1.7601      2.00000
      6       3.1472      2.00000
      7       4.7644      2.00000
      8       5.0562      2.00000
      9       5.1223      2.00000
     10       6.8139      2.06965
     11       8.1325     -0.00000
     12      10.1690     -0.00000
     13      10.2627     -0.00000
     14      10.5148     -0.00000
     15      10.5790     -0.00000
     16      11.0429     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7164      2.00000
      2      -2.3203      2.00000
      3      -1.6840      2.00000
      4       0.8581      2.00000
      5       2.0699      2.00000
      6       3.0692      2.00000
      7       4.6290      2.00000
      8       5.0489      2.00000
      9       5.8114      2.00000
     10       6.6489      2.01660
     11       7.9530     -0.00000
     12       8.8070     -0.00000
     13      10.0982     -0.00000
     14      10.7464     -0.00000
     15      10.8203     -0.00000
     16      11.3343     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1755      2.00000
      2      -2.5807      2.00000
      3      -1.7668      2.00000
      4      -0.1065      2.00000
      5       2.5672      2.00000
      6       3.4833      2.00000
      7       3.9410      2.00000
      8       5.3365      2.00000
      9       5.5409      2.00000
     10       6.8379      2.05809
     11       7.4824     -0.00859
     12       9.0110     -0.00000
     13       9.0461     -0.00000
     14      10.9129     -0.00000
     15      11.1950     -0.00000
     16      11.2768     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4473      2.00000
      2      -3.4473      2.00000
      3      -1.0150      2.00000
      4      -1.0150      2.00000
      5       3.2141      2.00000
      6       3.2141      2.00000
      7       4.2655      2.00000
      8       4.2655      2.00000
      9       6.3775      2.00002
     10       6.3775      2.00002
     11       7.8912     -0.00000
     12       7.8912     -0.00000
     13      10.1154     -0.00000
     14      10.1154     -0.00000
     15      11.3987     -0.00000
     16      11.3987     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8206      2.00000
      2      -2.4274      2.00000
      3      -1.5967      2.00000
      4       0.9421      2.00000
      5       1.9751      2.00000
      6       4.0846      2.00000
      7       4.4754      2.00000
      8       4.7164      2.00000
      9       6.0022      2.00000
     10       6.6931      2.03142
     11       8.2229     -0.00000
     12       8.4560     -0.00000
     13      10.2222     -0.00000
     14      10.7293     -0.00000
     15      10.7518     -0.00000
     16      11.1058     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7135      2.00000
      2      -2.3175      2.00000
      3      -1.6704      2.00000
      4       0.8741      2.00000
      5       2.0727      2.00000
      6       3.0443      2.00000
      7       4.6386      2.00000
      8       5.0257      2.00000
      9       5.7852      2.00000
     10       6.6342      2.01303
     11       7.9273     -0.00000
     12       8.7942     -0.00000
     13      10.0580     -0.00000
     14      10.7109     -0.00000
     15      10.8202     -0.00000
     16      11.3906     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3972      2.00000
      2      -1.9919      2.00000
      3      -1.9643      2.00000
      4       0.5737      2.00000
      5       2.3570      2.00000
      6       2.3579      2.00000
      7       4.3229      2.00000
      8       4.3805      2.00000
      9       5.1101      2.00000
     10       7.2684     -0.06611
     11       7.2941     -0.07087
     12       9.4621     -0.00000
     13      10.0561     -0.00000
     14      11.0553     -0.00000
     15      11.1766     -0.00000
     16      12.2825     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8902      2.00000
      2      -2.5349      2.00000
      3      -1.4665      2.00000
      4      -0.0351      2.00000
      5       2.3286      2.00000
      6       2.8043      2.00000
      7       3.8353      2.00000
      8       3.9250      2.00000
      9       4.3485      2.00000
     10       5.9691      2.00000
     11       8.6504     -0.00000
     12       9.9267     -0.00000
     13      10.8427     -0.00000
     14      10.8515     -0.00000
     15      10.9702     -0.00000
     16      11.7633     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2365      2.00000
      2      -3.2365      2.00000
      3      -0.7814      2.00000
      4      -0.7814      2.00000
      5       2.8740      2.00000
      6       2.8740      2.00000
      7       3.3583      2.00000
      8       3.3583      2.00000
      9       4.9604      2.00000
     10       4.9604      2.00000
     11       9.8422     -0.00000
     12       9.8422     -0.00000
     13      10.2924     -0.00000
     14      10.2924     -0.00000
     15      12.0133     -0.00000
     16      12.0133     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2664      2.00000
      2      -2.5940      2.00000
      3      -1.8623      2.00000
      4      -0.1287      2.00000
      5       2.4916      2.00000
      6       3.9510      2.00000
      7       4.7712      2.00000
      8       5.2299      2.00000
      9       6.7104      2.03879
     10       6.8824      1.99040
     11       7.2278     -0.02492
     12       7.5801     -0.00106
     13       8.8714     -0.00000
     14       9.6124     -0.00000
     15      11.2267     -0.00000
     16      11.7348     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1687      2.00000
      2      -2.5631      2.00000
      3      -1.7599      2.00000
      4      -0.0873      2.00000
      5       2.5739      2.00000
      6       3.4486      2.00000
      7       3.9551      2.00000
      8       5.3123      2.00000
      9       5.5087      2.00000
     10       6.7846      2.06894
     11       7.4615     -0.01247
     12       8.9521     -0.00000
     13       8.9955     -0.00000
     14      10.8558     -0.00000
     15      11.1408     -0.00000
     16      11.2653     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8864      2.00000
      2      -2.5250      2.00000
      3      -1.4627      2.00000
      4      -0.0242      2.00000
      5       2.3124      2.00000
      6       2.8080      2.00000
      7       3.8245      2.00000
      8       3.9324      2.00000
      9       4.3314      2.00000
     10       5.9586      2.00000
     11       8.6128     -0.00000
     12       9.9079     -0.00000
     13      10.7968     -0.00000
     14      10.8092     -0.00000
     15      10.9524     -0.00000
     16      11.7740     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4595      2.00000
      2      -2.6322      2.00000
      3      -1.0083      2.00000
      4      -0.1196      2.00000
      5       1.7601      2.00000
      6       2.6507      2.00000
      7       3.1507      2.00000
      8       3.7495      2.00000
      9       3.8027      2.00000
     10       4.7423      2.00000
     11       9.4238     -0.00000
     12      10.0716     -0.00000
     13      10.2932     -0.00000
     14      11.9466     -0.00000
     15      11.9824     -0.00000
     16      12.4498     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9841      2.00000
      2      -2.9841      2.00000
      3      -0.4956      2.00000
      4      -0.4956      2.00000
      5       1.9058      2.00000
      6       1.9058      2.00000
      7       3.5189      2.00000
      8       3.5189      2.00000
      9       3.9374      2.00000
     10       3.9374      2.00000
     11       9.4979     -0.00000
     12       9.4979     -0.00000
     13      11.5641     -0.00000
     14      11.5641     -0.00000
     15      12.3117     -0.00000
     16      12.3117     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5577      2.00000
      2      -3.4647      2.00000
      3      -1.1365      2.00000
      4      -1.0351      2.00000
      5       3.1374      2.00000
      6       3.2058      2.00000
      7       5.6551      2.00000
      8       5.7719      2.00000
      9       6.1252      2.00000
     10       6.1620      2.00000
     11       7.6149     -0.00044
     12       7.7431     -0.00001
     13       8.5305     -0.00000
     14       8.5566     -0.00000
     15      11.7337     -0.00000
     16      11.8102     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4789      2.00000
      2      -3.3894      2.00000
      3      -1.0503      2.00000
      4      -0.9522      2.00000
      5       3.1934      2.00000
      6       3.2583      2.00000
      7       4.1919      2.00000
      8       4.2737      2.00000
      9       6.3021      2.00000
     10       6.3937      2.00004
     11       7.7958     -0.00000
     12       7.8606     -0.00000
     13      10.0286     -0.00000
     14      10.0837     -0.00000
     15      11.2949     -0.00000
     16      11.3604     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2661      2.00000
      2      -3.1891      2.00000
      3      -0.8149      2.00000
      4      -0.7290      2.00000
      5       2.8208      2.00000
      6       2.8914      2.00000
      7       3.3391      2.00000
      8       3.3925      2.00000
      9       4.9027      2.00000
     10       4.9819      2.00000
     11       9.7569     -0.00000
     12       9.8088     -0.00000
     13      10.2430     -0.00000
     14      10.2947     -0.00000
     15      11.9391     -0.00000
     16      11.9802     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0052      2.00000
      2      -2.9566      2.00000
      3      -0.5202      2.00000
      4      -0.4642      2.00000
      5       1.8778      2.00000
      6       1.9231      2.00000
      7       3.5057      2.00000
      8       3.5370      2.00000
      9       3.9054      2.00000
     10       3.9579      2.00000
     11       9.4768     -0.00000
     12       9.5072     -0.00000
     13      11.5182     -0.00000
     14      11.5455     -0.00000
     15      12.2980     -0.00000
     16      12.3327     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8615      2.00000
      2      -2.8615      2.00000
      3      -0.3544      2.00000
      4      -0.3544      2.00000
      5       1.5473      2.00000
      6       1.5473      2.00000
      7       3.5421      2.00000
      8       3.5421      2.00000
      9       3.5931      2.00000
     10       3.5931      2.00000
     11       9.2101     -0.00000
     12       9.2101     -0.00000
     13      12.3524     -0.00000
     14      12.3524     -0.00000
     15      12.3676     -0.00000
     16      12.3676     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1286      2.00000
      2      -3.2916      2.00000
      3      -0.1530      2.00000
      4       1.9062      2.00000
      5       2.2848      2.00000
      6       3.6600      2.00000
      7       3.7424      2.00000
      8       5.1647      2.00000
      9       5.2010      2.00000
     10       6.4516      2.00021
     11       8.7153     -0.00000
     12       9.4176     -0.00000
     13      10.4828     -0.00000
     14      10.5045     -0.00000
     15      11.2930     -0.00000
     16      11.9875     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0161      2.00000
      2      -3.1782      2.00000
      3      -0.5651      2.00000
      4       1.4364      2.00000
      5       2.3927      2.00000
      6       3.8745      2.00000
      7       3.9558      2.00000
      8       5.3500      2.00000
      9       5.4758      2.00000
     10       6.2860      2.00000
     11       8.8148     -0.00000
     12       9.7076     -0.00000
     13       9.8757     -0.00000
     14       9.8907     -0.00000
     15      11.2713     -0.00000
     16      11.5139     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6809      2.00000
      2      -2.8398      2.00000
      3      -1.4703      2.00000
      4       0.4577      2.00000
      5       2.7121      2.00000
      6       4.2787      2.00000
      7       4.5985      2.00000
      8       5.4259      2.00000
      9       5.7897      2.00000
     10       6.4832      2.00050
     11       8.3759     -0.00000
     12       8.5926     -0.00000
     13       9.1997     -0.00000
     14       9.9624     -0.00000
     15      10.4314     -0.00000
     16      11.1183     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1305      2.00000
      2      -2.4695      2.00000
      3      -2.2827      2.00000
      4      -0.5851      2.00000
      5       3.2269      2.00000
      6       4.6498      2.00000
      7       5.0045      2.00000
      8       5.3865      2.00000
      9       6.4973      2.00072
     10       7.0545      0.93307
     11       7.2708     -0.06712
     12       7.4027     -0.03036
     13       8.6176     -0.00000
     14       9.2723     -0.00000
     15       9.7092     -0.00000
     16      11.1558     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3817      2.00000
      2      -3.3817      2.00000
      3      -1.5210      2.00000
      4      -1.5210      2.00000
      5       3.9034      2.00000
      6       3.9034      2.00000
      7       5.8985      2.00000
      8       5.8985      2.00000
      9       6.3208      2.00000
     10       6.3208      2.00000
     11       7.4483     -0.01553
     12       7.4483     -0.01553
     13       8.2106     -0.00000
     14       8.2106     -0.00000
     15      10.3862     -0.00000
     16      10.3862     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0156      2.00000
      2      -3.1760      2.00000
      3      -0.5537      2.00000
      4       1.4441      2.00000
      5       2.3914      2.00000
      6       3.7999      2.00000
      7       4.0023      2.00000
      8       5.3097      2.00000
      9       5.4945      2.00000
     10       6.2942      2.00000
     11       8.8189     -0.00000
     12       9.7333     -0.00000
     13       9.8046     -0.00000
     14       9.9389     -0.00000
     15      11.2831     -0.00000
     16      11.4549     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9043      2.00000
      2      -3.0636      2.00000
      3      -0.8243      2.00000
      4       1.1529      2.00000
      5       2.4972      2.00000
      6       3.2656      2.00000
      7       4.7785      2.00000
      8       4.8933      2.00000
      9       5.8746      2.00000
     10       6.6527      2.01763
     11       8.2589     -0.00000
     12       8.9536     -0.00000
     13       9.9409     -0.00000
     14      10.2861     -0.00000
     15      10.7160     -0.00000
     16      11.4474     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5732      2.00000
      2      -2.7288      2.00000
      3      -1.5378      2.00000
      4       0.3936      2.00000
      5       2.8091      2.00000
      6       3.1948      2.00000
      7       4.7352      2.00000
      8       5.4412      2.00000
      9       5.9463      2.00000
     10       6.7880      2.06961
     11       7.6788     -0.00007
     12       8.4623     -0.00000
     13       9.2679     -0.00000
     14      10.2437     -0.00000
     15      11.1904     -0.00000
     16      11.4793     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0321      2.00000
      2      -2.4359      2.00000
      3      -2.1799      2.00000
      4      -0.5444      2.00000
      5       3.3085      2.00000
      6       3.6119      2.00000
      7       4.6758      2.00000
      8       5.2783      2.00000
      9       5.4784      2.00000
     10       6.9668      1.61887
     11       7.1518      0.23187
     12       8.7211     -0.00000
     13       9.1194     -0.00000
     14       9.8036     -0.00000
     15      10.8574     -0.00000
     16      11.0734     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3034      2.00000
      2      -3.3034      2.00000
      3      -1.4369      2.00000
      4      -1.4369      2.00000
      5       3.9468      2.00000
      6       3.9468      2.00000
      7       4.4188      2.00000
      8       4.4188      2.00000
      9       6.0647      2.00000
     10       6.0647      2.00000
     11       8.0172     -0.00000
     12       8.0172     -0.00000
     13       9.7670     -0.00000
     14       9.7670     -0.00000
     15      10.4382     -0.00000
     16      10.4382     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6780      2.00000
      2      -2.8336      2.00000
      3      -1.4488      2.00000
      4       0.4736      2.00000
      5       2.7115      2.00000
      6       4.2179      2.00000
      7       4.5894      2.00000
      8       5.4489      2.00000
      9       5.7395      2.00000
     10       6.4678      2.00033
     11       8.3623     -0.00000
     12       8.5592     -0.00000
     13       9.2063     -0.00000
     14       9.9296     -0.00000
     15      10.3883     -0.00000
     16      11.2068     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5708      2.00000
      2      -2.7247      2.00000
      3      -1.5226      2.00000
      4       0.4048      2.00000
      5       2.8097      2.00000
      6       3.1688      2.00000
      7       4.7233      2.00000
      8       5.4428      2.00000
      9       5.9275      2.00000
     10       6.7729      2.06575
     11       7.6508     -0.00017
     12       8.4508     -0.00000
     13       9.2707     -0.00000
     14      10.2111     -0.00000
     15      11.1697     -0.00000
     16      11.4962     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2543      2.00000
      2      -2.4026      2.00000
      3      -1.8175      2.00000
      4       0.1103      2.00000
      5       2.4786      2.00000
      6       3.0961      2.00000
      7       4.0359      2.00000
      8       5.1875      2.00000
      9       5.2521      2.00000
     10       6.9358      1.79627
     11       7.4203     -0.02386
     12       9.1673     -0.00000
     13       9.5571     -0.00000
     14      10.5685     -0.00000
     15      11.3145     -0.00000
     16      11.8308     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7469      2.00000
      2      -2.3896      2.00000
      3      -1.8841      2.00000
      4      -0.4822      2.00000
      5       2.4557      2.00000
      6       3.5334      2.00000
      7       3.9889      2.00000
      8       4.0286      2.00000
      9       4.7384      2.00000
     10       5.6502      2.00000
     11       8.7697     -0.00000
     12       9.9847     -0.00000
     13      10.3978     -0.00000
     14      10.5634     -0.00000
     15      11.0022     -0.00000
     16      11.3863     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0925      2.00000
      2      -3.0925      2.00000
      3      -1.2110      2.00000
      4      -1.2110      2.00000
      5       3.0035      2.00000
      6       3.0035      2.00000
      7       4.0929      2.00000
      8       4.0929      2.00000
      9       4.6859      2.00000
     10       4.6859      2.00000
     11       9.9264     -0.00000
     12       9.9264     -0.00000
     13      10.4988     -0.00000
     14      10.4988     -0.00000
     15      11.1074     -0.00000
     16      11.1074     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1240      2.00000
      2      -2.4473      2.00000
      3      -2.2713      2.00000
      4      -0.5689      2.00000
      5       3.2282      2.00000
      6       4.6949      2.00000
      7       4.9046      2.00000
      8       5.3790      2.00000
      9       6.4431      2.00017
     10       7.0208      1.21592
     11       7.2312     -0.03043
     12       7.3629     -0.04782
     13       8.5824     -0.00000
     14       9.1790     -0.00000
     15       9.7526     -0.00000
     16      11.1417     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0262      2.00000
      2      -2.4163      2.00000
      3      -2.1707      2.00000
      4      -0.5309      2.00000
      5       3.3107      2.00000
      6       3.5753      2.00000
      7       4.6976      2.00000
      8       5.2516      2.00000
      9       5.4537      2.00000
     10       6.9174      1.87892
     11       7.1318      0.34631
     12       8.6625     -0.00000
     13       9.0693     -0.00000
     14       9.8079     -0.00000
     15      10.7981     -0.00000
     16      11.0442     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7435      2.00000
      2      -2.3783      2.00000
      3      -1.8791      2.00000
      4      -0.4753      2.00000
      5       2.4374      2.00000
      6       3.5345      2.00000
      7       3.9779      2.00000
      8       4.0211      2.00000
      9       4.7470      2.00000
     10       5.6407      2.00000
     11       8.7338     -0.00000
     12       9.9863     -0.00000
     13      10.3248     -0.00000
     14      10.5785     -0.00000
     15      10.9561     -0.00000
     16      11.3812     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3160      2.00000
      2      -2.4862      2.00000
      3      -1.4352      2.00000
      4      -0.5719      2.00000
      5       1.8825      2.00000
      6       2.7800      2.00000
      7       3.4574      2.00000
      8       3.8828      2.00000
      9       4.4666      2.00000
     10       4.6055      2.00000
     11       9.9431     -0.00000
     12      10.2249     -0.00000
     13      10.3818     -0.00000
     14      10.9175     -0.00000
     15      11.2621     -0.00000
     16      12.0861     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8394      2.00000
      2      -2.8394      2.00000
      3      -0.9371      2.00000
      4      -0.9371      2.00000
      5       2.0330      2.00000
      6       2.0330      2.00000
      7       3.6169      2.00000
      8       3.6169      2.00000
      9       4.3266      2.00000
     10       4.3266      2.00000
     11      10.0038     -0.00000
     12      10.0038     -0.00000
     13      10.8970     -0.00000
     14      10.8970     -0.00000
     15      11.7372     -0.00000
     16      11.7372     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4137      2.00000
      2      -3.3205      2.00000
      3      -1.5554      2.00000
      4      -1.4566      2.00000
      5       3.8805      2.00000
      6       3.9536      2.00000
      7       5.7904      2.00000
      8       5.9077      2.00000
      9       6.2642      2.00000
     10       6.3008      2.00000
     11       7.3389     -0.05864
     12       7.4645     -0.01183
     13       8.1303     -0.00000
     14       8.1624     -0.00000
     15      10.3597     -0.00000
     16      10.4428     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3348      2.00000
      2      -3.2450      2.00000
      3      -1.4719      2.00000
      4      -1.3764      2.00000
      5       3.9253      2.00000
      6       3.9953      2.00000
      7       4.3417      2.00000
      8       4.4233      2.00000
      9       5.9964      2.00000
     10       6.0854      2.00000
     11       7.9274     -0.00000
     12       7.9918     -0.00000
     13       9.6526     -0.00000
     14       9.7137     -0.00000
     15      10.4200     -0.00000
     16      10.4984     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1216      2.00000
      2      -3.0444      2.00000
      3      -1.2445      2.00000
      4      -1.1615      2.00000
      5       2.9484      2.00000
      6       3.0191      2.00000
      7       4.0762      2.00000
      8       4.1281      2.00000
      9       4.6375      2.00000
     10       4.7081      2.00000
     11       9.8518     -0.00000
     12       9.8964     -0.00000
     13      10.4365     -0.00000
     14      10.4937     -0.00000
     15      11.0965     -0.00000
     16      11.1554     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8601      2.00000
      2      -2.8114      2.00000
      3      -0.9616      2.00000
      4      -0.9082      2.00000
      5       2.0037      2.00000
      6       2.0490      2.00000
      7       3.5929      2.00000
      8       3.6386      2.00000
      9       4.3145      2.00000
     10       4.3434      2.00000
     11       9.9737     -0.00000
     12      10.0074     -0.00000
     13      10.8817     -0.00000
     14      10.9140     -0.00000
     15      11.6991     -0.00000
     16      11.7207     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7160      2.00000
      2      -2.7160      2.00000
      3      -0.8032      2.00000
      4      -0.8032      2.00000
      5       1.6695      2.00000
      6       1.6695      2.00000
      7       3.2496      2.00000
      8       3.2496      2.00000
      9       4.3924      2.00000
     10       4.3924      2.00000
     11       9.7374     -0.00000
     12       9.7374     -0.00000
     13      10.9626     -0.00000
     14      10.9626     -0.00000
     15      12.4938     -0.00000
     16      12.4938     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1212      2.00000
      2      -2.4513      2.00000
      3      -2.2780      2.00000
      4      -0.5587      2.00000
      5       3.2413      2.00000
      6       4.6741      2.00000
      7       4.9076      2.00000
      8       5.3847      2.00000
      9       6.4375      2.00014
     10       7.0158      1.25681
     11       7.2229     -0.01623
     12       7.3577     -0.05021
     13       8.5921     -0.00000
     14       9.1925     -0.00000
     15       9.7273     -0.00000
     16      11.1773     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0235      2.00000
      2      -2.4201      2.00000
      3      -2.1773      2.00000
      4      -0.5213      2.00000
      5       3.3235      2.00000
      6       3.5770      2.00000
      7       4.6792      2.00000
      8       5.2487      2.00000
      9       5.4485      2.00000
     10       6.9219      1.86037
     11       7.1426      0.28176
     12       8.6529     -0.00000
     13       9.0649     -0.00000
     14       9.7836     -0.00000
     15      10.8086     -0.00000
     16      11.0734     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7410      2.00000
      2      -2.3811      2.00000
      3      -1.8852      2.00000
      4      -0.4681      2.00000
      5       2.4383      2.00000
      6       3.5476      2.00000
      7       3.9718      2.00000
      8       4.0159      2.00000
      9       4.7378      2.00000
     10       5.6503      2.00000
     11       8.7387     -0.00000
     12       9.9654     -0.00000
     13      10.3209     -0.00000
     14      10.5773     -0.00000
     15      10.9508     -0.00000
     16      11.4010     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3140      2.00000
      2      -2.4871      2.00000
      3      -1.4402      2.00000
      4      -0.5695      2.00000
      5       1.8817      2.00000
      6       2.7768      2.00000
      7       3.4592      2.00000
      8       3.8939      2.00000
      9       4.4715      2.00000
     10       4.6012      2.00000
     11       9.9397     -0.00000
     12      10.2052     -0.00000
     13      10.3862     -0.00000
     14      10.9059     -0.00000
     15      11.2705     -0.00000
     16      12.0873     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8384      2.00000
      2      -2.8384      2.00000
      3      -0.9395      2.00000
      4      -0.9395      2.00000
      5       2.0305      2.00000
      6       2.0305      2.00000
      7       3.6256      2.00000
      8       3.6256      2.00000
      9       4.3268      2.00000
     10       4.3268      2.00000
     11       9.9914     -0.00000
     12       9.9914     -0.00000
     13      10.8912     -0.00000
     14      10.8912     -0.00000
     15      11.7446     -0.00000
     16      11.7446     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6761      2.00000
      2      -2.8382      2.00000
      3      -1.4530      2.00000
      4       0.4844      2.00000
      5       2.7204      2.00000
      6       4.2199      2.00000
      7       4.5895      2.00000
      8       5.4309      2.00000
      9       5.7358      2.00000
     10       6.4649      2.00031
     11       8.3566     -0.00000
     12       8.5550     -0.00000
     13       9.1883     -0.00000
     14       9.9408     -0.00000
     15      10.4016     -0.00000
     16      11.2144     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5689      2.00000
      2      -2.7292      2.00000
      3      -1.5262      2.00000
      4       0.4140      2.00000
      5       2.8185      2.00000
      6       3.1692      2.00000
      7       4.7189      2.00000
      8       5.4285      2.00000
      9       5.9335      2.00000
     10       6.7670      2.06371
     11       7.6428     -0.00021
     12       8.4642     -0.00000
     13       9.2545     -0.00000
     14      10.2055     -0.00000
     15      11.1749     -0.00000
     16      11.5046     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2526      2.00000
      2      -2.4069      2.00000
      3      -1.8193      2.00000
      4       0.1150      2.00000
      5       2.4770      2.00000
      6       3.1046      2.00000
      7       4.0392      2.00000
      8       5.1784      2.00000
      9       5.2461      2.00000
     10       6.9487      1.72802
     11       7.4264     -0.02183
     12       9.1548     -0.00000
     13       9.5410     -0.00000
     14      10.5624     -0.00000
     15      11.3158     -0.00000
     16      11.8451     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7453      2.00000
      2      -2.3895      2.00000
      3      -1.8879      2.00000
      4      -0.4823      2.00000
      5       2.4523      2.00000
      6       3.5421      2.00000
      7       3.9818      2.00000
      8       4.0392      2.00000
      9       4.7342      2.00000
     10       5.6617      2.00000
     11       8.7768     -0.00000
     12       9.9696     -0.00000
     13      10.3858     -0.00000
     14      10.5435     -0.00000
     15      11.0105     -0.00000
     16      11.3895     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0914      2.00000
      2      -3.0914      2.00000
      3      -1.2136      2.00000
      4      -1.2136      2.00000
      5       2.9994      2.00000
      6       2.9994      2.00000
      7       4.0999      2.00000
      8       4.0999      2.00000
      9       4.6925      2.00000
     10       4.6925      2.00000
     11       9.9308     -0.00000
     12       9.9308     -0.00000
     13      10.4876     -0.00000
     14      10.4876     -0.00000
     15      11.0945     -0.00000
     16      11.0945     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0146      2.00000
      2      -3.1783      2.00000
      3      -0.5568      2.00000
      4       1.4527      2.00000
      5       2.3960      2.00000
      6       3.8009      2.00000
      7       4.0034      2.00000
      8       5.3079      2.00000
      9       5.4815      2.00000
     10       6.2923      2.00000
     11       8.8119     -0.00000
     12       9.7280     -0.00000
     13       9.8013     -0.00000
     14       9.9392     -0.00000
     15      11.2937     -0.00000
     16      11.4605     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9033      2.00000
      2      -3.0659      2.00000
      3      -0.8265      2.00000
      4       1.1586      2.00000
      5       2.5017      2.00000
      6       3.2641      2.00000
      7       4.7825      2.00000
      8       4.8956      2.00000
      9       5.8625      2.00000
     10       6.6488      2.01658
     11       8.2532     -0.00000
     12       8.9446     -0.00000
     13       9.9549     -0.00000
     14      10.2897     -0.00000
     15      10.7167     -0.00000
     16      11.4434     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5723      2.00000
      2      -2.7309      2.00000
      3      -1.5384      2.00000
      4       0.3951      2.00000
      5       2.8134      2.00000
      6       3.1910      2.00000
      7       4.7469      2.00000
      8       5.4314      2.00000
      9       5.9542      2.00000
     10       6.7811      2.06812
     11       7.6669     -0.00010
     12       8.4777     -0.00000
     13       9.2583     -0.00000
     14      10.2515     -0.00000
     15      11.1773     -0.00000
     16      11.4785     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0313      2.00000
      2      -2.4357      2.00000
      3      -2.1819      2.00000
      4      -0.5450      2.00000
      5       3.3125      2.00000
      6       3.6072      2.00000
      7       4.6794      2.00000
      8       5.2853      2.00000
      9       5.4714      2.00000
     10       6.9746      1.56773
     11       7.1665      0.16001
     12       8.7051     -0.00000
     13       9.1256     -0.00000
     14       9.7978     -0.00000
     15      10.8403     -0.00000
     16      11.0622     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3028      2.00000
      2      -3.3028      2.00000
      3      -1.4385      2.00000
      4      -1.4385      2.00000
      5       3.9514      2.00000
      6       3.9514      2.00000
      7       4.4108      2.00000
      8       4.4108      2.00000
      9       6.0777      2.00000
     10       6.0777      2.00000
     11       8.0252     -0.00000
     12       8.0252     -0.00000
     13       9.7486     -0.00000
     14       9.7486     -0.00000
     15      10.4323     -0.00000
     16      10.4323     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7071      2.00000
      2      -4.0475      2.00000
      3       0.2909      2.00000
      4       1.0112      2.00000
      5       4.0254      2.00000
      6       4.0415      2.00000
      7       4.0996      2.00000
      8       4.5998      2.00000
      9       4.6465      2.00000
     10       6.2706      2.00000
     11       8.3741     -0.00000
     12       9.8034     -0.00000
     13      10.4550     -0.00000
     14      10.6557     -0.00000
     15      10.8722     -0.00000
     16      10.8957     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5945      2.00000
      2      -3.9347      2.00000
      3      -0.1269      2.00000
      4       0.5779      2.00000
      5       4.1335      2.00000
      6       4.2383      2.00000
      7       4.3420      2.00000
      8       4.7927      2.00000
      9       4.9169      2.00000
     10       6.3774      2.00002
     11       8.1225     -0.00000
     12      10.0914     -0.00000
     13      10.2209     -0.00000
     14      10.2744     -0.00000
     15      10.4496     -0.00000
     16      10.6792     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2590      2.00000
      2      -3.5982      2.00000
      3      -1.0395      2.00000
      4      -0.3547      2.00000
      5       4.4526      2.00000
      6       4.6510      2.00000
      7       4.9764      2.00000
      8       5.2362      2.00000
      9       5.5661      2.00000
     10       6.6876      2.02926
     11       7.4936     -0.00696
     12       8.7667     -0.00000
     13       9.0839     -0.00000
     14       9.3588     -0.00000
     15       9.6783     -0.00000
     16       9.7240     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7079      2.00000
      2      -3.0453      2.00000
      3      -2.0431      2.00000
      4      -1.3703      2.00000
      5       4.9627      2.00000
      6       5.3191      2.00000
      7       5.7321      2.00000
      8       5.9592      2.00000
      9       6.1159      2.00000
     10       6.9326      1.81188
     11       7.1081      0.50576
     12       7.4466     -0.01597
     13       7.9647     -0.00000
     14       8.0493     -0.00000
     15       8.5420     -0.00000
     16       8.8415     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9577      2.00000
      2      -2.9577      2.00000
      3      -2.2916      2.00000
      4      -2.2916      2.00000
      5       5.5934      2.00000
      6       5.5934      2.00000
      7       6.3103      2.00000
      8       6.3103      2.00000
      9       6.6220      2.01054
     10       6.6220      2.01054
     11       6.9029      1.93224
     12       6.9029      1.93224
     13       7.5110     -0.00494
     14       7.5110     -0.00494
     15       8.0570     -0.00000
     16       8.0570     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5944      2.00000
      2      -3.9324      2.00000
      3      -0.1139      2.00000
      4       0.5843      2.00000
      5       4.1311      2.00000
      6       4.1816      2.00000
      7       4.3721      2.00000
      8       4.7432      2.00000
      9       4.9390      2.00000
     10       6.3823      2.00003
     11       8.1403     -0.00000
     12      10.1272     -0.00000
     13      10.1965     -0.00000
     14      10.3171     -0.00000
     15      10.3896     -0.00000
     16      10.6917     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4830      2.00000
      2      -3.8207      2.00000
      3      -0.3871      2.00000
      4       0.3074      2.00000
      5       3.6408      2.00000
      6       4.2005      2.00000
      7       4.2377      2.00000
      8       5.2678      2.00000
      9       5.8232      2.00000
     10       6.4840      2.00051
     11       7.9698     -0.00000
     12       8.6968     -0.00000
     13       9.2864     -0.00000
     14      10.1819     -0.00000
     15      10.6647     -0.00000
     16      11.1066     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1515      2.00000
      2      -3.4882      2.00000
      3      -1.1061      2.00000
      4      -0.4215      2.00000
      5       3.5778      2.00000
      6       4.1435      2.00000
      7       4.5468      2.00000
      8       6.3058      2.00000
      9       6.7070      2.03728
     10       6.7355      2.05027
     11       7.2762     -0.06891
     12       7.6025     -0.00061
     13       7.8279     -0.00000
     14       9.6263     -0.00000
     15      10.6361     -0.00000
     16      11.2425     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6095      2.00000
      2      -2.9442      2.00000
      3      -2.0089      2.00000
      4      -1.3337      2.00000
      5       4.0040      2.00000
      6       4.5727      2.00000
      7       5.0259      2.00000
      8       5.8737      2.00000
      9       6.4831      2.00050
     10       6.5052      2.00088
     11       7.3163     -0.06693
     12       7.3643     -0.04718
     13       8.1057     -0.00000
     14       8.8935     -0.00000
     15       9.5711     -0.00000
     16      10.1952     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8792      2.00000
      2      -2.8792      2.00000
      3      -2.2103      2.00000
      4      -2.2103      2.00000
      5       4.7819      2.00000
      6       4.7819      2.00000
      7       5.2899      2.00000
      8       5.2899      2.00000
      9       5.8589      2.00000
     10       5.8589      2.00000
     11       7.9061     -0.00000
     12       7.9061     -0.00000
     13       8.5689     -0.00000
     14       8.5689     -0.00000
     15       9.1062     -0.00000
     16       9.1062     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2569      2.00000
      2      -3.5919      2.00000
      3      -1.0159      2.00000
      4      -0.3402      2.00000
      5       4.4497      2.00000
      6       4.6006      2.00000
      7       4.9759      2.00000
      8       5.1677      2.00000
      9       5.5446      2.00000
     10       6.6988      2.03380
     11       7.5270     -0.00355
     12       8.7562     -0.00000
     13       9.0544     -0.00000
     14       9.3248     -0.00000
     15       9.6730     -0.00000
     16       9.6913     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1495      2.00000
      2      -3.4841      2.00000
      3      -1.0895      2.00000
      4      -0.4112      2.00000
      5       3.5504      2.00000
      6       4.1272      2.00000
      7       4.5463      2.00000
      8       6.2754      2.00000
      9       6.6904      2.03037
     10       6.7389      2.05184
     11       7.2633     -0.06358
     12       7.6144     -0.00045
     13       7.8136     -0.00000
     14       9.6348     -0.00000
     15      10.6083     -0.00000
     16      11.1908     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8324      2.00000
      2      -3.1656      2.00000
      3      -1.3853      2.00000
      4      -0.7035      2.00000
      5       2.8591      2.00000
      6       3.4326      2.00000
      7       4.8132      2.00000
      8       5.6486      2.00000
      9       6.2835      2.00000
     10       6.9293      1.82734
     11       7.1632      0.17545
     12       7.7488     -0.00001
     13       8.6007     -0.00000
     14       9.4264     -0.00000
     15      11.7072     -0.00000
     16      12.0383     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3237      2.00000
      2      -2.6541      2.00000
      3      -1.9607      2.00000
      4      -1.2813      2.00000
      5       2.8427      2.00000
      6       3.4190      2.00000
      7       4.3549      2.00000
      8       4.8733      2.00000
      9       5.4427      2.00000
     10       6.5135      2.00107
     11       7.6048     -0.00057
     12       8.6009     -0.00000
     13       9.4180     -0.00000
     14       9.8899     -0.00000
     15      11.3936     -0.00000
     16      11.9832     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6670      2.00000
      2      -2.6670      2.00000
      3      -1.9930      2.00000
      4      -1.9930      2.00000
      5       3.3984      2.00000
      6       3.3984      2.00000
      7       3.9763      2.00000
      8       3.9763      2.00000
      9       5.9357      2.00000
     10       5.9357      2.00000
     11       8.1662     -0.00000
     12       8.1662     -0.00000
     13      10.4206     -0.00000
     14      10.4206     -0.00000
     15      11.0232     -0.00000
     16      11.0232     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7026      2.00000
      2      -3.0337      2.00000
      3      -2.0187      2.00000
      4      -1.3551      2.00000
      5       4.9608      2.00000
      6       5.2891      2.00000
      7       5.7104      2.00000
      8       5.8633      2.00000
      9       6.0931      2.00000
     10       6.9470      1.73775
     11       7.1271      0.37607
     12       7.4133     -0.02633
     13       7.9339     -0.00000
     14       7.9814     -0.00000
     15       8.5011     -0.00000
     16       8.8524     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6045      2.00000
      2      -2.9349      2.00000
      3      -1.9873      2.00000
      4      -1.3210      2.00000
      5       3.9641      2.00000
      6       4.5511      2.00000
      7       5.0258      2.00000
      8       5.8488      2.00000
      9       6.4843      2.00052
     10       6.4968      2.00071
     11       7.2745     -0.06842
     12       7.3725     -0.04341
     13       8.0469     -0.00000
     14       8.9056     -0.00000
     15       9.5291     -0.00000
     16      10.1252     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3208      2.00000
      2      -2.6490      2.00000
      3      -1.9480      2.00000
      4      -1.2749      2.00000
      5       2.8222      2.00000
      6       3.4090      2.00000
      7       4.3437      2.00000
      8       4.8658      2.00000
      9       5.4407      2.00000
     10       6.5277      2.00151
     11       7.6115     -0.00048
     12       8.5866     -0.00000
     13       9.3886     -0.00000
     14       9.8595     -0.00000
     15      11.3526     -0.00000
     16      11.9270     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8911      2.00000
      2      -2.2156      2.00000
      3      -2.0558      2.00000
      4      -1.3761      2.00000
      5       2.2651      2.00000
      6       2.8454      2.00000
      7       3.1751      2.00000
      8       3.7568      2.00000
      9       5.7244      2.00000
     10       6.4085      2.00006
     11       7.9746     -0.00000
     12       8.6328     -0.00000
     13      10.9041     -0.00000
     14      11.5114     -0.00000
     15      11.5264     -0.00000
     16      12.2379     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4115      2.00000
      2      -2.4115      2.00000
      3      -1.7319      2.00000
      4      -1.7319      2.00000
      5       2.4210      2.00000
      6       2.4210      2.00000
      7       3.0021      2.00000
      8       3.0021      2.00000
      9       6.1116      2.00000
     10       6.1116      2.00000
     11       8.3629     -0.00000
     12       8.3629     -0.00000
     13      11.6197     -0.00000
     14      11.6197     -0.00000
     15      12.1224     -0.00000
     16      12.1224     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9901      2.00000
      2      -2.8961      2.00000
      3      -2.3247      2.00000
      4      -2.2289      2.00000
      5       5.5786      2.00000
      6       5.6531      2.00000
      7       6.1780      2.00000
      8       6.2966      2.00000
      9       6.6288      2.01188
     10       6.6587      2.01935
     11       6.7502      2.05693
     12       6.8717      2.01329
     13       7.4103     -0.02744
     14       7.4438     -0.01671
     15       8.0599     -0.00000
     16       8.1345     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9107      2.00000
      2      -2.8201      2.00000
      3      -2.2439      2.00000
      4      -2.1516      2.00000
      5       4.7064      2.00000
      6       4.7882      2.00000
      7       5.2445      2.00000
      8       5.2990      2.00000
      9       5.8406      2.00000
     10       5.8843      2.00000
     11       7.8690     -0.00000
     12       7.9138     -0.00000
     13       8.5134     -0.00000
     14       8.5472     -0.00000
     15       9.0172     -0.00000
     16       9.0794     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6960      2.00000
      2      -2.6180      2.00000
      3      -2.0252      2.00000
      4      -1.9454      2.00000
      5       3.3406      2.00000
      6       3.4118      2.00000
      7       3.9296      2.00000
      8       4.0005      2.00000
      9       5.9159      2.00000
     10       5.9747      2.00000
     11       8.1357     -0.00000
     12       8.1980     -0.00000
     13      10.3464     -0.00000
     14      10.3959     -0.00000
     15      10.9336     -0.00000
     16      10.9859     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4321      2.00000
      2      -2.3828      2.00000
      3      -1.7552      2.00000
      4      -1.7045      2.00000
      5       2.3900      2.00000
      6       2.4358      2.00000
      7       2.9769      2.00000
      8       3.0236      2.00000
      9       6.0984      2.00000
     10       6.1345      2.00000
     11       8.3421     -0.00000
     12       8.3807     -0.00000
     13      11.5886     -0.00000
     14      11.6240     -0.00000
     15      12.0845     -0.00000
     16      12.1101     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2864      2.00000
      2      -2.2864      2.00000
      3      -1.6053      2.00000
      4      -1.6053      2.00000
      5       2.0523      2.00000
      6       2.0523      2.00000
      7       2.6358      2.00000
      8       2.6358      2.00000
      9       6.1971      2.00000
     10       6.1971      2.00000
     11       8.4476     -0.00000
     12       8.4476     -0.00000
     13      11.3210     -0.00000
     14      11.3210     -0.00000
     15      12.8915      0.00000
     16      12.8915      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6973      2.00000
      2      -3.0409      2.00000
      3      -2.0267      2.00000
      4      -1.3443      2.00000
      5       4.9803      2.00000
      6       5.2948      2.00000
      7       5.7081      2.00000
      8       5.8562      2.00000
      9       6.0877      2.00000
     10       6.9242      1.85030
     11       7.1074      0.51018
     12       7.4040     -0.02985
     13       7.9207     -0.00000
     14       7.9931     -0.00000
     15       8.5141     -0.00000
     16       8.8867     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5993      2.00000
      2      -2.9420      2.00000
      3      -1.9946      2.00000
      4      -1.3110      2.00000
      5       3.9680      2.00000
      6       4.5452      2.00000
      7       5.0452      2.00000
      8       5.8370      2.00000
      9       6.4700      2.00035
     10       6.5014      2.00080
     11       7.2856     -0.07064
     12       7.3505     -0.05351
     13       8.0309     -0.00000
     14       8.9378     -0.00000
     15       9.5187     -0.00000
     16      10.1381     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3159      2.00000
      2      -2.6555      2.00000
      3      -1.9535      2.00000
      4      -1.2674      2.00000
      5       2.8241      2.00000
      6       3.4061      2.00000
      7       4.3371      2.00000
      8       4.8757      2.00000
      9       5.4573      2.00000
     10       6.5102      2.00099
     11       7.5906     -0.00082
     12       8.6035     -0.00000
     13       9.4014     -0.00000
     14       9.8489     -0.00000
     15      11.3447     -0.00000
     16      11.9313     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8873      2.00000
      2      -2.2209      2.00000
      3      -2.0577      2.00000
      4      -1.3736      2.00000
      5       2.2634      2.00000
      6       2.8476      2.00000
      7       3.1680      2.00000
      8       3.7668      2.00000
      9       5.7368      2.00000
     10       6.4020      2.00005
     11       7.9585     -0.00000
     12       8.6397     -0.00000
     13      10.9170     -0.00000
     14      11.4962     -0.00000
     15      11.5196     -0.00000
     16      12.2122     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4098      2.00000
      2      -2.4098      2.00000
      3      -1.7343      2.00000
      4      -1.7343      2.00000
      5       2.4158      2.00000
      6       2.4158      2.00000
      7       3.0094      2.00000
      8       3.0094      2.00000
      9       6.1164      2.00000
     10       6.1164      2.00000
     11       8.3558     -0.00000
     12       8.3558     -0.00000
     13      11.6027     -0.00000
     14      11.6027     -0.00000
     15      12.1342     -0.00000
     16      12.1342     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2533      2.00000
      2      -3.5968      2.00000
      3      -1.0239      2.00000
      4      -0.3291      2.00000
      5       4.4632      2.00000
      6       4.6044      2.00000
      7       4.9794      2.00000
      8       5.1630      2.00000
      9       5.5372      2.00000
     10       6.6835      2.02770
     11       7.5029     -0.00580
     12       8.7456     -0.00000
     13       9.0416     -0.00000
     14       9.3383     -0.00000
     15       9.6893     -0.00000
     16       9.7232     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1460      2.00000
      2      -3.4890      2.00000
      3      -1.0964      2.00000
      4      -0.4017      2.00000
      5       3.5513      2.00000
      6       4.1255      2.00000
      7       4.5594      2.00000
      8       6.2785      2.00000
      9       6.6826      2.02737
     10       6.7252      2.04551
     11       7.2508     -0.05439
     12       7.5950     -0.00073
     13       7.8271     -0.00000
     14       9.6627     -0.00000
     15      10.5994     -0.00000
     16      11.2018     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8290      2.00000
      2      -3.1701      2.00000
      3      -1.3888      2.00000
      4      -0.6987      2.00000
      5       2.8560      2.00000
      6       3.4365      2.00000
      7       4.8263      2.00000
      8       5.6351      2.00000
      9       6.3002      2.00000
     10       6.9164      1.88314
     11       7.1475      0.25475
     12       7.7626     -0.00001
     13       8.5820     -0.00000
     14       9.4433     -0.00000
     15      11.7098     -0.00000
     16      12.0260     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3207      2.00000
      2      -2.6581      2.00000
      3      -1.9607      2.00000
      4      -1.2813      2.00000
      5       2.8359      2.00000
      6       3.4283      2.00000
      7       4.3466      2.00000
      8       4.8839      2.00000
      9       5.4543      2.00000
     10       6.5118      2.00103
     11       7.5917     -0.00080
     12       8.6037     -0.00000
     13       9.4292     -0.00000
     14       9.8725     -0.00000
     15      11.4078     -0.00000
     16      11.9704     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6650      2.00000
      2      -2.6650      2.00000
      3      -1.9958      2.00000
      4      -1.9958      2.00000
      5       3.3895      2.00000
      6       3.3895      2.00000
      7       3.9886      2.00000
      8       3.9886      2.00000
      9       5.9415      2.00000
     10       5.9415      2.00000
     11       8.1577     -0.00000
     12       8.1577     -0.00000
     13      10.4369     -0.00000
     14      10.4369     -0.00000
     15      11.0025     -0.00000
     16      11.0025     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5926      2.00000
      2      -3.9349      2.00000
      3      -0.1198      2.00000
      4       0.5927      2.00000
      5       4.1380      2.00000
      6       4.1835      2.00000
      7       4.3750      2.00000
      8       4.7409      2.00000
      9       4.9334      2.00000
     10       6.3744      2.00002
     11       8.1249     -0.00000
     12      10.1172     -0.00000
     13      10.1938     -0.00000
     14      10.3177     -0.00000
     15      10.4096     -0.00000
     16      10.7046     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4812      2.00000
      2      -3.8232      2.00000
      3      -0.3912      2.00000
      4       0.3132      2.00000
      5       3.6377      2.00000
      6       4.2046      2.00000
      7       4.2444      2.00000
      8       5.2746      2.00000
      9       5.8131      2.00000
     10       6.4764      2.00042
     11       7.9579     -0.00000
     12       8.6834     -0.00000
     13       9.3033     -0.00000
     14      10.1973     -0.00000
     15      10.6723     -0.00000
     16      11.1078     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1497      2.00000
      2      -3.4906      2.00000
      3      -1.1074      2.00000
      4      -0.4198      2.00000
      5       3.5701      2.00000
      6       4.1539      2.00000
      7       4.5534      2.00000
      8       6.3139      2.00000
      9       6.6978      2.03335
     10       6.7285      2.04706
     11       7.2630     -0.06339
     12       7.5948     -0.00074
     13       7.8434     -0.00000
     14       9.6323     -0.00000
     15      10.6496     -0.00000
     16      11.2252     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6079      2.00000
      2      -2.9464      2.00000
      3      -2.0085      2.00000
      4      -1.3343      2.00000
      5       3.9939      2.00000
      6       4.5865      2.00000
      7       5.0328      2.00000
      8       5.8585      2.00000
      9       6.4795      2.00046
     10       6.5260      2.00145
     11       7.3321     -0.06144
     12       7.3562     -0.05092
     13       8.0852     -0.00000
     14       8.8943     -0.00000
     15       9.5873     -0.00000
     16      10.1744     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8780      2.00000
      2      -2.8780      2.00000
      3      -2.2119      2.00000
      4      -2.2119      2.00000
      5       4.7722      2.00000
      6       4.7722      2.00000
      7       5.3006      2.00000
      8       5.3006      2.00000
      9       5.8656      2.00000
     10       5.8656      2.00000
     11       7.9038     -0.00000
     12       7.9038     -0.00000
     13       8.5812     -0.00000
     14       8.5812     -0.00000
     15       9.0863     -0.00000
     16       9.0863     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.637 -67.079   0.001  -0.001  -0.000   0.001  -0.001  -0.000
-67.079 115.940  -0.001   0.001   0.000  -0.002   0.002   0.000
  0.001  -0.001   9.162  -0.000  -0.000  14.591  -0.000  -0.000
 -0.001   0.001  -0.000   9.162  -0.000  -0.000  14.590  -0.000
 -0.000   0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590
  0.001  -0.002  14.591  -0.000  -0.000  23.244  -0.000  -0.000
 -0.001   0.002  -0.000  14.590  -0.000  -0.000  23.243  -0.000
 -0.000   0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.244
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.006  -0.009   0.002   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.006   0.006   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.009   0.001   2.591  -0.003  -0.000  -0.654   0.002   0.000  -0.000   0.002   0.008   0.000  -0.001
  0.002  -0.001  -0.003   2.587   0.000   0.002  -0.647   0.000   0.000   0.012  -0.005   0.000  -0.001
  0.000   0.000  -0.000   0.000   2.598   0.000   0.000  -0.657  -0.005   0.000  -0.000  -0.000   0.000
  0.003  -0.000  -0.654   0.002   0.000   0.195  -0.001   0.000   0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000   0.002  -0.647   0.000  -0.001   0.192   0.000   0.000  -0.003   0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.657   0.000   0.000   0.196   0.001   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.005   0.000   0.000   0.001   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.002   0.012  -0.000  -0.000  -0.003   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.001  -0.000   0.008  -0.005   0.000  -0.002   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95045    -7.95045    -7.95045
  Ewald    -218.27160  -219.04565  -220.35530    -0.00000     0.00129     0.00000
  Hartree     7.04743     6.89967     6.85515    -0.00000     0.02074    -0.00000
  E(xc)     -80.02820   -80.02838   -80.04456     0.00000     0.00129     0.00000
  Local     -96.86116   -95.94602   -95.42638     0.00000    -0.07392    -0.00000
  n-local   330.25580   330.19806   330.40446    -0.36585     0.00076    -1.74999
  augment   -68.28099   -68.28784   -68.37002     0.00000    -0.00190     0.00000
  Kinetic   134.13585   134.26645   134.61726     0.76875    -0.00857    -0.04430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04668     0.10583    -0.26983     0.00000    -0.06030     0.00000
  in kB       0.62351     1.41364    -3.60432     0.00000    -0.80548     0.00000
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.94
      direct lattice vectors                 reciprocal lattice vectors
     4.404923022  0.000000000  0.000000000     0.227018723  0.000000000  0.000000000
     0.000000000  4.358631259 -0.437569488     0.000000000  0.227089825 -0.023308729
     0.000000000  0.634678124  6.183475131     0.000000000  0.016069860  0.160071932

  length of vectors
     4.404923022  4.380540322  6.215961793     0.227018723  0.228282907  0.160876548


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.287E-13 -.195E+00 -.313E+00   0.475E-14 0.157E-01 0.397E+00   0.000E+00 0.255E+00 -.882E-01   -.461E-15 0.388E-04 -.460E-05
   -.193E-13 0.827E+00 -.371E+00   -.378E-14 -.139E+01 0.467E+00   0.000E+00 0.579E+00 -.886E-01   -.765E-15 -.332E-04 0.879E-05
   -.319E-13 -.827E+00 0.371E+00   0.261E-14 0.139E+01 -.467E+00   0.000E+00 -.579E+00 0.886E-01   -.343E-15 0.332E-04 -.879E-05
   -.205E-13 0.195E+00 0.313E+00   -.397E-14 -.157E-01 -.397E+00   0.000E+00 -.255E+00 0.882E-01   -.664E-15 -.388E-04 0.460E-05
 -----------------------------------------------------------------------------------------------
   -.100E-12 0.156E-05 0.153E-04   -.396E-15 -.413E-15 0.000E+00   0.000E+00 0.555E-16 0.278E-16   -.223E-14 -.760E-11 -.536E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30369      3.64311      4.32015         0.000000      0.075846     -0.004593
      1.10123      1.48047      4.53202         0.000000      0.018123      0.007429
      3.30369      3.51284      1.21388         0.000000     -0.018123     -0.007429
      1.10123      1.35020      1.42575         0.000000     -0.075846      0.004593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37260466 eV

  energy  without entropy=      -16.37814125  energy(sigma->0) =      -16.37445019
 
 d Force = 0.9007248E-03[ 0.850E-03, 0.952E-03]  d Energy = 0.7804938E-03 0.120E-03
 d Force = 0.2358218E-02[ 0.115E-02, 0.357E-02]  d Ewald  =-0.2249464E+00 0.227E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.5530: real time    4.6161


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0082
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8852: real time    0.8874
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8998: real time    0.9073

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.6298358E-03  (-0.7281686E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1833944 magnetization 

 Broyden mixing:
  rms(total) = 0.24068E-02    rms(broyden)= 0.24066E-02
  rms(prec ) = 0.42252E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95234502
  Ewald energy   TEWEN  =      -657.72297551
  -Hartree energ DENC   =       -20.80444906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50517721
  PAW double counting   =      1136.49739586     -920.87084101
  entropy T*S    EENTRO =         0.00588212
  eigenvalues    EBANDS =        38.17649203
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37323426 eV

  energy without entropy =      -16.37911638  energy(sigma->0) =      -16.37519497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9439: real time    0.9452
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9680

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.2065544E-04  (-0.2982469E-04)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1832449 magnetization 

 Broyden mixing:
  rms(total) = 0.13987E-02    rms(broyden)= 0.13987E-02
  rms(prec ) = 0.25758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  1.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95234502
  Ewald energy   TEWEN  =      -657.72297551
  -Hartree energ DENC   =       -20.80099238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50465882
  PAW double counting   =      1136.63681490     -921.01035136
  entropy T*S    EENTRO =         0.00588246
  eigenvalues    EBANDS =        38.17258726
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37325492 eV

  energy without entropy =      -16.37913738  energy(sigma->0) =      -16.37521574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7431: real time    0.7445
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7570: real time    0.7684

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.3486904E-05  (-0.8950688E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1833306 magnetization 

 Broyden mixing:
  rms(total) = 0.44723E-03    rms(broyden)= 0.44723E-03
  rms(prec ) = 0.78247E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7213
  1.0285  2.4141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95234502
  Ewald energy   TEWEN  =      -657.72297551
  -Hartree energ DENC   =       -20.79697606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50391098
  PAW double counting   =      1136.92791410     -921.30148595
  entropy T*S    EENTRO =         0.00588174
  eigenvalues    EBANDS =        38.16786270
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37325143 eV

  energy without entropy =      -16.37913317  energy(sigma->0) =      -16.37521201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6116: real time    0.6127
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6253: real time    0.6356

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2528421E-06  (-0.2120974E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1833962 magnetization 

 Broyden mixing:
  rms(total) = 0.14760E-03    rms(broyden)= 0.14760E-03
  rms(prec ) = 0.20490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7991
  0.9927  2.2023  2.2023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95234502
  Ewald energy   TEWEN  =      -657.72297551
  -Hartree energ DENC   =       -20.79549468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50357970
  PAW double counting   =      1137.01359958     -921.38725551
  entropy T*S    EENTRO =         0.00588151
  eigenvalues    EBANDS =        38.16613409
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37325169 eV

  energy without entropy =      -16.37913320  energy(sigma->0) =      -16.37521219


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6003: real time    0.6013
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6050: real time    0.6149

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2455738E-07  (-0.3266825E-07)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1833962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95234502
  Ewald energy   TEWEN  =      -657.72297551
  -Hartree energ DENC   =       -20.79571032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50357085
  PAW double counting   =      1136.92437271     -921.29813933
  entropy T*S    EENTRO =         0.00588169
  eigenvalues    EBANDS =        38.16645137
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37325171 eV

  energy without entropy =      -16.37913340  energy(sigma->0) =      -16.37521227


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8679       2 -85.8643       3 -85.8643       4 -85.8679
 
 
 
 E-fermi :   7.0488     XC(G=0):  -9.6034     alpha+bet :-11.9416


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2709      2.00000
      2      -2.8786      2.00000
      3      -0.3045      2.00000
      4       1.5456      2.00000
      5       2.4602      2.00000
      6       3.5357      2.00000
      7       3.6444      2.00000
      8       5.4380      2.00000
      9       5.4519      2.00000
     10       5.5121      2.00000
     11       9.2961     -0.00000
     12      10.3148     -0.00000
     13      10.3457     -0.00000
     14      10.3608     -0.00000
     15      11.7867     -0.00000
     16      11.8736     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1583      2.00000
      2      -2.7645      2.00000
      3      -0.7134      2.00000
      4       1.6531      2.00000
      5       1.9542      2.00000
      6       3.7584      2.00000
      7       3.8260      2.00000
      8       5.2882      2.00000
      9       5.6049      2.00000
     10       5.8823      2.00000
     11       9.5761     -0.00000
     12       9.7132     -0.00000
     13       9.7670     -0.00000
     14      10.4241     -0.00000
     15      11.5467     -0.00000
     16      11.7064     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8229      2.00000
      2      -2.4240      2.00000
      3      -1.6146      2.00000
      4       0.9281      2.00000
      5       1.9716      2.00000
      6       4.1561      2.00000
      7       4.4612      2.00000
      8       4.7015      2.00000
      9       6.0496      2.00000
     10       6.7199      2.04201
     11       8.2369     -0.00000
     12       8.4906     -0.00000
     13      10.2383     -0.00000
     14      10.7439     -0.00000
     15      10.7985     -0.00000
     16      11.0390     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2724      2.00000
      2      -2.6119      2.00000
      3      -1.8625      2.00000
      4      -0.1419      2.00000
      5       2.4844      2.00000
      6       3.9345      2.00000
      7       4.8306      2.00000
      8       5.2456      2.00000
      9       6.7644      2.06187
     10       6.9136      1.90269
     11       7.2641     -0.06267
     12       7.6222     -0.00039
     13       8.9078     -0.00000
     14       9.6625     -0.00000
     15      11.2496     -0.00000
     16      12.0026     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5236      2.00000
      2      -3.5236      2.00000
      3      -1.0927      2.00000
      4      -1.0927      2.00000
      5       3.1590      2.00000
      6       3.1590      2.00000
      7       5.7562      2.00000
      8       5.7562      2.00000
      9       6.1780      2.00000
     10       6.1780      2.00000
     11       7.7260     -0.00002
     12       7.7260     -0.00002
     13       8.5957     -0.00000
     14       8.5957     -0.00000
     15      11.8736     -0.00000
     16      11.8736     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1576      2.00000
      2      -2.7638      2.00000
      3      -0.7062      2.00000
      4       1.6539      2.00000
      5       1.9650      2.00000
      6       3.6758      2.00000
      7       3.8880      2.00000
      8       5.2924      2.00000
      9       5.5831      2.00000
     10       5.8821      2.00000
     11       9.5908     -0.00000
     12       9.6652     -0.00000
     13       9.8001     -0.00000
     14      10.4243     -0.00000
     15      11.5668     -0.00000
     16      11.5907     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0462      2.00000
      2      -2.6506      2.00000
      3      -0.9742      2.00000
      4       1.6560      2.00000
      5       1.7601      2.00000
      6       3.1479      2.00000
      7       4.7641      2.00000
      8       5.0625      2.00000
      9       5.1184      2.00000
     10       6.8191      2.06895
     11       8.1317     -0.00000
     12      10.1704     -0.00000
     13      10.2667     -0.00000
     14      10.5291     -0.00000
     15      10.5750     -0.00000
     16      11.0468     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7150      2.00000
      2      -2.3132      2.00000
      3      -1.6833      2.00000
      4       0.8660      2.00000
      5       2.0701      2.00000
      6       3.0668      2.00000
      7       4.6275      2.00000
      8       5.0510      2.00000
      9       5.8079      2.00000
     10       6.6462      2.01531
     11       7.9553     -0.00000
     12       8.8090     -0.00000
     13      10.0914     -0.00000
     14      10.7482     -0.00000
     15      10.8348     -0.00000
     16      11.3407     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1738      2.00000
      2      -2.5788      2.00000
      3      -1.7593      2.00000
      4      -0.0981      2.00000
      5       2.5676      2.00000
      6       3.4796      2.00000
      7       3.9408      2.00000
      8       5.3334      2.00000
      9       5.5418      2.00000
     10       6.8302      2.06457
     11       7.4843     -0.00865
     12       9.0022     -0.00000
     13       9.0435     -0.00000
     14      10.9132     -0.00000
     15      11.1915     -0.00000
     16      11.2924     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4453      2.00000
      2      -3.4453      2.00000
      3      -1.0069      2.00000
      4      -1.0069      2.00000
      5       3.2145      2.00000
      6       3.2145      2.00000
      7       4.2617      2.00000
      8       4.2617      2.00000
      9       6.3784      2.00002
     10       6.3784      2.00002
     11       7.8821     -0.00000
     12       7.8821     -0.00000
     13      10.1114     -0.00000
     14      10.1114     -0.00000
     15      11.4038     -0.00000
     16      11.4038     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8201      2.00000
      2      -2.4211      2.00000
      3      -1.6003      2.00000
      4       0.9449      2.00000
      5       1.9745      2.00000
      6       4.0932      2.00000
      7       4.4762      2.00000
      8       4.7118      2.00000
      9       6.0150      2.00000
     10       6.6998      2.03325
     11       8.2235     -0.00000
     12       8.4614     -0.00000
     13      10.2272     -0.00000
     14      10.7434     -0.00000
     15      10.7626     -0.00000
     16      11.0963     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7129      2.00000
      2      -2.3111      2.00000
      3      -1.6733      2.00000
      4       0.8778      2.00000
      5       2.0722      2.00000
      6       3.0482      2.00000
      7       4.6346      2.00000
      8       5.0348      2.00000
      9       5.7884      2.00000
     10       6.6353      2.01278
     11       7.9356     -0.00000
     12       8.7999     -0.00000
     13      10.0614     -0.00000
     14      10.7180     -0.00000
     15      10.8342     -0.00000
     16      11.3833     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3964      2.00000
      2      -1.9853      2.00000
      3      -1.9653      2.00000
      4       0.5797      2.00000
      5       2.3575      2.00000
      6       2.3579      2.00000
      7       4.3295      2.00000
      8       4.3773      2.00000
      9       5.1103      2.00000
     10       7.2734     -0.06724
     11       7.2928     -0.07091
     12       9.4664     -0.00000
     13      10.0606     -0.00000
     14      11.0706     -0.00000
     15      11.1743     -0.00000
     16      12.2817     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8891      2.00000
      2      -2.5343      2.00000
      3      -1.4594      2.00000
      4      -0.0277      2.00000
      5       2.3275      2.00000
      6       2.8040      2.00000
      7       3.8343      2.00000
      8       3.9238      2.00000
      9       4.3521      2.00000
     10       5.9728      2.00000
     11       8.6441     -0.00000
     12       9.9295     -0.00000
     13      10.8415     -0.00000
     14      10.8432     -0.00000
     15      10.9780     -0.00000
     16      11.7690     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2353      2.00000
      2      -3.2353      2.00000
      3      -0.7739      2.00000
      4      -0.7739      2.00000
      5       2.8725      2.00000
      6       2.8725      2.00000
      7       3.3578      2.00000
      8       3.3578      2.00000
      9       4.9635      2.00000
     10       4.9635      2.00000
     11       9.8328     -0.00000
     12       9.8328     -0.00000
     13      10.2950     -0.00000
     14      10.2950     -0.00000
     15      12.0097     -0.00000
     16      12.0097     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2665      2.00000
      2      -2.5971      2.00000
      3      -1.8566      2.00000
      4      -0.1258      2.00000
      5       2.4902      2.00000
      6       3.9469      2.00000
      7       4.7789      2.00000
      8       5.2347      2.00000
      9       6.7224      2.04315
     10       6.8853      1.98886
     11       7.2342     -0.03160
     12       7.5906     -0.00087
     13       8.8786     -0.00000
     14       9.6243     -0.00000
     15      11.2412     -0.00000
     16      11.7477     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2      -2.5659      2.00000
      3      -1.7541      2.00000
      4      -0.0840      2.00000
      5       2.5726      2.00000
      6       3.4539      2.00000
      7       3.9513      2.00000
      8       5.3155      2.00000
      9       5.5189      2.00000
     10       6.7905      2.06965
     11       7.4693     -0.01134
     12       8.9583     -0.00000
     13       9.0060     -0.00000
     14      10.8650     -0.00000
     15      11.1518     -0.00000
     16      11.2802     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8863      2.00000
      2      -2.5270      2.00000
      3      -1.4565      2.00000
      4      -0.0197      2.00000
      5       2.3156      2.00000
      6       2.8068      2.00000
      7       3.8264      2.00000
      8       3.9293      2.00000
      9       4.3396      2.00000
     10       5.9651      2.00000
     11       8.6163     -0.00000
     12       9.9144     -0.00000
     13      10.8022     -0.00000
     14      10.8171     -0.00000
     15      10.9625     -0.00000
     16      11.7797     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4592      2.00000
      2      -2.6330      2.00000
      3      -1.0018      2.00000
      4      -0.1135      2.00000
      5       1.7613      2.00000
      6       2.6514      2.00000
      7       3.1496      2.00000
      8       3.7563      2.00000
      9       3.7999      2.00000
     10       4.7477      2.00000
     11       9.4286     -0.00000
     12      10.0765     -0.00000
     13      10.2913     -0.00000
     14      11.9438     -0.00000
     15      11.9924     -0.00000
     16      12.4536     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9839      2.00000
      2      -2.9839      2.00000
      3      -0.4889      2.00000
      4      -0.4889      2.00000
      5       1.9062      2.00000
      6       1.9062      2.00000
      7       3.5175      2.00000
      8       3.5175      2.00000
      9       3.9425      2.00000
     10       3.9425      2.00000
     11       9.5020     -0.00000
     12       9.5020     -0.00000
     13      11.5574     -0.00000
     14      11.5574     -0.00000
     15      12.3226     -0.00000
     16      12.3226     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5518      2.00000
      2      -3.4739      2.00000
      3      -1.1241      2.00000
      4      -1.0391      2.00000
      5       3.1402      2.00000
      6       3.1975      2.00000
      7       5.6702      2.00000
      8       5.7680      2.00000
      9       6.1347      2.00000
     10       6.1654      2.00000
     11       7.6351     -0.00027
     12       7.7424     -0.00001
     13       8.5448     -0.00000
     14       8.5664     -0.00000
     15      11.7561     -0.00000
     16      11.8203     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4732      2.00000
      2      -3.3982      2.00000
      3      -1.0379      2.00000
      4      -0.9557      2.00000
      5       3.1960      2.00000
      6       3.2504      2.00000
      7       4.2032      2.00000
      8       4.2718      2.00000
      9       6.3189      2.00000
     10       6.3955      2.00004
     11       7.8080     -0.00000
     12       7.8621     -0.00000
     13      10.0451     -0.00000
     14      10.0909     -0.00000
     15      11.3125     -0.00000
     16      11.3673     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2610      2.00000
      2      -3.1965      2.00000
      3      -0.8030      2.00000
      4      -0.7309      2.00000
      5       2.8297      2.00000
      6       2.8889      2.00000
      7       3.3411      2.00000
      8       3.3858      2.00000
      9       4.9170      2.00000
     10       4.9834      2.00000
     11       9.7672     -0.00000
     12       9.8104     -0.00000
     13      10.2543     -0.00000
     14      10.2976     -0.00000
     15      11.9535     -0.00000
     16      11.9876     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0019      2.00000
      2      -2.9613      2.00000
      3      -0.5098      2.00000
      4      -0.4628      2.00000
      5       1.8833      2.00000
      6       1.9212      2.00000
      7       3.5062      2.00000
      8       3.5325      2.00000
      9       3.9162      2.00000
     10       3.9602      2.00000
     11       9.4846     -0.00000
     12       9.5101     -0.00000
     13      11.5222     -0.00000
     14      11.5447     -0.00000
     15      12.3112     -0.00000
     16      12.3403     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8620      2.00000
      2      -2.8620      2.00000
      3      -0.3480      2.00000
      4      -0.3480      2.00000
      5       1.5484      2.00000
      6       1.5484      2.00000
      7       3.5487      2.00000
      8       3.5487      2.00000
      9       3.5905      2.00000
     10       3.5905      2.00000
     11       9.2149     -0.00000
     12       9.2149     -0.00000
     13      12.3497     -0.00000
     14      12.3497     -0.00000
     15      12.3778     -0.00000
     16      12.3778     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1271      2.00000
      2      -3.2862      2.00000
      3      -0.1553      2.00000
      4       1.9088      2.00000
      5       2.2868      2.00000
      6       3.6696      2.00000
      7       3.7345      2.00000
      8       5.1776      2.00000
      9       5.1979      2.00000
     10       6.4503      2.00019
     11       8.7269     -0.00000
     12       9.4197     -0.00000
     13      10.4829     -0.00000
     14      10.4991     -0.00000
     15      11.2998     -0.00000
     16      11.9926     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0146      2.00000
      2      -3.1727      2.00000
      3      -0.5655      2.00000
      4       1.4410      2.00000
      5       2.3948      2.00000
      6       3.8670      2.00000
      7       3.9614      2.00000
      8       5.3471      2.00000
      9       5.4832      2.00000
     10       6.2868      2.00000
     11       8.8262     -0.00000
     12       9.7122     -0.00000
     13       9.8700     -0.00000
     14       9.8895     -0.00000
     15      11.2774     -0.00000
     16      11.5121     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6791      2.00000
      2      -2.8340      2.00000
      3      -1.4685      2.00000
      4       0.4641      2.00000
      5       2.7144      2.00000
      6       4.2720      2.00000
      7       4.5979      2.00000
      8       5.4268      2.00000
      9       5.7865      2.00000
     10       6.4860      2.00051
     11       8.3736     -0.00000
     12       8.5871     -0.00000
     13       9.2102     -0.00000
     14       9.9635     -0.00000
     15      10.4279     -0.00000
     16      11.1281     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1284      2.00000
      2      -2.4670      2.00000
      3      -2.2765      2.00000
      4      -0.5782      2.00000
      5       3.2295      2.00000
      6       4.6520      2.00000
      7       4.9983      2.00000
      8       5.3818      2.00000
      9       6.4946      2.00063
     10       7.0500      0.99026
     11       7.2700     -0.06582
     12       7.3949     -0.03451
     13       8.6165     -0.00000
     14       9.2678     -0.00000
     15       9.7212     -0.00000
     16      11.1697     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3792      2.00000
      2      -3.3792      2.00000
      3      -1.5144      2.00000
      4      -1.5144      2.00000
      5       3.9061      2.00000
      6       3.9061      2.00000
      7       5.8944      2.00000
      8       5.8944      2.00000
      9       6.3126      2.00000
     10       6.3126      2.00000
     11       7.4471     -0.01644
     12       7.4471     -0.01644
     13       8.2059     -0.00000
     14       8.2059     -0.00000
     15      10.3992     -0.00000
     16      10.3992     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0142      2.00000
      2      -3.1712      2.00000
      3      -0.5572      2.00000
      4       1.4469      2.00000
      5       2.3940      2.00000
      6       3.8095      2.00000
      7       3.9982      2.00000
      8       5.3221      2.00000
      9       5.4917      2.00000
     10       6.2930      2.00000
     11       8.8291     -0.00000
     12       9.7300     -0.00000
     13       9.8150     -0.00000
     14       9.9292     -0.00000
     15      11.2862     -0.00000
     16      11.4688     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9028      2.00000
      2      -3.0587      2.00000
      3      -0.8261      2.00000
      4       1.1570      2.00000
      5       2.4998      2.00000
      6       3.2666      2.00000
      7       4.7838      2.00000
      8       4.8943      2.00000
      9       5.8718      2.00000
     10       6.6560      2.01792
     11       8.2577     -0.00000
     12       8.9636     -0.00000
     13       9.9460     -0.00000
     14      10.2885     -0.00000
     15      10.7127     -0.00000
     16      11.4530     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5714      2.00000
      2      -2.7235      2.00000
      3      -1.5369      2.00000
      4       0.3994      2.00000
      5       2.8119      2.00000
      6       3.1923      2.00000
      7       4.7387      2.00000
      8       5.4404      2.00000
      9       5.9439      2.00000
     10       6.7844      2.06837
     11       7.6782     -0.00008
     12       8.4660     -0.00000
     13       9.2777     -0.00000
     14      10.2386     -0.00000
     15      11.1954     -0.00000
     16      11.4846     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0300      2.00000
      2      -2.4338      2.00000
      3      -2.1742      2.00000
      4      -0.5380      2.00000
      5       3.3114      2.00000
      6       3.6080      2.00000
      7       4.6780      2.00000
      8       5.2795      2.00000
      9       5.4745      2.00000
     10       6.9607      1.67165
     11       7.1548      0.22787
     12       8.7152     -0.00000
     13       9.1127     -0.00000
     14       9.8142     -0.00000
     15      10.8501     -0.00000
     16      11.0850     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3011      2.00000
      2      -3.3011      2.00000
      3      -1.4308      2.00000
      4      -1.4308      2.00000
      5       3.9499      2.00000
      6       3.9499      2.00000
      7       4.4139      2.00000
      8       4.4139      2.00000
      9       6.0668      2.00000
     10       6.0668      2.00000
     11       8.0096     -0.00000
     12       8.0096     -0.00000
     13       9.7593     -0.00000
     14       9.7593     -0.00000
     15      10.4503     -0.00000
     16      10.4503     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6769      2.00000
      2      -2.8296      2.00000
      3      -1.4528      2.00000
      4       0.4760      2.00000
      5       2.7141      2.00000
      6       4.2270      2.00000
      7       4.5912      2.00000
      8       5.4433      2.00000
      9       5.7509      2.00000
     10       6.4731      2.00036
     11       8.3622     -0.00000
     12       8.5644     -0.00000
     13       9.2147     -0.00000
     14       9.9355     -0.00000
     15      10.3996     -0.00000
     16      11.1994     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5696      2.00000
      2      -2.7206      2.00000
      3      -1.5259      2.00000
      4       0.4078      2.00000
      5       2.8124      2.00000
      6       3.1732      2.00000
      7       4.7303      2.00000
      8       5.4400      2.00000
      9       5.9311      2.00000
     10       6.7734      2.06516
     11       7.6571     -0.00015
     12       8.4579     -0.00000
     13       9.2790     -0.00000
     14      10.2141     -0.00000
     15      11.1801     -0.00000
     16      11.4914     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2530      2.00000
      2      -2.3982      2.00000
      3      -1.8186      2.00000
      4       0.1148      2.00000
      5       2.4799      2.00000
      6       3.0990      2.00000
      7       4.0416      2.00000
      8       5.1858      2.00000
      9       5.2515      2.00000
     10       6.9418      1.77750
     11       7.4202     -0.02468
     12       9.1688     -0.00000
     13       9.5661     -0.00000
     14      10.5746     -0.00000
     15      11.3128     -0.00000
     16      11.8397     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7453      2.00000
      2      -2.3887      2.00000
      3      -1.8792      2.00000
      4      -0.4768      2.00000
      5       2.4546      2.00000
      6       3.5366      2.00000
      7       3.9869      2.00000
      8       4.0331      2.00000
      9       4.7387      2.00000
     10       5.6548      2.00000
     11       8.7649     -0.00000
     12       9.9946     -0.00000
     13      10.3992     -0.00000
     14      10.5624     -0.00000
     15      10.9951     -0.00000
     16      11.3924     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0909      2.00000
      2      -3.0909      2.00000
      3      -1.2057      2.00000
      4      -1.2057      2.00000
      5       3.0019      2.00000
      6       3.0019      2.00000
      7       4.0954      2.00000
      8       4.0954      2.00000
      9       4.6893      2.00000
     10       4.6893      2.00000
     11       9.9199     -0.00000
     12       9.9199     -0.00000
     13      10.5085     -0.00000
     14      10.5085     -0.00000
     15      11.1042     -0.00000
     16      11.1042     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1235      2.00000
      2      -2.4507      2.00000
      3      -2.2682      2.00000
      4      -0.5661      2.00000
      5       3.2308      2.00000
      6       4.6905      2.00000
      7       4.9130      2.00000
      8       5.3841      2.00000
      9       6.4534      2.00021
     10       7.0233      1.21448
     11       7.2395     -0.03921
     12       7.3687     -0.04619
     13       8.5903     -0.00000
     14       9.1925     -0.00000
     15       9.7586     -0.00000
     16      11.1573     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0256      2.00000
      2      -2.4195      2.00000
      3      -2.1675      2.00000
      4      -0.5279      2.00000
      5       3.3133      2.00000
      6       3.5813      2.00000
      7       4.6934      2.00000
      8       5.2601      2.00000
      9       5.4563      2.00000
     10       6.9241      1.86088
     11       7.1403      0.30821
     12       8.6711     -0.00000
     13       9.0748     -0.00000
     14       9.8153     -0.00000
     15      10.8093     -0.00000
     16      11.0610     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7428      2.00000
      2      -2.3805      2.00000
      3      -1.8755      2.00000
      4      -0.4716      2.00000
      5       2.4414      2.00000
      6       3.5375      2.00000
      7       3.9788      2.00000
      8       4.0273      2.00000
      9       4.7449      2.00000
     10       5.6478      2.00000
     11       8.7382     -0.00000
     12       9.9948     -0.00000
     13      10.3342     -0.00000
     14      10.5856     -0.00000
     15      10.9604     -0.00000
     16      11.3894     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3151      2.00000
      2      -2.4868      2.00000
      3      -1.4311      2.00000
      4      -0.5675      2.00000
      5       1.8842      2.00000
      6       2.7808      2.00000
      7       3.4631      2.00000
      8       3.8854      2.00000
      9       4.4718      2.00000
     10       4.6048      2.00000
     11       9.9504     -0.00000
     12      10.2352     -0.00000
     13      10.3809     -0.00000
     14      10.9160     -0.00000
     15      11.2696     -0.00000
     16      12.0838     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8389      2.00000
      2      -2.8389      2.00000
      3      -0.9326      2.00000
      4      -0.9326      2.00000
      5       2.0335      2.00000
      6       2.0335      2.00000
      7       3.6225      2.00000
      8       3.6225      2.00000
      9       4.3273      2.00000
     10       4.3273      2.00000
     11      10.0102     -0.00000
     12      10.0102     -0.00000
     13      10.9010     -0.00000
     14      10.9010     -0.00000
     15      11.7325     -0.00000
     16      11.7325     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4075      2.00000
      2      -3.3294      2.00000
      3      -1.5447      2.00000
      4      -1.4620      2.00000
      5       3.8860      2.00000
      6       3.9467      2.00000
      7       5.8058      2.00000
      8       5.9039      2.00000
      9       6.2738      2.00000
     10       6.3043      2.00000
     11       7.3581     -0.05109
     12       7.4633     -0.01258
     13       8.1443     -0.00000
     14       8.1704     -0.00000
     15      10.3770     -0.00000
     16      10.4451     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3288      2.00000
      2      -3.2536      2.00000
      3      -1.4613      2.00000
      4      -1.3814      2.00000
      5       3.9311      2.00000
      6       3.9893      2.00000
      7       4.3527      2.00000
      8       4.4210      2.00000
      9       6.0122      2.00000
     10       6.0866      2.00000
     11       7.9397     -0.00000
     12       7.9934     -0.00000
     13       9.6691     -0.00000
     14       9.7198     -0.00000
     15      10.4372     -0.00000
     16      10.5015     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1163      2.00000
      2      -3.0516      2.00000
      3      -1.2345      2.00000
      4      -1.1650      2.00000
      5       2.9578      2.00000
      6       3.0170      2.00000
      7       4.0805      2.00000
      8       4.1236      2.00000
      9       4.6499      2.00000
     10       4.7092      2.00000
     11       9.8620     -0.00000
     12       9.8991     -0.00000
     13      10.4546     -0.00000
     14      10.5017     -0.00000
     15      11.1033     -0.00000
     16      11.1522     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8566      2.00000
      2      -2.8158      2.00000
      3      -0.9534      2.00000
      4      -0.9086      2.00000
      5       2.0097      2.00000
      6       2.0477      2.00000
      7       3.6024      2.00000
      8       3.6405      2.00000
      9       4.3170      2.00000
     10       4.3411      2.00000
     11       9.9858     -0.00000
     12      10.0138     -0.00000
     13      10.8893     -0.00000
     14      10.9159     -0.00000
     15      11.7034     -0.00000
     16      11.7209     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7162      2.00000
      2      -2.7162      2.00000
      3      -0.7989      2.00000
      4      -0.7989      2.00000
      5       1.6713      2.00000
      6       1.6713      2.00000
      7       3.2549      2.00000
      8       3.2549      2.00000
      9       4.3925      2.00000
     10       4.3925      2.00000
     11       9.7451     -0.00000
     12       9.7451     -0.00000
     13      10.9690     -0.00000
     14      10.9690     -0.00000
     15      12.4910     -0.00000
     16      12.4910     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1215      2.00000
      2      -2.4536      2.00000
      3      -2.2729      2.00000
      4      -0.5590      2.00000
      5       3.2399      2.00000
      6       4.6757      2.00000
      7       4.9151      2.00000
      8       5.3885      2.00000
      9       6.4495      2.00019
     10       7.0198      1.24298
     11       7.2336     -0.03069
     12       7.3650     -0.04790
     13       8.5970     -0.00000
     14       9.2021     -0.00000
     15       9.7407     -0.00000
     16      11.1826     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0237      2.00000
      2      -2.4221      2.00000
      3      -2.1721      2.00000
      4      -0.5212      2.00000
      5       3.3223      2.00000
      6       3.5824      2.00000
      7       4.6808      2.00000
      8       5.2579      2.00000
      9       5.4526      2.00000
     10       6.9273      1.84701
     11       7.1479      0.26484
     12       8.6643     -0.00000
     13       9.0716     -0.00000
     14       9.7985     -0.00000
     15      10.8165     -0.00000
     16      11.0821     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7411      2.00000
      2      -2.3825      2.00000
      3      -1.8798      2.00000
      4      -0.4666      2.00000
      5       2.4419      2.00000
      6       3.5469      2.00000
      7       3.9743      2.00000
      8       4.0237      2.00000
      9       4.7385      2.00000
     10       5.6545      2.00000
     11       8.7417     -0.00000
     12       9.9801     -0.00000
     13      10.3312     -0.00000
     14      10.5851     -0.00000
     15      10.9568     -0.00000
     16      11.4030     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3137      2.00000
      2      -2.4875      2.00000
      3      -1.4346      2.00000
      4      -0.5658      2.00000
      5       1.8836      2.00000
      6       2.7786      2.00000
      7       3.4643      2.00000
      8       3.8929      2.00000
      9       4.4753      2.00000
     10       4.6018      2.00000
     11       9.9481     -0.00000
     12      10.2209     -0.00000
     13      10.3841     -0.00000
     14      10.9087     -0.00000
     15      11.2753     -0.00000
     16      12.0847     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8382      2.00000
      2      -2.8382      2.00000
      3      -0.9343      2.00000
      4      -0.9343      2.00000
      5       2.0318      2.00000
      6       2.0318      2.00000
      7       3.6284      2.00000
      8       3.6284      2.00000
      9       4.3275      2.00000
     10       4.3275      2.00000
     11      10.0013     -0.00000
     12      10.0013     -0.00000
     13      10.8973     -0.00000
     14      10.8973     -0.00000
     15      11.7376     -0.00000
     16      11.7376     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6756      2.00000
      2      -2.8327      2.00000
      3      -1.4557      2.00000
      4       0.4836      2.00000
      5       2.7204      2.00000
      6       4.2284      2.00000
      7       4.5910      2.00000
      8       5.4313      2.00000
      9       5.7483      2.00000
     10       6.4707      2.00034
     11       8.3583     -0.00000
     12       8.5613     -0.00000
     13       9.2024     -0.00000
     14       9.9433     -0.00000
     15      10.4088     -0.00000
     16      11.2046     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5684      2.00000
      2      -2.7237      2.00000
      3      -1.5283      2.00000
      4       0.4143      2.00000
      5       2.8186      2.00000
      6       3.1735      2.00000
      7       4.7273      2.00000
      8       5.4298      2.00000
      9       5.9357      2.00000
     10       6.7693      2.06370
     11       7.6514     -0.00017
     12       8.4673     -0.00000
     13       9.2676     -0.00000
     14      10.2103     -0.00000
     15      11.1840     -0.00000
     16      11.4972     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2518      2.00000
      2      -2.4011      2.00000
      3      -1.8198      2.00000
      4       0.1181      2.00000
      5       2.4788      2.00000
      6       3.1049      2.00000
      7       4.0439      2.00000
      8       5.1794      2.00000
      9       5.2473      2.00000
     10       6.9508      1.72908
     11       7.4246     -0.02319
     12       9.1600     -0.00000
     13       9.5549     -0.00000
     14      10.5704     -0.00000
     15      11.3138     -0.00000
     16      11.8499     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7442      2.00000
      2      -2.3887      2.00000
      3      -1.8818      2.00000
      4      -0.4769      2.00000
      5       2.4524      2.00000
      6       3.5429      2.00000
      7       3.9817      2.00000
      8       4.0404      2.00000
      9       4.7357      2.00000
     10       5.6629      2.00000
     11       8.7699     -0.00000
     12       9.9839     -0.00000
     13      10.3909     -0.00000
     14      10.5480     -0.00000
     15      11.0009     -0.00000
     16      11.3952     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0901      2.00000
      2      -3.0901      2.00000
      3      -1.2075      2.00000
      4      -1.2075      2.00000
      5       2.9991      2.00000
      6       2.9991      2.00000
      7       4.1001      2.00000
      8       4.1001      2.00000
      9       4.6939      2.00000
     10       4.6939      2.00000
     11       9.9231     -0.00000
     12       9.9231     -0.00000
     13      10.5000     -0.00000
     14      10.5000     -0.00000
     15      11.0957     -0.00000
     16      11.0957     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0135      2.00000
      2      -3.1728      2.00000
      3      -0.5593      2.00000
      4       1.4529      2.00000
      5       2.3972      2.00000
      6       3.8102      2.00000
      7       3.9988      2.00000
      8       5.3208      2.00000
      9       5.4829      2.00000
     10       6.2915      2.00000
     11       8.8242     -0.00000
     12       9.7263     -0.00000
     13       9.8127     -0.00000
     14       9.9295     -0.00000
     15      11.2935     -0.00000
     16      11.4719     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9021      2.00000
      2      -3.0602      2.00000
      3      -0.8276      2.00000
      4       1.1610      2.00000
      5       2.5030      2.00000
      6       3.2656      2.00000
      7       4.7865      2.00000
      8       4.8958      2.00000
      9       5.8637      2.00000
     10       6.6531      2.01712
     11       8.2537     -0.00000
     12       8.9574     -0.00000
     13       9.9557     -0.00000
     14      10.2910     -0.00000
     15      10.7132     -0.00000
     16      11.4500     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5708      2.00000
      2      -2.7250      2.00000
      3      -1.5374      2.00000
      4       0.4005      2.00000
      5       2.8149      2.00000
      6       3.1897      2.00000
      7       4.7467      2.00000
      8       5.4335      2.00000
      9       5.9497      2.00000
     10       6.7797      2.06710
     11       7.6699     -0.00010
     12       8.4768     -0.00000
     13       9.2710     -0.00000
     14      10.2440     -0.00000
     15      11.1860     -0.00000
     16      11.4839     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0295      2.00000
      2      -2.4336      2.00000
      3      -2.1756      2.00000
      4      -0.5384      2.00000
      5       3.3142      2.00000
      6       3.6048      2.00000
      7       4.6803      2.00000
      8       5.2845      2.00000
      9       5.4696      2.00000
     10       6.9661      1.63812
     11       7.1651      0.17690
     12       8.7039     -0.00000
     13       9.1171     -0.00000
     14       9.8099     -0.00000
     15      10.8383     -0.00000
     16      11.0766     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3006      2.00000
      2      -3.3006      2.00000
      3      -1.4319      2.00000
      4      -1.4319      2.00000
      5       3.9534      2.00000
      6       3.9534      2.00000
      7       4.4081      2.00000
      8       4.4081      2.00000
      9       6.0759      2.00000
     10       6.0759      2.00000
     11       8.0153     -0.00000
     12       8.0153     -0.00000
     13       9.7464     -0.00000
     14       9.7464     -0.00000
     15      10.4461     -0.00000
     16      10.4461     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7049      2.00000
      2      -4.0442      2.00000
      3       0.2894      2.00000
      4       1.0110      2.00000
      5       4.0306      2.00000
      6       4.0519      2.00000
      7       4.0931      2.00000
      8       4.6113      2.00000
      9       4.6415      2.00000
     10       6.2789      2.00000
     11       8.3767     -0.00000
     12       9.8067     -0.00000
     13      10.4595     -0.00000
     14      10.6627     -0.00000
     15      10.8734     -0.00000
     16      10.8914     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5923      2.00000
      2      -3.9312      2.00000
      3      -0.1265      2.00000
      4       0.5797      2.00000
      5       4.1388      2.00000
      6       4.2321      2.00000
      7       4.3482      2.00000
      8       4.7879      2.00000
      9       4.9241      2.00000
     10       6.3857      2.00003
     11       8.1261     -0.00000
     12      10.0987     -0.00000
     13      10.2206     -0.00000
     14      10.2694     -0.00000
     15      10.4559     -0.00000
     16      10.6849     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2565      2.00000
      2      -3.5945      2.00000
      3      -1.0369      2.00000
      4      -0.3508      2.00000
      5       4.4581      2.00000
      6       4.6454      2.00000
      7       4.9763      2.00000
      8       5.2316      2.00000
      9       5.5668      2.00000
     10       6.6961      2.03173
     11       7.4987     -0.00659
     12       8.7653     -0.00000
     13       9.0781     -0.00000
     14       9.3578     -0.00000
     15       9.6872     -0.00000
     16       9.7187     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7050      2.00000
      2      -3.0411      2.00000
      3      -2.0398      2.00000
      4      -1.3658      2.00000
      5       4.9685      2.00000
      6       5.3149      2.00000
      7       5.7292      2.00000
      8       5.9542      2.00000
      9       6.1151      2.00000
     10       6.9352      1.81033
     11       7.1147      0.47478
     12       7.4429     -0.01757
     13       7.9608     -0.00000
     14       8.0455     -0.00000
     15       8.5359     -0.00000
     16       8.8507     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9545      2.00000
      2      -2.9545      2.00000
      3      -2.2871      2.00000
      4      -2.2871      2.00000
      5       5.5993      2.00000
      6       5.5993      2.00000
      7       6.3068      2.00000
      8       6.3068      2.00000
      9       6.6176      2.00936
     10       6.6176      2.00936
     11       6.8976      1.95594
     12       6.8976      1.95594
     13       7.5051     -0.00581
     14       7.5051     -0.00581
     15       8.0652     -0.00000
     16       8.0652     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5922      2.00000
      2      -3.9296      2.00000
      3      -0.1170      2.00000
      4       0.5845      2.00000
      5       4.1372      2.00000
      6       4.1921      2.00000
      7       4.3694      2.00000
      8       4.7541      2.00000
      9       4.9362      2.00000
     10       6.3892      2.00003
     11       8.1400     -0.00000
     12      10.1241     -0.00000
     13      10.2078     -0.00000
     14      10.3103     -0.00000
     15      10.3970     -0.00000
     16      10.6935     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4806      2.00000
      2      -3.8178      2.00000
      3      -0.3884      2.00000
      4       0.3089      2.00000
      5       3.6426      2.00000
      6       4.2049      2.00000
      7       4.2435      2.00000
      8       5.2701      2.00000
      9       5.8238      2.00000
     10       6.4911      2.00058
     11       7.9710     -0.00000
     12       8.6950     -0.00000
     13       9.2904     -0.00000
     14      10.1912     -0.00000
     15      10.6687     -0.00000
     16      11.1045     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1489      2.00000
      2      -3.4850      2.00000
      3      -1.1046      2.00000
      4      -0.4181      2.00000
      5       3.5757      2.00000
      6       4.1453      2.00000
      7       4.5531      2.00000
      8       6.3053      2.00000
      9       6.7053      2.03558
     10       6.7411      2.05181
     11       7.2740     -0.06746
     12       7.6052     -0.00060
     13       7.8292     -0.00000
     14       9.6355     -0.00000
     15      10.6327     -0.00000
     16      11.2359     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6066      2.00000
      2      -2.9406      2.00000
      3      -2.0060      2.00000
      4      -1.3296      2.00000
      5       4.0000      2.00000
      6       4.5736      2.00000
      7       5.0324      2.00000
      8       5.8694      2.00000
      9       6.4880      2.00054
     10       6.5075      2.00088
     11       7.3123     -0.06858
     12       7.3709     -0.04517
     13       8.0984     -0.00000
     14       8.9018     -0.00000
     15       9.5660     -0.00000
     16      10.1856     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8761      2.00000
      2      -2.8761      2.00000
      3      -2.2063      2.00000
      4      -2.2063      2.00000
      5       4.7781      2.00000
      6       4.7781      2.00000
      7       5.2912      2.00000
      8       5.2912      2.00000
      9       5.8640      2.00000
     10       5.8640      2.00000
     11       7.9110     -0.00000
     12       7.9110     -0.00000
     13       8.5666     -0.00000
     14       8.5666     -0.00000
     15       9.0964     -0.00000
     16       9.0964     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2549      2.00000
      2      -3.5899      2.00000
      3      -1.0197      2.00000
      4      -0.3399      2.00000
      5       4.4563      2.00000
      6       4.6108      2.00000
      7       4.9791      2.00000
      8       5.1776      2.00000
      9       5.5464      2.00000
     10       6.7042      2.03508
     11       7.5251     -0.00387
     12       8.7562     -0.00000
     13       9.0589     -0.00000
     14       9.3296     -0.00000
     15       9.6831     -0.00000
     16       9.7010     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1474      2.00000
      2      -3.4820      2.00000
      3      -1.0925      2.00000
      4      -0.4104      2.00000
      5       3.5559      2.00000
      6       4.1334      2.00000
      7       4.5529      2.00000
      8       6.2808      2.00000
      9       6.6924      2.03026
     10       6.7437      2.05299
     11       7.2645     -0.06292
     12       7.6154     -0.00046
     13       7.8185     -0.00000
     14       9.6446     -0.00000
     15      10.6117     -0.00000
     16      11.1986     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8301      2.00000
      2      -3.1632      2.00000
      3      -1.3859      2.00000
      4      -0.7015      2.00000
      5       2.8612      2.00000
      6       3.4370      2.00000
      7       4.8200      2.00000
      8       5.6477      2.00000
      9       6.2889      2.00000
     10       6.9303      1.83322
     11       7.1683      0.16252
     12       7.7505     -0.00001
     13       8.6003     -0.00000
     14       9.4355     -0.00000
     15      11.7068     -0.00000
     16      12.0416     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3211      2.00000
      2      -2.6514      2.00000
      3      -1.9591      2.00000
      4      -1.2783      2.00000
      5       2.8421      2.00000
      6       3.4220      2.00000
      7       4.3541      2.00000
      8       4.8767      2.00000
      9       5.4488      2.00000
     10       6.5175      2.00112
     11       7.6110     -0.00052
     12       8.6058     -0.00000
     13       9.4184     -0.00000
     14       9.8833     -0.00000
     15      11.3881     -0.00000
     16      11.9759     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6645      2.00000
      2      -2.6645      2.00000
      3      -1.9900      2.00000
      4      -1.9900      2.00000
      5       3.3968      2.00000
      6       3.3968      2.00000
      7       3.9791      2.00000
      8       3.9791      2.00000
      9       5.9415      2.00000
     10       5.9415      2.00000
     11       8.1731     -0.00000
     12       8.1731     -0.00000
     13      10.4150     -0.00000
     14      10.4150     -0.00000
     15      11.0132     -0.00000
     16      11.0132     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7010      2.00000
      2      -3.0328      2.00000
      3      -2.0221      2.00000
      4      -1.3543      2.00000
      5       4.9676      2.00000
      6       5.2986      2.00000
      7       5.7173      2.00000
      8       5.8719      2.00000
      9       6.0947      2.00000
     10       6.9489      1.73966
     11       7.1310      0.36522
     12       7.4158     -0.02624
     13       7.9398     -0.00000
     14       7.9882     -0.00000
     15       8.5114     -0.00000
     16       8.8623     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6028      2.00000
      2      -2.9339      2.00000
      3      -1.9903      2.00000
      4      -1.3202      2.00000
      5       3.9712      2.00000
      6       4.5577      2.00000
      7       5.0328      2.00000
      8       5.8511      2.00000
      9       6.4920      2.00059
     10       6.4956      2.00065
     11       7.2820     -0.06975
     12       7.3758     -0.04294
     13       8.0534     -0.00000
     14       8.9155     -0.00000
     15       9.5346     -0.00000
     16      10.1353     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3189      2.00000
      2      -2.6476      2.00000
      3      -1.9499      2.00000
      4      -1.2735      2.00000
      5       2.8273      2.00000
      6       3.4144      2.00000
      7       4.3459      2.00000
      8       4.8712      2.00000
      9       5.4473      2.00000
     10       6.5275      2.00142
     11       7.6156     -0.00046
     12       8.5941     -0.00000
     13       9.3970     -0.00000
     14       9.8635     -0.00000
     15      11.3573     -0.00000
     16      11.9357     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8893      2.00000
      2      -2.2139      2.00000
      3      -2.0559      2.00000
      4      -1.3741      2.00000
      5       2.2678      2.00000
      6       2.8498      2.00000
      7       3.1761      2.00000
      8       3.7614      2.00000
      9       5.7305      2.00000
     10       6.4109      2.00006
     11       7.9798     -0.00000
     12       8.6408     -0.00000
     13      10.9057     -0.00000
     14      11.5096     -0.00000
     15      11.5308     -0.00000
     16      12.2387     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4101      2.00000
      2      -2.4101      2.00000
      3      -1.7298      2.00000
      4      -1.7298      2.00000
      5       2.4220      2.00000
      6       2.4220      2.00000
      7       3.0062      2.00000
      8       3.0062      2.00000
      9       6.1164      2.00000
     10       6.1164      2.00000
     11       8.3695     -0.00000
     12       8.3695     -0.00000
     13      11.6215     -0.00000
     14      11.6215     -0.00000
     15      12.1189     -0.00000
     16      12.1189     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9831      2.00000
      2      -2.9044      2.00000
      3      -2.3163      2.00000
      4      -2.2361      2.00000
      5       5.5882      2.00000
      6       5.6496      2.00000
      7       6.1942      2.00000
      8       6.2935      2.00000
      9       6.6381      2.01339
     10       6.6625      2.01982
     11       6.7677      2.06314
     12       6.8694      2.02180
     13       7.4233     -0.02362
     14       7.4506     -0.01554
     15       8.0721     -0.00000
     16       8.1330     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9039      2.00000
      2      -2.8281      2.00000
      3      -2.2357      2.00000
      4      -2.1584      2.00000
      5       4.7191      2.00000
      6       4.7876      2.00000
      7       5.2554      2.00000
      8       5.3004      2.00000
      9       5.8481      2.00000
     10       5.8832      2.00000
     11       7.8795     -0.00000
     12       7.9158     -0.00000
     13       8.5246     -0.00000
     14       8.5519     -0.00000
     15       9.0311     -0.00000
     16       9.0828     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6898      2.00000
      2      -2.6246      2.00000
      3      -2.0176      2.00000
      4      -1.9509      2.00000
      5       3.3509      2.00000
      6       3.4105      2.00000
      7       3.9409      2.00000
      8       4.0002      2.00000
      9       5.9241      2.00000
     10       5.9726      2.00000
     11       8.1477     -0.00000
     12       8.1988     -0.00000
     13      10.3580     -0.00000
     14      10.3989     -0.00000
     15      10.9465     -0.00000
     16      10.9896     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4278      2.00000
      2      -2.3865      2.00000
      3      -1.7495      2.00000
      4      -1.7070      2.00000
      5       2.3971      2.00000
      6       2.4354      2.00000
      7       2.9852      2.00000
      8       3.0242      2.00000
      9       6.1049      2.00000
     10       6.1348      2.00000
     11       8.3526     -0.00000
     12       8.3843     -0.00000
     13      11.5977     -0.00000
     14      11.6269     -0.00000
     15      12.0901     -0.00000
     16      12.1107     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2859      2.00000
      2      -2.2859      2.00000
      3      -1.6035      2.00000
      4      -1.6035      2.00000
      5       2.0551      2.00000
      6       2.0551      2.00000
      7       2.6397      2.00000
      8       2.6397      2.00000
      9       6.2007      2.00000
     10       6.2007      2.00000
     11       8.4550     -0.00000
     12       8.4550     -0.00000
     13      11.3263     -0.00000
     14      11.3263     -0.00000
     15      12.8900      0.00000
     16      12.8900      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6973      2.00000
      2      -3.0378      2.00000
      3      -2.0276      2.00000
      4      -1.3468      2.00000
      5       4.9813      2.00000
      6       5.3025      2.00000
      7       5.7147      2.00000
      8       5.8671      2.00000
      9       6.0923      2.00000
     10       6.9326      1.82278
     11       7.1171      0.45807
     12       7.4094     -0.02865
     13       7.9310     -0.00000
     14       7.9964     -0.00000
     15       8.5202     -0.00000
     16       8.8863     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5992      2.00000
      2      -2.9388      2.00000
      3      -1.9954      2.00000
      4      -1.3131      2.00000
      5       3.9739      2.00000
      6       4.5536      2.00000
      7       5.0465      2.00000
      8       5.8424      2.00000
      9       6.4760      2.00039
     10       6.5050      2.00082
     11       7.2904     -0.07082
     12       7.3604     -0.05002
     13       8.0417     -0.00000
     14       8.9383     -0.00000
     15       9.5274     -0.00000
     16      10.1443     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3156      2.00000
      2      -2.6522      2.00000
      3      -1.9537      2.00000
      4      -1.2683      2.00000
      5       2.8285      2.00000
      6       3.4124      2.00000
      7       4.3415      2.00000
      8       4.8775      2.00000
      9       5.4591      2.00000
     10       6.5152      2.00106
     11       7.6010     -0.00067
     12       8.6061     -0.00000
     13       9.4054     -0.00000
     14       9.8564     -0.00000
     15      11.3519     -0.00000
     16      11.9379     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8866      2.00000
      2      -2.2175      2.00000
      3      -2.0571      2.00000
      4      -1.3724      2.00000
      5       2.2666      2.00000
      6       2.8513      2.00000
      7       3.1712      2.00000
      8       3.7683      2.00000
      9       5.7391      2.00000
     10       6.4064      2.00005
     11       7.9685     -0.00000
     12       8.6457     -0.00000
     13      10.9147     -0.00000
     14      11.4991     -0.00000
     15      11.5262     -0.00000
     16      12.2210     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4089      2.00000
      2      -2.4089      2.00000
      3      -1.7315      2.00000
      4      -1.7315      2.00000
      5       2.4185      2.00000
      6       2.4185      2.00000
      7       3.0112      2.00000
      8       3.0112      2.00000
      9       6.1197      2.00000
     10       6.1197      2.00000
     11       8.3646     -0.00000
     12       8.3646     -0.00000
     13      11.6099     -0.00000
     14      11.6099     -0.00000
     15      12.1271     -0.00000
     16      12.1271     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2523      2.00000
      2      -3.5933      2.00000
      3      -1.0253      2.00000
      4      -0.3322      2.00000
      5       4.4657      2.00000
      6       4.6134      2.00000
      7       4.9813      2.00000
      8       5.1744      2.00000
      9       5.5415      2.00000
     10       6.6934      2.03067
     11       7.5082     -0.00546
     12       8.7489     -0.00000
     13       9.0501     -0.00000
     14       9.3390     -0.00000
     15       9.6944     -0.00000
     16       9.7233     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1449      2.00000
      2      -3.4854      2.00000
      3      -1.0973      2.00000
      4      -0.4038      2.00000
      5       3.5565      2.00000
      6       4.1323      2.00000
      7       4.5621      2.00000
      8       6.2825      2.00000
      9       6.6877      2.02841
     10       6.7340      2.04850
     11       7.2561     -0.05699
     12       7.6016     -0.00066
     13       7.8278     -0.00000
     14       9.6642     -0.00000
     15      10.6055     -0.00000
     16      11.2062     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8277      2.00000
      2      -3.1664      2.00000
      3      -1.3883      2.00000
      4      -0.6981      2.00000
      5       2.8591      2.00000
      6       3.4397      2.00000
      7       4.8293      2.00000
      8       5.6378      2.00000
      9       6.3008      2.00000
     10       6.9211      1.87328
     11       7.1573      0.21533
     12       7.7607     -0.00001
     13       8.5867     -0.00000
     14       9.4476     -0.00000
     15      11.7087     -0.00000
     16      12.0330     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3191      2.00000
      2      -2.6542      2.00000
      3      -1.9590      2.00000
      4      -1.2784      2.00000
      5       2.8374      2.00000
      6       3.4284      2.00000
      7       4.3486      2.00000
      8       4.8835      2.00000
      9       5.4571      2.00000
     10       6.5163      2.00109
     11       7.6018     -0.00065
     12       8.6080     -0.00000
     13       9.4257     -0.00000
     14       9.8714     -0.00000
     15      11.3980     -0.00000
     16      11.9670     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6631      2.00000
      2      -2.6631      2.00000
      3      -1.9919      2.00000
      4      -1.9919      2.00000
      5       3.3907      2.00000
      6       3.3907      2.00000
      7       3.9875      2.00000
      8       3.9875      2.00000
      9       5.9455      2.00000
     10       5.9455      2.00000
     11       8.1672     -0.00000
     12       8.1672     -0.00000
     13      10.4263     -0.00000
     14      10.4263     -0.00000
     15      10.9988     -0.00000
     16      10.9988     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5909      2.00000
      2      -3.9313      2.00000
      3      -0.1212      2.00000
      4       0.5904      2.00000
      5       4.1420      2.00000
      6       4.1934      2.00000
      7       4.3714      2.00000
      8       4.7525      2.00000
      9       4.9325      2.00000
     10       6.3837      2.00003
     11       8.1292     -0.00000
     12      10.1171     -0.00000
     13      10.2063     -0.00000
     14      10.3098     -0.00000
     15      10.4117     -0.00000
     16      10.7024     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4794      2.00000
      2      -3.8195      2.00000
      3      -0.3913      2.00000
      4       0.3129      2.00000
      5       3.6405      2.00000
      6       4.2077      2.00000
      7       4.2483      2.00000
      8       5.2747      2.00000
      9       5.8169      2.00000
     10       6.4857      2.00050
     11       7.9626     -0.00000
     12       8.6857     -0.00000
     13       9.3020     -0.00000
     14      10.2021     -0.00000
     15      10.6740     -0.00000
     16      11.1054     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1477      2.00000
      2      -3.4867      2.00000
      3      -1.1054      2.00000
      4      -0.4169      2.00000
      5       3.5704      2.00000
      6       4.1525      2.00000
      7       4.5578      2.00000
      8       6.3106      2.00000
      9       6.6993      2.03305
     10       6.7361      2.04951
     11       7.2651     -0.06330
     12       7.5997     -0.00069
     13       7.8398     -0.00000
     14       9.6397     -0.00000
     15      10.6421     -0.00000
     16      11.2239     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6055      2.00000
      2      -2.9421      2.00000
      3      -2.0057      2.00000
      4      -1.3301      2.00000
      5       3.9931      2.00000
      6       4.5831      2.00000
      7       5.0374      2.00000
      8       5.8585      2.00000
      9       6.4846      2.00049
     10       6.5232      2.00128
     11       7.3238     -0.06529
     12       7.3651     -0.04785
     13       8.0837     -0.00000
     14       8.9025     -0.00000
     15       9.5773     -0.00000
     16      10.1712     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8752      2.00000
      2      -2.8752      2.00000
      3      -2.2074      2.00000
      4      -2.2074      2.00000
      5       4.7716      2.00000
      6       4.7716      2.00000
      7       5.2982      2.00000
      8       5.2982      2.00000
      9       5.8689      2.00000
     10       5.8689      2.00000
     11       7.9096     -0.00000
     12       7.9096     -0.00000
     13       8.5747     -0.00000
     14       8.5747     -0.00000
     15       9.0827     -0.00000
     16       9.0827     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.636 -67.077   0.001  -0.001  -0.000   0.001  -0.001  -0.000
-67.077 115.937  -0.001   0.001   0.000  -0.002   0.001   0.000
  0.001  -0.001   9.162  -0.000  -0.000  14.590  -0.000  -0.000
 -0.001   0.001  -0.000   9.161  -0.000  -0.000  14.589  -0.000
 -0.000   0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590
  0.001  -0.002  14.590  -0.000  -0.000  23.244  -0.000  -0.000
 -0.001   0.001  -0.000  14.589  -0.000  -0.000  23.242  -0.000
 -0.000   0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.244
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.006  -0.009   0.002   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.006   0.006   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.009   0.001   2.592  -0.003   0.000  -0.654   0.002   0.000   0.000   0.002   0.008   0.000  -0.001
  0.002  -0.001  -0.003   2.590   0.000   0.002  -0.649   0.000   0.000   0.012  -0.004   0.000  -0.001
  0.000   0.000   0.000   0.000   2.598   0.000   0.000  -0.657  -0.004  -0.000   0.000  -0.000   0.000
  0.003  -0.000  -0.654   0.002  -0.000   0.195  -0.001   0.000   0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000   0.002  -0.649   0.000  -0.001   0.193   0.000   0.000  -0.003   0.001   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.657  -0.000   0.000   0.196   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.004   0.000   0.000   0.001   0.023   0.000   0.000  -0.002  -0.000
 -0.000  -0.000   0.002   0.012   0.000  -0.000  -0.003   0.000   0.000   0.006   0.003  -0.000  -0.000
 -0.001  -0.000   0.008  -0.004   0.000  -0.002   0.001   0.000  -0.000   0.003   0.023   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95235    -7.95235    -7.95235
  Ewald    -218.54139  -219.08251  -220.10005     0.00000    -0.01532     0.00000
  Hartree     7.00300     6.89583     6.89678    -0.00000     0.01715    -0.00000
  E(xc)     -80.03119   -80.03058   -80.05007    -0.00000     0.00034     0.00000
  Local     -96.57334   -95.91448   -95.70017    -0.00000    -0.05775     0.00000
  n-local   330.24587   330.19450   330.43706    -0.37209     0.00736    -1.75948
  augment   -68.28106   -68.28152   -68.36717     0.00000    -0.00458    -0.00000
  Kinetic   134.18326   134.25064   134.60872     0.76389     0.00721    -0.03747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05280     0.07955    -0.22725     0.00000    -0.04559     0.00000
  in kB       0.70544     1.06287    -3.03633     0.00000    -0.60919     0.00000
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.91
      direct lattice vectors                 reciprocal lattice vectors
     4.402149119  0.000000000  0.000000000     0.227161773  0.000000000  0.000000000
     0.000000000  4.362099188 -0.439429626     0.000000000  0.226909086 -0.023212045
     0.000000000  0.632293097  6.180974135     0.000000000  0.016131854  0.160136561

  length of vectors
     4.402149119  4.384176972  6.213230707     0.227161773  0.228093254  0.160947056


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E-13 -.116E+00 -.276E+00   -.659E-15 -.910E-01 0.353E+00   0.000E+00 0.277E+00 -.821E-01   -.327E-14 -.862E-04 -.149E-03
   -.179E-13 0.745E+00 -.320E+00   -.103E-14 -.127E+01 0.405E+00   0.000E+00 0.548E+00 -.785E-01   0.299E-14 0.314E-04 -.159E-03
   -.338E-13 -.745E+00 0.320E+00   -.365E-14 0.127E+01 -.405E+00   0.000E+00 -.548E+00 0.785E-01   -.314E-14 -.314E-04 0.159E-03
   -.180E-13 0.116E+00 0.276E+00   0.563E-14 0.910E-01 -.353E+00   0.000E+00 -.277E+00 0.821E-01   0.309E-14 0.862E-04 0.149E-03
 -----------------------------------------------------------------------------------------------
   -.102E-12 0.156E-05 0.152E-04   0.291E-15 -.749E-15 -.111E-15   0.000E+00 0.111E-15 0.000E+00   -.331E-15 0.169E-12 0.280E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30161      3.64693      4.31680        -0.000000      0.070347     -0.004594
      1.10054      1.47978      4.53010        -0.000000      0.022015      0.006203
      3.30161      3.51461      1.21144        -0.000000     -0.022015     -0.006203
      1.10054      1.34747      1.42475         0.000000     -0.070347      0.004594
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37325171 eV

  energy  without entropy=      -16.37913340  energy(sigma->0) =      -16.37521227
 
 d Force = 0.4701823E-03[ 0.454E-03, 0.486E-03]  d Energy = 0.6470463E-03-0.177E-03
 d Force =-0.8053707E-03[-0.112E-02,-0.493E-03]  d Ewald  = 0.5139840E-01-0.522E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000647  1 .order   -0.000646   -0.000688   -0.000603
  (g-gl).g = 0.167E-02      g.g   = 0.172E-02  gl.gl    = 0.165E-02
 g(Force)  = 0.594E-03   g(Stress)= 0.113E-02 ortho     = 0.496E-04
 gamma     =   1.01509
 trial     =   0.38839
 opt step  =   1.55355  (harmonic =   3.14911) maximal distance =0.01234785
 next E    =   -16.375394   (d E  =  -0.00279)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0168: real time    0.0168
     LOOP+:  cpu time    4.0416: real time    4.1011


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0086
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8902: real time    0.8919
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9049: real time    0.9121

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1262544E-02  (-0.6557281E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1829656 magnetization 

 Broyden mixing:
  rms(total) = 0.72197E-02    rms(broyden)= 0.72191E-02
  rms(prec ) = 0.12664E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95810348
  Ewald energy   TEWEN  =      -657.87575924
  -Hartree energ DENC   =       -20.80452331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50069249
  PAW double counting   =      1136.91612699     -921.28989782
  entropy T*S    EENTRO =         0.00678519
  eigenvalues    EBANDS =        38.32876638
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37451423 eV

  energy without entropy =      -16.38129941  energy(sigma->0) =      -16.37677596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9459: real time    0.9472
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9701

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.1842618E-03  (-0.2679560E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1825810 magnetization 

 Broyden mixing:
  rms(total) = 0.41822E-02    rms(broyden)= 0.41821E-02
  rms(prec ) = 0.77244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
  1.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95810348
  Ewald energy   TEWEN  =      -657.87575924
  -Hartree energ DENC   =       -20.79396036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49914590
  PAW double counting   =      1137.42343324     -921.79747207
  entropy T*S    EENTRO =         0.00678765
  eigenvalues    EBANDS =        38.31673813
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37469849 eV

  energy without entropy =      -16.38148614  energy(sigma->0) =      -16.37696104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9592: real time    0.9607
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9728: real time    0.9836

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.3442643E-04  (-0.8811668E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1828915 magnetization 

 Broyden mixing:
  rms(total) = 0.13513E-02    rms(broyden)= 0.13513E-02
  rms(prec ) = 0.23140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7016
  1.0540  2.3493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95810348
  Ewald energy   TEWEN  =      -657.87575924
  -Hartree energ DENC   =       -20.78186959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49693395
  PAW double counting   =      1138.22409132     -922.59826134
  entropy T*S    EENTRO =         0.00678776
  eigenvalues    EBANDS =        38.30260090
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37466406 eV

  energy without entropy =      -16.38145183  energy(sigma->0) =      -16.37692665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6879: real time    0.6888
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7018: real time    0.7120

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.6945379E-07  (-0.1006051E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1829971 magnetization 

 Broyden mixing:
  rms(total) = 0.39060E-03    rms(broyden)= 0.39060E-03
  rms(prec ) = 0.56195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7976
  1.0195  2.5839  1.7894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95810348
  Ewald energy   TEWEN  =      -657.87575924
  -Hartree energ DENC   =       -20.77770601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49604799
  PAW double counting   =      1138.34135193     -922.71580176
  entropy T*S    EENTRO =         0.00678798
  eigenvalues    EBANDS =        38.29783087
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37466413 eV

  energy without entropy =      -16.38145212  energy(sigma->0) =      -16.37692680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6292: real time    0.6306
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6340: real time    0.6439

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.3316775E-06  (-0.1708257E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1829971 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95810348
  Ewald energy   TEWEN  =      -657.87575924
  -Hartree energ DENC   =       -20.77770209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49591661
  PAW double counting   =      1138.16792373     -922.54264416
  entropy T*S    EENTRO =         0.00678836
  eigenvalues    EBANDS =        38.29796547
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37466447 eV

  energy without entropy =      -16.38145283  energy(sigma->0) =      -16.37692725


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8582       2 -85.8568       3 -85.8568       4 -85.8582
 
 
 
 E-fermi :   7.0563     XC(G=0):  -9.6063     alpha+bet :-11.9502


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2674      2.00000
      2      -2.8580      2.00000
      3      -0.3121      2.00000
      4       1.5461      2.00000
      5       2.4771      2.00000
      6       3.5640      2.00000
      7       3.6178      2.00000
      8       5.4467      2.00000
      9       5.4786      2.00000
     10       5.4992      2.00000
     11       9.2998     -0.00000
     12      10.3438     -0.00000
     13      10.3461     -0.00000
     14      10.3579     -0.00000
     15      11.7802     -0.00000
     16      11.9015     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1546      2.00000
      2      -2.7437      2.00000
      3      -0.7153      2.00000
      4       1.6539      2.00000
      5       1.9760      2.00000
      6       3.7337      2.00000
      7       3.8422      2.00000
      8       5.2794      2.00000
      9       5.5987      2.00000
     10       5.9106      2.00000
     11       9.5836     -0.00000
     12       9.6948     -0.00000
     13       9.7679     -0.00000
     14      10.4672     -0.00000
     15      11.5659     -0.00000
     16      11.7223     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8184      2.00000
      2      -2.4022      2.00000
      3      -1.6101      2.00000
      4       0.9540      2.00000
      5       1.9728      2.00000
      6       4.1338      2.00000
      7       4.4585      2.00000
      8       4.6981      2.00000
      9       6.0433      2.00000
     10       6.7305      2.04345
     11       8.2295     -0.00000
     12       8.4690     -0.00000
     13      10.2453     -0.00000
     14      10.7883     -0.00000
     15      10.7919     -0.00000
     16      11.0666     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2668      2.00000
      2      -2.6052      2.00000
      3      -1.8393      2.00000
      4      -0.1157      2.00000
      5       2.4861      2.00000
      6       3.9350      2.00000
      7       4.8110      2.00000
      8       5.2305      2.00000
      9       6.7595      2.05673
     10       6.9000      1.97030
     11       7.2408     -0.03032
     12       7.6211     -0.00048
     13       8.9075     -0.00000
     14       9.6531     -0.00000
     15      11.2963     -0.00000
     16      11.9892     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5170      2.00000
      2      -3.5170      2.00000
      3      -1.0678      2.00000
      4      -1.0678      2.00000
      5       3.1608      2.00000
      6       3.1608      2.00000
      7       5.7422      2.00000
      8       5.7422      2.00000
      9       6.1537      2.00000
     10       6.1537      2.00000
     11       7.7244     -0.00002
     12       7.7244     -0.00002
     13       8.5859     -0.00000
     14       8.5859     -0.00000
     15      11.9237     -0.00000
     16      11.9237     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1546      2.00000
      2      -2.7438      2.00000
      3      -0.7158      2.00000
      4       1.6539      2.00000
      5       1.9767      2.00000
      6       3.7034      2.00000
      7       3.8722      2.00000
      8       5.2795      2.00000
      9       5.6231      2.00000
     10       5.8865      2.00000
     11       9.5829     -0.00000
     12       9.6924     -0.00000
     13       9.7740     -0.00000
     14      10.4667     -0.00000
     15      11.5744     -0.00000
     16      11.5979     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0430      2.00000
      2      -2.6303      2.00000
      3      -0.9793      2.00000
      4       1.6733      2.00000
      5       1.7601      2.00000
      6       3.1499      2.00000
      7       4.7631      2.00000
      8       5.0804      2.00000
      9       5.1077      2.00000
     10       6.8346      2.06605
     11       8.1293     -0.00000
     12      10.1740     -0.00000
     13      10.2790     -0.00000
     14      10.5648     -0.00000
     15      10.5723     -0.00000
     16      11.0586     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7110      2.00000
      2      -2.2919      2.00000
      3      -1.6812      2.00000
      4       0.8896      2.00000
      5       2.0707      2.00000
      6       3.0600      2.00000
      7       4.6227      2.00000
      8       5.0578      2.00000
      9       5.7969      2.00000
     10       6.6388      2.01193
     11       7.9611     -0.00000
     12       8.8159     -0.00000
     13      10.0714     -0.00000
     14      10.7532     -0.00000
     15      10.8789     -0.00000
     16      11.3609     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2      -2.5734      2.00000
      3      -1.7365      2.00000
      4      -0.0729      2.00000
      5       2.5686      2.00000
      6       3.4686      2.00000
      7       3.9400      2.00000
      8       5.3243      2.00000
      9       5.5447      2.00000
     10       6.8075      2.07081
     11       7.4899     -0.00895
     12       8.9762     -0.00000
     13       9.0365     -0.00000
     14      10.9141     -0.00000
     15      11.1813     -0.00000
     16      11.3397     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4395      2.00000
      2      -3.4395      2.00000
      3      -0.9826      2.00000
      4      -0.9826      2.00000
      5       3.2154      2.00000
      6       3.2154      2.00000
      7       4.2503      2.00000
      8       4.2503      2.00000
      9       6.3814      2.00002
     10       6.3814      2.00002
     11       7.8552     -0.00000
     12       7.8552     -0.00000
     13      10.1000     -0.00000
     14      10.1000     -0.00000
     15      11.4175     -0.00000
     16      11.4175     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8186      2.00000
      2      -2.4025      2.00000
      3      -1.6110      2.00000
      4       0.9534      2.00000
      5       1.9727      2.00000
      6       4.1189      2.00000
      7       4.4785      2.00000
      8       4.6983      2.00000
      9       6.0531      2.00000
     10       6.7201      2.03877
     11       8.2257     -0.00000
     12       8.4772     -0.00000
     13      10.2427     -0.00000
     14      10.7857     -0.00000
     15      10.7948     -0.00000
     16      11.0688     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7112      2.00000
      2      -2.2921      2.00000
      3      -1.6818      2.00000
      4       0.8891      2.00000
      5       2.0706      2.00000
      6       3.0597      2.00000
      7       4.6228      2.00000
      8       5.0622      2.00000
      9       5.7975      2.00000
     10       6.6393      2.01204
     11       7.9600     -0.00000
     12       8.8174     -0.00000
     13      10.0716     -0.00000
     14      10.7387     -0.00000
     15      10.8766     -0.00000
     16      11.3625     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3940      2.00000
      2      -1.9685      2.00000
      3      -1.9653      2.00000
      4       0.5977      2.00000
      5       2.3563      2.00000
      6       2.3609      2.00000
      7       4.3480      2.00000
      8       4.3691      2.00000
      9       5.1109      2.00000
     10       7.2859     -0.06892
     11       7.2914     -0.07011
     12       9.4790     -0.00000
     13      10.0740     -0.00000
     14      11.1166     -0.00000
     15      11.1671     -0.00000
     16      12.2806     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8859      2.00000
      2      -2.5324      2.00000
      3      -1.4382      2.00000
      4      -0.0054      2.00000
      5       2.3247      2.00000
      6       2.8031      2.00000
      7       3.8316      2.00000
      8       3.9201      2.00000
      9       4.3632      2.00000
     10       5.9841      2.00000
     11       8.6251     -0.00000
     12       9.9376     -0.00000
     13      10.8157     -0.00000
     14      10.8404     -0.00000
     15      11.0007     -0.00000
     16      11.7877     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2318      2.00000
      2      -3.2318      2.00000
      3      -0.7514      2.00000
      4      -0.7514      2.00000
      5       2.8682      2.00000
      6       2.8682      2.00000
      7       3.3564      2.00000
      8       3.3564      2.00000
      9       4.9730      2.00000
     10       4.9730      2.00000
     11       9.8047     -0.00000
     12       9.8047     -0.00000
     13      10.3029     -0.00000
     14      10.3029     -0.00000
     15      11.9989     -0.00000
     16      11.9989     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2673      2.00000
      2      -2.6059      2.00000
      3      -1.8399      2.00000
      4      -0.1166      2.00000
      5       2.4859      2.00000
      6       3.9351      2.00000
      7       4.8016      2.00000
      8       5.2492      2.00000
      9       6.7578      2.05597
     10       6.8949      1.98367
     11       7.2535     -0.04731
     12       7.6219     -0.00047
     13       8.9009     -0.00000
     14       9.6600     -0.00000
     15      11.2843     -0.00000
     16      11.7861     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1693      2.00000
      2      -2.5740      2.00000
      3      -1.7371      2.00000
      4      -0.0737      2.00000
      5       2.5685      2.00000
      6       3.4694      2.00000
      7       3.9402      2.00000
      8       5.3256      2.00000
      9       5.5492      2.00000
     10       6.8078      2.07082
     11       7.4929     -0.00846
     12       8.9764     -0.00000
     13       9.0379     -0.00000
     14      10.8918     -0.00000
     15      11.1850     -0.00000
     16      11.3251     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8862      2.00000
      2      -2.5327      2.00000
      3      -1.4385      2.00000
      4      -0.0058      2.00000
      5       2.3252      2.00000
      6       2.8030      2.00000
      7       3.8322      2.00000
      8       3.9202      2.00000
      9       4.3643      2.00000
     10       5.9849      2.00000
     11       8.6263     -0.00000
     12       9.9338     -0.00000
     13      10.8167     -0.00000
     14      10.8421     -0.00000
     15      10.9922     -0.00000
     16      11.7975     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4585      2.00000
      2      -2.6351      2.00000
      3      -0.9823      2.00000
      4      -0.0950      2.00000
      5       1.7651      2.00000
      6       2.6541      2.00000
      7       3.1459      2.00000
      8       3.7754      2.00000
      9       3.7930      2.00000
     10       4.7643      2.00000
     11       9.4429     -0.00000
     12      10.0912     -0.00000
     13      10.2850     -0.00000
     14      11.9348     -0.00000
     15      12.0233     -0.00000
     16      12.4644     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9836      2.00000
      2      -2.9836      2.00000
      3      -0.4686      2.00000
      4      -0.4686      2.00000
      5       1.9076      2.00000
      6       1.9076      2.00000
      7       3.5132      2.00000
      8       3.5132      2.00000
      9       3.9581      2.00000
     10       3.9581      2.00000
     11       9.5142     -0.00000
     12       9.5142     -0.00000
     13      11.5372     -0.00000
     14      11.5372     -0.00000
     15      12.3558     -0.00000
     16      12.3558     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5339      2.00000
      2      -3.5013      2.00000
      3      -1.0864      2.00000
      4      -1.0509      2.00000
      5       3.1488      2.00000
      6       3.1727      2.00000
      7       5.7156      2.00000
      8       5.7564      2.00000
      9       6.1633      2.00000
     10       6.1758      2.00000
     11       7.6958     -0.00006
     12       7.7406     -0.00001
     13       8.5873     -0.00000
     14       8.5960     -0.00000
     15      11.8235     -0.00000
     16      11.8504     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4557      2.00000
      2      -3.4244      2.00000
      3      -1.0006      2.00000
      4      -0.9662      2.00000
      5       3.2040      2.00000
      6       3.2267      2.00000
      7       4.2374      2.00000
      8       4.2659      2.00000
      9       6.3694      2.00001
     10       6.4013      2.00004
     11       7.8443     -0.00000
     12       7.8666     -0.00000
     13      10.0942     -0.00000
     14      10.1130     -0.00000
     15      11.3649     -0.00000
     16      11.3877     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2457      2.00000
      2      -3.2188      2.00000
      3      -0.7670      2.00000
      4      -0.7369      2.00000
      5       2.8567      2.00000
      6       2.8813      2.00000
      7       3.3470      2.00000
      8       3.3657      2.00000
      9       4.9604      2.00000
     10       4.9881      2.00000
     11       9.7975     -0.00000
     12       9.8151     -0.00000
     13      10.2881     -0.00000
     14      10.3062     -0.00000
     15      11.9963     -0.00000
     16      12.0101     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9922      2.00000
      2      -2.9753      2.00000
      3      -0.4786      2.00000
      4      -0.4589      2.00000
      5       1.9000      2.00000
      6       1.9158      2.00000
      7       3.5076      2.00000
      8       3.5187      2.00000
      9       3.9493      2.00000
     10       3.9676      2.00000
     11       9.5080     -0.00000
     12       9.5187     -0.00000
     13      11.5332     -0.00000
     14      11.5421     -0.00000
     15      12.3511     -0.00000
     16      12.3634     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8634      2.00000
      2      -2.8634      2.00000
      3      -0.3288      2.00000
      4      -0.3288      2.00000
      5       1.5521      2.00000
      6       1.5521      2.00000
      7       3.5678      2.00000
      8       3.5678      2.00000
      9       3.5843      2.00000
     10       3.5843      2.00000
     11       9.2293     -0.00000
     12       9.2293     -0.00000
     13      12.3397     -0.00000
     14      12.3397     -0.00000
     15      12.4101     -0.00000
     16      12.4101     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1230      2.00000
      2      -3.2702      2.00000
      3      -0.1622      2.00000
      4       1.9166      2.00000
      5       2.2929      2.00000
      6       3.6986      2.00000
      7       3.7112      2.00000
      8       5.1890      2.00000
      9       5.2161      2.00000
     10       6.4464      2.00014
     11       8.7615     -0.00000
     12       9.4251     -0.00000
     13      10.4832     -0.00000
     14      10.4850     -0.00000
     15      11.3184     -0.00000
     16      12.0103     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0102      2.00000
      2      -3.1564      2.00000
      3      -0.5668      2.00000
      4       1.4546      2.00000
      5       2.4012      2.00000
      6       3.8448      2.00000
      7       3.9783      2.00000
      8       5.3382      2.00000
      9       5.5056      2.00000
     10       6.2894      2.00000
     11       8.8605     -0.00000
     12       9.7214     -0.00000
     13       9.8531     -0.00000
     14       9.8915     -0.00000
     15      11.2940     -0.00000
     16      11.5073     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6739      2.00000
      2      -2.8168      2.00000
      3      -1.4634      2.00000
      4       0.4834      2.00000
      5       2.7214      2.00000
      6       4.2521      2.00000
      7       4.5957      2.00000
      8       5.4296      2.00000
      9       5.7775      2.00000
     10       6.4942      2.00052
     11       8.3670     -0.00000
     12       8.5704     -0.00000
     13       9.2423     -0.00000
     14       9.9671     -0.00000
     15      10.4177     -0.00000
     16      11.1580     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1221      2.00000
      2      -2.4595      2.00000
      3      -2.2580      2.00000
      4      -0.5576      2.00000
      5       3.2372      2.00000
      6       4.6588      2.00000
      7       4.9797      2.00000
      8       5.3675      2.00000
      9       6.4868      2.00043
     10       7.0374      1.15866
     11       7.2668     -0.05956
     12       7.3720     -0.04812
     13       8.6144     -0.00000
     14       9.2549     -0.00000
     15       9.7573     -0.00000
     16      11.2113     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3719      2.00000
      2      -3.3719      2.00000
      3      -1.4945      2.00000
      4      -1.4945      2.00000
      5       3.9142      2.00000
      6       3.9142      2.00000
      7       5.8809      2.00000
      8       5.8809      2.00000
      9       6.2893      2.00000
     10       6.2893      2.00000
     11       7.4430     -0.01971
     12       7.4430     -0.01971
     13       8.1927     -0.00000
     14       8.1927     -0.00000
     15      10.4382     -0.00000
     16      10.4382     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0101      2.00000
      2      -3.1567      2.00000
      3      -0.5676      2.00000
      4       1.4553      2.00000
      5       2.4016      2.00000
      6       3.8383      2.00000
      7       3.9860      2.00000
      8       5.3591      2.00000
      9       5.4832      2.00000
     10       6.2898      2.00000
     11       8.8599     -0.00000
     12       9.7205     -0.00000
     13       9.8453     -0.00000
     14       9.9018     -0.00000
     15      11.2959     -0.00000
     16      11.5075     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8984      2.00000
      2      -3.0439      2.00000
      3      -0.8315      2.00000
      4       1.1694      2.00000
      5       2.5077      2.00000
      6       3.2698      2.00000
      7       4.7996      2.00000
      8       4.8976      2.00000
      9       5.8638      2.00000
     10       6.6659      2.01862
     11       8.2542     -0.00000
     12       8.9936     -0.00000
     13       9.9616     -0.00000
     14      10.2952     -0.00000
     15      10.7043     -0.00000
     16      11.4695     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5664      2.00000
      2      -2.7078      2.00000
      3      -1.5344      2.00000
      4       0.4171      2.00000
      5       2.8202      2.00000
      6       3.1852      2.00000
      7       4.7493      2.00000
      8       5.4381      2.00000
      9       5.9365      2.00000
     10       6.7747      2.06296
     11       7.6758     -0.00011
     12       8.4781     -0.00000
     13       9.3072     -0.00000
     14      10.2238     -0.00000
     15      11.2098     -0.00000
     16      11.5011     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0240      2.00000
      2      -2.4275      2.00000
      3      -2.1572      2.00000
      4      -0.5188      2.00000
      5       3.3203      2.00000
      6       3.5962      2.00000
      7       4.6849      2.00000
      8       5.2835      2.00000
      9       5.4628      2.00000
     10       6.9425      1.81115
     11       7.1642      0.21787
     12       8.6977     -0.00000
     13       9.0926     -0.00000
     14       9.8464     -0.00000
     15      10.8286     -0.00000
     16      11.1200     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2943      2.00000
      2      -3.2943      2.00000
      3      -1.4123      2.00000
      4      -1.4123      2.00000
      5       3.9594      2.00000
      6       3.9594      2.00000
      7       4.3994      2.00000
      8       4.3994      2.00000
      9       6.0733      2.00000
     10       6.0733      2.00000
     11       7.9875     -0.00000
     12       7.9875     -0.00000
     13       9.7364     -0.00000
     14       9.7364     -0.00000
     15      10.4868     -0.00000
     16      10.4868     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6739      2.00000
      2      -2.8176      2.00000
      3      -1.4647      2.00000
      4       0.4837      2.00000
      5       2.7222      2.00000
      6       4.2543      2.00000
      7       4.5967      2.00000
      8       5.4268      2.00000
      9       5.7852      2.00000
     10       6.4886      2.00045
     11       8.3626     -0.00000
     12       8.5798     -0.00000
     13       9.2396     -0.00000
     14       9.9538     -0.00000
     15      10.4336     -0.00000
     16      11.1781     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5664      2.00000
      2      -2.7083      2.00000
      3      -1.5354      2.00000
      4       0.4173      2.00000
      5       2.8206      2.00000
      6       3.1867      2.00000
      7       4.7510      2.00000
      8       5.4321      2.00000
      9       5.9418      2.00000
     10       6.7753      2.06320
     11       7.6753     -0.00011
     12       8.4797     -0.00000
     13       9.3040     -0.00000
     14      10.2230     -0.00000
     15      11.2112     -0.00000
     16      11.4782     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2491      2.00000
      2      -2.3849      2.00000
      3      -1.8218      2.00000
      4       0.1284      2.00000
      5       2.4840      2.00000
      6       3.1076      2.00000
      7       4.0589      2.00000
      8       5.1808      2.00000
      9       5.2498      2.00000
     10       6.9600      1.71955
     11       7.4200     -0.02746
     12       9.1728     -0.00000
     13       9.5934     -0.00000
     14      10.5928     -0.00000
     15      11.3074     -0.00000
     16      11.8672     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7407      2.00000
      2      -2.3862      2.00000
      3      -1.8646      2.00000
      4      -0.4607      2.00000
      5       2.4517      2.00000
      6       3.5463      2.00000
      7       3.9811      2.00000
      8       4.0469      2.00000
      9       4.7395      2.00000
     10       5.6689      2.00000
     11       8.7502     -0.00000
     12      10.0243     -0.00000
     13      10.4018     -0.00000
     14      10.5603     -0.00000
     15      10.9741     -0.00000
     16      11.4115     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0862      2.00000
      2      -3.0862      2.00000
      3      -1.1897      2.00000
      4      -1.1897      2.00000
      5       2.9970      2.00000
      6       2.9970      2.00000
      7       4.1031      2.00000
      8       4.1031      2.00000
      9       4.6994      2.00000
     10       4.6994      2.00000
     11       9.9000     -0.00000
     12       9.9000     -0.00000
     13      10.5379     -0.00000
     14      10.5379     -0.00000
     15      11.0950     -0.00000
     16      11.0950     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1223      2.00000
      2      -2.4607      2.00000
      3      -2.2593      2.00000
      4      -0.5573      2.00000
      5       3.2383      2.00000
      6       4.6777      2.00000
      7       4.9377      2.00000
      8       5.3994      2.00000
      9       6.4839      2.00040
     10       7.0314      1.20895
     11       7.2644     -0.05766
     12       7.3861     -0.04160
     13       8.6148     -0.00000
     14       9.2328     -0.00000
     15       9.7766     -0.00000
     16      11.2046     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0242      2.00000
      2      -2.4286      2.00000
      3      -2.1582      2.00000
      4      -0.5184      2.00000
      5       3.3211      2.00000
      6       3.5992      2.00000
      7       4.6810      2.00000
      8       5.2854      2.00000
      9       5.4643      2.00000
     10       6.9438      1.80467
     11       7.1665      0.20637
     12       8.6966     -0.00000
     13       9.0914     -0.00000
     14       9.8372     -0.00000
     15      10.8434     -0.00000
     16      11.1118     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7409      2.00000
      2      -2.3868      2.00000
      3      -1.8652      2.00000
      4      -0.4603      2.00000
      5       2.4531      2.00000
      6       3.5467      2.00000
      7       3.9818      2.00000
      8       4.0458      2.00000
      9       4.7390      2.00000
     10       5.6694      2.00000
     11       8.7511     -0.00000
     12      10.0202     -0.00000
     13      10.3617     -0.00000
     14      10.6069     -0.00000
     15      10.9733     -0.00000
     16      11.4147     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3128      2.00000
      2      -2.4887      2.00000
      3      -1.4193      2.00000
      4      -0.5542      2.00000
      5       1.8895      2.00000
      6       2.7833      2.00000
      7       3.4803      2.00000
      8       3.8931      2.00000
      9       4.4879      2.00000
     10       4.6027      2.00000
     11       9.9719     -0.00000
     12      10.2665     -0.00000
     13      10.3780     -0.00000
     14      10.9116     -0.00000
     15      11.2929     -0.00000
     16      12.0764     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8374      2.00000
      2      -2.8374      2.00000
      3      -0.9193      2.00000
      4      -0.9193      2.00000
      5       2.0353      2.00000
      6       2.0353      2.00000
      7       3.6396      2.00000
      8       3.6396      2.00000
      9       4.3296      2.00000
     10       4.3296      2.00000
     11      10.0289     -0.00000
     12      10.0289     -0.00000
     13      10.9134     -0.00000
     14      10.9134     -0.00000
     15      11.7182     -0.00000
     16      11.7182     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3889      2.00000
      2      -3.3563      2.00000
      3      -1.5126      2.00000
      4      -1.4780      2.00000
      5       3.9019      2.00000
      6       3.9270      2.00000
      7       5.8520      2.00000
      8       5.8929      2.00000
      9       6.3026      2.00000
     10       6.3150      2.00000
     11       7.4160     -0.02899
     12       7.4598     -0.01510
     13       8.1853     -0.00000
     14       8.1956     -0.00000
     15      10.4268     -0.00000
     16      10.4543     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3106      2.00000
      2      -3.2792      2.00000
      3      -1.4295      2.00000
      4      -1.3962      2.00000
      5       3.9481      2.00000
      6       3.9720      2.00000
      7       4.3859      2.00000
      8       4.4143      2.00000
      9       6.0596      2.00000
     10       6.0905      2.00000
     11       7.9764     -0.00000
     12       7.9985     -0.00000
     13       9.7178     -0.00000
     14       9.7385     -0.00000
     15      10.4870     -0.00000
     16      10.5128     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1002      2.00000
      2      -3.0732      2.00000
      3      -1.2044      2.00000
      4      -1.1754      2.00000
      5       2.9863      2.00000
      6       3.0110      2.00000
      7       4.0926      2.00000
      8       4.1109      2.00000
      9       4.6875      2.00000
     10       4.7124      2.00000
     11       9.8918     -0.00000
     12       9.9070     -0.00000
     13      10.5079     -0.00000
     14      10.5271     -0.00000
     15      11.1230     -0.00000
     16      11.1439     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8462      2.00000
      2      -2.8291      2.00000
      3      -0.9286      2.00000
      4      -0.9099      2.00000
      5       2.0280      2.00000
      6       2.0439      2.00000
      7       3.6308      2.00000
      8       3.6466      2.00000
      9       4.3247      2.00000
     10       4.3346      2.00000
     11      10.0215     -0.00000
     12      10.0328     -0.00000
     13      10.9118     -0.00000
     14      10.9230     -0.00000
     15      11.7150     -0.00000
     16      11.7218     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7170      2.00000
      2      -2.7170      2.00000
      3      -0.7860      2.00000
      4      -0.7860      2.00000
      5       1.6768      2.00000
      6       1.6768      2.00000
      7       3.2712      2.00000
      8       3.2712      2.00000
      9       4.3931      2.00000
     10       4.3931      2.00000
     11       9.7678     -0.00000
     12       9.7678     -0.00000
     13      10.9887     -0.00000
     14      10.9887     -0.00000
     15      12.4821     -0.00000
     16      12.4821     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1229      2.00000
      2      -2.4598      2.00000
      3      -2.2578      2.00000
      4      -0.5596      2.00000
      5       3.2356      2.00000
      6       4.6810      2.00000
      7       4.9371      2.00000
      8       5.3998      2.00000
      9       6.4852      2.00041
     10       7.0325      1.19993
     11       7.2658     -0.05881
     12       7.3869     -0.04124
     13       8.6126     -0.00000
     14       9.2309     -0.00000
     15       9.7809     -0.00000
     16      11.1987     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0248      2.00000
      2      -2.4278      2.00000
      3      -2.1568      2.00000
      4      -0.5205      2.00000
      5       3.3184      2.00000
      6       3.5984      2.00000
      7       4.6858      2.00000
      8       5.2856      2.00000
      9       5.4653      2.00000
     10       6.9432      1.80788
     11       7.1642      0.21796
     12       8.6985     -0.00000
     13       9.0919     -0.00000
     14       9.8429     -0.00000
     15      10.8404     -0.00000
     16      11.1082     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7414      2.00000
      2      -2.3862      2.00000
      3      -1.8639      2.00000
      4      -0.4619      2.00000
      5       2.4527      2.00000
      6       3.5448      2.00000
      7       3.9820      2.00000
      8       4.0473      2.00000
      9       4.7407      2.00000
     10       5.6674      2.00000
     11       8.7503     -0.00000
     12      10.0239     -0.00000
     13      10.3619     -0.00000
     14      10.6083     -0.00000
     15      10.9747     -0.00000
     16      11.4095     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3133      2.00000
      2      -2.4885      2.00000
      3      -1.4182      2.00000
      4      -0.5547      2.00000
      5       1.8896      2.00000
      6       2.7844      2.00000
      7       3.4799      2.00000
      8       3.8898      2.00000
      9       4.4872      2.00000
     10       4.6037      2.00000
     11       9.9727     -0.00000
     12      10.2686     -0.00000
     13      10.3773     -0.00000
     14      10.9171     -0.00000
     15      11.2901     -0.00000
     16      12.0761     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8376      2.00000
      2      -2.8376      2.00000
      3      -0.9188      2.00000
      4      -0.9188      2.00000
      5       2.0361      2.00000
      6       2.0361      2.00000
      7       3.6373      2.00000
      8       3.6373      2.00000
      9       4.3298      2.00000
     10       4.3298      2.00000
     11      10.0306     -0.00000
     12      10.0306     -0.00000
     13      10.9161     -0.00000
     14      10.9161     -0.00000
     15      11.7162     -0.00000
     16      11.7162     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6743      2.00000
      2      -2.8166      2.00000
      3      -1.4638      2.00000
      4       0.4813      2.00000
      5       2.7203      2.00000
      6       4.2539      2.00000
      7       4.5953      2.00000
      8       5.4330      2.00000
      9       5.7860      2.00000
     10       6.4885      2.00045
     11       8.3639     -0.00000
     12       8.5800     -0.00000
     13       9.2445     -0.00000
     14       9.9513     -0.00000
     15      10.4299     -0.00000
     16      11.1762     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5668      2.00000
      2      -2.7073      2.00000
      3      -1.5346      2.00000
      4       0.4153      2.00000
      5       2.8188      2.00000
      6       3.1864      2.00000
      7       4.7525      2.00000
      8       5.4338      2.00000
      9       5.9419      2.00000
     10       6.7765      2.06364
     11       7.6768     -0.00010
     12       8.4770     -0.00000
     13       9.3070     -0.00000
     14      10.2245     -0.00000
     15      11.2108     -0.00000
     16      11.4762     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2495      2.00000
      2      -2.3840      2.00000
      3      -1.8214      2.00000
      4       0.1273      2.00000
      5       2.4844      2.00000
      6       3.1058      2.00000
      7       4.0582      2.00000
      8       5.1825      2.00000
      9       5.2510      2.00000
     10       6.9572      1.73502
     11       7.4189     -0.02786
     12       9.1754     -0.00000
     13       9.5965     -0.00000
     14      10.5941     -0.00000
     15      11.3071     -0.00000
     16      11.8644     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7410      2.00000
      2      -2.3861      2.00000
      3      -1.8638      2.00000
      4      -0.4607      2.00000
      5       2.4527      2.00000
      6       3.5453      2.00000
      7       3.9816      2.00000
      8       4.0442      2.00000
      9       4.7407      2.00000
     10       5.6665      2.00000
     11       8.7488     -0.00000
     12      10.0269     -0.00000
     13      10.4048     -0.00000
     14      10.5628     -0.00000
     15      10.9722     -0.00000
     16      11.4128     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0864      2.00000
      2      -3.0864      2.00000
      3      -1.1892      2.00000
      4      -1.1892      2.00000
      5       2.9984      2.00000
      6       2.9984      2.00000
      7       4.1006      2.00000
      8       4.1006      2.00000
      9       4.6985      2.00000
     10       4.6985      2.00000
     11       9.8991     -0.00000
     12       9.8991     -0.00000
     13      10.5385     -0.00000
     14      10.5385     -0.00000
     15      11.0996     -0.00000
     16      11.0996     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0103      2.00000
      2      -3.1562      2.00000
      3      -0.5669      2.00000
      4       1.4535      2.00000
      5       2.4007      2.00000
      6       3.8381      2.00000
      7       3.9852      2.00000
      8       5.3595      2.00000
      9       5.4873      2.00000
     10       6.2895      2.00000
     11       8.8612     -0.00000
     12       9.7217     -0.00000
     13       9.8468     -0.00000
     14       9.9011     -0.00000
     15      11.2935     -0.00000
     16      11.5028     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8986      2.00000
      2      -3.0434      2.00000
      3      -0.8310      2.00000
      4       1.1681      2.00000
      5       2.5067      2.00000
      6       3.2701      2.00000
      7       4.7987      2.00000
      8       4.8965      2.00000
      9       5.8677      2.00000
     10       6.6661      2.01869
     11       8.2552     -0.00000
     12       8.9960     -0.00000
     13       9.9582     -0.00000
     14      10.2944     -0.00000
     15      10.7041     -0.00000
     16      11.4696     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5666      2.00000
      2      -2.7073      2.00000
      3      -1.5343      2.00000
      4       0.4167      2.00000
      5       2.8193      2.00000
      6       3.1863      2.00000
      7       4.7463      2.00000
      8       5.4397      2.00000
      9       5.9358      2.00000
     10       6.7761      2.06347
     11       7.6782     -0.00010
     12       8.4749     -0.00000
     13       9.3090     -0.00000
     14      10.2219     -0.00000
     15      11.2118     -0.00000
     16      11.5010     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0241      2.00000
      2      -2.4276      2.00000
      3      -2.1568      2.00000
      4      -0.5187      2.00000
      5       3.3195      2.00000
      6       3.5978      2.00000
      7       4.6829      2.00000
      8       5.2826      2.00000
      9       5.4642      2.00000
     10       6.9409      1.81850
     11       7.1611      0.23400
     12       8.7011     -0.00000
     13       9.0914     -0.00000
     14       9.8470     -0.00000
     15      10.8329     -0.00000
     16      11.1200     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2944      2.00000
      2      -3.2944      2.00000
      3      -1.4120      2.00000
      4      -1.4120      2.00000
      5       3.9592      2.00000
      6       3.9592      2.00000
      7       4.4001      2.00000
      8       4.4001      2.00000
      9       6.0706      2.00000
     10       6.0706      2.00000
     11       7.9858     -0.00000
     12       7.9858     -0.00000
     13       9.7403     -0.00000
     14       9.7403     -0.00000
     15      10.4875     -0.00000
     16      10.4875     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6986      2.00000
      2      -4.0341      2.00000
      3       0.2847      2.00000
      4       1.0104      2.00000
      5       4.0463      2.00000
      6       4.0742      2.00000
      7       4.0831      2.00000
      8       4.6270      2.00000
      9       4.6458      2.00000
     10       6.3038      2.00000
     11       8.3844     -0.00000
     12       9.8157     -0.00000
     13      10.4720     -0.00000
     14      10.6836     -0.00000
     15      10.8788     -0.00000
     16      10.8789     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5857      2.00000
      2      -3.9209      2.00000
      3      -0.1254      2.00000
      4       0.5850      2.00000
      5       4.1547      2.00000
      6       4.2137      2.00000
      7       4.3669      2.00000
      8       4.7739      2.00000
      9       4.9460      2.00000
     10       6.4109      2.00005
     11       8.1370     -0.00000
     12      10.1147     -0.00000
     13      10.2254     -0.00000
     14      10.2548     -0.00000
     15      10.4756     -0.00000
     16      10.6983     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2491      2.00000
      2      -3.5834      2.00000
      3      -1.0294      2.00000
      4      -0.3391      2.00000
      5       4.4747      2.00000
      6       4.6287      2.00000
      7       4.9760      2.00000
      8       5.2181      2.00000
      9       5.5692      2.00000
     10       6.7218      2.03951
     11       7.5138     -0.00567
     12       8.7613     -0.00000
     13       9.0613     -0.00000
     14       9.3555     -0.00000
     15       9.7031     -0.00000
     16       9.7142     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6965      2.00000
      2      -3.0288      2.00000
      3      -2.0301      2.00000
      4      -1.3520      2.00000
      5       4.9859      2.00000
      6       5.3023      2.00000
      7       5.7205      2.00000
      8       5.9388      2.00000
      9       6.1128      2.00000
     10       6.9428      1.80946
     11       7.1345      0.39052
     12       7.4326     -0.02298
     13       7.9497     -0.00000
     14       8.0356     -0.00000
     15       8.5182     -0.00000
     16       8.8785     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9450      2.00000
      2      -2.9450      2.00000
      3      -2.2737      2.00000
      4      -2.2737      2.00000
      5       5.6168      2.00000
      6       5.6168      2.00000
      7       6.2952      2.00000
      8       6.2952      2.00000
      9       6.6053      2.00645
     10       6.6053      2.00645
     11       6.8823      2.01171
     12       6.8823      2.01171
     13       7.4889     -0.00911
     14       7.4889     -0.00911
     15       8.0901     -0.00000
     16       8.0901     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5855      2.00000
      2      -3.9212      2.00000
      3      -0.1266      2.00000
      4       0.5855      2.00000
      5       4.1554      2.00000
      6       4.2234      2.00000
      7       4.3619      2.00000
      8       4.7868      2.00000
      9       4.9282      2.00000
     10       6.4100      2.00005
     11       8.1391     -0.00000
     12      10.1152     -0.00000
     13      10.2418     -0.00000
     14      10.2876     -0.00000
     15      10.4227     -0.00000
     16      10.6991     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4737      2.00000
      2      -3.8091      2.00000
      3      -0.3925      2.00000
      4       0.3135      2.00000
      5       3.6481      2.00000
      6       4.2177      2.00000
      7       4.2614      2.00000
      8       5.2770      2.00000
      9       5.8256      2.00000
     10       6.5122      2.00082
     11       7.9747     -0.00000
     12       8.6897     -0.00000
     13       9.3024     -0.00000
     14      10.2195     -0.00000
     15      10.6801     -0.00000
     16      11.1001     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1413      2.00000
      2      -3.4755      2.00000
      3      -1.1001      2.00000
      4      -0.4080      2.00000
      5       3.5696      2.00000
      6       4.1512      2.00000
      7       4.5720      2.00000
      8       6.3033      2.00000
      9       6.6994      2.03008
     10       6.7584      2.05627
     11       7.2683     -0.06059
     12       7.6126     -0.00060
     13       7.8346     -0.00000
     14       9.6633     -0.00000
     15      10.6228     -0.00000
     16      11.2163     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5980      2.00000
      2      -2.9299      2.00000
      3      -1.9974      2.00000
      4      -1.3174      2.00000
      5       3.9882      2.00000
      6       4.5766      2.00000
      7       5.0519      2.00000
      8       5.8567      2.00000
      9       6.5025      2.00064
     10       6.5146      2.00087
     11       7.3008     -0.07091
     12       7.3912     -0.03934
     13       8.0767     -0.00000
     14       8.9272     -0.00000
     15       9.5513     -0.00000
     16      10.1571     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8668      2.00000
      2      -2.8668      2.00000
      3      -2.1944      2.00000
      4      -2.1944      2.00000
      5       4.7667      2.00000
      6       4.7667      2.00000
      7       5.2955      2.00000
      8       5.2955      2.00000
      9       5.8796      2.00000
     10       5.8796      2.00000
     11       7.9252     -0.00000
     12       7.9252     -0.00000
     13       8.5605     -0.00000
     14       8.5605     -0.00000
     15       9.0674     -0.00000
     16       9.0674     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2489      2.00000
      2      -3.5842      2.00000
      3      -1.0312      2.00000
      4      -0.3388      2.00000
      5       4.4760      2.00000
      6       4.6410      2.00000
      7       4.9886      2.00000
      8       5.2073      2.00000
      9       5.5517      2.00000
     10       6.7202      2.03881
     11       7.5198     -0.00503
     12       8.7567     -0.00000
     13       9.0722     -0.00000
     14       9.3446     -0.00000
     15       9.7132     -0.00000
     16       9.7304     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1412      2.00000
      2      -3.4760      2.00000
      3      -1.1013      2.00000
      4      -0.4078      2.00000
      5       3.5725      2.00000
      6       4.1521      2.00000
      7       4.5726      2.00000
      8       6.2968      2.00000
      9       6.6981      2.02958
     10       6.7582      2.05614
     11       7.2684     -0.06066
     12       7.6183     -0.00052
     13       7.8343     -0.00000
     14       9.6745     -0.00000
     15      10.6215     -0.00000
     16      11.2219     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8233      2.00000
      2      -3.1563      2.00000
      3      -1.3876      2.00000
      4      -0.6953      2.00000
      5       2.8678      2.00000
      6       3.4503      2.00000
      7       4.8404      2.00000
      8       5.6449      2.00000
      9       6.3053      2.00000
     10       6.9334      1.85274
     11       7.1837      0.12802
     12       7.7556     -0.00001
     13       8.5988     -0.00000
     14       9.4633     -0.00000
     15      11.7055     -0.00000
     16      12.0518     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3137      2.00000
      2      -2.6433      2.00000
      3      -1.9542      2.00000
      4      -1.2694      2.00000
      5       2.8404      2.00000
      6       3.4312      2.00000
      7       4.3516      2.00000
      8       4.8870      2.00000
      9       5.4670      2.00000
     10       6.5297      2.00125
     11       7.6295     -0.00039
     12       8.6200     -0.00000
     13       9.4200     -0.00000
     14       9.8634     -0.00000
     15      11.3719     -0.00000
     16      11.9527     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6571      2.00000
      2      -2.6571      2.00000
      3      -1.9808      2.00000
      4      -1.9808      2.00000
      5       3.3922      2.00000
      6       3.3922      2.00000
      7       3.9876      2.00000
      8       3.9876      2.00000
      9       5.9588      2.00000
     10       5.9588      2.00000
     11       8.1940     -0.00000
     12       8.1940     -0.00000
     13      10.3984     -0.00000
     14      10.3984     -0.00000
     15      10.9832     -0.00000
     16      10.9832     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6965      2.00000
      2      -3.0302      2.00000
      3      -2.0317      2.00000
      4      -1.3516      2.00000
      5       4.9879      2.00000
      6       5.3268      2.00000
      7       5.7378      2.00000
      8       5.8976      2.00000
      9       6.0994      2.00000
     10       6.9551      1.74646
     11       7.1430      0.33716
     12       7.4242     -0.02592
     13       7.9571     -0.00000
     14       8.0095     -0.00000
     15       8.5425     -0.00000
     16       8.8926     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5981      2.00000
      2      -2.9310      2.00000
      3      -1.9989      2.00000
      4      -1.3169      2.00000
      5       3.9926      2.00000
      6       4.5771      2.00000
      7       5.0536      2.00000
      8       5.8581      2.00000
      9       6.4913      2.00048
     10       6.5167      2.00091
     11       7.3043     -0.07084
     12       7.3857     -0.04182
     13       8.0730     -0.00000
     14       8.9459     -0.00000
     15       9.5511     -0.00000
     16      10.1660     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3138      2.00000
      2      -2.6438      2.00000
      3      -1.9551      2.00000
      4      -1.2689      2.00000
      5       2.8423      2.00000
      6       3.4305      2.00000
      7       4.3525      2.00000
      8       4.8876      2.00000
      9       5.4672      2.00000
     10       6.5269      2.00117
     11       7.6278     -0.00041
     12       8.6165     -0.00000
     13       9.4221     -0.00000
     14       9.8747     -0.00000
     15      11.3714     -0.00000
     16      11.9614     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8839      2.00000
      2      -2.2088      2.00000
      3      -2.0559      2.00000
      4      -1.3681      2.00000
      5       2.2756      2.00000
      6       2.8630      2.00000
      7       3.1792      2.00000
      8       3.7758      2.00000
      9       5.7486      2.00000
     10       6.4182      2.00006
     11       7.9954     -0.00000
     12       8.6650     -0.00000
     13      10.9102     -0.00000
     14      11.5036     -0.00000
     15      11.5441     -0.00000
     16      12.2418     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4060      2.00000
      2      -2.4060      2.00000
      3      -1.7236      2.00000
      4      -1.7236      2.00000
      5       2.4254      2.00000
      6       2.4254      2.00000
      7       3.0188      2.00000
      8       3.0188      2.00000
      9       6.1307      2.00000
     10       6.1307      2.00000
     11       8.3896     -0.00000
     12       8.3896     -0.00000
     13      11.6272     -0.00000
     14      11.6272     -0.00000
     15      12.1082     -0.00000
     16      12.1082     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9621      2.00000
      2      -2.9292      2.00000
      3      -2.2911      2.00000
      4      -2.2577      2.00000
      5       5.6156      2.00000
      6       5.6406      2.00000
      7       6.2430      2.00000
      8       6.2843      2.00000
      9       6.6653      2.01845
     10       6.6745      2.02121
     11       6.8204      2.07023
     12       6.8628      2.04280
     13       7.4617     -0.01464
     14       7.4716     -0.01237
     15       8.1067     -0.00000
     16       8.1311     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8833      2.00000
      2      -2.8517      2.00000
      3      -2.2109      2.00000
      4      -2.1787      2.00000
      5       4.7572      2.00000
      6       4.7858      2.00000
      7       5.2865      2.00000
      8       5.3051      2.00000
      9       5.8694      2.00000
     10       5.8827      2.00000
     11       7.9091     -0.00000
     12       7.9233     -0.00000
     13       8.5566     -0.00000
     14       8.5686     -0.00000
     15       9.0722     -0.00000
     16       9.0936     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6713      2.00000
      2      -2.6441      2.00000
      3      -1.9948      2.00000
      4      -1.9670      2.00000
      5       3.3819      2.00000
      6       3.4068      2.00000
      7       3.9748      2.00000
      8       3.9995      2.00000
      9       5.9475      2.00000
     10       5.9674      2.00000
     11       8.1821     -0.00000
     12       8.2028     -0.00000
     13      10.3918     -0.00000
     14      10.4084     -0.00000
     15      10.9840     -0.00000
     16      11.0015     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4150      2.00000
      2      -2.3978      2.00000
      3      -1.7323      2.00000
      4      -1.7146      2.00000
      5       2.4183      2.00000
      6       2.4343      2.00000
      7       3.0100      2.00000
      8       3.0263      2.00000
      9       6.1240      2.00000
     10       6.1362      2.00000
     11       8.3833     -0.00000
     12       8.3961     -0.00000
     13      11.6243     -0.00000
     14      11.6365     -0.00000
     15      12.1052     -0.00000
     16      12.1131     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2844      2.00000
      2      -2.2844      2.00000
      3      -1.5979      2.00000
      4      -1.5979      2.00000
      5       2.0636      2.00000
      6       2.0636      2.00000
      7       2.6518      2.00000
      8       2.6518      2.00000
      9       6.2116      2.00000
     10       6.2116      2.00000
     11       8.4773     -0.00000
     12       8.4773     -0.00000
     13      11.3425     -0.00000
     14      11.3425     -0.00000
     15      12.8847      0.00000
     16      12.8847      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6976      2.00000
      2      -3.0286      2.00000
      3      -2.0300      2.00000
      4      -1.3540      2.00000
      5       4.9839      2.00000
      6       5.3255      2.00000
      7       5.7342      2.00000
      8       5.8992      2.00000
      9       6.1066      2.00000
     10       6.9580      1.73062
     11       7.1458      0.31969
     12       7.4262     -0.02518
     13       7.9621     -0.00000
     14       8.0069     -0.00000
     15       8.5386     -0.00000
     16       8.8857     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5993      2.00000
      2      -2.9294      2.00000
      3      -1.9972      2.00000
      4      -1.3192      2.00000
      5       3.9914      2.00000
      6       4.5789      2.00000
      7       5.0501      2.00000
      8       5.8588      2.00000
      9       6.4945      2.00052
     10       6.5158      2.00089
     11       7.3043     -0.07084
     12       7.3903     -0.03972
     13       8.0740     -0.00000
     14       8.9399     -0.00000
     15       9.5538     -0.00000
     16      10.1629     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3148      2.00000
      2      -2.6424      2.00000
      3      -1.9539      2.00000
      4      -1.2706      2.00000
      5       2.8417      2.00000
      6       3.4314      2.00000
      7       4.3551      2.00000
      8       4.8834      2.00000
      9       5.4645      2.00000
     10       6.5306      2.00128
     11       7.6321     -0.00036
     12       8.6143     -0.00000
     13       9.4166     -0.00000
     14       9.8788     -0.00000
     15      11.3733     -0.00000
     16      11.9575     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8847      2.00000
      2      -2.2076      2.00000
      3      -2.0555      2.00000
      4      -1.3686      2.00000
      5       2.2760      2.00000
      6       2.8625      2.00000
      7       3.1811      2.00000
      8       3.7732      2.00000
      9       5.7460      2.00000
     10       6.4196      2.00006
     11       7.9987     -0.00000
     12       8.6636     -0.00000
     13      10.9069     -0.00000
     14      11.5072     -0.00000
     15      11.5460     -0.00000
     16      12.2479     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4064      2.00000
      2      -2.4064      2.00000
      3      -1.7231      2.00000
      4      -1.7231      2.00000
      5       2.4267      2.00000
      6       2.4267      2.00000
      7       3.0170      2.00000
      8       3.0170      2.00000
      9       6.1298      2.00000
     10       6.1298      2.00000
     11       8.3909     -0.00000
     12       8.3909     -0.00000
     13      11.6316     -0.00000
     14      11.6316     -0.00000
     15      12.1052     -0.00000
     16      12.1052     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2497      2.00000
      2      -3.5831      2.00000
      3      -1.0294      2.00000
      4      -0.3412      2.00000
      5       4.4732      2.00000
      6       4.6402      2.00000
      7       4.9867      2.00000
      8       5.2084      2.00000
      9       5.5547      2.00000
     10       6.7233      2.04022
     11       7.5246     -0.00456
     12       8.7590     -0.00000
     13       9.0754     -0.00000
     14       9.3416     -0.00000
     15       9.7095     -0.00000
     16       9.7239     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1420      2.00000
      2      -3.4749      2.00000
      3      -1.0998      2.00000
      4      -0.4099      2.00000
      5       3.5720      2.00000
      6       4.1528      2.00000
      7       4.5699      2.00000
      8       6.2939      2.00000
      9       6.7029      2.03147
     10       6.7602      2.05705
     11       7.2726     -0.06329
     12       7.6217     -0.00048
     13       7.8304     -0.00000
     14       9.6690     -0.00000
     15      10.6236     -0.00000
     16      11.2191     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8240      2.00000
      2      -3.1553      2.00000
      3      -1.3868      2.00000
      4      -0.6963      2.00000
      5       2.8684      2.00000
      6       3.4494      2.00000
      7       4.8383      2.00000
      8       5.6460      2.00000
      9       6.3029      2.00000
     10       6.9355      1.84350
     11       7.1867      0.11577
     12       7.7548     -0.00001
     13       8.6008     -0.00000
     14       9.4604     -0.00000
     15      11.7050     -0.00000
     16      12.0540     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3143      2.00000
      2      -2.6424      2.00000
      3      -1.9542      2.00000
      4      -1.2694      2.00000
      5       2.8420      2.00000
      6       3.4289      2.00000
      7       4.3546      2.00000
      8       4.8825      2.00000
      9       5.4655      2.00000
     10       6.5300      2.00126
     11       7.6322     -0.00036
     12       8.6200     -0.00000
     13       9.4159     -0.00000
     14       9.8681     -0.00000
     15      11.3687     -0.00000
     16      11.9576     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6576      2.00000
      2      -2.6576      2.00000
      3      -1.9802      2.00000
      4      -1.9802      2.00000
      5       3.3945      2.00000
      6       3.3945      2.00000
      7       3.9845      2.00000
      8       3.9845      2.00000
      9       5.9576      2.00000
     10       5.9576      2.00000
     11       8.1957     -0.00000
     12       8.1957     -0.00000
     13      10.3946     -0.00000
     14      10.3946     -0.00000
     15      10.9880     -0.00000
     16      10.9880     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5859      2.00000
      2      -3.9207      2.00000
      3      -0.1253      2.00000
      4       0.5836      2.00000
      5       4.1540      2.00000
      6       4.2230      2.00000
      7       4.3606      2.00000
      8       4.7874      2.00000
      9       4.9300      2.00000
     10       6.4117      2.00005
     11       8.1423     -0.00000
     12      10.1173     -0.00000
     13      10.2439     -0.00000
     14      10.2855     -0.00000
     15      10.4193     -0.00000
     16      10.6962     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4742      2.00000
      2      -3.8086      2.00000
      3      -0.3915      2.00000
      4       0.3122      2.00000
      5       3.6488      2.00000
      6       4.2169      2.00000
      7       4.2600      2.00000
      8       5.2749      2.00000
      9       5.8285      2.00000
     10       6.5138      2.00085
     11       7.9771     -0.00000
     12       8.6928     -0.00000
     13       9.2985     -0.00000
     14      10.2164     -0.00000
     15      10.6784     -0.00000
     16      11.0997     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1417      2.00000
      2      -3.4750      2.00000
      3      -1.0998      2.00000
      4      -0.4084      2.00000
      5       3.5715      2.00000
      6       4.1487      2.00000
      7       4.5707      2.00000
      8       6.2997      2.00000
      9       6.7037      2.03180
     10       6.7592      2.05661
     11       7.2725     -0.06328
     12       7.6140     -0.00058
     13       7.8301     -0.00000
     14       9.6619     -0.00000
     15      10.6197     -0.00000
     16      11.2202     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5984      2.00000
      2      -2.9295      2.00000
      3      -1.9974      2.00000
      4      -1.3173      2.00000
      5       3.9909      2.00000
      6       4.5730      2.00000
      7       5.0512      2.00000
      8       5.8582      2.00000
      9       6.4995      2.00059
     10       6.5148      2.00087
     11       7.2990     -0.07088
     12       7.3926     -0.03872
     13       8.0798     -0.00000
     14       8.9273     -0.00000
     15       9.5475     -0.00000
     16      10.1619     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8670      2.00000
      2      -2.8670      2.00000
      3      -2.1940      2.00000
      4      -2.1940      2.00000
      5       4.7701      2.00000
      6       4.7701      2.00000
      7       5.2908      2.00000
      8       5.2908      2.00000
      9       5.8792      2.00000
     10       5.8792      2.00000
     11       7.9262     -0.00000
     12       7.9262     -0.00000
     13       8.5566     -0.00000
     14       8.5566     -0.00000
     15       9.0724     -0.00000
     16       9.0724     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.633 -67.072   0.002  -0.000  -0.000   0.002  -0.001  -0.000
-67.072 115.929  -0.003   0.001   0.000  -0.004   0.001   0.000
  0.002  -0.003   9.161  -0.000  -0.000  14.589  -0.000  -0.000
 -0.000   0.001  -0.000   9.161  -0.000  -0.000  14.589  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589
  0.002  -0.004  14.589  -0.000  -0.000  23.242  -0.000  -0.000
 -0.001   0.001  -0.000  14.589  -0.000  -0.000  23.241  -0.000
 -0.000   0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.242
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.010   0.002   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.002  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.010   0.002   2.596  -0.004   0.000  -0.656   0.002   0.000   0.000   0.002   0.006  -0.000  -0.002
  0.002  -0.001  -0.004   2.600   0.000   0.002  -0.653  -0.000   0.000   0.012  -0.003   0.000  -0.001
  0.000   0.000   0.000   0.000   2.595   0.000   0.000  -0.655  -0.001   0.000   0.000  -0.000   0.000
  0.003  -0.001  -0.656   0.002   0.000   0.196  -0.001   0.000   0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000   0.002  -0.653   0.000  -0.001   0.195   0.000   0.000  -0.003   0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.655   0.000   0.000   0.195   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.023  -0.000  -0.000  -0.002  -0.000
 -0.000  -0.000   0.002   0.012   0.000  -0.000  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.006  -0.003   0.000  -0.002   0.001   0.000  -0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0347: real time    0.0347
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95810    -7.95810    -7.95810
  Ewald    -219.33877  -219.20231  -219.33565    -0.00000    -0.06543    -0.00000
  Hartree     6.87279     6.88223     7.02283    -0.00000     0.00671    -0.00000
  E(xc)     -80.04077   -80.03664   -80.06668    -0.00000    -0.00287     0.00000
  Local     -95.72417   -95.80809   -96.52609     0.00000    -0.01107    -0.00000
  n-local   330.22118   330.18550   330.54035    -0.39071     0.02863    -1.78745
  augment   -68.28176   -68.26382   -68.35995    -0.00000    -0.01279    -0.00000
  Kinetic   134.32431   134.19760   134.59538     0.74936     0.05809    -0.01782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07471    -0.00362    -0.08792     0.00000     0.00127     0.00000
  in kB       0.99887    -0.04843    -1.17549     0.00000     0.01699     0.00000
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.83
      direct lattice vectors                 reciprocal lattice vectors
     4.393827409  0.000000000  0.000000000     0.227592007  0.000000000  0.000000000
     0.000000000  4.372502972 -0.445010038     0.000000000  0.226369022 -0.022922579
     0.000000000  0.625138015  6.173471147     0.000000000  0.016317641  0.160331068

  length of vectors
     4.393827409  4.395090008  6.205041784     0.227592007  0.227526655  0.161159290


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.312E-13 0.127E+00 -.165E+00   0.106E-14 -.416E+00 0.225E+00   0.000E+00 0.342E+00 -.639E-01   -.126E-14 0.215E-04 -.292E-03
   -.174E-13 0.493E+00 -.165E+00   -.116E-14 -.915E+00 0.217E+00   0.867E-18 0.456E+00 -.486E-01   0.137E-14 -.661E-04 -.283E-03
   -.315E-13 -.493E+00 0.165E+00   -.106E-14 0.915E+00 -.217E+00   -.867E-18 -.456E+00 0.486E-01   -.134E-14 0.661E-04 0.283E-03
   -.163E-13 -.127E+00 0.165E+00   0.166E-14 0.416E+00 -.225E+00   0.000E+00 -.342E+00 0.639E-01   0.118E-14 -.215E-04 0.292E-03
 -----------------------------------------------------------------------------------------------
   -.964E-13 0.154E-05 0.152E-04   0.506E-15 0.722E-15 0.000E+00   0.000E+00 0.555E-16 0.139E-16   -.554E-16 0.244E-11 0.286E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29537      3.65841      4.30672         0.000000      0.053328     -0.004724
      1.09846      1.47773      4.52433         0.000000      0.033670      0.002406
      3.29537      3.51991      1.20413         0.000000     -0.033670     -0.002406
      1.09846      1.33923      1.42175         0.000000     -0.053328      0.004724
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37466447 eV

  energy  without entropy=      -16.38145283  energy(sigma->0) =      -16.37692725
 
 d Force = 0.1212183E-02[ 0.106E-02, 0.136E-02]  d Energy = 0.1412756E-02-0.201E-03
 d Force =-0.6215694E-02[-0.907E-02,-0.336E-02]  d Ewald  = 0.1527837E+00-0.159E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.3699: real time    4.4297


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0050: real time    0.0067
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8874: real time    0.8903
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9041: real time    0.9087

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.3053650E-03  (-0.2625695E-01)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1821095 magnetization 

 Broyden mixing:
  rms(total) = 0.14520E-01    rms(broyden)= 0.14518E-01
  rms(prec ) = 0.25404E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96995776
  Ewald energy   TEWEN  =      -658.17437198
  -Hartree energ DENC   =       -20.80704853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48965573
  PAW double counting   =      1138.11346198     -922.48822970
  entropy T*S    EENTRO =         0.00758676
  eigenvalues    EBANDS =        38.63107265
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37435877 eV

  energy without entropy =      -16.38194553  energy(sigma->0) =      -16.37688769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0125
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9425: real time    0.9449
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9562: real time    0.9689

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.7417390E-03  (-0.1078169E-02)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1815175 magnetization 

 Broyden mixing:
  rms(total) = 0.83691E-02    rms(broyden)= 0.83690E-02
  rms(prec ) = 0.15515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  1.4733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96995776
  Ewald energy   TEWEN  =      -658.17437198
  -Hartree energ DENC   =       -20.78495466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48654400
  PAW double counting   =      1139.54594317     -923.92131721
  entropy T*S    EENTRO =         0.00758905
  eigenvalues    EBANDS =        38.60572933
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37510051 eV

  energy without entropy =      -16.38268956  energy(sigma->0) =      -16.37763019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9704: real time    0.9737
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9969

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.1450043E-03  (-0.3585850E-04)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1821300 magnetization 

 Broyden mixing:
  rms(total) = 0.26560E-02    rms(broyden)= 0.26560E-02
  rms(prec ) = 0.45541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7067
  1.0610  2.3525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96995776
  Ewald energy   TEWEN  =      -658.17437198
  -Hartree energ DENC   =       -20.76027300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48216362
  PAW double counting   =      1141.08487966     -925.46067914
  entropy T*S    EENTRO =         0.00758825
  eigenvalues    EBANDS =        38.57723853
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37495550 eV

  energy without entropy =      -16.38254376  energy(sigma->0) =      -16.37748492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9323: real time    0.9374
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9461: real time    0.9611

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.3126929E-06  (-0.4529007E-05)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1824011 magnetization 

 Broyden mixing:
  rms(total) = 0.86884E-03    rms(broyden)= 0.86883E-03
  rms(prec ) = 0.11939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8038
  1.0135  2.5203  1.8775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96995776
  Ewald energy   TEWEN  =      -658.17437198
  -Hartree energ DENC   =       -20.75189075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48045596
  PAW double counting   =      1141.25499644     -925.63140094
  entropy T*S    EENTRO =         0.00758809
  eigenvalues    EBANDS =        38.56775412
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37495519 eV

  energy without entropy =      -16.38254328  energy(sigma->0) =      -16.37748455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6625: real time    0.6647
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6672: real time    0.6785

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.5991139E-06  (-0.2714282E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1824011 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96995776
  Ewald energy   TEWEN  =      -658.17437198
  -Hartree energ DENC   =       -20.75185165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48031064
  PAW double counting   =      1140.73318145     -925.11017178
  entropy T*S    EENTRO =         0.00758910
  eigenvalues    EBANDS =        38.56815392
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37495579 eV

  energy without entropy =      -16.38254489  energy(sigma->0) =      -16.37748549


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8383       2 -85.8405       3 -85.8405       4 -85.8383
 
 
 
 E-fermi :   7.0738     XC(G=0):  -9.6122     alpha+bet :-11.9680


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2609      2.00000
      2      -2.8172      2.00000
      3      -0.3269      2.00000
      4       1.5472      2.00000
      5       2.5113      2.00000
      6       3.5664      2.00000
      7       3.6203      2.00000
      8       5.4240      2.00000
      9       5.4884      2.00000
     10       5.5600      2.00000
     11       9.3027     -0.00000
     12      10.3121     -0.00000
     13      10.3552     -0.00000
     14      10.4447     -0.00000
     15      11.7612     -0.00000
     16      11.9415     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1475      2.00000
      2      -2.7022      2.00000
      3      -0.7192      2.00000
      4       1.6555      2.00000
      5       2.0200      2.00000
      6       3.6863      2.00000
      7       3.8744      2.00000
      8       5.2604      2.00000
      9       5.5896      2.00000
     10       5.9667      2.00000
     11       9.5803     -0.00000
     12       9.6595     -0.00000
     13       9.7921     -0.00000
     14      10.5540     -0.00000
     15      11.6002     -0.00000
     16      11.7544     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8097      2.00000
      2      -2.3587      2.00000
      3      -1.6011      2.00000
      4       1.0061      2.00000
      5       1.9754      2.00000
      6       4.0911      2.00000
      7       4.4520      2.00000
      8       4.6917      2.00000
      9       6.0325      2.00000
     10       6.7502      2.04450
     11       8.2172     -0.00000
     12       8.4273     -0.00000
     13      10.2619     -0.00000
     14      10.7796     -0.00000
     15      10.8779     -0.00000
     16      11.1234     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2558      2.00000
      2      -2.5917      2.00000
      3      -1.7928      2.00000
      4      -0.0631      2.00000
      5       2.4898      2.00000
      6       3.9362      2.00000
      7       4.7734      2.00000
      8       5.1985      2.00000
      9       6.7499      2.04435
     10       6.8779      2.04575
     11       7.1954      0.15279
     12       7.6160     -0.00086
     13       8.9124     -0.00000
     14       9.6357     -0.00000
     15      11.3903     -0.00000
     16      11.9640     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5038      2.00000
      2      -3.5038      2.00000
      3      -1.0179      2.00000
      4      -1.0179      2.00000
      5       3.1647      2.00000
      6       3.1647      2.00000
      7       5.7099      2.00000
      8       5.7099      2.00000
      9       6.1118      2.00000
     10       6.1118      2.00000
     11       7.7193     -0.00005
     12       7.7193     -0.00005
     13       8.5708     -0.00000
     14       8.5708     -0.00000
     15      12.0251     -0.00000
     16      12.0251     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1492      2.00000
      2      -2.7040      2.00000
      3      -0.7344      2.00000
      4       1.6539      2.00000
      5       2.0009      2.00000
      6       3.7584      2.00000
      7       3.8420      2.00000
      8       5.2541      2.00000
      9       5.7031      2.00000
     10       5.8968      2.00000
     11       9.5690     -0.00000
     12       9.6922     -0.00000
     13       9.7798     -0.00000
     14      10.5521     -0.00000
     15      11.5914     -0.00000
     16      11.6102     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0370      2.00000
      2      -2.5898      2.00000
      3      -0.9891      2.00000
      4       1.7084      2.00000
      5       1.7603      2.00000
      6       3.1539      2.00000
      7       4.7622      2.00000
      8       5.0787      2.00000
      9       5.1250      2.00000
     10       6.8658      2.05760
     11       8.1255     -0.00000
     12      10.1766     -0.00000
     13      10.3050     -0.00000
     14      10.5536     -0.00000
     15      10.6589     -0.00000
     16      11.0818     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7035      2.00000
      2      -2.2495      2.00000
      3      -1.6769      2.00000
      4       0.9372      2.00000
      5       2.0720      2.00000
      6       3.0472      2.00000
      7       4.6130      2.00000
      8       5.0732      2.00000
      9       5.7726      2.00000
     10       6.6277      2.00708
     11       7.9692     -0.00000
     12       8.8345     -0.00000
     13      10.0326     -0.00000
     14      10.7627     -0.00000
     15      10.9685     -0.00000
     16      11.4040     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1591      2.00000
      2      -2.5624      2.00000
      3      -1.6911      2.00000
      4      -0.0223      2.00000
      5       2.5709      2.00000
      6       3.4476      2.00000
      7       3.9389      2.00000
      8       5.3058      2.00000
      9       5.5515      2.00000
     10       6.7642      2.05098
     11       7.5004     -0.01016
     12       8.9263     -0.00000
     13       9.0247     -0.00000
     14      10.9155     -0.00000
     15      11.1621     -0.00000
     16      11.4356     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4280      2.00000
      2      -3.4280      2.00000
      3      -0.9340      2.00000
      4      -0.9340      2.00000
      5       3.2176      2.00000
      6       3.2176      2.00000
      7       4.2283      2.00000
      8       4.2283      2.00000
      9       6.3879      2.00001
     10       6.3879      2.00001
     11       7.8036     -0.00000
     12       7.8036     -0.00000
     13      10.0785     -0.00000
     14      10.0785     -0.00000
     15      11.4395     -0.00000
     16      11.4395     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8164      2.00000
      2      -2.3657      2.00000
      3      -1.6308      2.00000
      4       0.9717      2.00000
      5       1.9692      2.00000
      6       4.1697      2.00000
      7       4.4832      2.00000
      8       4.6730      2.00000
      9       6.1290      2.00000
     10       6.7606      2.04930
     11       8.2324     -0.00000
     12       8.5081     -0.00000
     13      10.2761     -0.00000
     14      10.8574     -0.00000
     15      10.8703     -0.00000
     16      11.0189     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7085      2.00000
      2      -2.2547      2.00000
      3      -1.6977      2.00000
      4       0.9129      2.00000
      5       2.0675      2.00000
      6       3.0828      2.00000
      7       4.6002      2.00000
      8       5.1176      2.00000
      9       5.8141      2.00000
     10       6.6495      2.01059
     11       8.0065     -0.00000
     12       8.8554     -0.00000
     13      10.0908     -0.00000
     14      10.7785     -0.00000
     15      10.9626     -0.00000
     16      11.3264     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3898      2.00000
      2      -1.9738      2.00000
      3      -1.9259      2.00000
      4       0.6346      2.00000
      5       2.3540      2.00000
      6       2.3673      2.00000
      7       4.3458      2.00000
      8       4.3936      2.00000
      9       5.1127      2.00000
     10       7.2792     -0.05541
     11       7.3203     -0.07090
     12       9.5037     -0.00000
     13      10.1006     -0.00000
     14      11.1506     -0.00000
     15      11.2101     -0.00000
     16      12.2840     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8798      2.00000
      2      -2.5285      2.00000
      3      -1.3958      2.00000
      4       0.0395      2.00000
      5       2.3198      2.00000
      6       2.8015      2.00000
      7       3.8270      2.00000
      8       3.9129      2.00000
      9       4.3871      2.00000
     10       6.0075      2.00000
     11       8.5868     -0.00000
     12       9.9538     -0.00000
     13      10.7632     -0.00000
     14      10.8355     -0.00000
     15      11.0426     -0.00000
     16      11.8311     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2249      2.00000
      2      -3.2249      2.00000
      3      -0.7063      2.00000
      4      -0.7063      2.00000
      5       2.8605      2.00000
      6       2.8605      2.00000
      7       3.3539      2.00000
      8       3.3539      2.00000
      9       4.9933      2.00000
     10       4.9933      2.00000
     11       9.7492     -0.00000
     12       9.7492     -0.00000
     13      10.3181     -0.00000
     14      10.3181     -0.00000
     15      11.9769     -0.00000
     16      11.9769     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2703      2.00000
      2      -2.6212      2.00000
      3      -1.8081      2.00000
      4      -0.0954      2.00000
      5       2.4770      2.00000
      6       3.9137      2.00000
      7       4.8453      2.00000
      8       5.2776      2.00000
      9       6.8265      2.07088
     10       6.9176      1.96993
     11       7.2922     -0.06445
     12       7.6843     -0.00014
     13       8.9493     -0.00000
     14       9.7311     -0.00000
     15      11.3690     -0.00000
     16      11.8619     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1718      2.00000
      2      -2.5878      2.00000
      3      -1.7045      2.00000
      4      -0.0504      2.00000
      5       2.5599      2.00000
      6       3.4997      2.00000
      7       3.9200      2.00000
      8       5.3468      2.00000
      9       5.6091      2.00000
     10       6.8420      2.06946
     11       7.5417     -0.00460
     12       9.0128     -0.00000
     13       9.1020     -0.00000
     14      10.9433     -0.00000
     15      11.2517     -0.00000
     16      11.4156     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8872      2.00000
      2      -2.5422      2.00000
      3      -1.4037      2.00000
      4       0.0239      2.00000
      5       2.3440      2.00000
      6       2.7954      2.00000
      7       3.8455      2.00000
      8       3.9033      2.00000
      9       4.4139      2.00000
     10       6.0262      2.00000
     11       8.6448     -0.00000
     12       9.9713     -0.00000
     13      10.8434     -0.00000
     14      10.8920     -0.00000
     15      11.0500     -0.00000
     16      11.8366     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4580      2.00000
      2      -2.6384      2.00000
      3      -0.9444      2.00000
      4      -0.0570      2.00000
      5       1.7728      2.00000
      6       2.6608      2.00000
      7       3.1388      2.00000
      8       3.7729      2.00000
      9       3.8218      2.00000
     10       4.7994      2.00000
     11       9.4710     -0.00000
     12      10.1205     -0.00000
     13      10.2701     -0.00000
     14      11.9146     -0.00000
     15      12.0875     -0.00000
     16      12.4834     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9830      2.00000
      2      -2.9830      2.00000
      3      -0.4281      2.00000
      4      -0.4281      2.00000
      5       1.9114      2.00000
      6       1.9114      2.00000
      7       3.5046      2.00000
      8       3.5046      2.00000
      9       3.9913      2.00000
     10       3.9913      2.00000
     11       9.5385     -0.00000
     12       9.5385     -0.00000
     13      11.4954     -0.00000
     14      11.4954     -0.00000
     15      12.4243     -0.00000
     16      12.4243     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5561      2.00000
      2      -3.4972      2.00000
      3      -1.0744      2.00000
      4      -1.0102      2.00000
      5       3.1239      2.00000
      6       3.1671      2.00000
      7       5.7339      2.00000
      8       5.8074      2.00000
      9       6.1973      2.00000
     10       6.2193      2.00000
     11       7.7378     -0.00003
     12       7.8185     -0.00000
     13       8.6561     -0.00000
     14       8.6709     -0.00000
     15      11.9109     -0.00000
     16      11.9593     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4768      2.00000
      2      -3.4201      2.00000
      3      -0.9870      2.00000
      4      -0.9249      2.00000
      5       3.1801      2.00000
      6       3.2212      2.00000
      7       4.2545      2.00000
      8       4.3059      2.00000
      9       6.4133      2.00003
     10       6.4709      2.00017
     11       7.8765     -0.00000
     12       7.9160     -0.00000
     13      10.1583     -0.00000
     14      10.1912     -0.00000
     15      11.4268     -0.00000
     16      11.4678     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2631      2.00000
      2      -3.2144      2.00000
      3      -0.7486      2.00000
      4      -0.6942      2.00000
      5       2.8667      2.00000
      6       2.9112      2.00000
      7       3.3262      2.00000
      8       3.3599      2.00000
      9       4.9980      2.00000
     10       5.0480      2.00000
     11       9.8251     -0.00000
     12       9.8554     -0.00000
     13      10.3225     -0.00000
     14      10.3551     -0.00000
     15      12.0559     -0.00000
     16      12.0790     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0032      2.00000
      2      -2.9725      2.00000
      3      -0.4513      2.00000
      4      -0.4157      2.00000
      5       1.9057      2.00000
      6       1.9343      2.00000
      7       3.4912      2.00000
      8       3.5110      2.00000
      9       3.9838      2.00000
     10       4.0171      2.00000
     11       9.5355     -0.00000
     12       9.5547     -0.00000
     13      11.5365     -0.00000
     14      11.5506     -0.00000
     15      12.4114     -0.00000
     16      12.4334     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8663      2.00000
      2      -2.8663      2.00000
      3      -0.2905      2.00000
      4      -0.2905      2.00000
      5       1.5603      2.00000
      6       1.5603      2.00000
      7       3.5650      2.00000
      8       3.5650      2.00000
      9       3.6145      2.00000
     10       3.6145      2.00000
     11       9.2579     -0.00000
     12       9.2579     -0.00000
     13      12.3167     -0.00000
     14      12.3167     -0.00000
     15      12.4772     -0.00000
     16      12.4772     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1151      2.00000
      2      -3.2384      2.00000
      3      -0.1757      2.00000
      4       1.9321      2.00000
      5       2.3054      2.00000
      6       3.6667      2.00000
      7       3.7564      2.00000
      8       5.1726      2.00000
      9       5.2931      2.00000
     10       6.4400      2.00007
     11       8.8313     -0.00000
     12       9.4314     -0.00000
     13      10.4536     -0.00000
     14      10.4973     -0.00000
     15      11.3464     -0.00000
     16      12.0216     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0017      2.00000
      2      -3.1239      2.00000
      3      -0.5693      2.00000
      4       1.4818      2.00000
      5       2.4141      2.00000
      6       3.8023      2.00000
      7       4.0119      2.00000
      8       5.3211      2.00000
      9       5.5508      2.00000
     10       6.2957      2.00000
     11       8.9294     -0.00000
     12       9.7193     -0.00000
     13       9.8218     -0.00000
     14       9.9192     -0.00000
     15      11.3188     -0.00000
     16      11.5001     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6639      2.00000
      2      -2.7826      2.00000
      3      -1.4530      2.00000
      4       0.5220      2.00000
      5       2.7356      2.00000
      6       4.2139      2.00000
      7       4.5908      2.00000
      8       5.4350      2.00000
      9       5.7620      2.00000
     10       6.5095      2.00049
     11       8.3560     -0.00000
     12       8.5369     -0.00000
     13       9.3091     -0.00000
     14       9.9761     -0.00000
     15      10.3995     -0.00000
     16      11.2191     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1097      2.00000
      2      -2.4447      2.00000
      3      -2.2211      2.00000
      4      -0.5163      2.00000
      5       3.2529      2.00000
      6       4.6728      2.00000
      7       4.9437      2.00000
      8       5.3374      2.00000
      9       6.4720      2.00018
     10       7.0164      1.46408
     11       7.2564     -0.02722
     12       7.3295     -0.07008
     13       8.6145     -0.00000
     14       9.2313     -0.00000
     15       9.8305     -0.00000
     16      11.2953     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3574      2.00000
      2      -3.3574      2.00000
      3      -1.4548      2.00000
      4      -1.4548      2.00000
      5       3.9309      2.00000
      6       3.9309      2.00000
      7       5.8496      2.00000
      8       5.8496      2.00000
      9       6.2495      2.00000
     10       6.2495      2.00000
     11       7.4325     -0.02937
     12       7.4325     -0.02937
     13       8.1718     -0.00000
     14       8.1718     -0.00000
     15      10.5168     -0.00000
     16      10.5168     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0025      2.00000
      2      -3.1281      2.00000
      3      -0.5878      2.00000
      4       1.4731      2.00000
      5       2.4171      2.00000
      6       3.8957      2.00000
      7       3.9631      2.00000
      8       5.4330      2.00000
      9       5.4658      2.00000
     10       6.2850      2.00000
     11       8.9219     -0.00000
     12       9.7036     -0.00000
     13       9.8383     -0.00000
     14       9.9180     -0.00000
     15      11.3169     -0.00000
     16      11.5554     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8902      2.00000
      2      -3.0146      2.00000
      3      -0.8420      2.00000
      4       1.1948      2.00000
      5       2.5236      2.00000
      6       3.2761      2.00000
      7       4.8304      2.00000
      8       4.9051      2.00000
      9       5.8490      2.00000
     10       6.6854      2.01921
     11       8.2479     -0.00000
     12       9.0543     -0.00000
     13       9.9939     -0.00000
     14      10.3048     -0.00000
     15      10.6965     -0.00000
     16      11.5021     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5566      2.00000
      2      -2.6767      2.00000
      3      -1.5294      2.00000
      4       0.4527      2.00000
      5       2.8371      2.00000
      6       3.1720      2.00000
      7       4.7714      2.00000
      8       5.4340      2.00000
      9       5.9195      2.00000
     10       6.7588      2.04847
     11       7.6672     -0.00022
     12       8.5067     -0.00000
     13       9.3668     -0.00000
     14      10.1957     -0.00000
     15      11.2356     -0.00000
     16      11.5379     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0121      2.00000
      2      -2.4150      2.00000
      3      -2.1233      2.00000
      4      -0.4803      2.00000
      5       3.3384      2.00000
      6       3.5735      2.00000
      7       4.6993      2.00000
      8       5.2924      2.00000
      9       5.4392      2.00000
     10       6.9078      1.99450
     11       7.1831      0.21064
     12       8.6647     -0.00000
     13       9.0540     -0.00000
     14       9.9121     -0.00000
     15      10.7864     -0.00000
     16      11.1889     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2808      2.00000
      2      -3.2808      2.00000
      3      -1.3754      2.00000
      4      -1.3754      2.00000
      5       3.9787      2.00000
      6       3.9787      2.00000
      7       4.3711      2.00000
      8       4.3711      2.00000
      9       6.0867      2.00000
     10       6.0867      2.00000
     11       7.9451     -0.00000
     12       7.9451     -0.00000
     13       9.6921     -0.00000
     14       9.6921     -0.00000
     15      10.5608     -0.00000
     16      10.5608     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6686      2.00000
      2      -2.7942      2.00000
      3      -1.4871      2.00000
      4       0.5008      2.00000
      5       2.7384      2.00000
      6       4.3084      2.00000
      7       4.6080      2.00000
      8       5.3948      2.00000
      9       5.8532      2.00000
     10       6.5194      2.00063
     11       8.3657     -0.00000
     12       8.6096     -0.00000
     13       9.2896     -0.00000
     14       9.9927     -0.00000
     15      10.5005     -0.00000
     16      11.1397     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5606      2.00000
      2      -2.6842      2.00000
      3      -1.5532      2.00000
      4       0.4376      2.00000
      5       2.8372      2.00000
      6       3.2136      2.00000
      7       4.7908      2.00000
      8       5.4186      2.00000
      9       5.9621      2.00000
     10       6.7815      2.05868
     11       7.7091     -0.00007
     12       8.5261     -0.00000
     13       9.3546     -0.00000
     14      10.2398     -0.00000
     15      11.2711     -0.00000
     16      11.4572     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2419      2.00000
      2      -2.3589      2.00000
      3      -1.8275      2.00000
      4       0.1564      2.00000
      5       2.4929      2.00000
      6       3.1249      2.00000
      7       4.0936      2.00000
      8       5.1717      2.00000
      9       5.2473      2.00000
     10       6.9968      1.60130
     11       7.4193     -0.03473
     12       9.1797     -0.00000
     13       9.6484     -0.00000
     14      10.6286     -0.00000
     15      11.2956     -0.00000
     16      11.9251     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7319      2.00000
      2      -2.3809      2.00000
      3      -1.8357      2.00000
      4      -0.4280      2.00000
      5       2.4467      2.00000
      6       3.5659      2.00000
      7       3.9705      2.00000
      8       4.0752      2.00000
      9       4.7420      2.00000
     10       5.6980      2.00000
     11       8.7209     -0.00000
     12      10.0836     -0.00000
     13      10.3994     -0.00000
     14      10.5605     -0.00000
     15      10.9337     -0.00000
     16      11.4537     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0770      2.00000
      2      -3.0770      2.00000
      3      -1.1579      2.00000
      4      -1.1579      2.00000
      5       2.9882      2.00000
      6       2.9882      2.00000
      7       4.1191      2.00000
      8       4.1191      2.00000
      9       4.7209      2.00000
     10       4.7209      2.00000
     11       9.8596     -0.00000
     12       9.8596     -0.00000
     13      10.5983     -0.00000
     14      10.5983     -0.00000
     15      11.0788     -0.00000
     16      11.0788     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1214      2.00000
      2      -2.4785      2.00000
      3      -2.2431      2.00000
      4      -0.5369      2.00000
      5       3.2531      2.00000
      6       4.6537      2.00000
      7       4.9857      2.00000
      8       5.4301      2.00000
      9       6.5431      2.00113
     10       7.0510      1.19162
     11       7.3130     -0.07066
     12       7.4211     -0.03394
     13       8.6675     -0.00000
     14       9.3138     -0.00000
     15       9.8121     -0.00000
     16      11.3010     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0229      2.00000
      2      -2.4446      2.00000
      3      -2.1412      2.00000
      4      -0.4968      2.00000
      5       3.3362      2.00000
      6       3.6342      2.00000
      7       4.6576      2.00000
      8       5.3352      2.00000
      9       5.4821      2.00000
     10       6.9828      1.68846
     11       7.2204      0.05818
     12       8.7467     -0.00000
     13       9.1254     -0.00000
     14       9.8804     -0.00000
     15      10.9123     -0.00000
     16      11.2159     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7383      2.00000
      2      -2.3975      2.00000
      3      -1.8459      2.00000
      4      -0.4354      2.00000
      5       2.4761      2.00000
      6       3.5647      2.00000
      7       3.9893      2.00000
      8       4.0813      2.00000
      9       4.7300      2.00000
     10       5.7146      2.00000
     11       8.7755     -0.00000
     12      10.0701     -0.00000
     13      10.4144     -0.00000
     14      10.6488     -0.00000
     15      10.9984     -0.00000
     16      11.4686     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3091      2.00000
      2      -2.4916      2.00000
      3      -1.3965      2.00000
      4      -0.5265      2.00000
      5       1.9001      2.00000
      6       2.7896      2.00000
      7       3.5148      2.00000
      8       3.9087      2.00000
      9       4.5219      2.00000
     10       4.6001      2.00000
     11      10.0132     -0.00000
     12      10.3306     -0.00000
     13      10.3704     -0.00000
     14      10.9030     -0.00000
     15      11.3428     -0.00000
     16      12.0604     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8347      2.00000
      2      -2.8347      2.00000
      3      -0.8928      2.00000
      4      -0.8928      2.00000
      5       2.0398      2.00000
      6       2.0398      2.00000
      7       3.6749      2.00000
      8       3.6749      2.00000
      9       4.3350      2.00000
     10       4.3350      2.00000
     11      10.0648     -0.00000
     12      10.0648     -0.00000
     13      10.9409     -0.00000
     14      10.9409     -0.00000
     15      11.6893     -0.00000
     16      11.6893     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4100      2.00000
      2      -3.3506      2.00000
      3      -1.5110      2.00000
      4      -1.4462      2.00000
      5       3.8835      2.00000
      6       3.9399      2.00000
      7       5.8714      2.00000
      8       5.9457      2.00000
      9       6.3364      2.00000
     10       6.3598      2.00001
     11       7.4530     -0.02202
     12       7.5335     -0.00543
     13       8.2416     -0.00000
     14       8.2711     -0.00000
     15      10.4603     -0.00000
     16      10.5404     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3305      2.00000
      2      -3.2734      2.00000
      3      -1.4266      2.00000
      4      -1.3639      2.00000
      5       3.9332      2.00000
      6       3.9873      2.00000
      7       4.4015      2.00000
      8       4.4534      2.00000
      9       6.0978      2.00000
     10       6.1558      2.00000
     11       8.0092     -0.00000
     12       8.0493     -0.00000
     13       9.7743     -0.00000
     14       9.8168     -0.00000
     15      10.5238     -0.00000
     16      10.5996     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1164      2.00000
      2      -3.0672      2.00000
      3      -1.1971      2.00000
      4      -1.1426      2.00000
      5       2.9990      2.00000
      6       3.0440      2.00000
      7       4.0783      2.00000
      8       4.1245      2.00000
      9       4.7192      2.00000
     10       4.7652      2.00000
     11       9.9219     -0.00000
     12       9.9494     -0.00000
     13      10.5698     -0.00000
     14      10.6255     -0.00000
     15      11.1215     -0.00000
     16      11.1695     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8559      2.00000
      2      -2.8249      2.00000
      3      -0.9132      2.00000
      4      -0.8781      2.00000
      5       2.0368      2.00000
      6       2.0656      2.00000
      7       3.6574      2.00000
      8       3.6896      2.00000
      9       4.3226      2.00000
     10       4.3422      2.00000
     11      10.0675     -0.00000
     12      10.0938     -0.00000
     13      10.9346     -0.00000
     14      10.9643     -0.00000
     15      11.7199     -0.00000
     16      11.7379     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7185      2.00000
      2      -2.7185      2.00000
      3      -0.7604      2.00000
      4      -0.7604      2.00000
      5       1.6888      2.00000
      6       1.6888      2.00000
      7       3.3046      2.00000
      8       3.3046      2.00000
      9       4.3954      2.00000
     10       4.3954      2.00000
     11       9.8123     -0.00000
     12       9.8123     -0.00000
     13      11.0307     -0.00000
     14      11.0307     -0.00000
     15      12.4617     -0.00000
     16      12.4617     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1272      2.00000
      2      -2.4700      2.00000
      3      -2.2291      2.00000
      4      -0.5582      2.00000
      5       3.2266      2.00000
      6       4.6935      2.00000
      7       4.9794      2.00000
      8       5.4223      2.00000
      9       6.5548      2.00150
     10       7.0612      1.10646
     11       7.3301     -0.07000
     12       7.4309     -0.03000
     13       8.6475     -0.00000
     14       9.2875     -0.00000
     15       9.8614     -0.00000
     16      11.2318     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0285      2.00000
      2      -2.4367      2.00000
      3      -2.1275      2.00000
      4      -0.5169      2.00000
      5       3.3102      2.00000
      6       3.6295      2.00000
      7       4.6975      2.00000
      8       5.3406      2.00000
      9       5.4923      2.00000
     10       6.9742      1.73762
     11       7.1981      0.14082
     12       8.7668     -0.00000
     13       9.1333     -0.00000
     14       9.9313     -0.00000
     15      10.8885     -0.00000
     16      11.1614     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7434      2.00000
      2      -2.3917      2.00000
      3      -1.8332      2.00000
      4      -0.4506      2.00000
      5       2.4737      2.00000
      6       3.5403      2.00000
      7       3.9990      2.00000
      8       4.0945      2.00000
      9       4.7473      2.00000
     10       5.6951      2.00000
     11       8.7655     -0.00000
     12      10.1102     -0.00000
     13      10.4228     -0.00000
     14      10.6540     -0.00000
     15      11.0102     -0.00000
     16      11.4240     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3131      2.00000
      2      -2.4895      2.00000
      3      -1.3862      2.00000
      4      -0.5318      2.00000
      5       1.9018      2.00000
      6       2.7975      2.00000
      7       3.5113      2.00000
      8       3.8838      2.00000
      9       4.5123      2.00000
     10       4.6095      2.00000
     11      10.0202     -0.00000
     12      10.3606     -0.00000
     13      10.3659     -0.00000
     14      10.9344     -0.00000
     15      11.3221     -0.00000
     16      12.0569     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8365      2.00000
      2      -2.8365      2.00000
      3      -0.8881      2.00000
      4      -0.8881      2.00000
      5       2.0455      2.00000
      6       2.0455      2.00000
      7       3.6555      2.00000
      8       3.6555      2.00000
      9       4.3357      2.00000
     10       4.3357      2.00000
     11      10.0878     -0.00000
     12      10.0878     -0.00000
     13      10.9565     -0.00000
     14      10.9565     -0.00000
     15      11.6725     -0.00000
     16      11.6725     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6725      2.00000
      2      -2.7847      2.00000
      3      -1.4784      2.00000
      4       0.4780      2.00000
      5       2.7203      2.00000
      6       4.3042      2.00000
      7       4.6034      2.00000
      8       5.4382      2.00000
      9       5.8609      2.00000
     10       6.5246      2.00072
     11       8.3773     -0.00000
     12       8.6165     -0.00000
     13       9.3291     -0.00000
     14       9.9696     -0.00000
     15      10.4706     -0.00000
     16      11.1238     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5645      2.00000
      2      -2.6749      2.00000
      3      -1.5458      2.00000
      4       0.4181      2.00000
      5       2.8193      2.00000
      6       3.2121      2.00000
      7       4.8030      2.00000
      8       5.4431      2.00000
      9       5.9530      2.00000
     10       6.7934      2.06340
     11       7.7260     -0.00004
     12       8.4988     -0.00000
     13       9.3859     -0.00000
     14      10.2520     -0.00000
     15      11.2630     -0.00000
     16      11.4401     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2456      2.00000
      2      -2.3501      2.00000
      3      -1.8236      2.00000
      4       0.1462      2.00000
      5       2.4959      2.00000
      6       3.1080      2.00000
      7       4.0875      2.00000
      8       5.1900      2.00000
      9       5.2594      2.00000
     10       6.9702      1.75933
     11       7.4070     -0.04008
     12       9.2064     -0.00000
     13       9.6801     -0.00000
     14      10.6410     -0.00000
     15      11.2920     -0.00000
     16      11.8950     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7350      2.00000
      2      -2.3808      2.00000
      3      -1.8280      2.00000
      4      -0.4282      2.00000
      5       2.4541      2.00000
      6       3.5504      2.00000
      7       3.9823      2.00000
      8       4.0525      2.00000
      9       4.7519      2.00000
     10       5.6746      2.00000
     11       8.7063     -0.00000
     12      10.1126     -0.00000
     13      10.4265     -0.00000
     14      10.5973     -0.00000
     15      10.9160     -0.00000
     16      11.4506     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0791      2.00000
      2      -3.0791      2.00000
      3      -1.1526      2.00000
      4      -1.1526      2.00000
      5       2.9979      2.00000
      6       2.9979      2.00000
      7       4.1019      2.00000
      8       4.1019      2.00000
      9       4.7091      2.00000
     10       4.7091      2.00000
     11       9.8478     -0.00000
     12       9.8478     -0.00000
     13      10.6198     -0.00000
     14      10.6198     -0.00000
     15      11.1087     -0.00000
     16      11.1087     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2      -3.1233      2.00000
      3      -0.5814      2.00000
      4       1.4548      2.00000
      5       2.4079      2.00000
      6       3.8936      2.00000
      7       3.9589      2.00000
      8       5.4368      2.00000
      9       5.4980      2.00000
     10       6.2867      2.00000
     11       8.9352     -0.00000
     12       9.7143     -0.00000
     13       9.8422     -0.00000
     14       9.9212     -0.00000
     15      11.2953     -0.00000
     16      11.5359     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8922      2.00000
      2      -3.0099      2.00000
      3      -0.8374      2.00000
      4       1.1822      2.00000
      5       2.5145      2.00000
      6       3.2791      2.00000
      7       4.8228      2.00000
      8       4.8992      2.00000
      9       5.8768      2.00000
     10       6.6930      2.02153
     11       8.2592     -0.00000
     12       9.0736     -0.00000
     13       9.9639     -0.00000
     14      10.2976     -0.00000
     15      10.6945     -0.00000
     16      11.5078     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5585      2.00000
      2      -2.6722      2.00000
      3      -1.5279      2.00000
      4       0.4489      2.00000
      5       2.8285      2.00000
      6       3.1802      2.00000
      7       4.7465      2.00000
      8       5.4532      2.00000
      9       5.9056      2.00000
     10       6.7725      2.05475
     11       7.6918     -0.00011
     12       8.4752     -0.00000
     13       9.3857     -0.00000
     14      10.1789     -0.00000
     15      11.2630     -0.00000
     16      11.5375     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0138      2.00000
      2      -2.4154      2.00000
      3      -2.1192      2.00000
      4      -0.4792      2.00000
      5       3.3305      2.00000
      6       3.5847      2.00000
      7       4.6883      2.00000
      8       5.2804      2.00000
      9       5.4531      2.00000
     10       6.8922      2.02548
     11       7.1529      0.38483
     12       8.6980     -0.00000
     13       9.0404     -0.00000
     14       9.9232     -0.00000
     15      10.8238     -0.00000
     16      11.2077     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2821      2.00000
      2      -3.2821      2.00000
      3      -1.3722      2.00000
      4      -1.3722      2.00000
      5       3.9715      2.00000
      6       3.9715      2.00000
      7       4.3848      2.00000
      8       4.3848      2.00000
      9       6.0604      2.00000
     10       6.0604      2.00000
     11       7.9288     -0.00000
     12       7.9288     -0.00000
     13       9.7299     -0.00000
     14       9.7299     -0.00000
     15      10.5711     -0.00000
     16      10.5711     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6866      2.00000
      2      -4.0143      2.00000
      3       0.2753      2.00000
      4       1.0095      2.00000
      5       4.0381      2.00000
      6       4.0776      2.00000
      7       4.1451      2.00000
      8       4.6004      2.00000
      9       4.7147      2.00000
     10       6.3541      2.00000
     11       8.4002     -0.00000
     12       9.8285     -0.00000
     13      10.4916     -0.00000
     14      10.7260     -0.00000
     15      10.8554     -0.00000
     16      10.8979     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5730      2.00000
      2      -3.9005      2.00000
      3      -0.1235      2.00000
      4       0.5958      2.00000
      5       4.1783      2.00000
      6       4.1867      2.00000
      7       4.4043      2.00000
      8       4.7475      2.00000
      9       4.9900      2.00000
     10       6.4618      2.00013
     11       8.1589     -0.00000
     12      10.1164     -0.00000
     13      10.2282     -0.00000
     14      10.2645     -0.00000
     15      10.5182     -0.00000
     16      10.7095     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2348      2.00000
      2      -3.5612      2.00000
      3      -1.0146      2.00000
      4      -0.3155      2.00000
      5       4.5080      2.00000
      6       4.5963      2.00000
      7       4.9759      2.00000
      8       5.1914      2.00000
      9       5.5740      2.00000
     10       6.7736      2.05522
     11       7.5443     -0.00436
     12       8.7544     -0.00000
     13       9.0293     -0.00000
     14       9.3529     -0.00000
     15       9.6753     -0.00000
     16       9.7687     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6799      2.00000
      2      -3.0043      2.00000
      3      -2.0108      2.00000
      4      -1.3244      2.00000
      5       5.0210      2.00000
      6       5.2771      2.00000
      7       5.7027      2.00000
      8       5.9068      2.00000
      9       6.1088      2.00000
     10       6.9577      1.82202
     11       7.1735      0.26127
     12       7.4156     -0.03632
     13       7.9298     -0.00000
     14       8.0212     -0.00000
     15       8.4857     -0.00000
     16       8.9349     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9262      2.00000
      2      -2.9262      2.00000
      3      -2.2467      2.00000
      4      -2.2467      2.00000
      5       5.6520      2.00000
      6       5.6520      2.00000
      7       6.2657      2.00000
      8       6.2657      2.00000
      9       6.5850      2.00296
     10       6.5850      2.00296
     11       6.8530      2.06566
     12       6.8530      2.06566
     13       7.4624     -0.01913
     14       7.4624     -0.01913
     15       8.1412     -0.00000
     16       8.1412     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5729      2.00000
      2      -3.9048      2.00000
      3      -0.1454      2.00000
      4       0.5884      2.00000
      5       4.1919      2.00000
      6       4.2858      2.00000
      7       4.3481      2.00000
      8       4.8522      2.00000
      9       4.9127      2.00000
     10       6.4521      2.00010
     11       8.1378     -0.00000
     12      10.0993     -0.00000
     13      10.2372     -0.00000
     14      10.3129     -0.00000
     15      10.4798     -0.00000
     16      10.7121     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4605      2.00000
      2      -3.7920      2.00000
      3      -0.4006      2.00000
      4       0.3235      2.00000
      5       3.6592      2.00000
      6       4.2422      2.00000
      7       4.2985      2.00000
      8       5.2916      2.00000
      9       5.8295      2.00000
     10       6.5549      2.00150
     11       7.9821     -0.00000
     12       8.6802     -0.00000
     13       9.3278     -0.00000
     14      10.2770     -0.00000
     15      10.6991     -0.00000
     16      11.0994     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1265      2.00000
      2      -3.4567      2.00000
      3      -1.0912      2.00000
      4      -0.3874      2.00000
      5       3.5583      2.00000
      6       4.1638      2.00000
      7       4.6101      2.00000
      8       6.2969      2.00000
      9       6.6850      2.01910
     10       6.7936      2.06347
     11       7.2615     -0.03509
     12       7.6246     -0.00069
     13       7.8518     -0.00000
     14       9.7199     -0.00000
     15      10.6040     -0.00000
     16      11.1778     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5812      2.00000
      2      -2.9086      2.00000
      3      -1.9803      2.00000
      4      -1.2927      2.00000
      5       3.9654      2.00000
      6       4.5834      2.00000
      7       5.0913      2.00000
      8       5.8307      2.00000
      9       6.5215      2.00067
     10       6.5384      2.00101
     11       7.2799     -0.05607
     12       7.4330     -0.02915
     13       8.0358     -0.00000
     14       8.9790     -0.00000
     15       9.5238     -0.00000
     16      10.1019     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8485      2.00000
      2      -2.8485      2.00000
      3      -2.1705      2.00000
      4      -2.1705      2.00000
      5       4.7436      2.00000
      6       4.7436      2.00000
      7       5.3050      2.00000
      8       5.3050      2.00000
      9       5.9116      2.00000
     10       5.9116      2.00000
     11       7.9518     -0.00000
     12       7.9518     -0.00000
     13       8.5530     -0.00000
     14       8.5530     -0.00000
     15       9.0111     -0.00000
     16       9.0111     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2378      2.00000
      2      -3.5731      2.00000
      3      -1.0530      2.00000
      4      -0.3348      2.00000
      5       4.5153      2.00000
      6       4.7010      2.00000
      7       5.0078      2.00000
      8       5.2664      2.00000
      9       5.5615      2.00000
     10       6.7526      2.04557
     11       7.5103     -0.00848
     12       8.7598     -0.00000
     13       9.0979     -0.00000
     14       9.3771     -0.00000
     15       9.7726     -0.00000
     16       9.7916     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1296      2.00000
      2      -3.4643      2.00000
      3      -1.1180      2.00000
      4      -0.4011      2.00000
      5       3.6057      2.00000
      6       4.1893      2.00000
      7       4.6123      2.00000
      8       6.3271      2.00000
      9       6.7080      2.02670
     10       6.7878      2.06125
     11       7.2783     -0.05464
     12       7.6231     -0.00072
     13       7.8697     -0.00000
     14       9.7363     -0.00000
     15      10.6401     -0.00000
     16      11.2671     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8103      2.00000
      2      -3.1428      2.00000
      3      -1.3906      2.00000
      4      -0.6817      2.00000
      5       2.8814      2.00000
      6       3.4772      2.00000
      7       4.8814      2.00000
      8       5.6399      2.00000
      9       6.3385      2.00000
     10       6.9401      1.89673
     11       7.2153      0.07497
     12       7.7658     -0.00001
     13       8.5946     -0.00000
     14       9.5204     -0.00000
     15      11.7017     -0.00000
     16      12.0734     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.2993      2.00000
      2      -2.6272      2.00000
      3      -1.9446      2.00000
      4      -1.2510      2.00000
      5       2.8376      2.00000
      6       3.4504      2.00000
      7       4.3468      2.00000
      8       4.9087      2.00000
      9       5.5042      2.00000
     10       6.5545      2.00149
     11       7.6673     -0.00022
     12       8.6473     -0.00000
     13       9.4253     -0.00000
     14       9.8229     -0.00000
     15      11.3403     -0.00000
     16      11.9019     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6427      2.00000
      2      -2.6427      2.00000
      3      -1.9624      2.00000
      4      -1.9624      2.00000
      5       3.3837      2.00000
      6       3.3837      2.00000
      7       4.0058      2.00000
      8       4.0058      2.00000
      9       5.9939      2.00000
     10       5.9939      2.00000
     11       8.2365     -0.00000
     12       8.2365     -0.00000
     13      10.3661     -0.00000
     14      10.3661     -0.00000
     15      10.9234     -0.00000
     16      10.9234     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6890      2.00000
      2      -3.0265      2.00000
      3      -2.0487      2.00000
      4      -1.3434      2.00000
      5       5.0279      2.00000
      6       5.3814      2.00000
      7       5.7786      2.00000
      8       5.9473      2.00000
      9       6.1080      2.00000
     10       6.9694      1.76373
     11       7.1668      0.29934
     12       7.4441     -0.02504
     13       7.9912     -0.00000
     14       8.0558     -0.00000
     15       8.6054     -0.00000
     16       8.9560     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5902      2.00000
      2      -2.9265      2.00000
      3      -2.0139      2.00000
      4      -1.3079      2.00000
      5       4.0345      2.00000
      6       4.6147      2.00000
      7       5.0948      2.00000
      8       5.8732      2.00000
      9       6.4851      2.00026
     10       6.5667      2.00198
     11       7.3487     -0.06531
     12       7.4055     -0.04077
     13       8.1117     -0.00000
     14       9.0092     -0.00000
     15       9.5847     -0.00000
     16      10.2284     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3048      2.00000
      2      -2.6373      2.00000
      3      -1.9640      2.00000
      4      -1.2576      2.00000
      5       2.8719      2.00000
      6       3.4621      2.00000
      7       4.3669      2.00000
      8       4.9219      2.00000
      9       5.5075      2.00000
     10       6.5275      2.00077
     11       7.6523     -0.00034
     12       8.6621     -0.00000
     13       9.4725     -0.00000
     14       9.8952     -0.00000
     15      11.3988     -0.00000
     16      12.0114     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8741      2.00000
      2      -2.1992      2.00000
      3      -2.0552      2.00000
      4      -1.3547      2.00000
      5       2.2915      2.00000
      6       2.8895      2.00000
      7       3.1866      2.00000
      8       3.8062      2.00000
      9       5.7850      2.00000
     10       6.4337      2.00006
     11       8.0269     -0.00000
     12       8.7149     -0.00000
     13      10.9175     -0.00000
     14      11.4885     -0.00000
     15      11.5718     -0.00000
     16      12.2498     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.3981      2.00000
      2      -2.3981      2.00000
      3      -1.7110      2.00000
      4      -1.7110      2.00000
      5       2.4328      2.00000
      6       2.4328      2.00000
      7       3.0449      2.00000
      8       3.0449      2.00000
      9       6.1600      2.00000
     10       6.1600      2.00000
     11       8.4306     -0.00000
     12       8.4306     -0.00000
     13      11.6398     -0.00000
     14      11.6398     -0.00000
     15      12.0855     -0.00000
     16      12.0855     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9796      2.00000
      2      -2.9187      2.00000
      3      -2.3016      2.00000
      4      -2.2383      2.00000
      5       5.6142      2.00000
      6       5.6797      2.00000
      7       6.2659      2.00000
      8       6.3420      2.00000
      9       6.6966      2.02271
     10       6.7209      2.03168
     11       6.8495      2.06715
     12       6.9282      1.93854
     13       7.5101     -0.00852
     14       7.5421     -0.00456
     15       8.1162     -0.00000
     16       8.1901     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8997      2.00000
      2      -2.8409      2.00000
      3      -2.2202      2.00000
      4      -2.1592      2.00000
      5       4.7814      2.00000
      6       4.8344      2.00000
      7       5.3098      2.00000
      8       5.3487      2.00000
      9       5.8782      2.00000
     10       5.9236      2.00000
     11       7.9277     -0.00000
     12       7.9762     -0.00000
     13       8.5942     -0.00000
     14       8.6326     -0.00000
     15       9.1132     -0.00000
     16       9.1579     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6839      2.00000
      2      -2.6333      2.00000
      3      -2.0001      2.00000
      4      -1.9474      2.00000
      5       3.3987      2.00000
      6       3.4451      2.00000
      7       3.9971      2.00000
      8       4.0447      2.00000
      9       5.9507      2.00000
     10       6.0027      2.00000
     11       8.2022     -0.00000
     12       8.2612     -0.00000
     13      10.4244     -0.00000
     14      10.4606     -0.00000
     15      11.0217     -0.00000
     16      11.0615     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4208      2.00000
      2      -2.3888      2.00000
      3      -1.7303      2.00000
      4      -1.6968      2.00000
      5       2.4321      2.00000
      6       2.4619      2.00000
      7       3.0303      2.00000
      8       3.0615      2.00000
      9       6.1355      2.00000
     10       6.1673      2.00000
     11       8.4145     -0.00000
     12       8.4512     -0.00000
     13      11.6520     -0.00000
     14      11.6837     -0.00000
     15      12.1127     -0.00000
     16      12.1353     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2815      2.00000
      2      -2.2815      2.00000
      3      -1.5865      2.00000
      4      -1.5865      2.00000
      5       2.0815      2.00000
      6       2.0815      2.00000
      7       2.6769      2.00000
      8       2.6769      2.00000
      9       6.2340      2.00000
     10       6.2340      2.00000
     11       8.5225     -0.00000
     12       8.5225     -0.00000
     13      11.3765     -0.00000
     14      11.3765     -0.00000
     15      12.8712      0.00000
     16      12.8712      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7000      2.00000
      2      -3.0116      2.00000
      3      -2.0324      2.00000
      4      -1.3657      2.00000
      5       4.9888      2.00000
      6       5.3697      2.00000
      7       5.7717      2.00000
      8       5.9620      2.00000
      9       6.1365      2.00000
     10       7.0104      1.50790
     11       7.2029      0.12126
     12       7.4633     -0.01888
     13       8.0247     -0.00000
     14       8.0315     -0.00000
     15       8.5751     -0.00000
     16       8.8868     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6010      2.00000
      2      -2.9119      2.00000
      3      -1.9987      2.00000
      4      -1.3287      2.00000
      5       4.0251      2.00000
      6       4.6288      2.00000
      7       5.0571      2.00000
      8       5.8928      2.00000
      9       6.5322      2.00087
     10       6.5400      2.00105
     11       7.3315     -0.06977
     12       7.4506     -0.02282
     13       8.1388     -0.00000
     14       8.9451     -0.00000
     15       9.6073     -0.00000
     16      10.2008     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3147      2.00000
      2      -2.6239      2.00000
      3      -1.9527      2.00000
      4      -1.2732      2.00000
      5       2.8672      2.00000
      6       3.4691      2.00000
      7       4.3838      2.00000
      8       4.8959      2.00000
      9       5.4759      2.00000
     10       6.5633      2.00183
     11       7.6942     -0.00010
     12       8.6312     -0.00000
     13       9.4371     -0.00000
     14       9.9234     -0.00000
     15      11.4151     -0.00000
     16      11.9939     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8820      2.00000
      2      -2.1884      2.00000
      3      -2.0512      2.00000
      4      -1.3602      2.00000
      5       2.2948      2.00000
      6       2.8853      2.00000
      7       3.2023      2.00000
      8       3.7842      2.00000
      9       5.7601      2.00000
     10       6.4476      2.00009
     11       8.0591     -0.00000
     12       8.7004     -0.00000
     13      10.8883     -0.00000
     14      11.5219     -0.00000
     15      11.5866     -0.00000
     16      12.3034     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4016      2.00000
      2      -2.4016      2.00000
      3      -1.7062      2.00000
      4      -1.7062      2.00000
      5       2.4440      2.00000
      6       2.4440      2.00000
      7       3.0295      2.00000
      8       3.0295      2.00000
      9       6.1507      2.00000
     10       6.1507      2.00000
     11       8.4439     -0.00000
     12       8.4439     -0.00000
     13      11.6762     -0.00000
     14      11.6762     -0.00000
     15      12.0594     -0.00000
     16      12.0594     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2453      2.00000
      2      -3.5630      2.00000
      3      -1.0363      2.00000
      4      -0.3579      2.00000
      5       4.4882      2.00000
      6       4.6932      2.00000
      7       4.9965      2.00000
      8       5.2761      2.00000
      9       5.5820      2.00000
     10       6.7833      2.05941
     11       7.5591     -0.00320
     12       8.7815     -0.00000
     13       9.1252     -0.00000
     14       9.3492     -0.00000
     15       9.7261     -0.00000
     16       9.7388     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1370      2.00000
      2      -3.4543      2.00000
      3      -1.1036      2.00000
      4      -0.4209      2.00000
      5       3.6027      2.00000
      6       4.1941      2.00000
      7       4.5858      2.00000
      8       6.3135      2.00000
      9       6.7337      2.03708
     10       6.8130      2.06918
     11       7.3082     -0.07001
     12       7.6616     -0.00026
     13       7.8390     -0.00000
     14       9.6793     -0.00000
     15      10.6583     -0.00000
     16      11.2438     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8173      2.00000
      2      -3.1334      2.00000
      3      -1.3831      2.00000
      4      -0.6921      2.00000
      5       2.8872      2.00000
      6       3.4697      2.00000
      7       4.8566      2.00000
      8       5.6628      2.00000
      9       6.3072      2.00000
     10       6.9657      1.78304
     11       7.2465     -0.00916
     12       7.7425     -0.00002
     13       8.6286     -0.00000
     14       9.4864     -0.00000
     15      11.6949     -0.00000
     16      12.0964     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3053      2.00000
      2      -2.6190      2.00000
      3      -1.9443      2.00000
      4      -1.2513      2.00000
      5       2.8519      2.00000
      6       3.4310      2.00000
      7       4.3673      2.00000
      8       4.8811      2.00000
      9       5.4833      2.00000
     10       6.5586      2.00164
     11       7.6936     -0.00011
     12       8.6408     -0.00000
     13       9.3989     -0.00000
     14       9.8621     -0.00000
     15      11.3102     -0.00000
     16      11.9399     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6467      2.00000
      2      -2.6467      2.00000
      3      -1.9569      2.00000
      4      -1.9569      2.00000
      5       3.4029      2.00000
      6       3.4029      2.00000
      7       3.9794      2.00000
      8       3.9794      2.00000
      9       5.9827      2.00000
     10       5.9827      2.00000
     11       8.2531     -0.00000
     12       8.2531     -0.00000
     13      10.3317     -0.00000
     14      10.3317     -0.00000
     15      10.9673     -0.00000
     16      10.9673     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5767      2.00000
      2      -3.8996      2.00000
      3      -0.1328      2.00000
      4       0.5707      2.00000
      5       4.1781      2.00000
      6       4.2819      2.00000
      7       4.3394      2.00000
      8       4.8571      2.00000
      9       4.9270      2.00000
     10       6.4681      2.00016
     11       8.1696     -0.00000
     12      10.1194     -0.00000
     13      10.2354     -0.00000
     14      10.3195     -0.00000
     15      10.4386     -0.00000
     16      10.6861     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4643      2.00000
      2      -3.7870      2.00000
      3      -0.3917      2.00000
      4       0.3110      2.00000
      5       3.6650      2.00000
      6       4.2347      2.00000
      7       4.2850      2.00000
      8       5.2753      2.00000
      9       5.8529      2.00000
     10       6.5704      2.00215
     11       8.0069     -0.00000
     12       8.7080     -0.00000
     13       9.2926     -0.00000
     14      10.2449     -0.00000
     15      10.6841     -0.00000
     16      11.0957     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1301      2.00000
      2      -3.4518      2.00000
      3      -1.0883      2.00000
      4      -0.3913      2.00000
      5       3.5744      2.00000
      6       4.1421      2.00000
      7       4.5972      2.00000
      8       6.2741      2.00000
      9       6.7120      2.02818
     10       6.8061      2.06753
     11       7.2919     -0.06430
     12       7.6403     -0.00046
     13       7.8166     -0.00000
     14       9.7066     -0.00000
     15      10.5757     -0.00000
     16      11.2142     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5845      2.00000
      2      -2.9042      2.00000
      3      -1.9810      2.00000
      4      -1.2917      2.00000
      5       3.9873      2.00000
      6       4.5537      2.00000
      7       5.0794      2.00000
      8       5.8569      2.00000
      9       6.4947      2.00033
     10       6.5331      2.00089
     11       7.2511     -0.01811
     12       7.4489     -0.02340
     13       8.0741     -0.00000
     14       8.9780     -0.00000
     15       9.4897     -0.00000
     16      10.1456     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8509      2.00000
      2      -2.8509      2.00000
      3      -2.1672      2.00000
      4      -2.1672      2.00000
      5       4.7673      2.00000
      6       4.7673      2.00000
      7       5.2756      2.00000
      8       5.2756      2.00000
      9       5.9015      2.00000
     10       5.9015      2.00000
     11       7.9541     -0.00000
     12       7.9541     -0.00000
     13       8.5282     -0.00000
     14       8.5282     -0.00000
     15       9.0539     -0.00000
     16       9.0539     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.627 -67.062   0.003  -0.000  -0.000   0.005  -0.000  -0.000
-67.062 115.912  -0.005   0.000   0.000  -0.008   0.000   0.000
  0.003  -0.005   9.160  -0.000  -0.000  14.588  -0.000  -0.000
 -0.000   0.000  -0.000   9.160  -0.000  -0.000  14.587  -0.000
 -0.000   0.000  -0.000  -0.000   9.160  -0.000  -0.000  14.588
  0.005  -0.008  14.588  -0.000  -0.000  23.240  -0.000  -0.000
 -0.000   0.000  -0.000  14.587  -0.000  -0.000  23.239  -0.000
 -0.000   0.000  -0.000  -0.000  14.588  -0.000  -0.000  23.240
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.013   0.001   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.004  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.013   0.004   2.601  -0.003   0.000  -0.658   0.003   0.000   0.000   0.001   0.003   0.000  -0.002
  0.001  -0.000  -0.003   2.621   0.000   0.003  -0.663   0.000  -0.000   0.012  -0.001   0.000  -0.001
  0.000   0.000   0.000  -0.000   2.590   0.000   0.000  -0.651   0.005  -0.000   0.000  -0.001   0.000
  0.003  -0.001  -0.658   0.003   0.000   0.197  -0.001   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000   0.003  -0.663   0.000  -0.001   0.198   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.651  -0.000   0.000   0.194  -0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.005   0.000   0.000  -0.002   0.023   0.000   0.000  -0.002   0.000
 -0.000  -0.000   0.001   0.012   0.000  -0.000  -0.003   0.000  -0.000   0.006   0.003  -0.000  -0.000
 -0.001   0.000   0.003  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.005  -0.000
 -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0344: real time    0.0345
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96996    -7.96996    -7.96996
  Ewald    -220.87760  -219.48466  -217.81307     0.00000    -0.16722     0.00000
  Hartree     6.62766     6.84502     7.27923    -0.00000    -0.01261    -0.00000
  E(xc)     -80.06192   -80.05051   -80.10296     0.00000    -0.00943     0.00000
  Local     -94.09064   -95.54616   -98.19641     0.00000     0.07920     0.00000
  n-local   330.18546   330.17766   330.77082    -0.42649     0.07243    -1.83984
  augment   -68.28311   -68.22981   -68.35091     0.00000    -0.03009    -0.00000
  Kinetic   134.59500   134.07738   134.61556     0.72230     0.17093     0.02007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12488    -0.18105     0.23230     0.00000     0.10320     0.00000
  in kB       1.67227    -2.42432     3.11065     0.00000     1.38197     0.00000
  external pressure =        0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.65
      direct lattice vectors                 reciprocal lattice vectors
     4.377183990  0.000000000  0.000000000     0.228457383  0.000000000  0.000000000
     0.000000000  4.393310542 -0.456170863     0.000000000  0.225298504 -0.022346250
     0.000000000  0.610827851  6.158465171     0.000000000  0.016688348  0.160722885

  length of vectors
     4.377183990  4.416929858  6.188683538     0.228457383  0.226403999  0.161586964


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E-13 0.641E+00 0.542E-01   0.432E-15 -.108E+01 -.306E-01   0.000E+00 0.463E+00 -.291E-01   -.916E-15 -.126E-03 -.650E-03
   -.146E-13 -.307E-01 0.147E+00   -.128E-14 -.180E+00 -.162E+00   0.000E+00 0.266E+00 0.961E-02   0.105E-14 0.174E-04 -.661E-03
   -.334E-13 0.306E-01 -.147E+00   0.255E-14 0.180E+00 0.162E+00   0.000E+00 -.266E+00 -.961E-02   -.834E-15 -.174E-04 0.661E-03
   -.132E-13 -.641E+00 -.542E-01   -.247E-14 0.108E+01 0.306E-01   0.000E+00 -.463E+00 0.291E-01   0.103E-14 0.126E-03 0.650E-03
 -----------------------------------------------------------------------------------------------
   -.940E-13 0.151E-05 0.151E-04   -.776E-15 -.888E-15 0.347E-17   0.000E+00 0.555E-16 0.347E-17   0.328E-15 0.283E-11 0.885E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28289      3.68146      4.28651         0.000000      0.019223     -0.006142
      1.09430      1.47363      4.51278         0.000000      0.054811     -0.005870
      3.28289      3.53050      1.18952         0.000000     -0.054811      0.005870
      1.09430      1.32268      1.41579         0.000000     -0.019223      0.006142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37495579 eV

  energy  without entropy=      -16.38254489  energy(sigma->0) =      -16.37748549
 
 d Force = 0.1512261E-02[ 0.899E-03, 0.213E-02]  d Energy = 0.2913245E-03 0.122E-02
 d Force =-0.2994812E-01[-0.417E-01,-0.182E-01]  d Ewald  = 0.2986127E+00-0.329E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0166
     LOOP+:  cpu time    4.6543: real time    4.7215


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0103
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8864: real time    0.8907
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9013: real time    0.9130

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1986775E-03  (-0.4700089E-02)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1825064 magnetization 

 Broyden mixing:
  rms(total) = 0.60734E-02    rms(broyden)= 0.60729E-02
  rms(prec ) = 0.10684E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96489582
  Ewald energy   TEWEN  =      -658.04938943
  -Hartree energ DENC   =       -20.73736071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48309976
  PAW double counting   =      1140.66482925     -925.04189016
  entropy T*S    EENTRO =         0.00745156
  eigenvalues    EBANDS =        38.42641765
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37515387 eV

  energy without entropy =      -16.38260543  energy(sigma->0) =      -16.37763772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0120
    SETDIJ:  cpu time    0.0103: real time    0.0123
     EDDAV:  cpu time    0.9578: real time    0.9590
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9804: real time    0.9935

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.1333855E-03  (-0.1942181E-03)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1830137 magnetization 

 Broyden mixing:
  rms(total) = 0.35728E-02    rms(broyden)= 0.35727E-02
  rms(prec ) = 0.65894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4402
  1.4402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96489582
  Ewald energy   TEWEN  =      -658.04938943
  -Hartree energ DENC   =       -20.74617597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48432423
  PAW double counting   =      1140.32468096     -924.70139330
  entropy T*S    EENTRO =         0.00745184
  eigenvalues    EBANDS =        38.43597515
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37528725 eV

  energy without entropy =      -16.38273909  energy(sigma->0) =      -16.37777120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0121
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9634: real time    0.9682
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9771: real time    0.9920

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.2879079E-04  (-0.6440333E-05)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1827418 magnetization 

 Broyden mixing:
  rms(total) = 0.11320E-02    rms(broyden)= 0.11320E-02
  rms(prec ) = 0.19398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6960
  1.0461  2.3459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96489582
  Ewald energy   TEWEN  =      -658.04938943
  -Hartree energ DENC   =       -20.75725990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48620516
  PAW double counting   =      1139.49327905     -923.86985852
  entropy T*S    EENTRO =         0.00745250
  eigenvalues    EBANDS =        38.44883526
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37525846 eV

  energy without entropy =      -16.38271097  energy(sigma->0) =      -16.37774263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6432: real time    0.6463
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6570: real time    0.6698

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1079398E-05  (-0.7388842E-06)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1826472 magnetization 

 Broyden mixing:
  rms(total) = 0.32323E-03    rms(broyden)= 0.32323E-03
  rms(prec ) = 0.46979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7915
  1.0241  2.5777  1.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96489582
  Ewald energy   TEWEN  =      -658.04938943
  -Hartree energ DENC   =       -20.76119281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48692925
  PAW double counting   =      1139.32479212     -923.70111982
  entropy T*S    EENTRO =         0.00745234
  eigenvalues    EBANDS =        38.45324174
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37525738 eV

  energy without entropy =      -16.38270973  energy(sigma->0) =      -16.37774150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5927: real time    0.5958
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5975: real time    0.6092

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1117526E-06  (-0.1271835E-06)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1826472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96489582
  Ewald energy   TEWEN  =      -658.04938943
  -Hartree energ DENC   =       -20.76132501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48702398
  PAW double counting   =      1139.45992943     -923.83601242
  entropy T*S    EENTRO =         0.00745201
  eigenvalues    EBANDS =        38.45322417
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37525750 eV

  energy without entropy =      -16.38270951  energy(sigma->0) =      -16.37774150


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8467       2 -85.8474       3 -85.8474       4 -85.8467
 
 
 
 E-fermi :   7.0660     XC(G=0):  -9.6097     alpha+bet :-11.9604


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2635      2.00000
      2      -2.8344      2.00000
      3      -0.3207      2.00000
      4       1.5467      2.00000
      5       2.4968      2.00000
      6       3.5878      2.00000
      7       3.5966      2.00000
      8       5.4356      2.00000
      9       5.4905      2.00000
     10       5.5257      2.00000
     11       9.3022     -0.00000
     12      10.3251     -0.00000
     13      10.3500     -0.00000
     14      10.4080     -0.00000
     15      11.7700     -0.00000
     16      11.9275     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1504      2.00000
      2      -2.7196      2.00000
      3      -0.7176      2.00000
      4       1.6547      2.00000
      5       2.0014      2.00000
      6       3.7060      2.00000
      7       3.8609      2.00000
      8       5.2685      2.00000
      9       5.5929      2.00000
     10       5.9431      2.00000
     11       9.5844     -0.00000
     12       9.6741     -0.00000
     13       9.7787     -0.00000
     14      10.5173     -0.00000
     15      11.5864     -0.00000
     16      11.7407     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8133      2.00000
      2      -2.3770      2.00000
      3      -1.6049      2.00000
      4       0.9841      2.00000
      5       1.9742      2.00000
      6       4.1089      2.00000
      7       4.4549      2.00000
      8       4.6943      2.00000
      9       6.0369      2.00000
     10       6.7422      2.04435
     11       8.2220     -0.00000
     12       8.4447     -0.00000
     13      10.2545     -0.00000
     14      10.7846     -0.00000
     15      10.8401     -0.00000
     16      11.0992     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2604      2.00000
      2      -2.5974      2.00000
      3      -1.8124      2.00000
      4      -0.0853      2.00000
      5       2.4881      2.00000
      6       3.9356      2.00000
      7       4.7891      2.00000
      8       5.2123      2.00000
      9       6.7540      2.04980
     10       6.8864      2.02208
     11       7.2144      0.05270
     12       7.6188     -0.00066
     13       8.9095     -0.00000
     14       9.6429     -0.00000
     15      11.3505     -0.00000
     16      11.9743     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5093      2.00000
      2      -3.5093      2.00000
      3      -1.0390      2.00000
      4      -1.0390      2.00000
      5       3.1629      2.00000
      6       3.1629      2.00000
      7       5.7243      2.00000
      8       5.7243      2.00000
      9       6.1283      2.00000
     10       6.1283      2.00000
     11       7.7219     -0.00004
     12       7.7219     -0.00004
     13       8.5765     -0.00000
     14       8.5765     -0.00000
     15      11.9822     -0.00000
     16      11.9822     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1514      2.00000
      2      -2.7207      2.00000
      3      -0.7267      2.00000
      4       1.6538      2.00000
      5       1.9906      2.00000
      6       3.7352      2.00000
      7       3.8546      2.00000
      8       5.2647      2.00000
      9       5.6694      2.00000
     10       5.8923      2.00000
     11       9.5745     -0.00000
     12       9.7058     -0.00000
     13       9.7634     -0.00000
     14      10.5160     -0.00000
     15      11.5840     -0.00000
     16      11.6055     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0395      2.00000
      2      -2.6068      2.00000
      3      -0.9851      2.00000
      4       1.6936      2.00000
      5       1.7601      2.00000
      6       3.1522      2.00000
      7       4.7625      2.00000
      8       5.0867      2.00000
      9       5.1103      2.00000
     10       6.8527      2.06149
     11       8.1270     -0.00000
     12      10.1763     -0.00000
     13      10.2939     -0.00000
     14      10.5569     -0.00000
     15      10.6223     -0.00000
     16      11.0720     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7066      2.00000
      2      -2.2673      2.00000
      3      -1.6787      2.00000
      4       0.9171      2.00000
      5       2.0713      2.00000
      6       3.0525      2.00000
      7       4.6170      2.00000
      8       5.0665      2.00000
      9       5.7833      2.00000
     10       6.6318      2.00884
     11       7.9665     -0.00000
     12       8.8259     -0.00000
     13      10.0488     -0.00000
     14      10.7587     -0.00000
     15      10.9306     -0.00000
     16      11.3854     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1632      2.00000
      2      -2.5670      2.00000
      3      -1.7102      2.00000
      4      -0.0437      2.00000
      5       2.5698      2.00000
      6       3.4564      2.00000
      7       3.9393      2.00000
      8       5.3137      2.00000
      9       5.5485      2.00000
     10       6.7822      2.06209
     11       7.4961     -0.00954
     12       8.9471     -0.00000
     13       9.0294     -0.00000
     14      10.9149     -0.00000
     15      11.1701     -0.00000
     16      11.3950     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4328      2.00000
      2      -3.4328      2.00000
      3      -0.9545      2.00000
      4      -0.9545      2.00000
      5       3.2165      2.00000
      6       3.2165      2.00000
      7       4.2375      2.00000
      8       4.2375      2.00000
      9       6.3852      2.00002
     10       6.3852      2.00002
     11       7.8251     -0.00000
     12       7.8251     -0.00000
     13      10.0874     -0.00000
     14      10.0874     -0.00000
     15      11.4311     -0.00000
     16      11.4311     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8172      2.00000
      2      -2.3811      2.00000
      3      -1.6226      2.00000
      4       0.9638      2.00000
      5       1.9706      2.00000
      6       4.1483      2.00000
      7       4.4812      2.00000
      8       4.6834      2.00000
      9       6.0971      2.00000
     10       6.7436      2.04500
     11       8.2292     -0.00000
     12       8.4953     -0.00000
     13      10.2617     -0.00000
     14      10.8313     -0.00000
     15      10.8347     -0.00000
     16      11.0392     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7095      2.00000
      2      -2.2704      2.00000
      3      -1.6912      2.00000
      4       0.9027      2.00000
      5       2.0687      2.00000
      6       3.0731      2.00000
      7       4.6095      2.00000
      8       5.0942      2.00000
      9       5.8074      2.00000
     10       6.6448      2.01118
     11       7.9873     -0.00000
     12       8.8390     -0.00000
     13      10.0829     -0.00000
     14      10.7619     -0.00000
     15      10.9262     -0.00000
     16      11.3408     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3915      2.00000
      2      -1.9716      2.00000
      3      -1.9424      2.00000
      4       0.6189      2.00000
      5       2.3549      2.00000
      6       2.3645      2.00000
      7       4.3524      2.00000
      8       4.3773      2.00000
      9       5.1119      2.00000
     10       7.2828     -0.06356
     11       7.3074     -0.07082
     12       9.4934     -0.00000
     13      10.0894     -0.00000
     14      11.1567     -0.00000
     15      11.1716     -0.00000
     16      12.2817     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8823      2.00000
      2      -2.5302      2.00000
      3      -1.4136      2.00000
      4       0.0205      2.00000
      5       2.3217      2.00000
      6       2.8021      2.00000
      7       3.8288      2.00000
      8       3.9159      2.00000
      9       4.3769      2.00000
     10       5.9975      2.00000
     11       8.6030     -0.00000
     12       9.9469     -0.00000
     13      10.7852     -0.00000
     14      10.8378     -0.00000
     15      11.0255     -0.00000
     16      11.8118     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2278      2.00000
      2      -3.2278      2.00000
      3      -0.7253      2.00000
      4      -0.7253      2.00000
      5       2.8636      2.00000
      6       2.8636      2.00000
      7       3.3548      2.00000
      8       3.3548      2.00000
      9       4.9846      2.00000
     10       4.9846      2.00000
     11       9.7725     -0.00000
     12       9.7725     -0.00000
     13      10.3117     -0.00000
     14      10.3117     -0.00000
     15      11.9863     -0.00000
     16      11.9863     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2688      2.00000
      2      -2.6151      2.00000
      3      -1.8212      2.00000
      4      -0.1048      2.00000
      5       2.4808      2.00000
      6       3.9223      2.00000
      7       4.8271      2.00000
      8       5.2657      2.00000
      9       6.7979      2.06740
     10       6.9074      1.97653
     11       7.2759     -0.05904
     12       7.6581     -0.00023
     13       8.9283     -0.00000
     14       9.7012     -0.00000
     15      11.3335     -0.00000
     16      11.8302     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1705      2.00000
      2      -2.5824      2.00000
      3      -1.7180      2.00000
      4      -0.0606      2.00000
      5       2.5635      2.00000
      6       3.4871      2.00000
      7       3.9281      2.00000
      8       5.3377      2.00000
      9       5.5840      2.00000
     10       6.8277      2.07057
     11       7.5209     -0.00597
     12       8.9974     -0.00000
     13       9.0750     -0.00000
     14      10.9219     -0.00000
     15      11.2236     -0.00000
     16      11.3774     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8866      2.00000
      2      -2.5385      2.00000
      3      -1.4182      2.00000
      4       0.0111      2.00000
      5       2.3361      2.00000
      6       2.7986      2.00000
      7       3.8396      2.00000
      8       3.9102      2.00000
      9       4.3930      2.00000
     10       6.0086      2.00000
     11       8.6373     -0.00000
     12       9.9556     -0.00000
     13      10.8324     -0.00000
     14      10.8712     -0.00000
     15      11.0259     -0.00000
     16      11.8195     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4581      2.00000
      2      -2.6372      2.00000
      3      -0.9602      2.00000
      4      -0.0732      2.00000
      5       1.7695      2.00000
      6       2.6578      2.00000
      7       3.1417      2.00000
      8       3.7787      2.00000
      9       3.8047      2.00000
     10       4.7844      2.00000
     11       9.4592     -0.00000
     12      10.1081     -0.00000
     13      10.2768     -0.00000
     14      11.9234     -0.00000
     15      12.0601     -0.00000
     16      12.4758     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9833      2.00000
      2      -2.9833      2.00000
      3      -0.4451      2.00000
      4      -0.4451      2.00000
      5       1.9097      2.00000
      6       1.9097      2.00000
      7       3.5081      2.00000
      8       3.5081      2.00000
      9       3.9771      2.00000
     10       3.9771      2.00000
     11       9.5283     -0.00000
     12       9.5283     -0.00000
     13      11.5133     -0.00000
     14      11.5133     -0.00000
     15      12.3950     -0.00000
     16      12.3950     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5331      2.00000
      2      -3.5127      2.00000
      3      -1.0645      2.00000
      4      -1.0424      2.00000
      5       3.1442      2.00000
      6       3.1592      2.00000
      7       5.7432      2.00000
      8       5.7686      2.00000
      9       6.1881      2.00000
     10       6.1959      2.00000
     11       7.7388     -0.00002
     12       7.7666     -0.00001
     13       8.6306     -0.00000
     14       8.6359     -0.00000
     15      11.8854     -0.00000
     16      11.9019     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4548      2.00000
      2      -3.4352      2.00000
      3      -0.9783      2.00000
      4      -0.9569      2.00000
      5       3.1995      2.00000
      6       3.2137      2.00000
      7       4.2592      2.00000
      8       4.2770      2.00000
      9       6.4082      2.00003
     10       6.4281      2.00006
     11       7.8722     -0.00000
     12       7.8859     -0.00000
     13      10.1390     -0.00000
     14      10.1505     -0.00000
     15      11.4105     -0.00000
     16      11.4247     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2444      2.00000
      2      -3.2276      2.00000
      3      -0.7437      2.00000
      4      -0.7249      2.00000
      5       2.8728      2.00000
      6       2.8882      2.00000
      7       3.3427      2.00000
      8       3.3543      2.00000
      9       4.9937      2.00000
     10       5.0110      2.00000
     11       9.8208     -0.00000
     12       9.8315     -0.00000
     13      10.3157     -0.00000
     14      10.3269     -0.00000
     15      12.0364     -0.00000
     16      12.0447     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9915      2.00000
      2      -2.9808      2.00000
      3      -0.4545      2.00000
      4      -0.4422      2.00000
      5       1.9098      2.00000
      6       1.9197      2.00000
      7       3.5027      2.00000
      8       3.5095      2.00000
      9       3.9768      2.00000
     10       3.9884      2.00000
     11       9.5284     -0.00000
     12       9.5350     -0.00000
     13      11.5389     -0.00000
     14      11.5441     -0.00000
     15      12.3908     -0.00000
     16      12.3983     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8651      2.00000
      2      -2.8651      2.00000
      3      -0.3066      2.00000
      4      -0.3066      2.00000
      5       1.5567      2.00000
      6       1.5567      2.00000
      7       3.5706      2.00000
      8       3.5707      2.00000
      9       3.5970      2.00000
     10       3.5970      2.00000
     11       9.2458     -0.00000
     12       9.2458     -0.00000
     13      12.3269     -0.00000
     14      12.3269     -0.00000
     15      12.4486     -0.00000
     16      12.4486     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1184      2.00000
      2      -3.2517      2.00000
      3      -0.1700      2.00000
      4       1.9256      2.00000
      5       2.3000      2.00000
      6       3.6852      2.00000
      7       3.7321      2.00000
      8       5.1794      2.00000
      9       5.2606      2.00000
     10       6.4424      2.00010
     11       8.8017     -0.00000
     12       9.4296     -0.00000
     13      10.4657     -0.00000
     14      10.4908     -0.00000
     15      11.3361     -0.00000
     16      12.0151     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0052      2.00000
      2      -3.1376      2.00000
      3      -0.5682      2.00000
      4       1.4704      2.00000
      5       2.4086      2.00000
      6       3.8200      2.00000
      7       3.9978      2.00000
      8       5.3283      2.00000
      9       5.5317      2.00000
     10       6.2928      2.00000
     11       8.9003     -0.00000
     12       9.7232     -0.00000
     13       9.8346     -0.00000
     14       9.9041     -0.00000
     15      11.3097     -0.00000
     16      11.5028     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6680      2.00000
      2      -2.7970      2.00000
      3      -1.4574      2.00000
      4       0.5057      2.00000
      5       2.7295      2.00000
      6       4.2298      2.00000
      7       4.5930      2.00000
      8       5.4327      2.00000
      9       5.7682      2.00000
     10       6.5033      2.00051
     11       8.3603     -0.00000
     12       8.5511     -0.00000
     13       9.2806     -0.00000
     14       9.9721     -0.00000
     15      10.4069     -0.00000
     16      11.1932     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2      -2.4509      2.00000
      3      -2.2366      2.00000
      4      -0.5337      2.00000
      5       3.2462      2.00000
      6       4.6668      2.00000
      7       4.9587      2.00000
      8       5.3504      2.00000
      9       6.4782      2.00026
     10       7.0247      1.34185
     11       7.2616     -0.04531
     12       7.3469     -0.06323
     13       8.6138     -0.00000
     14       9.2410     -0.00000
     15       9.7995     -0.00000
     16      11.2597     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3635      2.00000
      2      -3.3635      2.00000
      3      -1.4715      2.00000
      4      -1.4715      2.00000
      5       3.9237      2.00000
      6       3.9237      2.00000
      7       5.8637      2.00000
      8       5.8637      2.00000
      9       6.2651      2.00000
     10       6.2651      2.00000
     11       7.4374     -0.02470
     12       7.4374     -0.02470
     13       8.1798     -0.00000
     14       8.1798     -0.00000
     15      10.4835     -0.00000
     16      10.4835     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0056      2.00000
      2      -3.1401      2.00000
      3      -0.5794      2.00000
      4       1.4655      2.00000
      5       2.4105      2.00000
      6       3.8715      2.00000
      7       3.9726      2.00000
      8       5.4019      2.00000
      9       5.4733      2.00000
     10       6.2867      2.00000
     11       8.8957     -0.00000
     12       9.7104     -0.00000
     13       9.8580     -0.00000
     14       9.8939     -0.00000
     15      11.3078     -0.00000
     16      11.5403     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8936      2.00000
      2      -3.0269      2.00000
      3      -0.8377      2.00000
      4       1.1840      2.00000
      5       2.5168      2.00000
      6       3.2735      2.00000
      7       4.8176      2.00000
      8       4.9018      2.00000
      9       5.8550      2.00000
     10       6.6773      2.01909
     11       8.2505     -0.00000
     12       9.0285     -0.00000
     13       9.9801     -0.00000
     14      10.3016     -0.00000
     15      10.6983     -0.00000
     16      11.4885     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5606      2.00000
      2      -2.6897      2.00000
      3      -1.5315      2.00000
      4       0.4376      2.00000
      5       2.8299      2.00000
      6       3.1775      2.00000
      7       4.7620      2.00000
      8       5.4356      2.00000
      9       5.9270      2.00000
     10       6.7649      2.05481
     11       7.6715     -0.00016
     12       8.4939     -0.00000
     13       9.3415     -0.00000
     14      10.2073     -0.00000
     15      11.2252     -0.00000
     16      11.5219     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0171      2.00000
      2      -2.4203      2.00000
      3      -2.1375      2.00000
      4      -0.4965      2.00000
      5       3.3306      2.00000
      6       3.5830      2.00000
      7       4.6931      2.00000
      8       5.2886      2.00000
      9       5.4493      2.00000
     10       6.9222      1.93291
     11       7.1752      0.21143
     12       8.6783     -0.00000
     13       9.0700     -0.00000
     14       9.8842     -0.00000
     15      10.8041     -0.00000
     16      11.1600     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2865      2.00000
      2      -3.2865      2.00000
      3      -1.3909      2.00000
      4      -1.3909      2.00000
      5       3.9704      2.00000
      6       3.9704      2.00000
      7       4.3830      2.00000
      8       4.3830      2.00000
      9       6.0810      2.00000
     10       6.0810      2.00000
     11       7.9627     -0.00000
     12       7.9627     -0.00000
     13       9.7107     -0.00000
     14       9.7107     -0.00000
     15      10.5294     -0.00000
     16      10.5294     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6707      2.00000
      2      -2.8040      2.00000
      3      -1.4778      2.00000
      4       0.4933      2.00000
      5       2.7315      2.00000
      6       4.2857      2.00000
      7       4.6033      2.00000
      8       5.4081      2.00000
      9       5.8246      2.00000
     10       6.5065      2.00055
     11       8.3641     -0.00000
     12       8.5972     -0.00000
     13       9.2685     -0.00000
     14       9.9760     -0.00000
     15      10.4724     -0.00000
     16      11.1553     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5629      2.00000
      2      -2.6942      2.00000
      3      -1.5458      2.00000
      4       0.4288      2.00000
      5       2.8301      2.00000
      6       3.2022      2.00000
      7       4.7744      2.00000
      8       5.4238      2.00000
      9       5.9538      2.00000
     10       6.7786      2.06066
     11       7.6954     -0.00008
     12       8.5061     -0.00000
     13       9.3331     -0.00000
     14      10.2330     -0.00000
     15      11.2462     -0.00000
     16      11.4652     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2449      2.00000
      2      -2.3698      2.00000
      3      -1.8252      2.00000
      4       0.1445      2.00000
      5       2.4891      2.00000
      6       3.1175      2.00000
      7       4.0790      2.00000
      8       5.1753      2.00000
      9       5.2483      2.00000
     10       6.9812      1.65126
     11       7.4196     -0.03140
     12       9.1770     -0.00000
     13       9.6251     -0.00000
     14      10.6136     -0.00000
     15      11.3008     -0.00000
     16      11.9001     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7355      2.00000
      2      -2.3831      2.00000
      3      -1.8478      2.00000
      4      -0.4418      2.00000
      5       2.4488      2.00000
      6       3.5575      2.00000
      7       3.9749      2.00000
      8       4.0632      2.00000
      9       4.7408      2.00000
     10       5.6856      2.00000
     11       8.7333     -0.00000
     12      10.0586     -0.00000
     13      10.4016     -0.00000
     14      10.5598     -0.00000
     15      10.9505     -0.00000
     16      11.4352     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0808      2.00000
      2      -3.0808      2.00000
      3      -1.1713      2.00000
      4      -1.1713      2.00000
      5       2.9918      2.00000
      6       2.9918      2.00000
      7       4.1122      2.00000
      8       4.1122      2.00000
      9       4.7117      2.00000
     10       4.7117      2.00000
     11       9.8768     -0.00000
     12       9.8768     -0.00000
     13      10.5727     -0.00000
     14      10.5727     -0.00000
     15      11.0852     -0.00000
     16      11.0852     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1215      2.00000
      2      -2.4713      2.00000
      3      -2.2496      2.00000
      4      -0.5459      2.00000
      5       3.2469      2.00000
      6       4.6635      2.00000
      7       4.9657      2.00000
      8       5.4172      2.00000
      9       6.5184      2.00075
     10       7.0422      1.20049
     11       7.2927     -0.06801
     12       7.4064     -0.03693
     13       8.6447     -0.00000
     14       9.2796     -0.00000
     15       9.7972     -0.00000
     16      11.2600     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0232      2.00000
      2      -2.4382      2.00000
      3      -2.1481      2.00000
      4      -0.5063      2.00000
      5       3.3298      2.00000
      6       3.6196      2.00000
      7       4.6671      2.00000
      8       5.3144      2.00000
      9       5.4743      2.00000
     10       6.9665      1.73783
     11       7.1974      0.11212
     12       8.7257     -0.00000
     13       9.1110     -0.00000
     14       9.8623     -0.00000
     15      10.8831     -0.00000
     16      11.1716     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7392      2.00000
      2      -2.3933      2.00000
      3      -1.8538      2.00000
      4      -0.4462      2.00000
      5       2.4665      2.00000
      6       3.5571      2.00000
      7       3.9859      2.00000
      8       4.0666      2.00000
      9       4.7333      2.00000
     10       5.6953      2.00000
     11       8.7655     -0.00000
     12      10.0492     -0.00000
     13      10.3926     -0.00000
     14      10.6312     -0.00000
     15      10.9879     -0.00000
     16      11.4452     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3105      2.00000
      2      -2.4905      2.00000
      3      -1.4059      2.00000
      4      -0.5383      2.00000
      5       1.8956      2.00000
      6       2.7867      2.00000
      7       3.5003      2.00000
      8       3.9021      2.00000
      9       4.5074      2.00000
     10       4.6008      2.00000
     11       9.9960     -0.00000
     12      10.3034     -0.00000
     13      10.3739     -0.00000
     14      10.9065     -0.00000
     15      11.3212     -0.00000
     16      12.0674     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8358      2.00000
      2      -2.8358      2.00000
      3      -0.9040      2.00000
      4      -0.9040      2.00000
      5       2.0378      2.00000
      6       2.0378      2.00000
      7       3.6599      2.00000
      8       3.6599      2.00000
      9       4.3326      2.00000
     10       4.3326      2.00000
     11      10.0499     -0.00000
     12      10.0499     -0.00000
     13      10.9288     -0.00000
     14      10.9288     -0.00000
     15      11.7015     -0.00000
     16      11.7015     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3875      2.00000
      2      -3.3667      2.00000
      3      -1.4978      2.00000
      4      -1.4736      2.00000
      5       3.8996      2.00000
      6       3.9257      2.00000
      7       5.8802      2.00000
      8       5.9062      2.00000
      9       6.3269      2.00000
     10       6.3363      2.00000
     11       7.4553     -0.01895
     12       7.4843     -0.01178
     13       8.2207     -0.00000
     14       8.2366     -0.00000
     15      10.4536     -0.00000
     16      10.4964     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3091      2.00000
      2      -3.2890      2.00000
      3      -1.4144      2.00000
      4      -1.3910      2.00000
      5       3.9475      2.00000
      6       3.9726      2.00000
      7       4.4067      2.00000
      8       4.4250      2.00000
      9       6.0941      2.00000
     10       6.1157      2.00000
     11       8.0043     -0.00000
     12       8.0190     -0.00000
     13       9.7579     -0.00000
     14       9.7764     -0.00000
     15      10.5154     -0.00000
     16      10.5557     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0983      2.00000
      2      -3.0811      2.00000
      3      -1.1886      2.00000
      4      -1.1681      2.00000
      5       3.0039      2.00000
      6       3.0198      2.00000
      7       4.0897      2.00000
      8       4.1132      2.00000
      9       4.7161      2.00000
     10       4.7323      2.00000
     11       9.9155     -0.00000
     12       9.9258     -0.00000
     13      10.5490     -0.00000
     14      10.5783     -0.00000
     15      11.1283     -0.00000
     16      11.1521     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8447      2.00000
      2      -2.8338      2.00000
      3      -0.9122      2.00000
      4      -0.8990      2.00000
      5       2.0396      2.00000
      6       2.0498      2.00000
      7       3.6519      2.00000
      8       3.6658      2.00000
      9       4.3268      2.00000
     10       4.3350      2.00000
     11      10.0521     -0.00000
     12      10.0645     -0.00000
     13      10.9276     -0.00000
     14      10.9434     -0.00000
     15      11.7197     -0.00000
     16      11.7298     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7179      2.00000
      2      -2.7179      2.00000
      3      -0.7712      2.00000
      4      -0.7712      2.00000
      5       1.6836      2.00000
      6       1.6836      2.00000
      7       3.2904      2.00000
      8       3.2904      2.00000
      9       4.3942      2.00000
     10       4.3942      2.00000
     11       9.7936     -0.00000
     12       9.7936     -0.00000
     13      11.0125     -0.00000
     14      11.0125     -0.00000
     15      12.4707     -0.00000
     16      12.4707     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1251      2.00000
      2      -2.4661      2.00000
      3      -2.2410      2.00000
      4      -0.5592      2.00000
      5       3.2304      2.00000
      6       4.6878      2.00000
      7       4.9618      2.00000
      8       5.4128      2.00000
      9       6.5258      2.00090
     10       7.0485      1.14764
     11       7.3030     -0.07040
     12       7.4123     -0.03439
     13       8.6322     -0.00000
     14       9.2638     -0.00000
     15       9.8274     -0.00000
     16      11.2176     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0267      2.00000
      2      -2.4333      2.00000
      3      -2.1396      2.00000
      4      -0.5188      2.00000
      5       3.3137      2.00000
      6       3.6166      2.00000
      7       4.6922      2.00000
      8       5.3175      2.00000
      9       5.4807      2.00000
     10       6.9613      1.76586
     11       7.1836      0.17093
     12       8.7380     -0.00000
     13       9.1157     -0.00000
     14       9.8940     -0.00000
     15      10.8682     -0.00000
     16      11.1388     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7424      2.00000
      2      -2.3896      2.00000
      3      -1.8459      2.00000
      4      -0.4556      2.00000
      5       2.4650      2.00000
      6       3.5422      2.00000
      7       3.9916      2.00000
      8       4.0747      2.00000
      9       4.7442      2.00000
     10       5.6832      2.00000
     11       8.7594     -0.00000
     12      10.0739     -0.00000
     13      10.3972     -0.00000
     14      10.6349     -0.00000
     15      10.9953     -0.00000
     16      11.4175     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3131      2.00000
      2      -2.4893      2.00000
      3      -1.3995      2.00000
      4      -0.5416      2.00000
      5       1.8967      2.00000
      6       2.7918      2.00000
      7       3.4981      2.00000
      8       3.8863      2.00000
      9       4.5015      2.00000
     10       4.6067      2.00000
     11      10.0004     -0.00000
     12      10.3243     -0.00000
     13      10.3684     -0.00000
     14      10.9269     -0.00000
     15      11.3081     -0.00000
     16      12.0654     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8369      2.00000
      2      -2.8369      2.00000
      3      -0.9010      2.00000
      4      -0.9010      2.00000
      5       2.0414      2.00000
      6       2.0414      2.00000
      7       3.6478      2.00000
      8       3.6478      2.00000
      9       4.3329      2.00000
     10       4.3329      2.00000
     11      10.0639     -0.00000
     12      10.0639     -0.00000
     13      10.9390     -0.00000
     14      10.9390     -0.00000
     15      11.6911     -0.00000
     16      11.6911     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6732      2.00000
      2      -2.7981      2.00000
      3      -1.4725      2.00000
      4       0.4793      2.00000
      5       2.7202      2.00000
      6       4.2831      2.00000
      7       4.6001      2.00000
      8       5.4356      2.00000
      9       5.8294      2.00000
     10       6.5093      2.00059
     11       8.3713     -0.00000
     12       8.6012     -0.00000
     13       9.2933     -0.00000
     14       9.9615     -0.00000
     15      10.4538     -0.00000
     16      11.1452     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5653      2.00000
      2      -2.6884      2.00000
      3      -1.5412      2.00000
      4       0.4168      2.00000
      5       2.8190      2.00000
      6       3.2013      2.00000
      7       4.7817      2.00000
      8       5.4389      2.00000
      9       5.9486      2.00000
     10       6.7859      2.06350
     11       7.7056     -0.00006
     12       8.4892     -0.00000
     13       9.3525     -0.00000
     14      10.2406     -0.00000
     15      11.2413     -0.00000
     16      11.4544     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2471      2.00000
      2      -2.3643      2.00000
      3      -1.8228      2.00000
      4       0.1382      2.00000
      5       2.4910      2.00000
      6       3.1070      2.00000
      7       4.0751      2.00000
      8       5.1866      2.00000
      9       5.2558      2.00000
     10       6.9647      1.74721
     11       7.4121     -0.03447
     12       9.1933     -0.00000
     13       9.6448     -0.00000
     14      10.6213     -0.00000
     15      11.2987     -0.00000
     16      11.8817     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7375      2.00000
      2      -2.3831      2.00000
      3      -1.8430      2.00000
      4      -0.4419      2.00000
      5       2.4534      2.00000
      6       3.5481      2.00000
      7       3.9819      2.00000
      8       4.0490      2.00000
      9       4.7469      2.00000
     10       5.6711      2.00000
     11       8.7243     -0.00000
     12      10.0765     -0.00000
     13      10.4183     -0.00000
     14      10.5821     -0.00000
     15      10.9395     -0.00000
     16      11.4341     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0821      2.00000
      2      -3.0821      2.00000
      3      -1.1680      2.00000
      4      -1.1680      2.00000
      5       2.9980      2.00000
      6       2.9980      2.00000
      7       4.1012      2.00000
      8       4.1012      2.00000
      9       4.7045      2.00000
     10       4.7045      2.00000
     11       9.8699     -0.00000
     12       9.8699     -0.00000
     13      10.5849     -0.00000
     14      10.5849     -0.00000
     15      11.1046     -0.00000
     16      11.1046     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0068      2.00000
      2      -3.1371      2.00000
      3      -0.5754      2.00000
      4       1.4542      2.00000
      5       2.4048      2.00000
      6       3.8702      2.00000
      7       3.9699      2.00000
      8       5.4042      2.00000
      9       5.4933      2.00000
     10       6.2877      2.00000
     11       8.9040     -0.00000
     12       9.7171     -0.00000
     13       9.8637     -0.00000
     14       9.8926     -0.00000
     15      11.2943     -0.00000
     16      11.5263     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8948      2.00000
      2      -3.0239      2.00000
      3      -0.8348      2.00000
      4       1.1763      2.00000
      5       2.5111      2.00000
      6       3.2754      2.00000
      7       4.8128      2.00000
      8       4.8979      2.00000
      9       5.8727      2.00000
     10       6.6816      2.02038
     11       8.2574     -0.00000
     12       9.0408     -0.00000
     13       9.9614     -0.00000
     14      10.2970     -0.00000
     15      10.6972     -0.00000
     16      11.4918     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5618      2.00000
      2      -2.6869      2.00000
      3      -1.5306      2.00000
      4       0.4354      2.00000
      5       2.8245      2.00000
      6       3.1827      2.00000
      7       4.7463      2.00000
      8       5.4473      2.00000
      9       5.9187      2.00000
     10       6.7734      2.05854
     11       7.6867     -0.00010
     12       8.4744     -0.00000
     13       9.3532     -0.00000
     14      10.1969     -0.00000
     15      11.2415     -0.00000
     16      11.5217     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0181      2.00000
      2      -2.4205      2.00000
      3      -2.1350      2.00000
      4      -0.4959      2.00000
      5       3.3258      2.00000
      6       3.5901      2.00000
      7       4.6859      2.00000
      8       5.2811      2.00000
      9       5.4579      2.00000
     10       6.9125      1.96262
     11       7.1565      0.31453
     12       8.6990     -0.00000
     13       9.0619     -0.00000
     14       9.8908     -0.00000
     15      10.8274     -0.00000
     16      11.1706     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2873      2.00000
      2      -3.2873      2.00000
      3      -1.3890      2.00000
      4      -1.3890      2.00000
      5       3.9662      2.00000
      6       3.9662      2.00000
      7       4.3912      2.00000
      8       4.3912      2.00000
      9       6.0647      2.00000
     10       6.0647      2.00000
     11       7.9526     -0.00000
     12       7.9526     -0.00000
     13       9.7341     -0.00000
     14       9.7341     -0.00000
     15      10.5357     -0.00000
     16      10.5357     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6915      2.00000
      2      -4.0226      2.00000
      3       0.2793      2.00000
      4       1.0098      2.00000
      5       4.0530      2.00000
      6       4.0644      2.00000
      7       4.1190      2.00000
      8       4.6113      2.00000
      9       4.6857      2.00000
     10       6.3328      2.00000
     11       8.3934     -0.00000
     12       9.8240     -0.00000
     13      10.4843     -0.00000
     14      10.7081     -0.00000
     15      10.8650     -0.00000
     16      10.8886     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5783      2.00000
      2      -3.9090      2.00000
      3      -0.1243      2.00000
      4       0.5912      2.00000
      5       4.1731      2.00000
      6       4.1931      2.00000
      7       4.3886      2.00000
      8       4.7585      2.00000
      9       4.9714      2.00000
     10       6.4402      2.00009
     11       8.1496     -0.00000
     12      10.1200     -0.00000
     13      10.2390     -0.00000
     14      10.2440     -0.00000
     15      10.4997     -0.00000
     16      10.7072     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2407      2.00000
      2      -3.5705      2.00000
      3      -1.0208      2.00000
      4      -0.3255      2.00000
      5       4.4939      2.00000
      6       4.6099      2.00000
      7       4.9759      2.00000
      8       5.2027      2.00000
      9       5.5720      2.00000
     10       6.7516      2.04871
     11       7.5313     -0.00485
     12       8.7572     -0.00000
     13       9.0425     -0.00000
     14       9.3537     -0.00000
     15       9.6865     -0.00000
     16       9.7456     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6868      2.00000
      2      -3.0146      2.00000
      3      -2.0189      2.00000
      4      -1.3361      2.00000
      5       5.0061      2.00000
      6       5.2878      2.00000
      7       5.7103      2.00000
      8       5.9205      2.00000
      9       6.1105      2.00000
     10       6.9514      1.81503
     11       7.1572      0.30997
     12       7.4222     -0.03034
     13       7.9378     -0.00000
     14       8.0264     -0.00000
     15       8.4989     -0.00000
     16       8.9110     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9341      2.00000
      2      -2.9341      2.00000
      3      -2.2581      2.00000
      4      -2.2581      2.00000
      5       5.6371      2.00000
      6       5.6371      2.00000
      7       6.2793      2.00000
      8       6.2793      2.00000
      9       6.5928      2.00412
     10       6.5928      2.00412
     11       6.8652      2.05106
     12       6.8652      2.05106
     13       7.4727     -0.01434
     14       7.4727     -0.01434
     15       8.1194     -0.00000
     16       8.1194     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5781      2.00000
      2      -3.9116      2.00000
      3      -0.1375      2.00000
      4       0.5870      2.00000
      5       4.1764      2.00000
      6       4.2595      2.00000
      7       4.3537      2.00000
      8       4.8247      2.00000
      9       4.9192      2.00000
     10       6.4342      2.00007
     11       8.1382     -0.00000
     12      10.1057     -0.00000
     13      10.2573     -0.00000
     14      10.2841     -0.00000
     15      10.4551     -0.00000
     16      10.7063     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4660      2.00000
      2      -3.7992      2.00000
      3      -0.3972      2.00000
      4       0.3192      2.00000
      5       3.6545      2.00000
      6       4.2321      2.00000
      7       4.2826      2.00000
      8       5.2854      2.00000
      9       5.8278      2.00000
     10       6.5368      2.00118
     11       7.9789     -0.00000
     12       8.6841     -0.00000
     13       9.3169     -0.00000
     14      10.2526     -0.00000
     15      10.6918     -0.00000
     16      11.0983     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1326      2.00000
      2      -3.4646      2.00000
      3      -1.0949      2.00000
      4      -0.3962      2.00000
      5       3.5630      2.00000
      6       4.1584      2.00000
      7       4.5939      2.00000
      8       6.3000      2.00000
      9       6.6915      2.02358
     10       6.7787      2.06073
     11       7.2636     -0.04768
     12       7.6199     -0.00064
     13       7.8435     -0.00000
     14       9.6958     -0.00000
     15      10.6117     -0.00000
     16      11.1940     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5882      2.00000
      2      -2.9175      2.00000
      3      -1.9874      2.00000
      4      -1.3032      2.00000
      5       3.9750      2.00000
      6       4.5804      2.00000
      7       5.0746      2.00000
      8       5.8418      2.00000
      9       6.5157      2.00070
     10       6.5263      2.00091
     11       7.2884     -0.06635
     12       7.4151     -0.03322
     13       8.0527     -0.00000
     14       8.9569     -0.00000
     15       9.5351     -0.00000
     16      10.1250     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8561      2.00000
      2      -2.8561      2.00000
      3      -2.1806      2.00000
      4      -2.1806      2.00000
      5       4.7534      2.00000
      6       4.7534      2.00000
      7       5.3009      2.00000
      8       5.3009      2.00000
      9       5.8979      2.00000
     10       5.8979      2.00000
     11       7.9409     -0.00000
     12       7.9409     -0.00000
     13       8.5554     -0.00000
     14       8.5554     -0.00000
     15       9.0346     -0.00000
     16       9.0346     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2423      2.00000
      2      -3.5777      2.00000
      3      -1.0440      2.00000
      4      -0.3368      2.00000
      5       4.4986      2.00000
      6       4.6758      2.00000
      7       4.9998      2.00000
      8       5.2415      2.00000
      9       5.5575      2.00000
     10       6.7388      2.04281
     11       7.5141     -0.00683
     12       8.7581     -0.00000
     13       9.0873     -0.00000
     14       9.3630     -0.00000
     15       9.7478     -0.00000
     16       9.7654     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1344      2.00000
      2      -3.4691      2.00000
      3      -1.1111      2.00000
      4      -0.4042      2.00000
      5       3.5917      2.00000
      6       4.1737      2.00000
      7       4.5955      2.00000
      8       6.3146      2.00000
      9       6.7041      2.02811
     10       6.7751      2.05925
     11       7.2738     -0.05739
     12       7.6212     -0.00062
     13       7.8542     -0.00000
     14       9.7099     -0.00000
     15      10.6325     -0.00000
     16      11.2483     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8157      2.00000
      2      -3.1484      2.00000
      3      -1.3894      2.00000
      4      -0.6876      2.00000
      5       2.8756      2.00000
      6       3.4658      2.00000
      7       4.8640      2.00000
      8       5.6419      2.00000
      9       6.3244      2.00000
     10       6.9371      1.87802
     11       7.2018      0.09542
     12       7.7615     -0.00001
     13       8.5965     -0.00000
     14       9.4960     -0.00000
     15      11.7035     -0.00000
     16      12.0641     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3052      2.00000
      2      -2.6339      2.00000
      3      -1.9486      2.00000
      4      -1.2588      2.00000
      5       2.8387      2.00000
      6       3.4422      2.00000
      7       4.3488      2.00000
      8       4.8994      2.00000
      9       5.4884      2.00000
     10       6.5439      2.00139
     11       7.6512     -0.00028
     12       8.6359     -0.00000
     13       9.4227     -0.00000
     14       9.8401     -0.00000
     15      11.3535     -0.00000
     16      11.9234     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6487      2.00000
      2      -2.6487      2.00000
      3      -1.9702      2.00000
      4      -1.9702      2.00000
      5       3.3872      2.00000
      6       3.3872      2.00000
      7       3.9980      2.00000
      8       3.9980      2.00000
      9       5.9789      2.00000
     10       5.9789      2.00000
     11       8.2184     -0.00000
     12       8.2184     -0.00000
     13      10.3796     -0.00000
     14      10.3796     -0.00000
     15      10.9486     -0.00000
     16      10.9486     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6919      2.00000
      2      -3.0278      2.00000
      3      -2.0419      2.00000
      4      -1.3473      2.00000
      5       5.0111      2.00000
      6       5.3586      2.00000
      7       5.7615      2.00000
      8       5.9266      2.00000
      9       6.1044      2.00000
     10       6.9631      1.75623
     11       7.1568      0.31287
     12       7.4352     -0.02547
     13       7.9769     -0.00000
     14       8.0357     -0.00000
     15       8.5788     -0.00000
     16       8.9288     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5933      2.00000
      2      -2.9282      2.00000
      3      -2.0079      2.00000
      4      -1.3121      2.00000
      5       4.0170      2.00000
      6       4.5990      2.00000
      7       5.0774      2.00000
      8       5.8667      2.00000
      9       6.4874      2.00034
     10       6.5454      2.00144
     11       7.3300     -0.06847
     12       7.3971     -0.04107
     13       8.0955     -0.00000
     14       8.9820     -0.00000
     15       9.5705     -0.00000
     16      10.2020     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3083      2.00000
      2      -2.6399      2.00000
      3      -1.9605      2.00000
      4      -1.2627      2.00000
      5       2.8595      2.00000
      6       3.4489      2.00000
      7       4.3607      2.00000
      8       4.9072      2.00000
      9       5.4904      2.00000
     10       6.5270      2.00093
     11       7.6419     -0.00036
     12       8.6427     -0.00000
     13       9.4512     -0.00000
     14       9.8869     -0.00000
     15      11.3874     -0.00000
     16      11.9905     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8781      2.00000
      2      -2.2031      2.00000
      3      -2.0556      2.00000
      4      -1.3605      2.00000
      5       2.2849      2.00000
      6       2.8783      2.00000
      7       3.1833      2.00000
      8       3.7932      2.00000
      9       5.7695      2.00000
     10       6.4270      2.00006
     11       8.0135     -0.00000
     12       8.6936     -0.00000
     13      10.9147     -0.00000
     14      11.4954     -0.00000
     15      11.5599     -0.00000
     16      12.2461     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4014      2.00000
      2      -2.4014      2.00000
      3      -1.7163      2.00000
      4      -1.7163      2.00000
      5       2.4296      2.00000
      6       2.4296      2.00000
      7       3.0337      2.00000
      8       3.0337      2.00000
      9       6.1475      2.00000
     10       6.1475      2.00000
     11       8.4131     -0.00000
     12       8.4131     -0.00000
     13      11.6342     -0.00000
     14      11.6342     -0.00000
     15      12.0953     -0.00000
     16      12.0953     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9589      2.00000
      2      -2.9366      2.00000
      3      -2.2839      2.00000
      4      -2.2599      2.00000
      5       5.6223      2.00000
      6       5.6555      2.00000
      7       6.2731      2.00000
      8       6.3006      2.00000
      9       6.6865      2.02194
     10       6.6983      2.02600
     11       6.8542      2.06044
     12       6.8833      2.02744
     13       7.4928     -0.01014
     14       7.5094     -0.00747
     15       8.1186     -0.00000
     16       8.1583     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8799      2.00000
      2      -2.8584      2.00000
      3      -2.2035      2.00000
      4      -2.1804      2.00000
      5       4.7827      2.00000
      6       4.8024      2.00000
      7       5.3061      2.00000
      8       5.3252      2.00000
      9       5.8766      2.00000
     10       5.9027      2.00000
     11       7.9235     -0.00000
     12       7.9506     -0.00000
     13       8.5804     -0.00000
     14       8.6029     -0.00000
     15       9.1032     -0.00000
     16       9.1234     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6675      2.00000
      2      -2.6490      2.00000
      3      -1.9868      2.00000
      4      -1.9668      2.00000
      5       3.4016      2.00000
      6       3.4189      2.00000
      7       3.9972      2.00000
      8       4.0160      2.00000
      9       5.9550      2.00000
     10       5.9817      2.00000
     11       8.1993     -0.00000
     12       8.2306     -0.00000
     13      10.4161     -0.00000
     14      10.4335     -0.00000
     15      11.0113     -0.00000
     16      11.0309     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4113      2.00000
      2      -2.3996      2.00000
      3      -1.7241      2.00000
      4      -1.7114      2.00000
      5       2.4327      2.00000
      6       2.4438      2.00000
      7       3.0280      2.00000
      8       3.0402      2.00000
      9       6.1341      2.00000
     10       6.1504      2.00000
     11       8.4047     -0.00000
     12       8.4242     -0.00000
     13      11.6436     -0.00000
     14      11.6600     -0.00000
     15      12.1119     -0.00000
     16      12.1245     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2827      2.00000
      2      -2.2827      2.00000
      3      -1.5913      2.00000
      4      -1.5913      2.00000
      5       2.0739      2.00000
      6       2.0739      2.00000
      7       2.6662      2.00000
      8       2.6662      2.00000
      9       6.2244      2.00000
     10       6.2244      2.00000
     11       8.5033     -0.00000
     12       8.5033     -0.00000
     13      11.3619     -0.00000
     14      11.3619     -0.00000
     15      12.8774      0.00000
     16      12.8774      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6987      2.00000
      2      -3.0185      2.00000
      3      -2.0317      2.00000
      4      -1.3612      2.00000
      5       4.9868      2.00000
      6       5.3513      2.00000
      7       5.7562      2.00000
      8       5.9358      2.00000
      9       6.1236      2.00000
     10       6.9880      1.60794
     11       7.1789      0.19340
     12       7.4471     -0.02145
     13       7.9982     -0.00000
     14       8.0206     -0.00000
     15       8.5597     -0.00000
     16       8.8859     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6000      2.00000
      2      -2.9191      2.00000
      3      -1.9984      2.00000
      4      -1.3251      2.00000
      5       4.0111      2.00000
      6       4.6079      2.00000
      7       5.0542      2.00000
      8       5.8783      2.00000
      9       6.5165      2.00071
     10       6.5290      2.00097
     11       7.3201     -0.07031
     12       7.4251     -0.02922
     13       8.1114     -0.00000
     14       8.9425     -0.00000
     15       9.5846     -0.00000
     16      10.1847     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3145      2.00000
      2      -2.6315      2.00000
      3      -1.9535      2.00000
      4      -1.2724      2.00000
      5       2.8566      2.00000
      6       3.4533      2.00000
      7       4.3715      2.00000
      8       4.8905      2.00000
      9       5.4710      2.00000
     10       6.5491      2.00157
     11       7.6680     -0.00018
     12       8.6240     -0.00000
     13       9.4288     -0.00000
     14       9.9046     -0.00000
     15      11.3976     -0.00000
     16      11.9788     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8830      2.00000
      2      -2.1964      2.00000
      3      -2.0531      2.00000
      4      -1.3639      2.00000
      5       2.2869      2.00000
      6       2.8756      2.00000
      7       3.1932      2.00000
      8       3.7794      2.00000
      9       5.7540      2.00000
     10       6.4355      2.00008
     11       8.0335     -0.00000
     12       8.6847     -0.00000
     13      10.8967     -0.00000
     14      11.5159     -0.00000
     15      11.5693     -0.00000
     16      12.2796     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4036      2.00000
      2      -2.4036      2.00000
      3      -1.7133      2.00000
      4      -1.7133      2.00000
      5       2.4366      2.00000
      6       2.4366      2.00000
      7       3.0241      2.00000
      8       3.0241      2.00000
      9       6.1417      2.00000
     10       6.1417      2.00000
     11       8.4215     -0.00000
     12       8.4215     -0.00000
     13      11.6571     -0.00000
     14      11.6571     -0.00000
     15      12.0791     -0.00000
     16      12.0791     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2470      2.00000
      2      -3.5713      2.00000
      3      -1.0336      2.00000
      4      -0.3511      2.00000
      5       4.4818      2.00000
      6       4.6709      2.00000
      7       4.9926      2.00000
      8       5.2476      2.00000
      9       5.5704      2.00000
     10       6.7579      2.05162
     11       7.5442     -0.00372
     12       8.7717     -0.00000
     13       9.1044     -0.00000
     14       9.3457     -0.00000
     15       9.7246     -0.00000
     16       9.7270     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1390      2.00000
      2      -3.4629      2.00000
      3      -1.1022      2.00000
      4      -0.4165      2.00000
      5       3.5899      2.00000
      6       4.1767      2.00000
      7       4.5790      2.00000
      8       6.3058      2.00000
      9       6.7207      2.03479
     10       6.7907      2.06517
     11       7.2927     -0.06803
     12       7.6448     -0.00033
     13       7.8348     -0.00000
     14       9.6748     -0.00000
     15      10.6440     -0.00000
     16      11.2336     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8200      2.00000
      2      -3.1425      2.00000
      3      -1.3847      2.00000
      4      -0.6940      2.00000
      5       2.8793      2.00000
      6       3.4611      2.00000
      7       4.8488      2.00000
      8       5.6557      2.00000
      9       6.3054      2.00000
     10       6.9527      1.80917
     11       7.2211      0.03303
     12       7.7478     -0.00002
     13       8.6169     -0.00000
     14       9.4753     -0.00000
     15      11.6996     -0.00000
     16      12.0785     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3090      2.00000
      2      -2.6288      2.00000
      3      -1.9485      2.00000
      4      -1.2590      2.00000
      5       2.8477      2.00000
      6       3.4300      2.00000
      7       4.3619      2.00000
      8       4.8816      2.00000
      9       5.4756      2.00000
     10       6.5463      2.00147
     11       7.6676     -0.00018
     12       8.6326     -0.00000
     13       9.4056     -0.00000
     14       9.8646     -0.00000
     15      11.3349     -0.00000
     16      11.9472     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6513      2.00000
      2      -2.6513      2.00000
      3      -1.9667      2.00000
      4      -1.9667      2.00000
      5       3.3993      2.00000
      6       3.3993      2.00000
      7       3.9815      2.00000
      8       3.9815      2.00000
      9       5.9719      2.00000
     10       5.9719      2.00000
     11       8.2288     -0.00000
     12       8.2288     -0.00000
     13      10.3582     -0.00000
     14      10.3582     -0.00000
     15      10.9759     -0.00000
     16      10.9759     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5805      2.00000
      2      -3.9084      2.00000
      3      -0.1297      2.00000
      4       0.5761      2.00000
      5       4.1678      2.00000
      6       4.2571      2.00000
      7       4.3484      2.00000
      8       4.8277      2.00000
      9       4.9280      2.00000
     10       6.4442      2.00010
     11       8.1579     -0.00000
     12      10.1183     -0.00000
     13      10.2563     -0.00000
     14      10.2880     -0.00000
     15      10.4298     -0.00000
     16      10.6901     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4683      2.00000
      2      -3.7960      2.00000
      3      -0.3917      2.00000
      4       0.3115      2.00000
      5       3.6583      2.00000
      6       4.2273      2.00000
      7       4.2742      2.00000
      8       5.2752      2.00000
      9       5.8425      2.00000
     10       6.5464      2.00148
     11       7.9941     -0.00000
     12       8.7015     -0.00000
     13       9.2949     -0.00000
     14      10.2329     -0.00000
     15      10.6823     -0.00000
     16      11.0961     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1349      2.00000
      2      -3.4615      2.00000
      3      -1.0931      2.00000
      4      -0.3985      2.00000
      5       3.5731      2.00000
      6       4.1447      2.00000
      7       4.5859      2.00000
      8       6.2856      2.00000
      9       6.7086      2.02985
     10       6.7862      2.06362
     11       7.2830     -0.06369
     12       7.6297     -0.00050
     13       7.8212     -0.00000
     14       9.6877     -0.00000
     15      10.5941     -0.00000
     16      11.2166     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5902      2.00000
      2      -2.9148      2.00000
      3      -1.9879      2.00000
      4      -1.3025      2.00000
      5       3.9887      2.00000
      6       4.5618      2.00000
      7       5.0674      2.00000
      8       5.8576      2.00000
      9       6.5024      2.00050
     10       6.5197      2.00077
     11       7.2711     -0.05508
     12       7.4249     -0.02930
     13       8.0762     -0.00000
     14       8.9564     -0.00000
     15       9.5139     -0.00000
     16      10.1522     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8577      2.00000
      2      -2.8577      2.00000
      3      -2.1785      2.00000
      4      -2.1785      2.00000
      5       4.7685      2.00000
      6       4.7685      2.00000
      7       5.2821      2.00000
      8       5.2821      2.00000
      9       5.8918      2.00000
     10       5.8918      2.00000
     11       7.9433     -0.00000
     12       7.9433     -0.00000
     13       8.5388     -0.00000
     14       8.5388     -0.00000
     15       9.0614     -0.00000
     16       9.0614     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.630 -67.067   0.002  -0.000  -0.000   0.004  -0.000  -0.000
-67.067 115.919  -0.004   0.000   0.000  -0.006   0.001   0.000
  0.002  -0.004   9.161  -0.000  -0.000  14.588  -0.000  -0.000
 -0.000   0.000  -0.000   9.160  -0.000  -0.000  14.588  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.588
  0.004  -0.006  14.588  -0.000  -0.000  23.241  -0.000  -0.000
 -0.000   0.001  -0.000  14.588  -0.000  -0.000  23.240  -0.000
 -0.000   0.000  -0.000  -0.000  14.588  -0.000  -0.000  23.241
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.012   0.001   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.007   0.006   0.004  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.012   0.004   2.597  -0.003  -0.000  -0.656   0.002   0.000   0.000   0.002   0.004   0.000  -0.002
  0.001  -0.000  -0.003   2.614   0.000   0.002  -0.659   0.000   0.000   0.012  -0.002   0.000  -0.001
  0.000   0.000  -0.000   0.000   2.592  -0.000   0.000  -0.653   0.003  -0.000   0.000  -0.000   0.000
  0.003  -0.001  -0.656   0.002   0.000   0.196  -0.001   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000   0.002  -0.659   0.000  -0.001   0.197   0.000   0.000  -0.003   0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.653  -0.000   0.000   0.195  -0.001   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.001   0.023   0.000   0.000  -0.002  -0.000
 -0.000  -0.000   0.002   0.012   0.000  -0.000  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.004  -0.002   0.000  -0.001   0.001   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005  -0.000
 -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0347
    STRESS:  cpu time    0.1103: real time    0.1105
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96490    -7.96490    -7.96490
  Ewald    -220.23699  -219.35850  -218.45487    -0.00000    -0.12407     0.00000
  Hartree     6.72867     6.86239     7.17018    -0.00000    -0.00470    -0.00000
  E(xc)     -80.05243   -80.04476   -80.08718    -0.00000    -0.00645    -0.00000
  Local     -94.76807   -95.66647   -97.48669     0.00000     0.04256    -0.00000
  n-local   330.19626   330.18087   330.66758    -0.41158     0.05260    -1.81847
  augment   -68.28255   -68.24429   -68.35323    -0.00000    -0.02251    -0.00000
  Kinetic   134.48231   134.12883   134.60102     0.73339     0.12207     0.00397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10232    -0.10683     0.09192     0.00000     0.05951     0.00000
  in kB       1.36920    -1.42956     1.23006     0.00000     0.79632     0.00000
  external pressure =        0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.73
      direct lattice vectors                 reciprocal lattice vectors
     4.384213871  0.000000000  0.000000000     0.228091062  0.000000000  0.000000000
     0.000000000  4.384521798 -0.451456731     0.000000000  0.225749117 -0.022589261
     0.000000000  0.616872207  6.164803425     0.000000000  0.016531907  0.160556932

  length of vectors
     4.384213871  4.407702869  6.195589770     0.228091062  0.226876483  0.161405801


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.285E-13 0.420E+00 -.403E-01   0.682E-15 -.800E+00 0.785E-01   -.217E-18 0.413E+00 -.436E-01   -.244E-14 0.100E-03 0.187E-03
   -.152E-13 0.193E+00 0.128E-01   -.196E-14 -.493E+00 -.422E-03   0.000E+00 0.346E+00 -.148E-01   0.240E-14 -.753E-04 0.203E-03
   -.287E-13 -.193E+00 -.128E-01   -.313E-15 0.493E+00 0.415E-03   0.000E+00 -.346E+00 0.148E-01   -.254E-14 0.753E-04 -.203E-03
   -.161E-13 -.420E+00 0.404E-01   0.131E-14 0.800E+00 -.785E-01   0.217E-18 -.413E+00 0.436E-01   0.227E-14 -.100E-03 -.187E-03
 -----------------------------------------------------------------------------------------------
   -.884E-13 0.152E-05 0.151E-04   -.281E-15 0.888E-15 -.139E-16   0.000E+00 0.000E+00 -.694E-17   -.313E-15 -.370E-11 -.394E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28816      3.67174      4.29503         0.000000      0.033376     -0.005296
      1.09605      1.47537      4.51765         0.000000      0.046278     -0.002261
      3.28816      3.52603      1.19569         0.000000     -0.046278      0.002261
      1.09605      1.32966      1.41831         0.000000     -0.033376      0.005296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37525750 eV

  energy  without entropy=      -16.38270951  energy(sigma->0) =      -16.37774150
 
 d Force =-0.4841967E-03[-0.591E-03,-0.377E-03]  d Energy = 0.3017055E-03-0.786E-03
 d Force = 0.1540467E-01[ 0.133E-01, 0.175E-01]  d Ewald  =-0.1249825E+00 0.140E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.3099: real time    4.3847


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0040: real time    0.0072
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8865: real time    0.8904
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9021: real time    0.9092

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.6063568E-03  (-0.1510009E-02)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1828789 magnetization 

 Broyden mixing:
  rms(total) = 0.24957E-02    rms(broyden)= 0.24954E-02
  rms(prec ) = 0.46070E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95970731
  Ewald energy   TEWEN  =      -657.89582568
  -Hartree energ DENC   =       -20.76368115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48825900
  PAW double counting   =      1139.50581378     -923.88185567
  entropy T*S    EENTRO =         0.00737400
  eigenvalues    EBANDS =        38.29749374
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37586374 eV

  energy without entropy =      -16.38323774  energy(sigma->0) =      -16.37832174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9718: real time    0.9731
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9857: real time    0.9961

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.3962844E-04  (-0.5782713E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1830441 magnetization 

 Broyden mixing:
  rms(total) = 0.14276E-02    rms(broyden)= 0.14276E-02
  rms(prec ) = 0.26086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2030
  1.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95970731
  Ewald energy   TEWEN  =      -657.89582568
  -Hartree energ DENC   =       -20.77402545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48965868
  PAW double counting   =      1139.27941018     -923.65535338
  entropy T*S    EENTRO =         0.00737337
  eigenvalues    EBANDS =        38.30910002
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37590337 eV

  energy without entropy =      -16.38327674  energy(sigma->0) =      -16.37836116


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0024: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7723: real time    0.7737
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7865: real time    0.7971

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.7262209E-05  (-0.1083717E-05)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1828386 magnetization 

 Broyden mixing:
  rms(total) = 0.56778E-03    rms(broyden)= 0.56777E-03
  rms(prec ) = 0.10301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  1.0072  2.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95970731
  Ewald energy   TEWEN  =      -657.89582568
  -Hartree energ DENC   =       -20.78332483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49119986
  PAW double counting   =      1138.72257359     -923.09844443
  entropy T*S    EENTRO =         0.00737193
  eigenvalues    EBANDS =        38.31987694
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37589611 eV

  energy without entropy =      -16.38326804  energy(sigma->0) =      -16.37835342


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0027: real time    0.0120
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6376: real time    0.6384
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6525: real time    0.6627

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1470000E-05  (-0.3895900E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1826624 magnetization 

 Broyden mixing:
  rms(total) = 0.20088E-03    rms(broyden)= 0.20088E-03
  rms(prec ) = 0.23703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9087
  1.0254  2.3503  2.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95970731
  Ewald energy   TEWEN  =      -657.89582568
  -Hartree energ DENC   =       -20.78907242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49224731
  PAW double counting   =      1138.44513975     -922.82078385
  entropy T*S    EENTRO =         0.00737095
  eigenvalues    EBANDS =        38.32644768
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37589464 eV

  energy without entropy =      -16.38326559  energy(sigma->0) =      -16.37835162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0120
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.6080: real time    0.6092
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6138: real time    0.6239

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5849245E-07  (-0.5301833E-07)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1826624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95970731
  Ewald energy   TEWEN  =      -657.89582568
  -Hartree energ DENC   =       -20.78891311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49229528
  PAW double counting   =      1138.62850068     -923.00388827
  entropy T*S    EENTRO =         0.00737091
  eigenvalues    EBANDS =        38.32607981
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37589470 eV

  energy without entropy =      -16.38326560  energy(sigma->0) =      -16.37835167


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8544       2 -85.8557       3 -85.8557       4 -85.8544
 
 
 
 E-fermi :   7.0581     XC(G=0):  -9.6068     alpha+bet :-11.9526


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2671      2.00000
      2      -2.8443      2.00000
      3      -0.3254      2.00000
      4       1.5432      2.00000
      5       2.4895      2.00000
      6       3.5818      2.00000
      7       3.5887      2.00000
      8       5.4317      2.00000
      9       5.4860      2.00000
     10       5.5128      2.00000
     11       9.2950     -0.00000
     12      10.3199     -0.00000
     13      10.3423     -0.00000
     14      10.3894     -0.00000
     15      11.7774     -0.00000
     16      11.9178     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1540      2.00000
      2      -2.7296      2.00000
      3      -0.7227      2.00000
      4       1.6512      2.00000
      5       1.9917      2.00000
      6       3.7020      2.00000
      7       3.8546      2.00000
      8       5.2639      2.00000
      9       5.5883      2.00000
     10       5.9315      2.00000
     11       9.5766     -0.00000
     12       9.6704     -0.00000
     13       9.7724     -0.00000
     14      10.4986     -0.00000
     15      11.5773     -0.00000
     16      11.7334     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8171      2.00000
      2      -2.3872      2.00000
      3      -1.6102      2.00000
      4       0.9731      2.00000
      5       1.9704      2.00000
      6       4.1060      2.00000
      7       4.4513      2.00000
      8       4.6895      2.00000
      9       6.0308      2.00000
     10       6.7327      2.04364
     11       8.2172     -0.00000
     12       8.4425     -0.00000
     13      10.2450     -0.00000
     14      10.7773     -0.00000
     15      10.8218     -0.00000
     16      11.0895     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2645      2.00000
      2      -2.6024      2.00000
      3      -1.8229      2.00000
      4      -0.0965      2.00000
      5       2.4840      2.00000
      6       3.9308      2.00000
      7       4.7862      2.00000
      8       5.2106      2.00000
      9       6.7465      2.04999
     10       6.8827      2.01443
     11       7.2132      0.03307
     12       7.6109     -0.00066
     13       8.9006     -0.00000
     14       9.6360     -0.00000
     15      11.3334     -0.00000
     16      11.9700     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5139      2.00000
      2      -3.5139      2.00000
      3      -1.0498      2.00000
      4      -1.0498      2.00000
      5       3.1585      2.00000
      6       3.1585      2.00000
      7       5.7206      2.00000
      8       5.7206      2.00000
      9       6.1278      2.00000
     10       6.1278      2.00000
     11       7.7132     -0.00004
     12       7.7132     -0.00004
     13       8.5698     -0.00000
     14       8.5698     -0.00000
     15      11.9701     -0.00000
     16      11.9701     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1549      2.00000
      2      -2.7306      2.00000
      3      -0.7307      2.00000
      4       1.6504      2.00000
      5       1.9821      2.00000
      6       3.7274      2.00000
      7       3.8496      2.00000
      8       5.2605      2.00000
      9       5.6565      2.00000
     10       5.8859      2.00000
     11       9.5692     -0.00000
     12       9.6923     -0.00000
     13       9.7637     -0.00000
     14      10.4975     -0.00000
     15      11.5757     -0.00000
     16      11.6100     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0431      2.00000
      2      -2.6168      2.00000
      3      -0.9896      2.00000
      4       1.6847      2.00000
      5       1.7565      2.00000
      6       3.1460      2.00000
      7       4.7574      2.00000
      8       5.0805      2.00000
      9       5.1034      2.00000
     10       6.8434      2.06238
     11       8.1218     -0.00000
     12      10.1692     -0.00000
     13      10.2841     -0.00000
     14      10.5506     -0.00000
     15      10.6040     -0.00000
     16      11.0707     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7104      2.00000
      2      -2.2775      2.00000
      3      -1.6837      2.00000
      4       0.9066      2.00000
      5       2.0676      2.00000
      6       3.0482      2.00000
      7       4.6124      2.00000
      8       5.0591      2.00000
      9       5.7792      2.00000
     10       6.6278      2.00951
     11       7.9579     -0.00000
     12       8.8169     -0.00000
     13      10.0448     -0.00000
     14      10.7574     -0.00000
     15      10.9130     -0.00000
     16      11.3765     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1673      2.00000
      2      -2.5720      2.00000
      3      -1.7207      2.00000
      4      -0.0546      2.00000
      5       2.5658      2.00000
      6       3.4532      2.00000
      7       3.9346      2.00000
      8       5.3102      2.00000
      9       5.5411      2.00000
     10       6.7797      2.06411
     11       7.4875     -0.00967
     12       8.9446     -0.00000
     13       9.0222     -0.00000
     14      10.9147     -0.00000
     15      11.1630     -0.00000
     16      11.3813     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4374      2.00000
      2      -3.4374      2.00000
      3      -0.9653      2.00000
      4      -0.9653      2.00000
      5       3.2121      2.00000
      6       3.2121      2.00000
      7       4.2345      2.00000
      8       4.2345      2.00000
      9       6.3773      2.00002
     10       6.3773      2.00002
     11       7.8230     -0.00000
     12       7.8230     -0.00000
     13      10.0806     -0.00000
     14      10.0806     -0.00000
     15      11.4337     -0.00000
     16      11.4337     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8207      2.00000
      2      -2.3909      2.00000
      3      -1.6259      2.00000
      4       0.9551      2.00000
      5       1.9672      2.00000
      6       4.1407      2.00000
      7       4.4752      2.00000
      8       4.6798      2.00000
      9       6.0843      2.00000
     10       6.7339      2.04418
     11       8.2235     -0.00000
     12       8.4875     -0.00000
     13      10.2513     -0.00000
     14      10.8161     -0.00000
     15      10.8195     -0.00000
     16      11.0364     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7130      2.00000
      2      -2.2802      2.00000
      3      -1.6947      2.00000
      4       0.8939      2.00000
      5       2.0652      2.00000
      6       3.0665      2.00000
      7       4.6058      2.00000
      8       5.0838      2.00000
      9       5.8008      2.00000
     10       6.6394      2.01167
     11       7.9764     -0.00000
     12       8.8284     -0.00000
     13      10.0750     -0.00000
     14      10.7598     -0.00000
     15      10.9090     -0.00000
     16      11.3370     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3952      2.00000
      2      -1.9759      2.00000
      3      -1.9525      2.00000
      4       0.6097      2.00000
      5       2.3512      2.00000
      6       2.3587      2.00000
      7       4.3468      2.00000
      8       4.3700      2.00000
      9       5.1072      2.00000
     10       7.2775     -0.06495
     11       7.2976     -0.07068
     12       9.4840     -0.00000
     13      10.0874     -0.00000
     14      11.1488     -0.00000
     15      11.1592     -0.00000
     16      12.2752     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8864      2.00000
      2      -2.5348      2.00000
      3      -1.4239      2.00000
      4       0.0103      2.00000
      5       2.3173      2.00000
      6       2.7981      2.00000
      7       3.8248      2.00000
      8       3.9115      2.00000
      9       4.3687      2.00000
     10       5.9884      2.00000
     11       8.5996     -0.00000
     12       9.9457     -0.00000
     13      10.7818     -0.00000
     14      10.8300     -0.00000
     15      11.0282     -0.00000
     16      11.7841     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2323      2.00000
      2      -3.2323      2.00000
      3      -0.7358      2.00000
      4      -0.7358      2.00000
      5       2.8598      2.00000
      6       2.8598      2.00000
      7       3.3506      2.00000
      8       3.3506      2.00000
      9       4.9762      2.00000
     10       4.9762      2.00000
     11       9.7700     -0.00000
     12       9.7700     -0.00000
     13      10.3115     -0.00000
     14      10.3115     -0.00000
     15      11.9795     -0.00000
     16      11.9795     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2721      2.00000
      2      -2.6180      2.00000
      3      -1.8309      2.00000
      4      -0.1136      2.00000
      5       2.4774      2.00000
      6       3.9192      2.00000
      7       4.8197      2.00000
      8       5.2585      2.00000
      9       6.7853      2.06600
     10       6.9012      1.97201
     11       7.2680     -0.05907
     12       7.6460     -0.00026
     13       8.9171     -0.00000
     14       9.6879     -0.00000
     15      11.3179     -0.00000
     16      11.8345     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1739      2.00000
      2      -2.5855      2.00000
      3      -1.7277      2.00000
      4      -0.0695      2.00000
      5       2.5601      2.00000
      6       3.4804      2.00000
      7       3.9248      2.00000
      8       5.3317      2.00000
      9       5.5726      2.00000
     10       6.8200      2.07054
     11       7.5098     -0.00637
     12       8.9892     -0.00000
     13       9.0626     -0.00000
     14      10.9202     -0.00000
     15      11.2106     -0.00000
     16      11.3652     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8902      2.00000
      2      -2.5421      2.00000
      3      -1.4280      2.00000
      4       0.0020      2.00000
      5       2.3300      2.00000
      6       2.7949      2.00000
      7       3.8345      2.00000
      8       3.9065      2.00000
      9       4.3830      2.00000
     10       5.9983      2.00000
     11       8.6301     -0.00000
     12       9.9532     -0.00000
     13      10.8236     -0.00000
     14      10.8597     -0.00000
     15      11.0281     -0.00000
     16      11.7913     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4621      2.00000
      2      -2.6414      2.00000
      3      -0.9702      2.00000
      4      -0.0824      2.00000
      5       1.7639      2.00000
      6       2.6531      2.00000
      7       3.1379      2.00000
      8       3.7734      2.00000
      9       3.7973      2.00000
     10       4.7750      2.00000
     11       9.4572     -0.00000
     12      10.1073     -0.00000
     13      10.2711     -0.00000
     14      11.9163     -0.00000
     15      12.0352     -0.00000
     16      12.4666     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9876      2.00000
      2      -2.9876      2.00000
      3      -0.4550      2.00000
      4      -0.4550      2.00000
      5       1.9049      2.00000
      6       1.9049      2.00000
      7       3.5041      2.00000
      8       3.5041      2.00000
      9       3.9684      2.00000
     10       3.9684      2.00000
     11       9.5267     -0.00000
     12       9.5267     -0.00000
     13      11.5085     -0.00000
     14      11.5085     -0.00000
     15      12.3709     -0.00000
     16      12.3709     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5439      2.00000
      2      -3.5081      2.00000
      3      -1.0822      2.00000
      4      -1.0432      2.00000
      5       3.1354      2.00000
      6       3.1617      2.00000
      7       5.7266      2.00000
      8       5.7714      2.00000
      9       6.1774      2.00000
     10       6.1910      2.00000
     11       7.7162     -0.00003
     12       7.7653     -0.00001
     13       8.6154     -0.00000
     14       8.6248     -0.00000
     15      11.8739     -0.00000
     16      11.9034     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4654      2.00000
      2      -3.4310      2.00000
      3      -0.9958      2.00000
      4      -0.9580      2.00000
      5       3.1909      2.00000
      6       3.2158      2.00000
      7       4.2460      2.00000
      8       4.2774      2.00000
      9       6.3891      2.00002
     10       6.4242      2.00007
     11       7.8587     -0.00000
     12       7.8830     -0.00000
     13      10.1213     -0.00000
     14      10.1417     -0.00000
     15      11.4072     -0.00000
     16      11.4322     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2543      2.00000
      2      -3.2247      2.00000
      3      -0.7603      2.00000
      4      -0.7272      2.00000
      5       2.8612      2.00000
      6       2.8883      2.00000
      7       3.3347      2.00000
      8       3.3552      2.00000
      9       4.9768      2.00000
     10       5.0072      2.00000
     11       9.8082     -0.00000
     12       9.8271     -0.00000
     13      10.3099     -0.00000
     14      10.3297     -0.00000
     15      12.0205     -0.00000
     16      12.0352     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9995      2.00000
      2      -2.9808      2.00000
      3      -0.4687      2.00000
      4      -0.4471      2.00000
      5       1.9007      2.00000
      6       1.9181      2.00000
      7       3.4963      2.00000
      8       3.5083      2.00000
      9       3.9632      2.00000
     10       3.9834      2.00000
     11       9.5239     -0.00000
     12       9.5356     -0.00000
     13      11.5290     -0.00000
     14      11.5381     -0.00000
     15      12.3639     -0.00000
     16      12.3772     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8693      2.00000
      2      -2.8693      2.00000
      3      -0.3160      2.00000
      4      -0.3160      2.00000
      5       1.5512      2.00000
      6       1.5512      2.00000
      7       3.5654      2.00000
      8       3.5654      2.00000
      9       3.5896      2.00000
     10       3.5896      2.00000
     11       9.2439     -0.00000
     12       9.2439     -0.00000
     13      12.3196     -0.00000
     14      12.3196     -0.00000
     15      12.4245     -0.00000
     16      12.4245     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1222      2.00000
      2      -3.2600      2.00000
      3      -0.1750      2.00000
      4       1.9178      2.00000
      5       2.2945      2.00000
      6       3.6826      2.00000
      7       3.7239      2.00000
      8       5.1760      2.00000
      9       5.2486      2.00000
     10       6.4344      2.00009
     11       8.7859     -0.00000
     12       9.4232     -0.00000
     13      10.4603     -0.00000
     14      10.4831     -0.00000
     15      11.3287     -0.00000
     16      12.0099     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0091      2.00000
      2      -3.1459      2.00000
      3      -0.5735      2.00000
      4       1.4617      2.00000
      5       2.4030      2.00000
      6       3.8178      2.00000
      7       3.9912      2.00000
      8       5.3243      2.00000
      9       5.5218      2.00000
     10       6.2841      2.00000
     11       8.8848     -0.00000
     12       9.7152     -0.00000
     13       9.8303     -0.00000
     14       9.8987     -0.00000
     15      11.3002     -0.00000
     16      11.4964     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6721      2.00000
      2      -2.8055      2.00000
      3      -1.4629      2.00000
      4       0.4962      2.00000
      5       2.7237      2.00000
      6       4.2280      2.00000
      7       4.5893      2.00000
      8       5.4249      2.00000
      9       5.7629      2.00000
     10       6.4947      2.00050
     11       8.3552     -0.00000
     12       8.5483     -0.00000
     13       9.2658     -0.00000
     14       9.9624     -0.00000
     15      10.4007     -0.00000
     16      11.1851     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1193      2.00000
      2      -2.4562      2.00000
      3      -2.2455      2.00000
      4      -0.5432      2.00000
      5       3.2401      2.00000
      6       4.6633      2.00000
      7       4.9523      2.00000
      8       5.3485      2.00000
      9       6.4716      2.00027
     10       7.0206      1.31141
     11       7.2547     -0.04650
     12       7.3456     -0.06065
     13       8.6064     -0.00000
     14       9.2353     -0.00000
     15       9.7828     -0.00000
     16      11.2471     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3684      2.00000
      2      -3.3684      2.00000
      3      -1.4808      2.00000
      4      -1.4808      2.00000
      5       3.9175      2.00000
      6       3.9175      2.00000
      7       5.8595      2.00000
      8       5.8595      2.00000
      9       6.2645      2.00000
     10       6.2645      2.00000
     11       7.4298     -0.02458
     12       7.4298     -0.02458
     13       8.1744     -0.00000
     14       8.1744     -0.00000
     15      10.4679     -0.00000
     16      10.4679     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0094      2.00000
      2      -3.1484      2.00000
      3      -0.5837      2.00000
      4       1.4580      2.00000
      5       2.4050      2.00000
      6       3.8634      2.00000
      7       3.9691      2.00000
      8       5.3899      2.00000
      9       5.4686      2.00000
     10       6.2786      2.00000
     11       8.8802     -0.00000
     12       9.7050     -0.00000
     13       9.8422     -0.00000
     14       9.8969     -0.00000
     15      11.2999     -0.00000
     16      11.5273     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8975      2.00000
      2      -3.0352      2.00000
      3      -0.8424      2.00000
      4       1.1759      2.00000
      5       2.5112      2.00000
      6       3.2683      2.00000
      7       4.8107      2.00000
      8       4.8961      2.00000
      9       5.8479      2.00000
     10       6.6683      2.01878
     11       8.2450     -0.00000
     12       9.0132     -0.00000
     13       9.9707     -0.00000
     14      10.2954     -0.00000
     15      10.6920     -0.00000
     16      11.4872     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5647      2.00000
      2      -2.6983      2.00000
      3      -1.5368      2.00000
      4       0.4286      2.00000
      5       2.8241      2.00000
      6       3.1738      2.00000
      7       4.7556      2.00000
      8       5.4287      2.00000
      9       5.9226      2.00000
     10       6.7607      2.05645
     11       7.6637     -0.00016
     12       8.4866     -0.00000
     13       9.3251     -0.00000
     14      10.2029     -0.00000
     15      11.2269     -0.00000
     16      11.5119     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0215      2.00000
      2      -2.4255      2.00000
      3      -2.1464      2.00000
      4      -0.5059      2.00000
      5       3.3247      2.00000
      6       3.5804      2.00000
      7       4.6860      2.00000
      8       5.2819      2.00000
      9       5.4454      2.00000
     10       6.9195      1.91513
     11       7.1679      0.20855
     12       8.6722     -0.00000
     13       9.0669     -0.00000
     14       9.8688     -0.00000
     15      10.7980     -0.00000
     16      11.1567     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2913      2.00000
      2      -3.2913      2.00000
      3      -1.4001      2.00000
      4      -1.4001      2.00000
      5       3.9653      2.00000
      6       3.9653      2.00000
      7       4.3786      2.00000
      8       4.3786      2.00000
      9       6.0742      2.00000
     10       6.0742      2.00000
     11       7.9604     -0.00000
     12       7.9604     -0.00000
     13       9.7050     -0.00000
     14       9.7050     -0.00000
     15      10.5151     -0.00000
     16      10.5151     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6744      2.00000
      2      -2.8121      2.00000
      3      -1.4813      2.00000
      4       0.4861      2.00000
      5       2.7261      2.00000
      6       4.2778      2.00000
      7       4.5985      2.00000
      8       5.4019      2.00000
      9       5.8127      2.00000
     10       6.4973      2.00054
     11       8.3581     -0.00000
     12       8.5890     -0.00000
     13       9.2537     -0.00000
     14       9.9665     -0.00000
     15      10.4600     -0.00000
     16      11.1527     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5667      2.00000
      2      -2.7025      2.00000
      3      -1.5496      2.00000
      4       0.4213      2.00000
      5       2.8246      2.00000
      6       3.1961      2.00000
      7       4.7654      2.00000
      8       5.4179      2.00000
      9       5.9464      2.00000
     10       6.7728      2.06152
     11       7.6853     -0.00009
     12       8.4972     -0.00000
     13       9.3171     -0.00000
     14      10.2246     -0.00000
     15      11.2478     -0.00000
     16      11.4603     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2488      2.00000
      2      -2.3782      2.00000
      3      -1.8297      2.00000
      4       0.1363      2.00000
      5       2.4842      2.00000
      6       3.1119      2.00000
      7       4.0712      2.00000
      8       5.1686      2.00000
      9       5.2432      2.00000
     10       6.9726      1.65583
     11       7.4142     -0.03039
     12       9.1684     -0.00000
     13       9.6096     -0.00000
     14      10.6128     -0.00000
     15      11.2938     -0.00000
     16      11.8777     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7399      2.00000
      2      -2.3880      2.00000
      3      -1.8565      2.00000
      4      -0.4506      2.00000
      5       2.4449      2.00000
      6       3.5527      2.00000
      7       3.9695      2.00000
      8       4.0562      2.00000
      9       4.7338      2.00000
     10       5.6777      2.00000
     11       8.7297     -0.00000
     12      10.0446     -0.00000
     13      10.3981     -0.00000
     14      10.5573     -0.00000
     15      10.9468     -0.00000
     16      11.4111     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0855      2.00000
      2      -3.0855      2.00000
      3      -1.1802      2.00000
      4      -1.1802      2.00000
      5       2.9885      2.00000
      6       2.9885      2.00000
      7       4.1054      2.00000
      8       4.1054      2.00000
      9       4.7043      2.00000
     10       4.7043      2.00000
     11       9.8735     -0.00000
     12       9.8735     -0.00000
     13      10.5699     -0.00000
     14      10.5699     -0.00000
     15      11.0667     -0.00000
     16      11.0667     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1251      2.00000
      2      -2.4745      2.00000
      3      -2.2577      2.00000
      4      -0.5532      2.00000
      5       3.2416      2.00000
      6       4.6593      2.00000
      7       4.9580      2.00000
      8       5.4091      2.00000
      9       6.5068      2.00068
     10       7.0357      1.18880
     11       7.2820     -0.06698
     12       7.3983     -0.03704
     13       8.6344     -0.00000
     14       9.2700     -0.00000
     15       9.7794     -0.00000
     16      11.2498     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0269      2.00000
      2      -2.4416      2.00000
      3      -2.1562      2.00000
      4      -0.5137      2.00000
      5       3.3246      2.00000
      6       3.6133      2.00000
      7       4.6615      2.00000
      8       5.3041      2.00000
      9       5.4680      2.00000
     10       6.9585      1.73824
     11       7.1875      0.12000
     12       8.7146     -0.00000
     13       9.1024     -0.00000
     14       9.8478     -0.00000
     15      10.8704     -0.00000
     16      11.1689     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7431      2.00000
      2      -2.3971      2.00000
      3      -1.8621      2.00000
      4      -0.4539      2.00000
      5       2.4609      2.00000
      6       3.5526      2.00000
      7       3.9795      2.00000
      8       4.0580      2.00000
      9       4.7268      2.00000
     10       5.6862      2.00000
     11       8.7580     -0.00000
     12      10.0357     -0.00000
     13      10.3893     -0.00000
     14      10.6238     -0.00000
     15      10.9790     -0.00000
     16      11.4210     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3148      2.00000
      2      -2.4949      2.00000
      3      -1.4144      2.00000
      4      -0.5465      2.00000
      5       1.8908      2.00000
      6       2.7826      2.00000
      7       3.4926      2.00000
      8       3.8956      2.00000
      9       4.4991      2.00000
     10       4.5942      2.00000
     11       9.9954     -0.00000
     12      10.2991     -0.00000
     13      10.3666     -0.00000
     14      10.8872     -0.00000
     15      11.2994     -0.00000
     16      12.0603     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8403      2.00000
      2      -2.8403      2.00000
      3      -0.9124      2.00000
      4      -0.9124      2.00000
      5       2.0335      2.00000
      6       2.0335      2.00000
      7       3.6524      2.00000
      8       3.6524      2.00000
      9       4.3258      2.00000
     10       4.3258      2.00000
     11      10.0505     -0.00000
     12      10.0505     -0.00000
     13      10.9055     -0.00000
     14      10.9055     -0.00000
     15      11.6957     -0.00000
     16      11.6957     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3985      2.00000
      2      -3.3624      2.00000
      3      -1.5131      2.00000
      4      -1.4736      2.00000
      5       3.8904      2.00000
      6       3.9250      2.00000
      7       5.8634      2.00000
      8       5.9087      2.00000
      9       6.3162      2.00000
     10       6.3307      2.00000
     11       7.4342     -0.02308
     12       7.4833     -0.01043
     13       8.2083     -0.00000
     14       8.2266     -0.00000
     15      10.4356     -0.00000
     16      10.4850     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3199      2.00000
      2      -3.2851      2.00000
      3      -1.4295      2.00000
      4      -1.3914      2.00000
      5       3.9391      2.00000
      6       3.9722      2.00000
      7       4.3926      2.00000
      8       4.4242      2.00000
      9       6.0770      2.00000
     10       6.1123      2.00000
     11       7.9909     -0.00000
     12       8.0156     -0.00000
     13       9.7432     -0.00000
     14       9.7694     -0.00000
     15      10.4977     -0.00000
     16      10.5445     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1084      2.00000
      2      -3.0785      2.00000
      3      -1.2029      2.00000
      4      -1.1697      2.00000
      5       2.9929      2.00000
      6       3.0203      2.00000
      7       4.0811      2.00000
      8       4.1096      2.00000
      9       4.7010      2.00000
     10       4.7289      2.00000
     11       9.9034     -0.00000
     12       9.9205     -0.00000
     13      10.5441     -0.00000
     14      10.5785     -0.00000
     15      11.1035     -0.00000
     16      11.1328     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8529      2.00000
      2      -2.8340      2.00000
      3      -0.9244      2.00000
      4      -0.9030      2.00000
      5       2.0310      2.00000
      6       2.0486      2.00000
      7       3.6410      2.00000
      8       3.6607      2.00000
      9       4.3183      2.00000
     10       4.3304      2.00000
     11      10.0507     -0.00000
     12      10.0668     -0.00000
     13      10.9026     -0.00000
     14      10.9211     -0.00000
     15      11.7102     -0.00000
     16      11.7216     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -2.7223      2.00000
      3      -0.7794      2.00000
      4      -0.7794      2.00000
      5       1.6789      2.00000
      6       1.6789      2.00000
      7       3.2827      2.00000
      8       3.2827      2.00000
      9       4.3876      2.00000
     10       4.3876      2.00000
     11       9.7930     -0.00000
     12       9.7930     -0.00000
     13      10.9893     -0.00000
     14      10.9893     -0.00000
     15      12.4634     -0.00000
     16      12.4634     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -2.4692      2.00000
      3      -2.2490      2.00000
      4      -0.5664      2.00000
      5       3.2251      2.00000
      6       4.6839      2.00000
      7       4.9541      2.00000
      8       5.4043      2.00000
      9       6.5141      2.00082
     10       7.0420      1.13581
     11       7.2924     -0.06997
     12       7.4043     -0.03445
     13       8.6220     -0.00000
     14       9.2538     -0.00000
     15       9.8101     -0.00000
     16      11.2068     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0304      2.00000
      2      -2.4367      2.00000
      3      -2.1477      2.00000
      4      -0.5262      2.00000
      5       3.3084      2.00000
      6       3.6104      2.00000
      7       4.6864      2.00000
      8       5.3072      2.00000
      9       5.4744      2.00000
     10       6.9532      1.76664
     11       7.1737      0.18027
     12       8.7269     -0.00000
     13       9.1073     -0.00000
     14       9.8796     -0.00000
     15      10.8556     -0.00000
     16      11.1350     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7463      2.00000
      2      -2.3935      2.00000
      3      -1.8542      2.00000
      4      -0.4633      2.00000
      5       2.4594      2.00000
      6       3.5374      2.00000
      7       3.9855      2.00000
      8       4.0660      2.00000
      9       4.7378      2.00000
     10       5.6741      2.00000
     11       8.7519     -0.00000
     12      10.0607     -0.00000
     13      10.3946     -0.00000
     14      10.6267     -0.00000
     15      10.9863     -0.00000
     16      11.3934     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3173      2.00000
      2      -2.4937      2.00000
      3      -1.4080      2.00000
      4      -0.5497      2.00000
      5       1.8919      2.00000
      6       2.7876      2.00000
      7       3.4903      2.00000
      8       3.8800      2.00000
      9       4.4931      2.00000
     10       4.6001      2.00000
     11       9.9999     -0.00000
     12      10.3206     -0.00000
     13      10.3611     -0.00000
     14      10.9069     -0.00000
     15      11.2865     -0.00000
     16      12.0583     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8415      2.00000
      2      -2.8415      2.00000
      3      -0.9095      2.00000
      4      -0.9095      2.00000
      5       2.0371      2.00000
      6       2.0371      2.00000
      7       3.6404      2.00000
      8       3.6404      2.00000
      9       4.3261      2.00000
     10       4.3261      2.00000
     11      10.0648     -0.00000
     12      10.0648     -0.00000
     13      10.9153     -0.00000
     14      10.9153     -0.00000
     15      11.6854     -0.00000
     16      11.6854     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6769      2.00000
      2      -2.8062      2.00000
      3      -1.4759      2.00000
      4       0.4720      2.00000
      5       2.7148      2.00000
      6       4.2751      2.00000
      7       4.5956      2.00000
      8       5.4289      2.00000
      9       5.8176      2.00000
     10       6.5003      2.00058
     11       8.3653     -0.00000
     12       8.5932     -0.00000
     13       9.2785     -0.00000
     14       9.9521     -0.00000
     15      10.4414     -0.00000
     16      11.1426     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5691      2.00000
      2      -2.6967      2.00000
      3      -1.5450      2.00000
      4       0.4093      2.00000
      5       2.8135      2.00000
      6       3.1952      2.00000
      7       4.7726      2.00000
      8       5.4333      2.00000
      9       5.9409      2.00000
     10       6.7802      2.06428
     11       7.6956     -0.00006
     12       8.4802     -0.00000
     13       9.3367     -0.00000
     14      10.2322     -0.00000
     15      11.2429     -0.00000
     16      11.4495     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2511      2.00000
      2      -2.3727      2.00000
      3      -1.8273      2.00000
      4       0.1301      2.00000
      5       2.4861      2.00000
      6       3.1014      2.00000
      7       4.0673      2.00000
      8       5.1799      2.00000
      9       5.2508      2.00000
     10       6.9561      1.75130
     11       7.4067     -0.03344
     12       9.1848     -0.00000
     13       9.6293     -0.00000
     14      10.6207     -0.00000
     15      11.2917     -0.00000
     16      11.8592     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7418      2.00000
      2      -2.3879      2.00000
      3      -1.8517      2.00000
      4      -0.4507      2.00000
      5       2.4495      2.00000
      6       3.5430      2.00000
      7       3.9768      2.00000
      8       4.0421      2.00000
      9       4.7398      2.00000
     10       5.6631      2.00000
     11       8.7207     -0.00000
     12      10.0627     -0.00000
     13      10.4148     -0.00000
     14      10.5800     -0.00000
     15      10.9358     -0.00000
     16      11.4096     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0868      2.00000
      2      -3.0868      2.00000
      3      -1.1769      2.00000
      4      -1.1769      2.00000
      5       2.9946      2.00000
      6       2.9946      2.00000
      7       4.0947      2.00000
      8       4.0947      2.00000
      9       4.6969      2.00000
     10       4.6969      2.00000
     11       9.8666     -0.00000
     12       9.8666     -0.00000
     13      10.5823     -0.00000
     14      10.5823     -0.00000
     15      11.0860     -0.00000
     16      11.0860     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0106      2.00000
      2      -3.1454      2.00000
      3      -0.5797      2.00000
      4       1.4467      2.00000
      5       2.3992      2.00000
      6       3.8621      2.00000
      7       3.9666      2.00000
      8       5.3923      2.00000
      9       5.4883      2.00000
     10       6.2797      2.00000
     11       8.8886     -0.00000
     12       9.7116     -0.00000
     13       9.8469     -0.00000
     14       9.8965     -0.00000
     15      11.2864     -0.00000
     16      11.5140     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8987      2.00000
      2      -3.0323      2.00000
      3      -0.8395      2.00000
      4       1.1682      2.00000
      5       2.5055      2.00000
      6       3.2702      2.00000
      7       4.8060      2.00000
      8       4.8921      2.00000
      9       5.8654      2.00000
     10       6.6727      2.02009
     11       8.2520     -0.00000
     12       9.0254     -0.00000
     13       9.9520     -0.00000
     14      10.2909     -0.00000
     15      10.6909     -0.00000
     16      11.4908     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5659      2.00000
      2      -2.6955      2.00000
      3      -1.5359      2.00000
      4       0.4263      2.00000
      5       2.8188      2.00000
      6       3.1790      2.00000
      7       4.7400      2.00000
      8       5.4405      2.00000
      9       5.9140      2.00000
     10       6.7693      2.06009
     11       7.6789     -0.00010
     12       8.4670     -0.00000
     13       9.3369     -0.00000
     14      10.1925     -0.00000
     15      11.2436     -0.00000
     16      11.5118     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0225      2.00000
      2      -2.4257      2.00000
      3      -2.1438      2.00000
      4      -0.5052      2.00000
      5       3.3198      2.00000
      6       3.5874      2.00000
      7       4.6792      2.00000
      8       5.2743      2.00000
      9       5.4541      2.00000
     10       6.9098      1.94734
     11       7.1491      0.31125
     12       8.6928     -0.00000
     13       9.0588     -0.00000
     14       9.8754     -0.00000
     15      10.8212     -0.00000
     16      11.1673     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2921      2.00000
      2      -3.2921      2.00000
      3      -1.3981      2.00000
      4      -1.3981      2.00000
      5       3.9608      2.00000
      6       3.9608      2.00000
      7       4.3870      2.00000
      8       4.3870      2.00000
      9       6.0579      2.00000
     10       6.0579      2.00000
     11       7.9502     -0.00000
     12       7.9502     -0.00000
     13       9.7284     -0.00000
     14       9.7284     -0.00000
     15      10.5215     -0.00000
     16      10.5215     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6962      2.00000
      2      -4.0287      2.00000
      3       0.2737      2.00000
      4       1.0032      2.00000
      5       4.0513      2.00000
      6       4.0554      2.00000
      7       4.1100      2.00000
      8       4.6090      2.00000
      9       4.6753      2.00000
     10       6.3204      2.00000
     11       8.3820     -0.00000
     12       9.8185     -0.00000
     13      10.4782     -0.00000
     14      10.6956     -0.00000
     15      10.8593     -0.00000
     16      10.8808     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5830      2.00000
      2      -3.9152      2.00000
      3      -0.1303      2.00000
      4       0.5841      2.00000
      5       4.1641      2.00000
      6       4.1913      2.00000
      7       4.3814      2.00000
      8       4.7555      2.00000
      9       4.9625      2.00000
     10       6.4278      2.00008
     11       8.1381     -0.00000
     12      10.1110     -0.00000
     13      10.2344     -0.00000
     14      10.2406     -0.00000
     15      10.4856     -0.00000
     16      10.6982     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2457      2.00000
      2      -3.5769      2.00000
      3      -1.0271      2.00000
      4      -0.3330      2.00000
      5       4.4848      2.00000
      6       4.6080      2.00000
      7       4.9729      2.00000
      8       5.1974      2.00000
      9       5.5653      2.00000
     10       6.7395      2.04674
     11       7.5200     -0.00521
     12       8.7513     -0.00000
     13       9.0393     -0.00000
     14       9.3461     -0.00000
     15       9.6819     -0.00000
     16       9.7325     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6921      2.00000
      2      -3.0213      2.00000
      3      -2.0250      2.00000
      4      -1.3435      2.00000
      5       4.9970      2.00000
      6       5.2863      2.00000
      7       5.7101      2.00000
      8       5.9134      2.00000
      9       6.1023      2.00000
     10       6.9425      1.82013
     11       7.1486      0.31433
     12       7.4172     -0.02923
     13       7.9328     -0.00000
     14       8.0185     -0.00000
     15       8.4949     -0.00000
     16       8.8971     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9397      2.00000
      2      -2.9397      2.00000
      3      -2.2652      2.00000
      4      -2.2652      2.00000
      5       5.6302      2.00000
      6       5.6302      2.00000
      7       6.2720      2.00000
      8       6.2720      2.00000
      9       6.5933      2.00489
     10       6.5933      2.00489
     11       6.8578      2.05061
     12       6.8578      2.05061
     13       7.4686     -0.01345
     14       7.4686     -0.01345
     15       8.1056     -0.00000
     16       8.1056     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5827      2.00000
      2      -3.9177      2.00000
      3      -0.1424      2.00000
      4       0.5809      2.00000
      5       4.1675      2.00000
      6       4.2506      2.00000
      7       4.3506      2.00000
      8       4.8143      2.00000
      9       4.9155      2.00000
     10       6.4220      2.00007
     11       8.1270     -0.00000
     12      10.0996     -0.00000
     13      10.2402     -0.00000
     14      10.2868     -0.00000
     15      10.4450     -0.00000
     16      10.6994     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4707      2.00000
      2      -3.8053      2.00000
      3      -0.4026      2.00000
      4       0.3126      2.00000
      5       3.6494      2.00000
      6       4.2259      2.00000
      7       4.2738      2.00000
      8       5.2798      2.00000
      9       5.8213      2.00000
     10       6.5246      2.00106
     11       7.9675     -0.00000
     12       8.6778     -0.00000
     13       9.3094     -0.00000
     14      10.2406     -0.00000
     15      10.6854     -0.00000
     16      11.0917     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1375      2.00000
      2      -3.4709      2.00000
      3      -1.1008      2.00000
      4      -0.4034      2.00000
      5       3.5592      2.00000
      6       4.1534      2.00000
      7       4.5850      2.00000
      8       6.2956      2.00000
      9       6.6849      2.02404
     10       6.7685      2.05977
     11       7.2570     -0.04908
     12       7.6093     -0.00068
     13       7.8364     -0.00000
     14       9.6828     -0.00000
     15      10.6070     -0.00000
     16      11.1885     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5935      2.00000
      2      -2.9242      2.00000
      3      -1.9934      2.00000
      4      -1.3105      2.00000
      5       3.9718      2.00000
      6       4.5759      2.00000
      7       5.0665      2.00000
      8       5.8363      2.00000
      9       6.5055      2.00066
     10       6.5214      2.00098
     11       7.2847     -0.06797
     12       7.4012     -0.03576
     13       8.0478     -0.00000
     14       8.9434     -0.00000
     15       9.5316     -0.00000
     16      10.1205     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8618      2.00000
      2      -2.8618      2.00000
      3      -2.1876      2.00000
      4      -2.1876      2.00000
      5       4.7507      2.00000
      6       4.7507      2.00000
      7       5.2955      2.00000
      8       5.2955      2.00000
      9       5.8877      2.00000
     10       5.8877      2.00000
     11       7.9303     -0.00000
     12       7.9303     -0.00000
     13       8.5495     -0.00000
     14       8.5495     -0.00000
     15       9.0301     -0.00000
     16       9.0301     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2469      2.00000
      2      -3.5836      2.00000
      3      -1.0482      2.00000
      4      -0.3422      2.00000
      5       4.4899      2.00000
      6       4.6670      2.00000
      7       4.9946      2.00000
      8       5.2314      2.00000
      9       5.5517      2.00000
     10       6.7270      2.04101
     11       7.5031     -0.00724
     12       8.7514     -0.00000
     13       9.0783     -0.00000
     14       9.3551     -0.00000
     15       9.7374     -0.00000
     16       9.7527     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1390      2.00000
      2      -3.4751      2.00000
      3      -1.1156      2.00000
      4      -0.4099      2.00000
      5       3.5853      2.00000
      6       4.1662      2.00000
      7       4.5868      2.00000
      8       6.3082      2.00000
      9       6.6962      2.02813
     10       6.7647      2.05817
     11       7.2661     -0.05753
     12       7.6099     -0.00067
     13       7.8455     -0.00000
     14       9.6971     -0.00000
     15      10.6238     -0.00000
     16      11.2387     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8205      2.00000
      2      -3.1546      2.00000
      3      -1.3946      2.00000
      4      -0.6940      2.00000
      5       2.8706      2.00000
      6       3.4597      2.00000
      7       4.8561      2.00000
      8       5.6353      2.00000
      9       6.3182      2.00000
     10       6.9279      1.88330
     11       7.1881      0.11765
     12       7.7553     -0.00001
     13       8.5888     -0.00000
     14       9.4832     -0.00000
     15      11.6963     -0.00000
     16      12.0545     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3104      2.00000
      2      -2.6405      2.00000
      3      -1.9543      2.00000
      4      -1.2657      2.00000
      5       2.8346      2.00000
      6       3.4369      2.00000
      7       4.3451      2.00000
      8       4.8932      2.00000
      9       5.4782      2.00000
     10       6.5336      2.00131
     11       7.6379     -0.00032
     12       8.6261     -0.00000
     13       9.4155     -0.00000
     14       9.8344     -0.00000
     15      11.3495     -0.00000
     16      11.9188     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6542      2.00000
      2      -2.6542      2.00000
      3      -1.9770      2.00000
      4      -1.9770      2.00000
      5       3.3833      2.00000
      6       3.3833      2.00000
      7       3.9927      2.00000
      8       3.9927      2.00000
      9       5.9685      2.00000
     10       5.9685      2.00000
     11       8.2054     -0.00000
     12       8.2054     -0.00000
     13      10.3761     -0.00000
     14      10.3761     -0.00000
     15      10.9442     -0.00000
     16      10.9442     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6963      2.00000
      2      -3.0337      2.00000
      3      -2.0458      2.00000
      4      -1.3526      2.00000
      5       5.0028      2.00000
      6       5.3500      2.00000
      7       5.7564      2.00000
      8       5.9167      2.00000
      9       6.0964      2.00000
     10       6.9517      1.77468
     11       7.1466      0.32658
     12       7.4279     -0.02526
     13       7.9670     -0.00000
     14       8.0271     -0.00000
     15       8.5671     -0.00000
     16       8.9157     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5978      2.00000
      2      -2.9341      2.00000
      3      -2.0120      2.00000
      4      -1.3175      2.00000
      5       4.0102      2.00000
      6       4.5910      2.00000
      7       5.0698      2.00000
      8       5.8588      2.00000
      9       6.4789      2.00033
     10       6.5380      2.00146
     11       7.3213     -0.06866
     12       7.3840     -0.04343
     13       8.0858     -0.00000
     14       8.9684     -0.00000
     15       9.5612     -0.00000
     16      10.1913     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3130      2.00000
      2      -2.6460      2.00000
      3      -1.9651      2.00000
      4      -1.2685      2.00000
      5       2.8537      2.00000
      6       3.4419      2.00000
      7       4.3558      2.00000
      8       4.9000      2.00000
      9       5.4804      2.00000
     10       6.5174      2.00089
     11       7.6290     -0.00041
     12       8.6329     -0.00000
     13       9.4412     -0.00000
     14       9.8765     -0.00000
     15      11.3780     -0.00000
     16      11.9801     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8831      2.00000
      2      -2.2095      2.00000
      3      -2.0607      2.00000
      4      -1.3669      2.00000
      5       2.2799      2.00000
      6       2.8723      2.00000
      7       3.1786      2.00000
      8       3.7870      2.00000
      9       5.7594      2.00000
     10       6.4169      2.00006
     11       8.0006     -0.00000
     12       8.6815     -0.00000
     13      10.9081     -0.00000
     14      11.4880     -0.00000
     15      11.5492     -0.00000
     16      12.2363     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4067      2.00000
      2      -2.4067      2.00000
      3      -1.7229      2.00000
      4      -1.7229      2.00000
      5       2.4251      2.00000
      6       2.4251      2.00000
      7       3.0280      2.00000
      8       3.0280      2.00000
      9       6.1373      2.00000
     10       6.1373      2.00000
     11       8.4004     -0.00000
     12       8.4004     -0.00000
     13      11.6246     -0.00000
     14      11.6246     -0.00000
     15      12.0899     -0.00000
     16      12.0899     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9704      2.00000
      2      -2.9333      2.00000
      3      -2.2967      2.00000
      4      -2.2582      2.00000
      5       5.6118      2.00000
      6       5.6521      2.00000
      7       6.2556      2.00000
      8       6.3021      2.00000
      9       6.6759      2.02108
     10       6.6909      2.02617
     11       6.8354      2.06652
     12       6.8834      2.01313
     13       7.4830     -0.01048
     14       7.5028     -0.00729
     15       8.1004     -0.00000
     16       8.1460     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8913      2.00000
      2      -2.8555      2.00000
      3      -2.2161      2.00000
      4      -2.1790      2.00000
      5       4.7701      2.00000
      6       4.8025      2.00000
      7       5.2954      2.00000
      8       5.3198      2.00000
      9       5.8658      2.00000
     10       5.8943      2.00000
     11       7.9114     -0.00000
     12       7.9416     -0.00000
     13       8.5693     -0.00000
     14       8.5932     -0.00000
     15       9.0878     -0.00000
     16       9.1154     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6782      2.00000
      2      -2.6474      2.00000
      3      -1.9988      2.00000
      4      -1.9667      2.00000
      5       3.3903      2.00000
      6       3.4186      2.00000
      7       3.9849      2.00000
      8       4.0140      2.00000
      9       5.9427      2.00000
     10       5.9747      2.00000
     11       8.1846     -0.00000
     12       8.2211     -0.00000
     13      10.4038     -0.00000
     14      10.4263     -0.00000
     15      10.9978     -0.00000
     16      11.0226     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4201      2.00000
      2      -2.4006      2.00000
      3      -1.7342      2.00000
      4      -1.7138      2.00000
      5       2.4240      2.00000
      6       2.4422      2.00000
      7       3.0183      2.00000
      8       3.0373      2.00000
      9       6.1224      2.00000
     10       6.1420      2.00000
     11       8.3908     -0.00000
     12       8.4134     -0.00000
     13      11.6317     -0.00000
     14      11.6512     -0.00000
     15      12.1023     -0.00000
     16      12.1165     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2878      2.00000
      2      -2.2878      2.00000
      3      -1.5977      2.00000
      4      -1.5977      2.00000
      5       2.0691      2.00000
      6       2.0691      2.00000
      7       2.6603      2.00000
      8       2.6603      2.00000
      9       6.2142      2.00000
     10       6.2142      2.00000
     11       8.4908     -0.00000
     12       8.4908     -0.00000
     13      11.3516     -0.00000
     14      11.3516     -0.00000
     15      12.8701      0.00000
     16      12.8701      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7032      2.00000
      2      -3.0244      2.00000
      3      -2.0357      2.00000
      4      -1.3664      2.00000
      5       4.9784      2.00000
      6       5.3428      2.00000
      7       5.7519      2.00000
      8       5.9258      2.00000
      9       6.1144      2.00000
     10       6.9771      1.62724
     11       7.1691      0.20262
     12       7.4398     -0.02125
     13       7.9879     -0.00000
     14       8.0120     -0.00000
     15       8.5482     -0.00000
     16       8.8726     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6045      2.00000
      2      -2.9250      2.00000
      3      -2.0025      2.00000
      4      -1.3305      2.00000
      5       4.0043      2.00000
      6       4.5997      2.00000
      7       5.0463      2.00000
      8       5.8709      2.00000
      9       6.5085      2.00071
     10       6.5211      2.00097
     11       7.3108     -0.07048
     12       7.4122     -0.03120
     13       8.1024     -0.00000
     14       8.9286     -0.00000
     15       9.5752     -0.00000
     16      10.1742     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3192      2.00000
      2      -2.6376      2.00000
      3      -1.9581      2.00000
      4      -1.2782      2.00000
      5       2.8508      2.00000
      6       3.4462      2.00000
      7       4.3664      2.00000
      8       4.8838      2.00000
      9       5.4607      2.00000
     10       6.5396      2.00152
     11       7.6552     -0.00020
     12       8.6138     -0.00000
     13       9.4193     -0.00000
     14       9.8939     -0.00000
     15      11.3882     -0.00000
     16      11.9689     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8880      2.00000
      2      -2.2028      2.00000
      3      -2.0583      2.00000
      4      -1.3703      2.00000
      5       2.2820      2.00000
      6       2.8696      2.00000
      7       3.1884      2.00000
      8       3.7733      2.00000
      9       5.7439      2.00000
     10       6.4254      2.00007
     11       8.0207     -0.00000
     12       8.6725     -0.00000
     13      10.8901     -0.00000
     14      11.5086     -0.00000
     15      11.5584     -0.00000
     16      12.2698     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4089      2.00000
      2      -2.4089      2.00000
      3      -1.7199      2.00000
      4      -1.7199      2.00000
      5       2.4320      2.00000
      6       2.4320      2.00000
      7       3.0184      2.00000
      8       3.0184      2.00000
      9       6.1314      2.00000
     10       6.1314      2.00000
     11       8.4088     -0.00000
     12       8.4088     -0.00000
     13      11.6474     -0.00000
     14      11.6474     -0.00000
     15      12.0738     -0.00000
     16      12.0738     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2515      2.00000
      2      -3.5773      2.00000
      3      -1.0378      2.00000
      4      -0.3565      2.00000
      5       4.4730      2.00000
      6       4.6621      2.00000
      7       4.9877      2.00000
      8       5.2374      2.00000
      9       5.5642      2.00000
     10       6.7461      2.04983
     11       7.5333     -0.00396
     12       8.7650     -0.00000
     13       9.0953     -0.00000
     14       9.3377     -0.00000
     15       9.7119     -0.00000
     16       9.7165     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1436      2.00000
      2      -3.4689      2.00000
      3      -1.1067      2.00000
      4      -0.4222      2.00000
      5       3.5835      2.00000
      6       4.1691      2.00000
      7       4.5703      2.00000
      8       6.2998      2.00000
      9       6.7122      2.03455
     10       6.7805      2.06440
     11       7.2847     -0.06797
     12       7.6338     -0.00036
     13       7.8263     -0.00000
     14       9.6618     -0.00000
     15      10.6352     -0.00000
     16      11.2241     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8248      2.00000
      2      -3.1488      2.00000
      3      -1.3900      2.00000
      4      -0.7004      2.00000
      5       2.8743      2.00000
      6       3.4549      2.00000
      7       4.8407      2.00000
      8       5.6495      2.00000
      9       6.2988      2.00000
     10       6.9436      1.81461
     11       7.2076      0.04940
     12       7.7411     -0.00002
     13       8.6097     -0.00000
     14       9.4622     -0.00000
     15      11.6924     -0.00000
     16      12.0691     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3142      2.00000
      2      -2.6353      2.00000
      3      -1.9541      2.00000
      4      -1.2659      2.00000
      5       2.8436      2.00000
      6       3.4247      2.00000
      7       4.3579      2.00000
      8       4.8759      2.00000
      9       5.4652      2.00000
     10       6.5360      2.00139
     11       7.6543     -0.00021
     12       8.6226     -0.00000
     13       9.3987     -0.00000
     14       9.8587     -0.00000
     15      11.3308     -0.00000
     16      11.9424     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6567      2.00000
      2      -2.6567      2.00000
      3      -1.9735      2.00000
      4      -1.9735      2.00000
      5       3.3953      2.00000
      6       3.3953      2.00000
      7       3.9763      2.00000
      8       3.9763      2.00000
      9       5.9614      2.00000
     10       5.9614      2.00000
     11       8.2158     -0.00000
     12       8.2158     -0.00000
     13      10.3547     -0.00000
     14      10.3547     -0.00000
     15      10.9714     -0.00000
     16      10.9714     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5851      2.00000
      2      -3.9145      2.00000
      3      -0.1347      2.00000
      4       0.5700      2.00000
      5       4.1589      2.00000
      6       4.2481      2.00000
      7       4.3454      2.00000
      8       4.8173      2.00000
      9       4.9242      2.00000
     10       6.4320      2.00009
     11       8.1467     -0.00000
     12      10.1122     -0.00000
     13      10.2406     -0.00000
     14      10.2891     -0.00000
     15      10.4199     -0.00000
     16      10.6832     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4730      2.00000
      2      -3.8021      2.00000
      3      -0.3971      2.00000
      4       0.3049      2.00000
      5       3.6531      2.00000
      6       4.2211      2.00000
      7       4.2653      2.00000
      8       5.2697      2.00000
      9       5.8358      2.00000
     10       6.5342      2.00134
     11       7.9828     -0.00000
     12       8.6952     -0.00000
     13       9.2874     -0.00000
     14      10.2208     -0.00000
     15      10.6760     -0.00000
     16      11.0896     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1398      2.00000
      2      -3.4679      2.00000
      3      -1.0991      2.00000
      4      -0.4058      2.00000
      5       3.5693      2.00000
      6       4.1398      2.00000
      7       4.5769      2.00000
      8       6.2815      2.00000
      9       6.7015      2.03018
     10       6.7762      2.06284
     11       7.2761     -0.06422
     12       7.6192     -0.00053
     13       7.8143     -0.00000
     14       9.6747     -0.00000
     15      10.5895     -0.00000
     16      11.2111     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5955      2.00000
      2      -2.9215      2.00000
      3      -1.9939      2.00000
      4      -1.3098      2.00000
      5       3.9855      2.00000
      6       4.5574      2.00000
      7       5.0591      2.00000
      8       5.8525      2.00000
      9       6.4967      2.00053
     10       6.5100      2.00074
     11       7.2670     -0.05825
     12       7.4111     -0.03162
     13       8.0716     -0.00000
     14       8.9428     -0.00000
     15       9.5104     -0.00000
     16      10.1476     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8633      2.00000
      2      -2.8633      2.00000
      3      -2.1855      2.00000
      4      -2.1855      2.00000
      5       4.7655      2.00000
      6       4.7655      2.00000
      7       5.2772      2.00000
      8       5.2772      2.00000
      9       5.8813      2.00000
     10       5.8813      2.00000
     11       7.9328     -0.00000
     12       7.9328     -0.00000
     13       8.5331     -0.00000
     14       8.5331     -0.00000
     15       9.0567     -0.00000
     16       9.0567     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.632 -67.071   0.002  -0.000  -0.000   0.004  -0.000  -0.000
-67.071 115.926  -0.004   0.000   0.000  -0.007   0.000   0.000
  0.002  -0.004   9.161  -0.000  -0.000  14.589  -0.000  -0.000
 -0.000   0.000  -0.000   9.161  -0.000  -0.000  14.589  -0.000
 -0.000   0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589
  0.004  -0.007  14.589  -0.000  -0.000  23.242  -0.000  -0.000
 -0.000   0.000  -0.000  14.589  -0.000  -0.000  23.241  -0.000
 -0.000   0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.242
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.012   0.001   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.004  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.012   0.004   2.596  -0.003   0.000  -0.656   0.002   0.000  -0.000   0.001   0.003   0.000  -0.001
  0.001  -0.000  -0.003   2.609   0.000   0.002  -0.658   0.000   0.000   0.011  -0.002   0.000  -0.001
  0.000   0.000   0.000   0.000   2.591   0.000   0.000  -0.653   0.004  -0.000   0.000  -0.001   0.000
  0.003  -0.001  -0.656   0.002   0.000   0.196  -0.001   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000   0.002  -0.658   0.000  -0.001   0.196   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.653   0.000   0.000   0.195  -0.001   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.004   0.000   0.000  -0.001   0.023   0.000  -0.000  -0.002   0.000
 -0.000  -0.000   0.001   0.011   0.000  -0.000  -0.003   0.000   0.000   0.006   0.003   0.000  -0.000
 -0.001   0.000   0.003  -0.002   0.000  -0.001   0.000   0.000  -0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.000   0.000   0.005   0.000
 -0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0113: real time    0.0113
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0349: real time    0.0349
    STRESS:  cpu time    0.1110: real time    0.1110
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95971    -7.95971    -7.95971
  Ewald    -220.04742  -219.27632  -218.57304    -0.00000    -0.14050     0.00000
  Hartree     6.76208     6.87832     7.14899    -0.00000    -0.00831    -0.00000
  E(xc)     -80.04502   -80.03818   -80.07769    -0.00000    -0.00631    -0.00000
  Local     -94.96940   -95.75741   -97.34868    -0.00000     0.06199    -0.00000
  n-local   330.17918   330.16575   330.62283    -0.41125     0.05045    -1.81957
  augment   -68.28168   -68.24803   -68.35330     0.00000    -0.02205    -0.00000
  Kinetic   134.44276   134.13085   134.57760     0.73316     0.11826    -0.00536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08078    -0.10474     0.03699     0.00000     0.05353     0.00000
  in kB       1.08036    -1.40078     0.49473     0.00000     0.71587     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.80
      direct lattice vectors                 reciprocal lattice vectors
     4.385695959  0.000000000  0.000000000     0.228013982  0.000000000  0.000000000
     0.000000000  4.383424009 -0.451356239     0.000000000  0.225805602 -0.022594801
     0.000000000  0.617217043  6.168280231     0.000000000  0.016523044  0.160466396

  length of vectors
     4.385695959  4.406600560  6.199083632     0.228013982  0.226933239  0.161314832


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.321E-13 0.498E+00 0.844E-02   -.274E-15 -.894E+00 0.226E-01   0.000E+00 0.422E+00 -.366E-01   0.219E-14 -.122E-03 -.678E-04
   -.170E-13 0.964E-01 0.755E-01   0.209E-15 -.350E+00 -.743E-01   0.000E+00 0.303E+00 -.527E-02   -.317E-14 0.102E-03 -.872E-04
   -.315E-13 -.964E-01 -.755E-01   -.868E-15 0.350E+00 0.743E-01   0.000E+00 -.303E+00 0.527E-02   0.258E-14 -.102E-03 0.872E-04
   -.163E-13 -.498E+00 -.841E-02   0.269E-15 0.894E+00 -.226E-01   0.000E+00 -.422E+00 0.366E-01   -.260E-14 0.122E-03 0.678E-04
 -----------------------------------------------------------------------------------------------
   -.969E-13 0.152E-05 0.152E-04   -.664E-15 0.333E-15 0.208E-16   0.000E+00 0.000E+00 0.694E-17   -.995E-15 -.141E-11 0.599E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.28927      3.67636      4.29734         0.000000      0.026785     -0.005718
      1.09642      1.47773      4.52065         0.000000      0.049212     -0.004159
      3.28927      3.52291      1.19628         0.000000     -0.049212      0.004159
      1.09642      1.32428      1.41959         0.000000     -0.026785      0.005718
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37589470 eV

  energy  without entropy=      -16.38326560  energy(sigma->0) =      -16.37835167
 
 d Force = 0.5373484E-03[ 0.510E-03, 0.565E-03]  d Energy = 0.6371998E-03-0.999E-04
 d Force =-0.1079445E-01[-0.109E-01,-0.106E-01]  d Ewald  =-0.1535638E+00 0.143E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000637  1 .order   -0.000639   -0.000686   -0.000592
  (g-gl).g = 0.907E-03      g.g   = 0.769E-03  gl.gl    = 0.172E-02
 g(Force)  = 0.317E-03   g(Stress)= 0.451E-03 ortho     = 0.375E-05
 gamma     =   0.52697
 trial     =   0.89063
 opt step  =   3.56252  (harmonic =   6.46174) maximal distance =0.02065771
 next E    =   -16.377747   (d E  =  -0.00249)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.1390: real time    4.1987


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0075
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9138: real time    0.9155
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9297: real time    0.9351

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1041079E-02  (-0.1357477E-01)
 number of electron      20.0000003 magnetization 
 augmentation part       -3.1832741 magnetization 

 Broyden mixing:
  rms(total) = 0.74262E-02    rms(broyden)= 0.74252E-02
  rms(prec ) = 0.13749E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94418560
  Ewald energy   TEWEN  =      -657.43381026
  -Hartree energ DENC   =       -20.79790887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49611625
  PAW double counting   =      1138.69343205     -923.06876246
  entropy T*S    EENTRO =         0.00703037
  eigenvalues    EBANDS =        37.86060176
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37693572 eV

  energy without entropy =      -16.38396609  energy(sigma->0) =      -16.37927917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0026: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9736: real time    0.9749
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9880: real time    0.9979

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.3629164E-03  (-0.5238405E-03)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1839608 magnetization 

 Broyden mixing:
  rms(total) = 0.43440E-02    rms(broyden)= 0.43439E-02
  rms(prec ) = 0.78641E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  1.1450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94418560
  Ewald energy   TEWEN  =      -657.43381026
  -Hartree energ DENC   =       -20.82871966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50026021
  PAW double counting   =      1138.21967782     -922.59468672
  entropy T*S    EENTRO =         0.00702757
  eigenvalues    EBANDS =        37.89487487
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37729863 eV

  energy without entropy =      -16.38432621  energy(sigma->0) =      -16.37964116


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9413: real time    0.9425
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9665

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.5934442E-04  (-0.1083654E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1832314 magnetization 

 Broyden mixing:
  rms(total) = 0.17745E-02    rms(broyden)= 0.17745E-02
  rms(prec ) = 0.31724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5494
  1.0135  2.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94418560
  Ewald energy   TEWEN  =      -657.43381026
  -Hartree energ DENC   =       -20.85648279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50485511
  PAW double counting   =      1136.47228598     -920.84714225
  entropy T*S    EENTRO =         0.00702315
  eigenvalues    EBANDS =        37.92714406
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37723929 eV

  energy without entropy =      -16.38426244  energy(sigma->0) =      -16.37958034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0026: real time    0.0138
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8182: real time    0.8214
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8325: real time    0.8469

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.1129428E-04  (-0.2257078E-05)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1828458 magnetization 

 Broyden mixing:
  rms(total) = 0.53538E-03    rms(broyden)= 0.53538E-03
  rms(prec ) = 0.65950E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6672
  2.4023  1.0627  1.5366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94418560
  Ewald energy   TEWEN  =      -657.43381026
  -Hartree energ DENC   =       -20.87380172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50788857
  PAW double counting   =      1135.74070183     -920.11486048
  entropy T*S    EENTRO =         0.00702001
  eigenvalues    EBANDS =        37.94681325
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37722799 eV

  energy without entropy =      -16.38424800  energy(sigma->0) =      -16.37956800


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0126: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6258: real time    0.6265
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6410: real time    0.6422

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.8000836E-07  (-0.2460786E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1828458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94418560
  Ewald energy   TEWEN  =      -657.43381026
  -Hartree energ DENC   =       -20.87501199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50832451
  PAW double counting   =      1136.07667423     -920.45021937
  entropy T*S    EENTRO =         0.00701960
  eigenvalues    EBANDS =        37.94784627
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37722807 eV

  energy without entropy =      -16.38424768  energy(sigma->0) =      -16.37956794


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8770       2 -85.8797       3 -85.8797       4 -85.8770
 
 
 
 E-fermi :   7.0348     XC(G=0):  -9.5981     alpha+bet :-11.9293


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2777      2.00000
      2      -2.8742      2.00000
      3      -0.3392      2.00000
      4       1.5328      2.00000
      5       2.4662      2.00000
      6       3.5651      2.00000
      7       3.5657      2.00000
      8       5.4200      2.00000
      9       5.4733      2.00000
     10       5.4741      2.00000
     11       9.2726     -0.00000
     12      10.3048     -0.00000
     13      10.3196     -0.00000
     14      10.3352     -0.00000
     15      11.7971     -0.00000
     16      11.8847     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1649      2.00000
      2      -2.7597      2.00000
      3      -0.7375      2.00000
      4       1.6406      2.00000
      5       1.9622      2.00000
      6       3.6913      2.00000
      7       3.8357      2.00000
      8       5.2508      2.00000
      9       5.5745      2.00000
     10       5.8965      2.00000
     11       9.5497     -0.00000
     12       9.6595     -0.00000
     13       9.7582     -0.00000
     14      10.4425     -0.00000
     15      11.5483     -0.00000
     16      11.7112     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8286      2.00000
      2      -2.4178      2.00000
      3      -1.6257      2.00000
      4       0.9399      2.00000
      5       1.9592      2.00000
      6       4.0980      2.00000
      7       4.4404      2.00000
      8       4.6756      2.00000
      9       6.0128      2.00000
     10       6.7042      2.04126
     11       8.2032     -0.00000
     12       8.4364     -0.00000
     13      10.2172     -0.00000
     14      10.7551     -0.00000
     15      10.7671     -0.00000
     16      11.0608     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2770      2.00000
      2      -2.6173      2.00000
      3      -1.8544      2.00000
      4      -0.1299      2.00000
      5       2.4719      2.00000
      6       3.9170      2.00000
      7       4.7780      2.00000
      8       5.2048      2.00000
      9       6.7243      2.05053
     10       6.8726      1.98561
     11       7.2098     -0.01364
     12       7.5865     -0.00068
     13       8.8755     -0.00000
     14       9.6157     -0.00000
     15      11.2813     -0.00000
     16      11.9572     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5277      2.00000
      2      -3.5277      2.00000
      3      -1.0824      2.00000
      4      -1.0824      2.00000
      5       3.1454      2.00000
      6       3.1454      2.00000
      7       5.7087      2.00000
      8       5.7087      2.00000
      9       6.1277      2.00000
     10       6.1277      2.00000
     11       7.6870     -0.00004
     12       7.6870     -0.00004
     13       8.5509     -0.00000
     14       8.5509     -0.00000
     15      11.9312     -0.00000
     16      11.9312     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1655      2.00000
      2      -2.7603      2.00000
      3      -0.7424      2.00000
      4       1.6400      2.00000
      5       1.9564      2.00000
      6       3.7040      2.00000
      7       3.8357      2.00000
      8       5.2489      2.00000
      9       5.6180      2.00000
     10       5.8669      2.00000
     11       9.5539     -0.00000
     12       9.6460     -0.00000
     13       9.7713     -0.00000
     14      10.4417     -0.00000
     15      11.5507     -0.00000
     16      11.6219     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0538      2.00000
      2      -2.6467      2.00000
      3      -1.0026      2.00000
      4       1.6574      2.00000
      5       1.7456      2.00000
      6       3.1280      2.00000
      7       4.7424      2.00000
      8       5.0595      2.00000
      9       5.0857      2.00000
     10       6.8155      2.06495
     11       8.1067     -0.00000
     12      10.1469     -0.00000
     13      10.2548     -0.00000
     14      10.5336     -0.00000
     15      10.5495     -0.00000
     16      11.0655     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7218      2.00000
      2      -2.3080      2.00000
      3      -1.6984      2.00000
      4       0.8752      2.00000
      5       2.0564      2.00000
      6       3.0358      2.00000
      7       4.5992      2.00000
      8       5.0372      2.00000
      9       5.7670      2.00000
     10       6.6169      2.01185
     11       7.9313     -0.00000
     12       8.7909     -0.00000
     13      10.0331     -0.00000
     14      10.7525     -0.00000
     15      10.8596     -0.00000
     16      11.3501     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1797      2.00000
      2      -2.5866      2.00000
      3      -1.7521      2.00000
      4      -0.0874      2.00000
      5       2.5538      2.00000
      6       3.4440      2.00000
      7       3.9212      2.00000
      8       5.2997      2.00000
      9       5.5191      2.00000
     10       6.7731      2.06898
     11       7.4614     -0.01017
     12       8.9375     -0.00000
     13       9.0012     -0.00000
     14      10.9132     -0.00000
     15      11.1423     -0.00000
     16      11.3381     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4510      2.00000
      2      -3.4510      2.00000
      3      -0.9976      2.00000
      4      -0.9976      2.00000
      5       3.1992      2.00000
      6       3.1992      2.00000
      7       4.2256      2.00000
      8       4.2256      2.00000
      9       6.3538      2.00002
     10       6.3538      2.00002
     11       7.8172     -0.00000
     12       7.8172     -0.00000
     13      10.0603     -0.00000
     14      10.0603     -0.00000
     15      11.4413     -0.00000
     16      11.4413     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8310      2.00000
      2      -2.4204      2.00000
      3      -1.6351      2.00000
      4       0.9291      2.00000
      5       1.9571      2.00000
      6       4.1176      2.00000
      7       4.4576      2.00000
      8       4.6699      2.00000
      9       6.0461      2.00000
     10       6.7048      2.04155
     11       8.2068     -0.00000
     12       8.4642     -0.00000
     13      10.2208     -0.00000
     14      10.7625     -0.00000
     15      10.7810     -0.00000
     16      11.0290     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7236      2.00000
      2      -2.3099      2.00000
      3      -1.7050      2.00000
      4       0.8676      2.00000
      5       2.0549      2.00000
      6       3.0469      2.00000
      7       4.5953      2.00000
      8       5.0525      2.00000
      9       5.7810      2.00000
     10       6.6236      2.01327
     11       7.9435     -0.00000
     12       8.7974     -0.00000
     13      10.0511     -0.00000
     14      10.7523     -0.00000
     15      10.8569     -0.00000
     16      11.3268     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4064      2.00000
      2      -1.9885      2.00000
      3      -1.9826      2.00000
      4       0.5817      2.00000
      5       2.3403      2.00000
      6       2.3418      2.00000
      7       4.3272      2.00000
      8       4.3516      2.00000
      9       5.0933      2.00000
     10       7.2602     -0.06756
     11       7.2703     -0.07019
     12       9.4558     -0.00000
     13      10.0804     -0.00000
     14      11.1136     -0.00000
     15      11.1320     -0.00000
     16      12.2564     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8985      2.00000
      2      -2.5484      2.00000
      3      -1.4548      2.00000
      4      -0.0204      2.00000
      5       2.3044      2.00000
      6       2.7864      2.00000
      7       3.8131      2.00000
      8       3.8990      2.00000
      9       4.3446      2.00000
     10       5.9614      2.00000
     11       8.5900     -0.00000
     12       9.9409     -0.00000
     13      10.7721     -0.00000
     14      10.8068     -0.00000
     15      11.0360     -0.00000
     16      11.7016     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2455      2.00000
      2      -3.2455      2.00000
      3      -0.7672      2.00000
      4      -0.7672      2.00000
      5       2.8487      2.00000
      6       2.8487      2.00000
      7       3.3382      2.00000
      8       3.3382      2.00000
      9       4.9513      2.00000
     10       4.9513      2.00000
     11       9.7630     -0.00000
     12       9.7630     -0.00000
     13      10.3097     -0.00000
     14      10.3097     -0.00000
     15      11.9594     -0.00000
     16      11.9594     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2824      2.00000
      2      -2.6261      2.00000
      3      -1.8601      2.00000
      4      -0.1395      2.00000
      5       2.4674      2.00000
      6       3.9104      2.00000
      7       4.7970      2.00000
      8       5.2371      2.00000
      9       6.7472      2.06061
     10       6.8834      1.95657
     11       7.2446     -0.05900
     12       7.6099     -0.00037
     13       8.8845     -0.00000
     14       9.6478     -0.00000
     15      11.2699     -0.00000
     16      11.8460     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1844      2.00000
      2      -2.5941      2.00000
      3      -1.7571      2.00000
      4      -0.0957      2.00000
      5       2.5499      2.00000
      6       3.4604      2.00000
      7       3.9156      2.00000
      8       5.3140      2.00000
      9       5.5384      2.00000
     10       6.7972      2.07048
     11       7.4766     -0.00769
     12       8.9650     -0.00000
     13       9.0255     -0.00000
     14      10.9137     -0.00000
     15      11.1719     -0.00000
     16      11.3263     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9014      2.00000
      2      -2.5524      2.00000
      3      -1.4579      2.00000
      4      -0.0248      2.00000
      5       2.3119      2.00000
      6       2.7842      2.00000
      7       3.8195      2.00000
      8       3.8963      2.00000
      9       4.3529      2.00000
     10       5.9681      2.00000
     11       8.6087     -0.00000
     12       9.9449     -0.00000
     13      10.7977     -0.00000
     14      10.8254     -0.00000
     15      11.0347     -0.00000
     16      11.7073     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4741      2.00000
      2      -2.6535      2.00000
      3      -1.0006      2.00000
      4      -0.1104      2.00000
      5       1.7474      2.00000
      6       2.6396      2.00000
      7       3.1265      2.00000
      8       3.7546      2.00000
      9       3.7783      2.00000
     10       4.7475      2.00000
     11       9.4502     -0.00000
     12      10.1041     -0.00000
     13      10.2545     -0.00000
     14      11.8958     -0.00000
     15      11.9618     -0.00000
     16      12.4387     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0003      2.00000
      2      -3.0003      2.00000
      3      -0.4848      2.00000
      4      -0.4848      2.00000
      5       1.8909      2.00000
      6       1.8909      2.00000
      7       3.4923      2.00000
      8       3.4923      2.00000
      9       3.9427      2.00000
     10       3.9427      2.00000
     11       9.5212     -0.00000
     12       9.5212     -0.00000
     13      11.4949     -0.00000
     14      11.4949     -0.00000
     15      12.2997     -0.00000
     16      12.2997     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5760      2.00000
      2      -3.4940      2.00000
      3      -1.1350      2.00000
      4      -1.0455      2.00000
      5       3.1092      2.00000
      6       3.1694      2.00000
      7       5.6771      2.00000
      8       5.7799      2.00000
      9       6.1454      2.00000
     10       6.1768      2.00000
     11       7.6487     -0.00013
     12       7.7617     -0.00000
     13       8.5697     -0.00000
     14       8.5915     -0.00000
     15      11.8365     -0.00000
     16      11.9049     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4970      2.00000
      2      -3.4181      2.00000
      3      -1.0480      2.00000
      4      -0.9613      2.00000
      5       3.1653      2.00000
      6       3.2225      2.00000
      7       4.2067      2.00000
      8       4.2786      2.00000
      9       6.3321      2.00001
     10       6.4128      2.00010
     11       7.8186     -0.00000
     12       7.8745     -0.00000
     13      10.0682     -0.00000
     14      10.1154     -0.00000
     15      11.3970     -0.00000
     16      11.4541     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2838      2.00000
      2      -3.2159      2.00000
      3      -0.8100      2.00000
      4      -0.7341      2.00000
      5       2.8269      2.00000
      6       2.8891      2.00000
      7       3.3112      2.00000
      8       3.3583      2.00000
      9       4.9261      2.00000
     10       4.9960      2.00000
     11       9.7705     -0.00000
     12       9.8142     -0.00000
     13      10.2915     -0.00000
     14      10.3370     -0.00000
     15      11.9724     -0.00000
     16      12.0068     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0232      2.00000
      2      -2.9804      2.00000
      3      -0.5113      2.00000
      4      -0.4618      2.00000
      5       1.8737      2.00000
      6       1.9135      2.00000
      7       3.4774      2.00000
      8       3.5051      2.00000
      9       3.9226      2.00000
     10       3.9688      2.00000
     11       9.5096     -0.00000
     12       9.5363     -0.00000
     13      11.4996     -0.00000
     14      11.5210     -0.00000
     15      12.2843     -0.00000
     16      12.3150     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8818      2.00000
      2      -2.8818      2.00000
      3      -0.3445      2.00000
      4      -0.3445      2.00000
      5       1.5352      2.00000
      6       1.5352      2.00000
      7       3.5471      2.00000
      8       3.5471      2.00000
      9       3.5705      2.00000
     10       3.5705      2.00000
     11       9.2372     -0.00000
     12       9.2372     -0.00000
     13      12.2985     -0.00000
     14      12.2985     -0.00000
     15      12.3537     -0.00000
     16      12.3537     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1336      2.00000
      2      -3.2849      2.00000
      3      -0.1894      2.00000
      4       1.8945      2.00000
      5       2.2778      2.00000
      6       3.6755      2.00000
      7       3.6994      2.00000
      8       5.1658      2.00000
      9       5.2125      2.00000
     10       6.4112      2.00010
     11       8.7384     -0.00000
     12       9.4028     -0.00000
     13      10.4449     -0.00000
     14      10.4621     -0.00000
     15      11.3038     -0.00000
     16      11.9937     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0207      2.00000
      2      -3.1710      2.00000
      3      -0.5890      2.00000
      4       1.4355      2.00000
      5       2.3861      2.00000
      6       3.8117      2.00000
      7       3.9715      2.00000
      8       5.3124      2.00000
      9       5.4922      2.00000
     10       6.2587      2.00000
     11       8.8382     -0.00000
     12       9.6873     -0.00000
     13       9.8178     -0.00000
     14       9.8869     -0.00000
     15      11.2699     -0.00000
     16      11.4772     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6844      2.00000
      2      -2.8312      2.00000
      3      -1.4791      2.00000
      4       0.4678      2.00000
      5       2.7063      2.00000
      6       4.2230      2.00000
      7       4.5779      2.00000
      8       5.4024      2.00000
      9       5.7473      2.00000
     10       6.4687      2.00047
     11       8.3405     -0.00000
     12       8.5400     -0.00000
     13       9.2214     -0.00000
     14       9.9344     -0.00000
     15      10.3824     -0.00000
     16      11.1606     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1326      2.00000
      2      -2.4719      2.00000
      3      -2.2720      2.00000
      4      -0.5717      2.00000
      5       3.2221      2.00000
      6       4.6524      2.00000
      7       4.9348      2.00000
      8       5.3423      2.00000
      9       6.4524      2.00030
     10       7.0095      1.21279
     11       7.2334     -0.04874
     12       7.3422     -0.05195
     13       8.5853     -0.00000
     14       9.2186     -0.00000
     15       9.7329     -0.00000
     16      11.2077     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3829      2.00000
      2      -3.3829      2.00000
      3      -1.5084      2.00000
      4      -1.5084      2.00000
      5       3.8990      2.00000
      6       3.8990      2.00000
      7       5.8462      2.00000
      8       5.8462      2.00000
      9       6.2640      2.00000
     10       6.2640      2.00000
     11       7.4067     -0.02449
     12       7.4067     -0.02449
     13       8.1592     -0.00000
     14       8.1592     -0.00000
     15      10.4205     -0.00000
     16      10.4205     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0207      2.00000
      2      -3.1732      2.00000
      3      -0.5960      2.00000
      4       1.4355      2.00000
      5       2.3885      2.00000
      6       3.8391      2.00000
      7       3.9593      2.00000
      8       5.3540      2.00000
      9       5.4545      2.00000
     10       6.2551      2.00000
     11       8.8335     -0.00000
     12       9.6890     -0.00000
     13       9.7929     -0.00000
     14       9.9085     -0.00000
     15      11.2764     -0.00000
     16      11.4833     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9090      2.00000
      2      -3.0602      2.00000
      3      -0.8561      2.00000
      4       1.1516      2.00000
      5       2.4945      2.00000
      6       3.2531      2.00000
      7       4.7896      2.00000
      8       4.8795      2.00000
      9       5.8274      2.00000
     10       6.6415      2.01780
     11       8.2288     -0.00000
     12       8.9671     -0.00000
     13       9.9428     -0.00000
     14      10.2757     -0.00000
     15      10.6754     -0.00000
     16      11.4822     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5769      2.00000
      2      -2.7238      2.00000
      3      -1.5521      2.00000
      4       0.4014      2.00000
      5       2.8070      2.00000
      6       3.1632      2.00000
      7       4.7363      2.00000
      8       5.4087      2.00000
      9       5.9089      2.00000
     10       6.7490      2.06131
     11       7.6399     -0.00016
     12       8.4654     -0.00000
     13       9.2760     -0.00000
     14      10.1902     -0.00000
     15      11.2311     -0.00000
     16      11.4820     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0347      2.00000
      2      -2.4408      2.00000
      3      -2.1728      2.00000
      4      -0.5339      2.00000
      5       3.3070      2.00000
      6       3.5725      2.00000
      7       4.6655      2.00000
      8       5.2621      2.00000
      9       5.4338      2.00000
     10       6.9120      1.85232
     11       7.1458      0.20274
     12       8.6545     -0.00000
     13       9.0580     -0.00000
     14       9.8224     -0.00000
     15      10.7801     -0.00000
     16      11.1439     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3056      2.00000
      2      -3.3056      2.00000
      3      -1.4275      2.00000
      4      -1.4275      2.00000
      5       3.9496      2.00000
      6       3.9496      2.00000
      7       4.3658      2.00000
      8       4.3658      2.00000
      9       6.0540      2.00000
     10       6.0540      2.00000
     11       7.9539     -0.00000
     12       7.9539     -0.00000
     13       9.6885     -0.00000
     14       9.6885     -0.00000
     15      10.4712     -0.00000
     16      10.4712     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6856      2.00000
      2      -2.8366      2.00000
      3      -1.4912      2.00000
      4       0.4645      2.00000
      5       2.7099      2.00000
      6       4.2538      2.00000
      7       4.5843      2.00000
      8       5.3840      2.00000
      9       5.7772      2.00000
     10       6.4698      2.00048
     11       8.3407     -0.00000
     12       8.5643     -0.00000
     13       9.2090     -0.00000
     14       9.9386     -0.00000
     15      10.4227     -0.00000
     16      11.1454     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5781      2.00000
      2      -2.7272      2.00000
      3      -1.5606      2.00000
      4       0.3991      2.00000
      5       2.8083      2.00000
      6       3.1779      2.00000
      7       4.7386      2.00000
      8       5.4005      2.00000
      9       5.9244      2.00000
     10       6.7562      2.06403
     11       7.6548     -0.00011
     12       8.4709     -0.00000
     13       9.2691     -0.00000
     14      10.1997     -0.00000
     15      11.2511     -0.00000
     16      11.4469     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2608      2.00000
      2      -2.4034      2.00000
      3      -1.8428      2.00000
      4       0.1119      2.00000
      5       2.4695      2.00000
      6       3.0953      2.00000
      7       4.0478      2.00000
      8       5.1493      2.00000
      9       5.2283      2.00000
     10       6.9468      1.67120
     11       7.3986     -0.02744
     12       9.1428     -0.00000
     13       9.5626     -0.00000
     14      10.6093     -0.00000
     15      11.2730     -0.00000
     16      11.8114     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7528      2.00000
      2      -2.4024      2.00000
      3      -1.8825      2.00000
      4      -0.4770      2.00000
      5       2.4336      2.00000
      6       3.5379      2.00000
      7       3.9540      2.00000
      8       4.0353      2.00000
      9       4.7133      2.00000
     10       5.6542      2.00000
     11       8.7192     -0.00000
     12      10.0021     -0.00000
     13      10.3863     -0.00000
     14      10.5504     -0.00000
     15      10.9360     -0.00000
     16      11.3398     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0995      2.00000
      2      -3.0995      2.00000
      3      -1.2069      2.00000
      4      -1.2069      2.00000
      5       2.9787      2.00000
      6       2.9787      2.00000
      7       4.0856      2.00000
      8       4.0856      2.00000
      9       4.6821      2.00000
     10       4.6821      2.00000
     11       9.8639     -0.00000
     12       9.8639     -0.00000
     13      10.5596     -0.00000
     14      10.5596     -0.00000
     15      11.0131     -0.00000
     16      11.0131     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1362      2.00000
      2      -2.4833      2.00000
      3      -2.2820      2.00000
      4      -0.5744      2.00000
      5       3.2257      2.00000
      6       4.6471      2.00000
      7       4.9344      2.00000
      8       5.3851      2.00000
      9       6.4715      2.00050
     10       7.0170      1.15047
     11       7.2499     -0.06257
     12       7.3741     -0.03742
     13       8.6045     -0.00000
     14       9.2406     -0.00000
     15       9.7261     -0.00000
     16      11.2178     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0382      2.00000
      2      -2.4509      2.00000
      3      -2.1807      2.00000
      4      -0.5353      2.00000
      5       3.3086      2.00000
      6       3.5942      2.00000
      7       4.6453      2.00000
      8       5.2729      2.00000
      9       5.4494      2.00000
     10       6.9348      1.74014
     11       7.1582      0.14500
     12       8.6812     -0.00000
     13       9.0772     -0.00000
     14       9.8038     -0.00000
     15      10.8328     -0.00000
     16      11.1593     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7550      2.00000
      2      -2.4081      2.00000
      3      -1.8870      2.00000
      4      -0.4766      2.00000
      5       2.4441      2.00000
      6       3.5386      2.00000
      7       3.9609      2.00000
      8       4.0322      2.00000
      9       4.7081      2.00000
     10       5.6595      2.00000
     11       8.7360     -0.00000
     12       9.9942     -0.00000
     13      10.3772     -0.00000
     14      10.6025     -0.00000
     15      10.9526     -0.00000
     16      11.3497     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3276      2.00000
      2      -2.5078      2.00000
      3      -1.4399      2.00000
      4      -0.5707      2.00000
      5       1.8765      2.00000
      6       2.7704      2.00000
      7       3.4693      2.00000
      8       3.8765      2.00000
      9       4.4745      2.00000
     10       4.5751      2.00000
     11       9.9926     -0.00000
     12      10.2842     -0.00000
     13      10.3449     -0.00000
     14      10.8316     -0.00000
     15      11.2355     -0.00000
     16      12.0396     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8538      2.00000
      2      -2.8538      2.00000
      3      -0.9379      2.00000
      4      -0.9379      2.00000
      5       2.0210      2.00000
      6       2.0210      2.00000
      7       3.6302      2.00000
      8       3.6302      2.00000
      9       4.3059      2.00000
     10       4.3059      2.00000
     11      10.0514     -0.00000
     12      10.0514     -0.00000
     13      10.8362     -0.00000
     14      10.8362     -0.00000
     15      11.6792     -0.00000
     16      11.6792     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4314      2.00000
      2      -3.3491      2.00000
      3      -1.5598      2.00000
      4      -1.4722      2.00000
      5       3.8599      2.00000
      6       3.9261      2.00000
      7       5.8131      2.00000
      8       5.9164      2.00000
      9       6.2835      2.00000
     10       6.3150      2.00000
     11       7.3705     -0.03900
     12       7.4814     -0.00702
     13       8.1689     -0.00000
     14       8.1982     -0.00000
     15      10.3766     -0.00000
     16      10.4556     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3522      2.00000
      2      -3.2730      2.00000
      3      -1.4757      2.00000
      4      -1.3911      2.00000
      5       3.9109      2.00000
      6       3.9742      2.00000
      7       4.3505      2.00000
      8       4.4225      2.00000
      9       6.0245      2.00000
     10       6.1032      2.00000
     11       7.9502     -0.00000
     12       8.0061     -0.00000
     13       9.6967     -0.00000
     14       9.7501     -0.00000
     15      10.4399     -0.00000
     16      10.5149     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1386      2.00000
      2      -3.0705      2.00000
      3      -1.2466      2.00000
      4      -1.1731      2.00000
      5       2.9598      2.00000
      6       3.0221      2.00000
      7       4.0528      2.00000
      8       4.1021      2.00000
      9       4.6556      2.00000
     10       4.7189      2.00000
     11       9.8668     -0.00000
     12       9.9053     -0.00000
     13      10.5245     -0.00000
     14      10.5809     -0.00000
     15      11.0273     -0.00000
     16      11.0804     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8774      2.00000
      2      -2.8344      2.00000
      3      -0.9618      2.00000
      4      -0.9144      2.00000
      5       2.0055      2.00000
      6       2.0455      2.00000
      7       3.6067      2.00000
      8       3.6472      2.00000
      9       4.2924      2.00000
     10       4.3177      2.00000
     11      10.0441     -0.00000
     12      10.0744     -0.00000
     13      10.8263     -0.00000
     14      10.8572     -0.00000
     15      11.6808     -0.00000
     16      11.6990     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7355      2.00000
      2      -2.7355      2.00000
      3      -0.8041      2.00000
      4      -0.8041      2.00000
      5       1.6651      2.00000
      6       1.6651      2.00000
      7       3.2599      2.00000
      8       3.2599      2.00000
      9       4.3682      2.00000
     10       4.3682      2.00000
     11       9.7899     -0.00000
     12       9.7899     -0.00000
     13      10.9208     -0.00000
     14      10.9208     -0.00000
     15      12.4423     -0.00000
     16      12.4423     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1398      2.00000
      2      -2.4781      2.00000
      3      -2.2733      2.00000
      4      -0.5876      2.00000
      5       3.2092      2.00000
      6       4.6725      2.00000
      7       4.9305      2.00000
      8       5.3794      2.00000
      9       6.4788      2.00061
     10       7.0233      1.09713
     11       7.2605     -0.06766
     12       7.3803     -0.03474
     13       8.5921     -0.00000
     14       9.2233     -0.00000
     15       9.7581     -0.00000
     16      11.1734     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0417      2.00000
      2      -2.4460      2.00000
      3      -2.1722      2.00000
      4      -0.5477      2.00000
      5       3.2923      2.00000
      6       3.5916      2.00000
      7       4.6697      2.00000
      8       5.2763      2.00000
      9       5.4559      2.00000
     10       6.9294      1.76938
     11       7.1444      0.20961
     12       8.6936     -0.00000
     13       9.0823     -0.00000
     14       9.8356     -0.00000
     15      10.8182     -0.00000
     16      11.1219     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7582      2.00000
      2      -2.4044      2.00000
      3      -1.8792      2.00000
      4      -0.4859      2.00000
      5       2.4428      2.00000
      6       3.5228      2.00000
      7       3.9676      2.00000
      8       4.0398      2.00000
      9       4.7193      2.00000
     10       5.6473      2.00000
     11       8.7298     -0.00000
     12      10.0199     -0.00000
     13      10.3846     -0.00000
     14      10.6032     -0.00000
     15      10.9597     -0.00000
     16      11.3224     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3301      2.00000
      2      -2.5065      2.00000
      3      -1.4335      2.00000
      4      -0.5740      2.00000
      5       1.8776      2.00000
      6       2.7751      2.00000
      7       3.4670      2.00000
      8       3.8614      2.00000
      9       4.4684      2.00000
     10       4.5809      2.00000
     11       9.9972     -0.00000
     12      10.3072     -0.00000
     13      10.3395     -0.00000
     14      10.8495     -0.00000
     15      11.2227     -0.00000
     16      12.0376     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8549      2.00000
      2      -2.8549      2.00000
      3      -0.9350      2.00000
      4      -0.9350      2.00000
      5       2.0245      2.00000
      6       2.0245      2.00000
      7       3.6185      2.00000
      8       3.6185      2.00000
      9       4.3060      2.00000
     10       4.3060      2.00000
     11      10.0664     -0.00000
     12      10.0664     -0.00000
     13      10.8450     -0.00000
     14      10.8450     -0.00000
     15      11.6690     -0.00000
     16      11.6690     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6880      2.00000
      2      -2.8308      2.00000
      3      -1.4859      2.00000
      4       0.4505      2.00000
      5       2.6985      2.00000
      6       4.2512      2.00000
      7       4.5822      2.00000
      8       5.4099      2.00000
      9       5.7820      2.00000
     10       6.4731      2.00052
     11       8.3479     -0.00000
     12       8.5687     -0.00000
     13       9.2335     -0.00000
     14       9.9242     -0.00000
     15      10.4043     -0.00000
     16      11.1351     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5805      2.00000
      2      -2.7214      2.00000
      3      -1.5560      2.00000
      4       0.3870      2.00000
      5       2.7971      2.00000
      6       3.1772      2.00000
      7       4.7453      2.00000
      8       5.4168      2.00000
      9       5.9181      2.00000
     10       6.7636      2.06650
     11       7.6652     -0.00008
     12       8.4538     -0.00000
     13       9.2891     -0.00000
     14      10.2071     -0.00000
     15      11.2459     -0.00000
     16      11.4360     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2631      2.00000
      2      -2.3979      2.00000
      3      -1.8405      2.00000
      4       0.1057      2.00000
      5       2.4714      2.00000
      6       3.0846      2.00000
      7       4.0438      2.00000
      8       5.1606      2.00000
      9       5.2360      2.00000
     10       6.9302      1.76482
     11       7.3909     -0.03038
     12       9.1592     -0.00000
     13       9.5826     -0.00000
     14      10.6174     -0.00000
     15      11.2709     -0.00000
     16      11.7925     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7548      2.00000
      2      -2.4023      2.00000
      3      -1.8777      2.00000
      4      -0.4771      2.00000
      5       2.4381      2.00000
      6       3.5277      2.00000
      7       3.9620      2.00000
      8       4.0214      2.00000
      9       4.7191      2.00000
     10       5.6396      2.00000
     11       8.7101     -0.00000
     12      10.0205     -0.00000
     13      10.4030     -0.00000
     14      10.5743     -0.00000
     15      10.9252     -0.00000
     16      11.3368     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1008      2.00000
      2      -3.1008      2.00000
      3      -1.2035      2.00000
      4      -1.2035      2.00000
      5       2.9846      2.00000
      6       2.9846      2.00000
      7       4.0754      2.00000
      8       4.0754      2.00000
      9       4.6744      2.00000
     10       4.6744      2.00000
     11       9.8572     -0.00000
     12       9.8572     -0.00000
     13      10.5723     -0.00000
     14      10.5723     -0.00000
     15      11.0320     -0.00000
     16      11.0320     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0220      2.00000
      2      -3.1702      2.00000
      3      -0.5920      2.00000
      4       1.4242      2.00000
      5       2.3827      2.00000
      6       3.8378      2.00000
      7       3.9571      2.00000
      8       5.3563      2.00000
      9       5.4735      2.00000
     10       6.2564      2.00000
     11       8.8421     -0.00000
     12       9.6957     -0.00000
     13       9.7967     -0.00000
     14       9.9087     -0.00000
     15      11.2630     -0.00000
     16      11.4711     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9102      2.00000
      2      -3.0573      2.00000
      3      -0.8533      2.00000
      4       1.1439      2.00000
      5       2.4888      2.00000
      6       3.2551      2.00000
      7       4.7851      2.00000
      8       4.8755      2.00000
      9       5.8443      2.00000
     10       6.6462      2.01913
     11       8.2358     -0.00000
     12       8.9792     -0.00000
     13       9.9243     -0.00000
     14      10.2711     -0.00000
     15      10.6743     -0.00000
     16      11.4864     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5781      2.00000
      2      -2.7210      2.00000
      3      -1.5513      2.00000
      4       0.3992      2.00000
      5       2.8016      2.00000
      6       3.1683      2.00000
      7       4.7210      2.00000
      8       5.4207      2.00000
      9       5.8999      2.00000
     10       6.7576      2.06453
     11       7.6551     -0.00010
     12       8.4458     -0.00000
     13       9.2880     -0.00000
     14      10.1799     -0.00000
     15      11.2487     -0.00000
     16      11.4819     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0357      2.00000
      2      -2.4411      2.00000
      3      -2.1702      2.00000
      4      -0.5331      2.00000
      5       3.3020      2.00000
      6       3.5793      2.00000
      7       4.6593      2.00000
      8       5.2540      2.00000
      9       5.4426      2.00000
     10       6.9022      1.89248
     11       7.1270      0.30440
     12       8.6751     -0.00000
     13       9.0499     -0.00000
     14       9.8293     -0.00000
     15      10.8031     -0.00000
     16      11.1545     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3064      2.00000
      2      -3.3064      2.00000
      3      -1.4255      2.00000
      4      -1.4255      2.00000
      5       3.9446      2.00000
      6       3.9446      2.00000
      7       4.3750      2.00000
      8       4.3750      2.00000
      9       6.0375      2.00000
     10       6.0375      2.00000
     11       7.9437     -0.00000
     12       7.9437     -0.00000
     13       9.7120     -0.00000
     14       9.7120     -0.00000
     15      10.4778     -0.00000
     16      10.4778     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7101      2.00000
      2      -4.0469      2.00000
      3       0.2573      2.00000
      4       0.9837      2.00000
      5       4.0284      2.00000
      6       4.0464      2.00000
      7       4.0829      2.00000
      8       4.6022      2.00000
      9       4.6441      2.00000
     10       6.2833      2.00000
     11       8.3484     -0.00000
     12       9.8003     -0.00000
     13      10.4582     -0.00000
     14      10.6581     -0.00000
     15      10.8428     -0.00000
     16      10.8593     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5971      2.00000
      2      -3.9336      2.00000
      3      -0.1479      2.00000
      4       0.5631      2.00000
      5       4.1370      2.00000
      6       4.1862      2.00000
      7       4.3598      2.00000
      8       4.7469      2.00000
      9       4.9358      2.00000
     10       6.3908      2.00005
     11       8.1043     -0.00000
     12      10.0796     -0.00000
     13      10.2207     -0.00000
     14      10.2345     -0.00000
     15      10.4440     -0.00000
     16      10.6683     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2604      2.00000
      2      -3.5959      2.00000
      3      -1.0456      2.00000
      4      -0.3554      2.00000
      5       4.4574      2.00000
      6       4.6025      2.00000
      7       4.9632      2.00000
      8       5.1824      2.00000
      9       5.5453      2.00000
     10       6.7030      2.04071
     11       7.4862     -0.00640
     12       8.7343     -0.00000
     13       9.0298     -0.00000
     14       9.3240     -0.00000
     15       9.6684     -0.00000
     16       9.6932     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7078      2.00000
      2      -3.0413      2.00000
      3      -2.0430      2.00000
      4      -1.3655      2.00000
      5       4.9698      2.00000
      6       5.2816      2.00000
      7       5.7087      2.00000
      8       5.8925      2.00000
      9       6.0782      2.00000
     10       6.9154      1.83735
     11       7.1221      0.33393
     12       7.4031     -0.02580
     13       7.9184     -0.00000
     14       7.9966     -0.00000
     15       8.4831     -0.00000
     16       8.8557     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9566      2.00000
      2      -2.9566      2.00000
      3      -2.2862      2.00000
      4      -2.2862      2.00000
      5       5.6088      2.00000
      6       5.6088      2.00000
      7       6.2501      2.00000
      8       6.2501      2.00000
      9       6.5959      2.00812
     10       6.5959      2.00812
     11       6.8353      2.04977
     12       6.8353      2.04977
     13       7.4575     -0.01090
     14       7.4575     -0.01090
     15       8.0643     -0.00000
     16       8.0643     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5965      2.00000
      2      -3.9358      2.00000
      3      -0.1568      2.00000
      4       0.5633      2.00000
      5       4.1408      2.00000
      6       4.2236      2.00000
      7       4.3415      2.00000
      8       4.7833      2.00000
      9       4.9044      2.00000
     10       6.3851      2.00004
     11       8.0941     -0.00000
     12      10.0819     -0.00000
     13      10.1891     -0.00000
     14      10.2922     -0.00000
     15      10.4175     -0.00000
     16      10.6791     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4847      2.00000
      2      -3.8236      2.00000
      3      -0.4184      2.00000
      4       0.2933      2.00000
      5       3.6339      2.00000
      6       4.2069      2.00000
      7       4.2475      2.00000
      8       5.2632      2.00000
      9       5.8018      2.00000
     10       6.4880      2.00076
     11       7.9341     -0.00000
     12       8.6593     -0.00000
     13       9.2871     -0.00000
     14      10.2042     -0.00000
     15      10.6652     -0.00000
     16      11.0742     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1522      2.00000
      2      -3.4898      2.00000
      3      -1.1185      2.00000
      4      -0.4248      2.00000
      5       3.5477      2.00000
      6       4.1386      2.00000
      7       4.5581      2.00000
      8       6.2820      2.00000
      9       6.6653      2.02533
     10       6.7377      2.05659
     11       7.2379     -0.05331
     12       7.5772     -0.00085
     13       7.8167     -0.00000
     14       9.6438     -0.00000
     15      10.5932     -0.00000
     16      11.1724     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6091      2.00000
      2      -2.9440      2.00000
      3      -2.0111      2.00000
      4      -1.3322      2.00000
      5       3.9623      2.00000
      6       4.5624      2.00000
      7       5.0418      2.00000
      8       5.8200      2.00000
      9       6.4747      2.00054
     10       6.5070      2.00122
     11       7.2743     -0.07068
     12       7.3599     -0.04381
     13       8.0337     -0.00000
     14       8.9031     -0.00000
     15       9.5216     -0.00000
     16      10.1073     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8785      2.00000
      2      -2.8785      2.00000
      3      -2.2085      2.00000
      4      -2.2085      2.00000
      5       4.7423      2.00000
      6       4.7423      2.00000
      7       5.2793      2.00000
      8       5.2793      2.00000
      9       5.8574      2.00000
     10       5.8574      2.00000
     11       7.8985     -0.00000
     12       7.8985     -0.00000
     13       8.5327     -0.00000
     14       8.5327     -0.00000
     15       9.0171     -0.00000
     16       9.0171     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2605      2.00000
      2      -3.6015      2.00000
      3      -1.0603      2.00000
      4      -0.3580      2.00000
      5       4.4638      2.00000
      6       4.6404      2.00000
      7       4.9791      2.00000
      8       5.2008      2.00000
      9       5.5341      2.00000
     10       6.6913      2.03557
     11       7.4709     -0.00855
     12       8.7317     -0.00000
     13       9.0512     -0.00000
     14       9.3318     -0.00000
     15       9.7063     -0.00000
     16       9.7149     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1528      2.00000
      2      -3.4932      2.00000
      3      -1.1287      2.00000
      4      -0.4266      2.00000
      5       3.5660      2.00000
      6       4.1435      2.00000
      7       4.5608      2.00000
      8       6.2886      2.00000
      9       6.6728      2.02809
     10       6.7333      2.05462
     11       7.2433     -0.05798
     12       7.5764     -0.00087
     13       7.8207     -0.00000
     14       9.6590     -0.00000
     15      10.5974     -0.00000
     16      11.2098     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8349      2.00000
      2      -3.1733      2.00000
      3      -1.4100      2.00000
      4      -0.7130      2.00000
      5       2.8555      2.00000
      6       3.4413      2.00000
      7       4.8322      2.00000
      8       5.6158      2.00000
      9       6.2993      2.00000
     10       6.9007      1.89834
     11       7.1474      0.19480
     12       7.7370     -0.00001
     13       8.5660     -0.00000
     14       9.4447     -0.00000
     15      11.6747     -0.00000
     16      12.0258     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3257      2.00000
      2      -2.6600      2.00000
      3      -1.9709      2.00000
      4      -1.2862      2.00000
      5       2.8223      2.00000
      6       3.4210      2.00000
      7       4.3337      2.00000
      8       4.8746      2.00000
      9       5.4481      2.00000
     10       6.5030      2.00111
     11       7.5983     -0.00050
     12       8.5964     -0.00000
     13       9.3945     -0.00000
     14       9.8175     -0.00000
     15      11.3376     -0.00000
     16      11.9051     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6705      2.00000
      2      -2.6705      2.00000
      3      -1.9973      2.00000
      4      -1.9973      2.00000
      5       3.3717      2.00000
      6       3.3717      2.00000
      7       3.9770      2.00000
      8       3.9770      2.00000
      9       5.9375      2.00000
     10       5.9375      2.00000
     11       8.1663     -0.00000
     12       8.1663     -0.00000
     13      10.3659     -0.00000
     14      10.3659     -0.00000
     15      10.9313     -0.00000
     16      10.9313     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7098      2.00000
      2      -3.0514      2.00000
      3      -2.0570      2.00000
      4      -1.3676      2.00000
      5       4.9776      2.00000
      6       5.3239      2.00000
      7       5.7409      2.00000
      8       5.8865      2.00000
      9       6.0726      2.00000
     10       6.9181      1.82510
     11       7.1158      0.37334
     12       7.4068     -0.02449
     13       7.9371     -0.00000
     14       8.0021     -0.00000
     15       8.5325     -0.00000
     16       8.8773     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6115      2.00000
      2      -2.9520      2.00000
      3      -2.0237      2.00000
      4      -1.3330      2.00000
      5       3.9892      2.00000
      6       4.5666      2.00000
      7       5.0465      2.00000
      8       5.8358      2.00000
      9       6.4540      2.00032
     10       6.5159      2.00150
     11       7.2954     -0.06923
     12       7.3449     -0.05072
     13       8.0570     -0.00000
     14       8.9284     -0.00000
     15       9.5334     -0.00000
     16      10.1598     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3274      2.00000
      2      -2.6645      2.00000
      3      -1.9783      2.00000
      4      -1.2855      2.00000
      5       2.8359      2.00000
      6       3.4208      2.00000
      7       4.3413      2.00000
      8       4.8790      2.00000
      9       5.4506      2.00000
     10       6.4895      2.00079
     11       7.5905     -0.00061
     12       8.6035     -0.00000
     13       9.4114     -0.00000
     14       9.8458     -0.00000
     15      11.3499     -0.00000
     16      11.9489     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8983      2.00000
      2      -2.2287      2.00000
      3      -2.0758      2.00000
      4      -1.3856      2.00000
      5       2.2651      2.00000
      6       2.8541      2.00000
      7       3.1646      2.00000
      8       3.7689      2.00000
      9       5.7293      2.00000
     10       6.3871      2.00005
     11       7.9619     -0.00000
     12       8.6452     -0.00000
     13      10.8884     -0.00000
     14      11.4660     -0.00000
     15      11.5172     -0.00000
     16      12.2074     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4225      2.00000
      2      -2.4225      2.00000
      3      -1.7425      2.00000
      4      -1.7425      2.00000
      5       2.4116      2.00000
      6       2.4116      2.00000
      7       3.0109      2.00000
      8       3.0109      2.00000
      9       6.1069      2.00000
     10       6.1069      2.00000
     11       8.3622     -0.00000
     12       8.3622     -0.00000
     13      11.5959     -0.00000
     14      11.5959     -0.00000
     15      12.0742     -0.00000
     16      12.0742     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0056      2.00000
      2      -2.9224      2.00000
      3      -2.3362      2.00000
      4      -2.2513      2.00000
      5       5.5761      2.00000
      6       5.6455      2.00000
      7       6.2026      2.00000
      8       6.3074      2.00000
      9       6.6433      2.01830
     10       6.6701      2.02709
     11       6.7779      2.06990
     12       6.8853      1.95079
     13       7.4521     -0.01197
     14       7.4839     -0.00669
     15       8.0426     -0.00000
     16       8.1144     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9260      2.00000
      2      -2.8459      2.00000
      3      -2.2551      2.00000
      4      -2.1732      2.00000
      5       4.7312      2.00000
      6       4.8035      2.00000
      7       5.2601      2.00000
      8       5.3058      2.00000
      9       5.8324      2.00000
     10       5.8720      2.00000
     11       7.8724     -0.00000
     12       7.9165     -0.00000
     13       8.5340     -0.00000
     14       8.5675     -0.00000
     15       9.0396     -0.00000
     16       9.0947     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7107      2.00000
      2      -2.6417      2.00000
      3      -2.0354      2.00000
      4      -1.9648      2.00000
      5       3.3555      2.00000
      6       3.4185      2.00000
      7       3.9468      2.00000
      8       4.0096      2.00000
      9       5.9028      2.00000
     10       5.9573      2.00000
     11       8.1373     -0.00000
     12       8.1960     -0.00000
     13      10.3647     -0.00000
     14      10.4076     -0.00000
     15      10.9548     -0.00000
     16      11.0007     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4469      2.00000
      2      -2.4033      2.00000
      3      -1.7650      2.00000
      4      -1.7201      2.00000
      5       2.3976      2.00000
      6       2.4381      2.00000
      7       2.9883      2.00000
      8       3.0296      2.00000
      9       6.0859      2.00000
     10       6.1194      2.00000
     11       8.3467     -0.00000
     12       8.3830     -0.00000
     13      11.5940     -0.00000
     14      11.6273     -0.00000
     15      12.0723     -0.00000
     16      12.0945     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3033      2.00000
      2      -2.3033      2.00000
      3      -1.6169      2.00000
      4      -1.6169      2.00000
      5       2.0548      2.00000
      6       2.0548      2.00000
      7       2.6426      2.00000
      8       2.6426      2.00000
      9       6.1841      2.00000
     10       6.1841      2.00000
     11       8.4533     -0.00000
     12       8.4533     -0.00000
     13      11.3210     -0.00000
     14      11.3210     -0.00000
     15      12.8487      0.00000
     16      12.8487      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7167      2.00000
      2      -3.0421      2.00000
      3      -2.0468      2.00000
      4      -1.3815      2.00000
      5       4.9530      2.00000
      6       5.3166      2.00000
      7       5.7383      2.00000
      8       5.8956      2.00000
      9       6.0876      2.00000
     10       6.9448      1.68275
     11       7.1392      0.23598
     12       7.4187     -0.02057
     13       7.9570     -0.00000
     14       7.9870     -0.00000
     15       8.5140     -0.00000
     16       8.8338     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6182      2.00000
      2      -2.9430      2.00000
      3      -2.0142      2.00000
      4      -1.3460      2.00000
      5       3.9835      2.00000
      6       4.5750      2.00000
      7       5.0225      2.00000
      8       5.8490      2.00000
      9       6.4834      2.00068
     10       6.4990      2.00100
     11       7.2834     -0.07082
     12       7.3735     -0.03765
     13       8.0751     -0.00000
     14       8.8876     -0.00000
     15       9.5473     -0.00000
     16      10.1428     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3336      2.00000
      2      -2.6561      2.00000
      3      -1.9713      2.00000
      4      -1.2951      2.00000
      5       2.8332      2.00000
      6       3.4249      2.00000
      7       4.3513      2.00000
      8       4.8638      2.00000
      9       5.4302      2.00000
     10       6.5118      2.00136
     11       7.6168     -0.00031
     12       8.5835     -0.00000
     13       9.3907     -0.00000
     14       9.8625     -0.00000
     15      11.3600     -0.00000
     16      11.9384     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9032      2.00000
      2      -2.2220      2.00000
      3      -2.0734      2.00000
      4      -1.3890      2.00000
      5       2.2673      2.00000
      6       2.8514      2.00000
      7       3.1742      2.00000
      8       3.7554      2.00000
      9       5.7136      2.00000
     10       6.3956      2.00006
     11       7.9821     -0.00000
     12       8.6362     -0.00000
     13      10.8706     -0.00000
     14      11.4867     -0.00000
     15      11.5262     -0.00000
     16      12.2407     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4247      2.00000
      2      -2.4247      2.00000
      3      -1.7394      2.00000
      4      -1.7394      2.00000
      5       2.4185      2.00000
      6       2.4185      2.00000
      7       3.0014      2.00000
      8       3.0014      2.00000
      9       6.1010      2.00000
     10       6.1010      2.00000
     11       8.3707     -0.00000
     12       8.3707     -0.00000
     13      11.6185     -0.00000
     14      11.6185     -0.00000
     15      12.0583     -0.00000
     16      12.0583     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2652      2.00000
      2      -3.5952      2.00000
      3      -1.0499      2.00000
      4      -0.3723      2.00000
      5       4.4468      2.00000
      6       4.6356      2.00000
      7       4.9728      2.00000
      8       5.2068      2.00000
      9       5.5458      2.00000
     10       6.7107      2.04422
     11       7.5014     -0.00473
     12       8.7453     -0.00000
     13       9.0680     -0.00000
     14       9.3145     -0.00000
     15       9.6738     -0.00000
     16       9.6855     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1574      2.00000
      2      -3.4870      2.00000
      3      -1.1198      2.00000
      4      -0.4389      2.00000
      5       3.5644      2.00000
      6       4.1463      2.00000
      7       4.5441      2.00000
      8       6.2812      2.00000
      9       6.6872      2.03383
     10       6.7499      2.06168
     11       7.2611     -0.06789
     12       7.6008     -0.00047
     13       7.8019     -0.00000
     14       9.6234     -0.00000
     15      10.6088     -0.00000
     16      11.1952     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8393      2.00000
      2      -3.1674      2.00000
      3      -1.4053      2.00000
      4      -0.7194      2.00000
      5       2.8592      2.00000
      6       3.4365      2.00000
      7       4.8162      2.00000
      8       5.6311      2.00000
      9       6.2790      2.00000
     10       6.9169      1.83080
     11       7.1673      0.10808
     12       7.7217     -0.00001
     13       8.5880     -0.00000
     14       9.4232     -0.00000
     15      11.6709     -0.00000
     16      12.0406     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3295      2.00000
      2      -2.6548      2.00000
      3      -1.9708      2.00000
      4      -1.2863      2.00000
      5       2.8313      2.00000
      6       3.4090      2.00000
      7       4.3460      2.00000
      8       4.8585      2.00000
      9       5.4344      2.00000
     10       6.5054      2.00117
     11       7.6148     -0.00032
     12       8.5928     -0.00000
     13       9.3784     -0.00000
     14       9.8414     -0.00000
     15      11.3191     -0.00000
     16      11.9282     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6730      2.00000
      2      -2.6730      2.00000
      3      -1.9939      2.00000
      4      -1.9939      2.00000
      5       3.3835      2.00000
      6       3.3835      2.00000
      7       3.9608      2.00000
      8       3.9608      2.00000
      9       5.9303      2.00000
     10       5.9303      2.00000
     11       8.1768     -0.00000
     12       8.1768     -0.00000
     13      10.3446     -0.00000
     14      10.3446     -0.00000
     15      10.9584     -0.00000
     16      10.9584     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5989      2.00000
      2      -3.9326      2.00000
      3      -0.1491      2.00000
      4       0.5524      2.00000
      5       4.1321      2.00000
      6       4.2212      2.00000
      7       4.3366      2.00000
      8       4.7863      2.00000
      9       4.9127      2.00000
     10       6.3952      2.00006
     11       8.1138     -0.00000
     12      10.0945     -0.00000
     13      10.1908     -0.00000
     14      10.2912     -0.00000
     15      10.3939     -0.00000
     16      10.6628     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4871      2.00000
      2      -3.8205      2.00000
      3      -0.4130      2.00000
      4       0.2857      2.00000
      5       3.6377      2.00000
      6       4.2019      2.00000
      7       4.2390      2.00000
      8       5.2534      2.00000
      9       5.8159      2.00000
     10       6.4977      2.00097
     11       7.9495     -0.00000
     12       8.6765     -0.00000
     13       9.2653     -0.00000
     14      10.1841     -0.00000
     15      10.6559     -0.00000
     16      11.0721     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1544      2.00000
      2      -3.4868      2.00000
      3      -1.1168      2.00000
      4      -0.4271      2.00000
      5       3.5578      2.00000
      6       4.1251      2.00000
      7       4.5500      2.00000
      8       6.2687      2.00000
      9       6.6805      2.03110
     10       6.7461      2.06015
     11       7.2562     -0.06594
     12       7.5873     -0.00066
     13       7.7951     -0.00000
     14       9.6357     -0.00000
     15      10.5758     -0.00000
     16      11.1948     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6111      2.00000
      2      -2.9413      2.00000
      3      -2.0116      2.00000
      4      -1.3314      2.00000
      5       3.9758      2.00000
      6       4.5441      2.00000
      7       5.0340      2.00000
      8       5.8374      2.00000
      9       6.4725      2.00051
     10       6.4883      2.00077
     11       7.2557     -0.06570
     12       7.3701     -0.03916
     13       8.0583     -0.00000
     14       8.9022     -0.00000
     15       9.5005     -0.00000
     16      10.1344     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8800      2.00000
      2      -2.8800      2.00000
      3      -2.2064      2.00000
      4      -2.2064      2.00000
      5       4.7566      2.00000
      6       4.7566      2.00000
      7       5.2623      2.00000
      8       5.2623      2.00000
      9       5.8503      2.00000
     10       5.8503      2.00000
     11       7.9011     -0.00000
     12       7.9011     -0.00000
     13       8.5165     -0.00000
     14       8.5165     -0.00000
     15       9.0434     -0.00000
     16       9.0434     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.639 -67.083   0.003   0.000  -0.000   0.005   0.000  -0.000
-67.083 115.947  -0.005  -0.000   0.000  -0.008  -0.000   0.000
  0.003  -0.005   9.162  -0.000  -0.000  14.591  -0.000  -0.000
  0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590  -0.000
 -0.000   0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.591
  0.005  -0.008  14.591  -0.000  -0.000  23.245  -0.000  -0.000
  0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.244  -0.000
 -0.000   0.000  -0.000  -0.000  14.591  -0.000  -0.000  23.245
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.012   0.001   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.007   0.006   0.005  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.012   0.005   2.592  -0.004   0.000  -0.654   0.002  -0.000   0.000   0.001   0.001   0.000  -0.001
  0.001  -0.000  -0.004   2.599   0.000   0.002  -0.653   0.000   0.000   0.010  -0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   2.590   0.000   0.000  -0.652   0.006   0.000   0.000  -0.001   0.000
  0.003  -0.001  -0.654   0.002   0.000   0.195  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.002  -0.653   0.000  -0.001   0.195   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.652   0.000   0.000   0.194  -0.002   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.006   0.000   0.000  -0.002   0.023  -0.000  -0.000  -0.002   0.000
 -0.000  -0.000   0.001   0.010   0.000  -0.000  -0.003   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.005   0.000
 -0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0110
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0347
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.94419    -7.94419    -7.94419
  Ewald    -219.45994  -219.03176  -218.94313    -0.00000    -0.19361    -0.00000
  Hartree     6.86620     6.92365     7.08511    -0.00000    -0.01908    -0.00000
  E(xc)     -80.02320   -80.01945   -80.05034     0.00000    -0.00557     0.00000
  Local     -95.59028   -96.02417   -96.92573     0.00000     0.12402    -0.00000
  n-local   330.12689   330.12190   330.48861    -0.41007     0.04224    -1.81979
  augment   -68.27886   -68.25950   -68.35334     0.00000    -0.02053     0.00000
  Kinetic   134.31952   134.13547   134.51373     0.73226     0.10800    -0.03233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01614    -0.09804    -0.12927     0.00000     0.03546     0.00000
  in kB       0.21546    -1.30862    -1.72541     0.00000     0.47328     0.00000
  external pressure =       -0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.04
      direct lattice vectors                 reciprocal lattice vectors
     4.390142223  0.000000000  0.000000000     0.227783053  0.000000000  0.000000000
     0.000000000  4.380130640 -0.451054764     0.000000000  0.225975224 -0.022611438
     0.000000000  0.618251550  6.178710646     0.000000000  0.016496516  0.160195397

  length of vectors
     4.390142223  4.403293634  6.209565221     0.227783053  0.227103675  0.161042542


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.300E-13 0.730E+00 0.154E+00   -.380E-14 -.117E+01 -.145E+00   0.217E-18 0.450E+00 -.153E-01   -.110E-14 0.419E-05 -.529E-04
   -.158E-13 -.192E+00 0.262E+00   0.353E-14 0.758E-01 -.296E+00   -.434E-18 0.174E+00 0.237E-01   0.947E-15 0.110E-03 -.483E-04
   -.309E-13 0.192E+00 -.262E+00   -.559E-14 -.758E-01 0.296E+00   0.434E-18 -.174E+00 -.237E-01   -.126E-14 -.110E-03 0.483E-04
   -.163E-13 -.730E+00 -.154E+00   0.611E-14 0.117E+01 0.145E+00   -.217E-18 -.450E+00 0.153E-01   0.726E-15 -.419E-05 0.529E-04
 -----------------------------------------------------------------------------------------------
   -.930E-13 0.153E-05 0.152E-04   0.245E-15 -.666E-15 -.555E-16   0.000E+00 0.000E+00 0.173E-17   -.689E-15 -.372E-12 0.546E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29261      3.69020      4.30424         0.000000      0.006551     -0.006635
      1.09754      1.48480      4.52963        -0.000000      0.058017     -0.009629
      3.29261      3.51358      1.19803         0.000000     -0.058017      0.009629
      1.09754      1.30818      1.42341         0.000000     -0.006551      0.006635
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37722807 eV

  energy  without entropy=      -16.38424768  energy(sigma->0) =      -16.37956794
 
 d Force = 0.1272330E-02[ 0.102E-02, 0.153E-02]  d Energy = 0.1333379E-02-0.610E-04
 d Force =-0.3420320E-01[-0.356E-01,-0.328E-01]  d Ewald  =-0.4620154E+00 0.428E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.5437: real time    4.5962


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8887: real time    0.8900
       DOS:  cpu time    0.0013: real time    0.0012
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9033: real time    0.9133

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.1122860E-02  (-0.5425431E-01)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1836828 magnetization 

 Broyden mixing:
  rms(total) = 0.14770E-01    rms(broyden)= 0.14768E-01
  rms(prec ) = 0.27275E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91333823
  Ewald energy   TEWEN  =      -656.50376817
  -Hartree energ DENC   =       -20.89867789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51610825
  PAW double counting   =      1136.33105190     -920.70432086
  entropy T*S    EENTRO =         0.00591220
  eigenvalues    EBANDS =        37.02036060
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37610513 eV

  energy without entropy =      -16.38201734  energy(sigma->0) =      -16.37807587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9697: real time    0.9721
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9833: real time    0.9947

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.1475031E-02  (-0.2104784E-02)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1856335 magnetization 

 Broyden mixing:
  rms(total) = 0.88444E-02    rms(broyden)= 0.88442E-02
  rms(prec ) = 0.15794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0663
  1.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91333823
  Ewald energy   TEWEN  =      -656.50376817
  -Hartree energ DENC   =       -20.95972363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52414840
  PAW double counting   =      1136.06469664     -920.43724425
  entropy T*S    EENTRO =         0.00590968
  eigenvalues    EBANDS =        37.08725263
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37758017 eV

  energy without entropy =      -16.38348985  energy(sigma->0) =      -16.37955006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0111: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9454: real time    0.9658
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0092
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9684: real time    0.9894

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2285926E-03  (-0.4227383E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1841796 magnetization 

 Broyden mixing:
  rms(total) = 0.37444E-02    rms(broyden)= 0.37444E-02
  rms(prec ) = 0.66437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  1.0088  2.1020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91333823
  Ewald energy   TEWEN  =      -656.50376817
  -Hartree energ DENC   =       -21.01476436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53314632
  PAW double counting   =      1132.43074370     -916.80317337
  entropy T*S    EENTRO =         0.00590652
  eigenvalues    EBANDS =        37.15140509
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37735157 eV

  energy without entropy =      -16.38325810  energy(sigma->0) =      -16.37932041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.9389: real time    0.9433
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9528: real time    0.9662

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.4611642E-04  (-0.1046789E-04)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1832354 magnetization 

 Broyden mixing:
  rms(total) = 0.12485E-02    rms(broyden)= 0.12485E-02
  rms(prec ) = 0.14581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6531
  1.0900  2.2708  1.5984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91333823
  Ewald energy   TEWEN  =      -656.50376817
  -Hartree energ DENC   =       -21.05208269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53957341
  PAW double counting   =      1130.60487810     -914.97598853
  entropy T*S    EENTRO =         0.00590319
  eigenvalues    EBANDS =        37.19388073
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37730546 eV

  energy without entropy =      -16.38320865  energy(sigma->0) =      -16.37927319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6682: real time    0.6696
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6729: real time    0.6836

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.4799605E-06  (-0.4736529E-06)
 number of electron      20.0000002 magnetization 
 augmentation part       -3.1832354 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91333823
  Ewald energy   TEWEN  =      -656.50376817
  -Hartree energ DENC   =       -21.05372699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.54021479
  PAW double counting   =      1131.53152644     -915.90138184
  entropy T*S    EENTRO =         0.00590235
  eigenvalues    EBANDS =        37.19491174
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37730594 eV

  energy without entropy =      -16.38320828  energy(sigma->0) =      -16.37927339


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9231       2 -85.9270       3 -85.9270       4 -85.9231
 
 
 
 E-fermi :   6.9892     XC(G=0):  -9.5809     alpha+bet :-11.8830


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2995      2.00000
      2      -2.9346      2.00000
      3      -0.3648      2.00000
      4       1.5127      2.00000
      5       2.4139      2.00000
      6       3.5171      2.00000
      7       3.5414      2.00000
      8       5.3951      2.00000
      9       5.3960      2.00000
     10       5.4517      2.00000
     11       9.2235     -0.00000
     12      10.2184     -0.00000
     13      10.2775     -0.00000
     14      10.2907     -0.00000
     15      11.7875     -0.00000
     16      11.8397     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1870      2.00000
      2      -2.8205      2.00000
      3      -0.7657      2.00000
      4       1.6202      2.00000
      5       1.9000      2.00000
      6       3.6746      2.00000
      7       3.7969      2.00000
      8       5.2284      2.00000
      9       5.5458      2.00000
     10       5.8256      2.00000
     11       9.4826     -0.00000
     12       9.6393     -0.00000
     13       9.7464     -0.00000
     14      10.3293     -0.00000
     15      11.4822     -0.00000
     16      11.6662     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8520      2.00000
      2      -2.4798      2.00000
      3      -1.6559      2.00000
      4       0.8722      2.00000
      5       1.9377      2.00000
      6       4.0847      2.00000
      7       4.4169      2.00000
      8       4.6511      2.00000
      9       5.9773      2.00000
     10       6.6453      2.03541
     11       8.1771     -0.00000
     12       8.4247     -0.00000
     13      10.1628     -0.00000
     14      10.6537     -0.00000
     15      10.7128     -0.00000
     16      11.0038     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3022      2.00000
      2      -2.6467      2.00000
      3      -1.9180      2.00000
      4      -0.1975      2.00000
      5       2.4490      2.00000
      6       3.8916      2.00000
      7       4.7630      2.00000
      8       5.1903      2.00000
      9       6.6810      2.05159
     10       6.8558      1.89555
     11       7.2037     -0.06225
     12       7.5334     -0.00082
     13       8.8304     -0.00000
     14       9.5755     -0.00000
     15      11.1731     -0.00000
     16      11.9328     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5550      2.00000
      2      -3.5550      2.00000
      3      -1.1482      2.00000
      4      -1.1482      2.00000
      5       3.1209      2.00000
      6       3.1209      2.00000
      7       5.6805      2.00000
      8       5.6805      2.00000
      9       6.1330      2.00000
     10       6.1330      2.00000
     11       7.6321     -0.00005
     12       7.6321     -0.00005
     13       8.5169     -0.00000
     14       8.5169     -0.00000
     15      11.8417     -0.00000
     16      11.8417     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1871      2.00000
      2      -2.8206      2.00000
      3      -0.7640      2.00000
      4       1.6202      2.00000
      5       1.9026      2.00000
      6       3.6561      2.00000
      7       3.8118      2.00000
      8       5.2297      2.00000
      9       5.5400      2.00000
     10       5.8274      2.00000
     11       9.5252     -0.00000
     12       9.5487     -0.00000
     13       9.7951     -0.00000
     14      10.3291     -0.00000
     15      11.4997     -0.00000
     16      11.6358     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0759      2.00000
      2      -2.7074      2.00000
      3      -1.0272      2.00000
      4       1.6000      2.00000
      5       1.7253      2.00000
      6       3.0943      2.00000
      7       4.7129      2.00000
      8       5.0100      2.00000
      9       5.0611      2.00000
     10       6.7584      2.06920
     11       8.0771     -0.00000
     12      10.0977     -0.00000
     13      10.1960     -0.00000
     14      10.4358     -0.00000
     15      10.5126     -0.00000
     16      11.0493     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7450      2.00000
      2      -2.3698      2.00000
      3      -1.7268      2.00000
      4       0.8105      2.00000
      5       2.0352      2.00000
      6       3.0126      2.00000
      7       4.5758      2.00000
      8       4.9923      2.00000
      9       5.7412      2.00000
     10       6.5984      2.01851
     11       7.8740     -0.00000
     12       8.7428     -0.00000
     13      10.0110     -0.00000
     14      10.7361     -0.00000
     15      10.7524     -0.00000
     16      11.2988     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2047      2.00000
      2      -2.6153      2.00000
      3      -1.8155      2.00000
      4      -0.1540      2.00000
      5       2.5311      2.00000
      6       3.4262      2.00000
      7       3.8966      2.00000
      8       5.2777      2.00000
      9       5.4746      2.00000
     10       6.7627      2.06794
     11       7.4073     -0.01180
     12       8.9251     -0.00000
     13       8.9614     -0.00000
     14      10.9061     -0.00000
     15      11.1012     -0.00000
     16      11.2429     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4780      2.00000
      2      -3.4780      2.00000
      3      -1.0630      2.00000
      4      -1.0630      2.00000
      5       3.1752      2.00000
      6       3.1752      2.00000
      7       4.2080      2.00000
      8       4.2080      2.00000
      9       6.3062      2.00002
     10       6.3062      2.00002
     11       7.8076     -0.00000
     12       7.8076     -0.00000
     13      10.0208     -0.00000
     14      10.0208     -0.00000
     15      11.4546     -0.00000
     16      11.4546     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8525      2.00000
      2      -2.4804      2.00000
      3      -1.6518      2.00000
      4       0.8772      2.00000
      5       1.9376      2.00000
      6       4.0702      2.00000
      7       4.4240      2.00000
      8       4.6538      2.00000
      9       5.9683      2.00000
     10       6.6455      2.03551
     11       8.1751     -0.00000
     12       8.4165     -0.00000
     13      10.1608     -0.00000
     14      10.6526     -0.00000
     15      10.7018     -0.00000
     16      11.0176     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7454      2.00000
      2      -2.3703      2.00000
      3      -1.7237      2.00000
      4       0.8143      2.00000
      5       2.0350      2.00000
      6       3.0087      2.00000
      7       4.5778      2.00000
      8       4.9886      2.00000
      9       5.7409      2.00000
     10       6.5938      2.01722
     11       7.8748     -0.00000
     12       8.7374     -0.00000
     13      10.0029     -0.00000
     14      10.7289     -0.00000
     15      10.7520     -0.00000
     16      11.3108     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4294      2.00000
      2      -2.0441      2.00000
      3      -2.0118      2.00000
      4       0.5240      2.00000
      5       2.3097      2.00000
      6       2.3195      2.00000
      7       4.2783      2.00000
      8       4.3267      2.00000
      9       5.0656      2.00000
     10       7.2064     -0.06384
     11       7.2360     -0.07089
     12       9.3992     -0.00000
     13      10.0617     -0.00000
     14      11.0212     -0.00000
     15      11.0913     -0.00000
     16      12.2221     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9232      2.00000
      2      -2.5750      2.00000
      3      -1.5178      2.00000
      4      -0.0833      2.00000
      5       2.2801      2.00000
      6       2.7645      2.00000
      7       3.7900      2.00000
      8       3.8765      2.00000
      9       4.2959      2.00000
     10       5.9075      2.00000
     11       8.5721     -0.00000
     12       9.9270     -0.00000
     13      10.7545     -0.00000
     14      10.7598     -0.00000
     15      11.0506     -0.00000
     16      11.5385     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2717      2.00000
      2      -3.2717      2.00000
      3      -0.8314      2.00000
      4      -0.8314      2.00000
      5       2.8273      2.00000
      6       2.8273      2.00000
      7       3.3154      2.00000
      8       3.3154      2.00000
      9       4.9014      2.00000
     10       4.9014      2.00000
     11       9.7504     -0.00000
     12       9.7504     -0.00000
     13      10.3018     -0.00000
     14      10.3018     -0.00000
     15      11.9187     -0.00000
     16      11.9187     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3046      2.00000
      2      -2.6397      2.00000
      3      -1.9209      2.00000
      4      -0.1895      2.00000
      5       2.4479      2.00000
      6       3.8964      2.00000
      7       4.7492      2.00000
      8       5.1950      2.00000
      9       6.6686      2.04586
     10       6.8502      1.91595
     11       7.1980     -0.05823
     12       7.5368     -0.00075
     13       8.8221     -0.00000
     14       9.5667     -0.00000
     15      11.1679     -0.00000
     16      11.8613     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2070      2.00000
      2      -2.6089      2.00000
      3      -1.8182      2.00000
      4      -0.1466      2.00000
      5       2.5301      2.00000
      6       3.4196      2.00000
      7       3.9008      2.00000
      8       5.2797      2.00000
      9       5.4680      2.00000
     10       6.7521      2.07041
     11       7.4110     -0.01105
     12       8.9172     -0.00000
     13       8.9510     -0.00000
     14      10.8936     -0.00000
     15      11.0939     -0.00000
     16      11.2379     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9249      2.00000
      2      -2.5707      2.00000
      3      -1.5199      2.00000
      4      -0.0782      2.00000
      5       2.2760      2.00000
      6       2.7636      2.00000
      7       3.7908      2.00000
      8       3.8792      2.00000
      9       4.2912      2.00000
     10       5.9086      2.00000
     11       8.5665     -0.00000
     12       9.9228     -0.00000
     13      10.7460     -0.00000
     14      10.7560     -0.00000
     15      11.0469     -0.00000
     16      11.5410     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4990      2.00000
      2      -2.6764      2.00000
      3      -1.0633      2.00000
      4      -0.1679      2.00000
      5       1.7161      2.00000
      6       2.6140      2.00000
      7       3.1051      2.00000
      8       3.7063      2.00000
      9       3.7533      2.00000
     10       4.6933      2.00000
     11       9.4315     -0.00000
     12      10.0932     -0.00000
     13      10.2224     -0.00000
     14      11.8191     -0.00000
     15      11.8582     -0.00000
     16      12.3807     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0256      2.00000
      2      -3.0256      2.00000
      3      -0.5466      2.00000
      4      -0.5466      2.00000
      5       1.8645      2.00000
      6       1.8645      2.00000
      7       3.4709      2.00000
      8       3.4709      2.00000
      9       3.8916      2.00000
     10       3.8916      2.00000
     11       9.5058     -0.00000
     12       9.5058     -0.00000
     13      11.4696     -0.00000
     14      11.4696     -0.00000
     15      12.1624     -0.00000
     16      12.1624     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6397      2.00000
      2      -3.4655      2.00000
      3      -1.2406      2.00000
      4      -1.0504      2.00000
      5       3.0589      2.00000
      6       3.1868      2.00000
      7       5.5782      2.00000
      8       5.7972      2.00000
      9       6.0813      2.00000
     10       6.1490      2.00000
     11       7.5139     -0.00131
     12       7.7546     -0.00000
     13       8.4768     -0.00000
     14       8.5248     -0.00000
     15      11.7449     -0.00000
     16      11.8924     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5596      2.00000
      2      -3.3919      2.00000
      3      -1.1524      2.00000
      4      -0.9684      2.00000
      5       3.1163      2.00000
      6       3.2376      2.00000
      7       4.1282      2.00000
      8       4.2813      2.00000
      9       6.2178      2.00000
     10       6.3896      2.00019
     11       7.7384     -0.00000
     12       7.8586     -0.00000
     13       9.9608     -0.00000
     14      10.0631     -0.00000
     15      11.3741     -0.00000
     16      11.4945     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3420      2.00000
      2      -3.1981      2.00000
      3      -0.9098      2.00000
      4      -0.7489      2.00000
      5       2.7589      2.00000
      6       2.8911      2.00000
      7       3.2666      2.00000
      8       3.3665      2.00000
      9       4.8248      2.00000
     10       4.9732      2.00000
     11       9.6954     -0.00000
     12       9.7900     -0.00000
     13      10.2498     -0.00000
     14      10.3462     -0.00000
     15      11.8736     -0.00000
     16      11.9495     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0701      2.00000
      2      -2.9796      2.00000
      3      -0.5979      2.00000
      4      -0.4933      2.00000
      5       1.8214      2.00000
      6       1.9059      2.00000
      7       3.4419      2.00000
      8       3.5008      2.00000
      9       3.8416      2.00000
     10       3.9394      2.00000
     11       9.4766     -0.00000
     12       9.5333     -0.00000
     13      11.4417     -0.00000
     14      11.4891     -0.00000
     15      12.1304     -0.00000
     16      12.1957     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9066      2.00000
      2      -2.9066      2.00000
      3      -0.4043      2.00000
      4      -0.4043      2.00000
      5       1.5058      2.00000
      6       1.5058      2.00000
      7       3.5012      2.00000
      8       3.5012      2.00000
      9       3.5443      2.00000
     10       3.5443      2.00000
     11       9.2196     -0.00000
     12       9.2196     -0.00000
     13      12.2161     -0.00000
     14      12.2161     -0.00000
     15      12.2604     -0.00000
     16      12.2604     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1570      2.00000
      2      -3.3354      2.00000
      3      -0.2164      2.00000
      4       1.8467      2.00000
      5       2.2453      2.00000
      6       3.6497      2.00000
      7       3.6638      2.00000
      8       5.1397      2.00000
      9       5.1442      2.00000
     10       6.3693      2.00011
     11       8.6428     -0.00000
     12       9.3565     -0.00000
     13      10.4164     -0.00000
     14      10.4289     -0.00000
     15      11.2421     -0.00000
     16      11.9582     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0445      2.00000
      2      -3.2219      2.00000
      3      -0.6186      2.00000
      4       1.3825      2.00000
      5       2.3533      2.00000
      6       3.8014      2.00000
      7       3.9311      2.00000
      8       5.2880      2.00000
      9       5.4330      2.00000
     10       6.2111      2.00000
     11       8.7441     -0.00000
     12       9.6186     -0.00000
     13       9.7945     -0.00000
     14       9.8782     -0.00000
     15      11.2004     -0.00000
     16      11.4378     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7093      2.00000
      2      -2.8832      2.00000
      3      -1.5108      2.00000
      4       0.4106      2.00000
      5       2.6725      2.00000
      6       4.2136      2.00000
      7       4.5531      2.00000
      8       5.3608      2.00000
      9       5.7167      2.00000
     10       6.4153      2.00038
     11       8.3128     -0.00000
     12       8.5233     -0.00000
     13       9.1313     -0.00000
     14       9.8814     -0.00000
     15      10.3459     -0.00000
     16      11.1093     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1594      2.00000
      2      -2.5029      2.00000
      3      -2.3257      2.00000
      4      -0.6290      2.00000
      5       3.1869      2.00000
      6       4.6275      2.00000
      7       4.9055      2.00000
      8       5.3269      2.00000
      9       6.4147      2.00037
     10       6.9907      0.98680
     11       7.1875     -0.04853
     12       7.3354     -0.03441
     13       8.5470     -0.00000
     14       9.1859     -0.00000
     15       9.6328     -0.00000
     16      11.1223     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4118      2.00000
      2      -3.4118      2.00000
      3      -1.5640      2.00000
      4      -1.5640      2.00000
      5       3.8630      2.00000
      6       3.8630      2.00000
      7       5.8155      2.00000
      8       5.8155      2.00000
      9       6.2684      2.00000
     10       6.2684      2.00000
     11       7.3577     -0.02567
     12       7.3577     -0.02567
     13       8.1329     -0.00000
     14       8.1329     -0.00000
     15      10.3237     -0.00000
     16      10.3237     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0440      2.00000
      2      -3.2235      2.00000
      3      -0.6189      2.00000
      4       1.3902      2.00000
      5       2.3561      2.00000
      6       3.7895      2.00000
      7       3.9413      2.00000
      8       5.2813      2.00000
      9       5.4256      2.00000
     10       6.2119      2.00000
     11       8.7394     -0.00000
     12       9.6590     -0.00000
     13       9.6938     -0.00000
     14       9.9342     -0.00000
     15      11.2292     -0.00000
     16      11.3822     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9327      2.00000
      2      -3.1109      2.00000
      3      -0.8821      2.00000
      4       1.1024      2.00000
      5       2.4618      2.00000
      6       3.2231      2.00000
      7       4.7444      2.00000
      8       4.8480      2.00000
      9       5.7898      2.00000
     10       6.5878      2.01564
     11       8.1968     -0.00000
     12       8.8736     -0.00000
     13       9.8878     -0.00000
     14      10.2300     -0.00000
     15      10.6518     -0.00000
     16      11.4657     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6017      2.00000
      2      -2.7756      2.00000
      3      -1.5820      2.00000
      4       0.3466      2.00000
      5       2.7734      2.00000
      6       3.1420      2.00000
      7       4.6970      2.00000
      8       5.3714      2.00000
      9       5.8804      2.00000
     10       6.7288      2.06927
     11       7.5884     -0.00019
     12       8.4260     -0.00000
     13       9.1778     -0.00000
     14      10.1658     -0.00000
     15      11.2346     -0.00000
     16      11.4221     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0612      2.00000
      2      -2.4711      2.00000
      3      -2.2262      2.00000
      4      -0.5902      2.00000
      5       3.2723      2.00000
      6       3.5564      2.00000
      7       4.6269      2.00000
      8       5.2221      2.00000
      9       5.4098      2.00000
     10       6.9000      1.67760
     11       7.0994      0.20617
     12       8.6212     -0.00000
     13       9.0412     -0.00000
     14       9.7289     -0.00000
     15      10.7447     -0.00000
     16      11.1032     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3343      2.00000
      2      -3.3343      2.00000
      3      -1.4827      2.00000
      4      -1.4827      2.00000
      5       3.9176      2.00000
      6       3.9176      2.00000
      7       4.3423      2.00000
      8       4.3423      2.00000
      9       6.0127      2.00000
     10       6.0127      2.00000
     11       7.9426     -0.00000
     12       7.9426     -0.00000
     13       9.6565     -0.00000
     14       9.6565     -0.00000
     15      10.3799     -0.00000
     16      10.3799     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7086      2.00000
      2      -2.8867      2.00000
      3      -1.5093      2.00000
      4       0.4222      2.00000
      5       2.6780      2.00000
      6       4.2047      2.00000
      7       4.5559      2.00000
      8       5.3520      2.00000
      9       5.7048      2.00000
     10       6.4143      2.00037
     11       8.3074     -0.00000
     12       8.5138     -0.00000
     13       9.1178     -0.00000
     14       9.8839     -0.00000
     15      10.3470     -0.00000
     16      11.1324     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6015      2.00000
      2      -2.7776      2.00000
      3      -1.5807      2.00000
      4       0.3549      2.00000
      5       2.7761      2.00000
      6       3.1412      2.00000
      7       4.6835      2.00000
      8       5.3686      2.00000
      9       5.8802      2.00000
     10       6.7248      2.06837
     11       7.5914     -0.00018
     12       8.4196     -0.00000
     13       9.1726     -0.00000
     14      10.1493     -0.00000
     15      11.2487     -0.00000
     16      11.4248     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2854      2.00000
      2      -2.4549      2.00000
      3      -1.8678      2.00000
      4       0.0629      2.00000
      5       2.4403      2.00000
      6       3.0625      2.00000
      7       4.0002      2.00000
      8       5.1138      2.00000
      9       5.1987      2.00000
     10       6.8945      1.71018
     11       7.3686     -0.02197
     12       9.0916     -0.00000
     13       9.4676     -0.00000
     14      10.5959     -0.00000
     15      11.2319     -0.00000
     16      11.6845     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7790      2.00000
      2      -2.4304      2.00000
      3      -1.9354      2.00000
      4      -0.5303      2.00000
      5       2.4110      2.00000
      6       3.5077      2.00000
      7       3.9253      2.00000
      8       3.9933      2.00000
      9       4.6749      2.00000
     10       5.6070      2.00000
     11       8.6993     -0.00000
     12       9.9135     -0.00000
     13      10.3580     -0.00000
     14      10.5363     -0.00000
     15      10.9161     -0.00000
     16      11.2021     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1273      2.00000
      2      -3.1273      2.00000
      3      -1.2609      2.00000
      4      -1.2609      2.00000
      5       2.9587      2.00000
      6       2.9587      2.00000
      7       4.0482      2.00000
      8       4.0482      2.00000
      9       4.6377      2.00000
     10       4.6377      2.00000
     11       9.8454     -0.00000
     12       9.8454     -0.00000
     13      10.5263     -0.00000
     14      10.5263     -0.00000
     15      10.9175     -0.00000
     16      10.9175     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1600      2.00000
      2      -2.4985      2.00000
      3      -2.3326      2.00000
      4      -0.6148      2.00000
      5       3.1939      2.00000
      6       4.6252      2.00000
      7       4.8849      2.00000
      8       5.3383      2.00000
      9       6.3985      2.00024
     10       6.9822      1.05907
     11       7.1846     -0.04519
     12       7.3259     -0.03851
     13       8.5475     -0.00000
     14       9.1783     -0.00000
     15       9.6206     -0.00000
     16      11.1481     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0623      2.00000
      2      -2.4673      2.00000
      3      -2.2316      2.00000
      4      -0.5767      2.00000
      5       3.2767      2.00000
      6       3.5546      2.00000
      7       4.6161      2.00000
      8       5.2093      2.00000
      9       5.4132      2.00000
     10       6.8879      1.74686
     11       7.1000      0.20331
     12       8.6136     -0.00000
     13       9.0276     -0.00000
     14       9.7128     -0.00000
     15      10.7585     -0.00000
     16      11.1291     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7801      2.00000
      2      -2.4279      2.00000
      3      -1.9388      2.00000
      4      -0.5209      2.00000
      5       2.4097      2.00000
      6       3.5095      2.00000
      7       3.9266      2.00000
      8       3.9790      2.00000
      9       4.6742      2.00000
     10       5.6068      2.00000
     11       8.6924     -0.00000
     12       9.9074     -0.00000
     13      10.3426     -0.00000
     14      10.5625     -0.00000
     15      10.9003     -0.00000
     16      11.2147     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3540      2.00000
      2      -2.5322      2.00000
      3      -1.4925      2.00000
      4      -0.6194      2.00000
      5       1.8478      2.00000
      6       2.7462      2.00000
      7       3.4217      2.00000
      8       3.8403      2.00000
      9       4.4260      2.00000
     10       4.5399      2.00000
     11       9.9813     -0.00000
     12      10.2410     -0.00000
     13      10.3014     -0.00000
     14      10.7340     -0.00000
     15      11.1149     -0.00000
     16      12.0004     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8806      2.00000
      2      -2.8806      2.00000
      3      -0.9901      2.00000
      4      -0.9901      2.00000
      5       1.9964      2.00000
      6       1.9964      2.00000
      7       3.5858      2.00000
      8       3.5858      2.00000
      9       4.2684      2.00000
     10       4.2684      2.00000
     11      10.0489     -0.00000
     12      10.0489     -0.00000
     13      10.7013     -0.00000
     14      10.7013     -0.00000
     15      11.6489     -0.00000
     16      11.6489     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4967      2.00000
      2      -3.3221      2.00000
      3      -1.6539      2.00000
      4      -1.4690      2.00000
      5       3.7978      2.00000
      6       3.9325      2.00000
      7       5.7123      2.00000
      8       5.9322      2.00000
      9       6.2179      2.00000
     10       6.2850      2.00001
     11       7.2428     -0.07037
     12       7.4783     -0.00294
     13       8.0860     -0.00000
     14       8.1428     -0.00000
     15      10.2513     -0.00000
     16      10.4016     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4164      2.00000
      2      -3.2484      2.00000
      3      -1.5686      2.00000
      4      -1.3900      2.00000
      5       3.8528      2.00000
      6       3.9810      2.00000
      7       4.2671      2.00000
      8       4.4204      2.00000
      9       5.9183      2.00000
     10       6.0852      2.00000
     11       7.8688     -0.00000
     12       7.9883     -0.00000
     13       9.6002     -0.00000
     14       9.7117     -0.00000
     15      10.3169     -0.00000
     16      10.4597     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1984      2.00000
      2      -3.0541      2.00000
      3      -1.3349      2.00000
      4      -1.1798      2.00000
      5       2.8931      2.00000
      6       3.0255      2.00000
      7       3.9952      2.00000
      8       4.0919      2.00000
      9       4.5655      2.00000
     10       4.6992      2.00000
     11       9.7925     -0.00000
     12       9.8757     -0.00000
     13      10.4707     -0.00000
     14      10.5790     -0.00000
     15      10.8836     -0.00000
     16      10.9908     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9259      2.00000
      2      -2.8350      2.00000
      3      -1.0375      2.00000
      4      -0.9380      2.00000
      5       1.9549      2.00000
      6       2.0396      2.00000
      7       3.5364      2.00000
      8       3.6211      2.00000
      9       4.2426      2.00000
     10       4.2957      2.00000
     11      10.0251     -0.00000
     12      10.0858     -0.00000
     13      10.6752     -0.00000
     14      10.7370     -0.00000
     15      11.6212     -0.00000
     16      11.6593     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7618      2.00000
      2      -2.7618      2.00000
      3      -0.8549      2.00000
      4      -0.8549      2.00000
      5       1.6383      2.00000
      6       1.6383      2.00000
      7       3.2142      2.00000
      8       3.2142      2.00000
      9       4.3320      2.00000
     10       4.3320      2.00000
     11       9.7783     -0.00000
     12       9.7783     -0.00000
     13      10.7900     -0.00000
     14      10.7900     -0.00000
     15      12.4028     -0.00000
     16      12.4028     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1635      2.00000
      2      -2.4932      2.00000
      3      -2.3241      2.00000
      4      -0.6279      2.00000
      5       3.1775      2.00000
      6       4.6512      2.00000
      7       4.8811      2.00000
      8       5.3317      2.00000
      9       6.4058      2.00029
     10       6.9885      1.00546
     11       7.1953     -0.05603
     12       7.3323     -0.03573
     13       8.5352     -0.00000
     14       9.1596     -0.00000
     15       9.6541     -0.00000
     16      11.1025     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0658      2.00000
      2      -2.4624      2.00000
      3      -2.2233      2.00000
      4      -0.5889      2.00000
      5       3.2605      2.00000
      6       3.5521      2.00000
      7       4.6402      2.00000
      8       5.2127      2.00000
      9       5.4198      2.00000
     10       6.8823      1.77645
     11       7.0862      0.27620
     12       8.6261     -0.00000
     13       9.0329     -0.00000
     14       9.7446     -0.00000
     15      10.7438     -0.00000
     16      11.0864     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7833      2.00000
      2      -2.4243      2.00000
      3      -1.9311      2.00000
      4      -0.5301      2.00000
      5       2.4085      2.00000
      6       3.4933      2.00000
      7       3.9339      2.00000
      8       3.9860      2.00000
      9       4.6856      2.00000
     10       5.5947      2.00000
     11       8.6861     -0.00000
     12       9.9337     -0.00000
     13      10.3539     -0.00000
     14      10.5594     -0.00000
     15      10.9072     -0.00000
     16      11.1877     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3565      2.00000
      2      -2.5310      2.00000
      3      -1.4862      2.00000
      4      -0.6226      2.00000
      5       1.8490      2.00000
      6       2.7508      2.00000
      7       3.4194      2.00000
      8       3.8257      2.00000
      9       4.4196      2.00000
     10       4.5458      2.00000
     11       9.9862     -0.00000
     12      10.2654     -0.00000
     13      10.2964     -0.00000
     14      10.7502     -0.00000
     15      11.1019     -0.00000
     16      11.9985     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8817      2.00000
      2      -2.8817      2.00000
      3      -0.9871      2.00000
      4      -0.9871      2.00000
      5       1.9998      2.00000
      6       1.9998      2.00000
      7       3.5744      2.00000
      8       3.5744      2.00000
      9       4.2683      2.00000
     10       4.2683      2.00000
     11      10.0651     -0.00000
     12      10.0651     -0.00000
     13      10.7089     -0.00000
     14      10.7089     -0.00000
     15      11.6391     -0.00000
     16      11.6391     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7111      2.00000
      2      -2.8809      2.00000
      3      -1.5040      2.00000
      4       0.4083      2.00000
      5       2.6667      2.00000
      6       4.2021      2.00000
      7       4.5543      2.00000
      8       5.3769      2.00000
      9       5.7096      2.00000
     10       6.4178      2.00041
     11       8.3146     -0.00000
     12       8.5184     -0.00000
     13       9.1422     -0.00000
     14       9.8696     -0.00000
     15      10.3287     -0.00000
     16      11.1218     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6039      2.00000
      2      -2.7719      2.00000
      3      -1.5762      2.00000
      4       0.3430      2.00000
      5       2.7650      2.00000
      6       3.1406      2.00000
      7       4.6896      2.00000
      8       5.3859      2.00000
      9       5.8732      2.00000
     10       6.7323      2.06990
     11       7.6017     -0.00013
     12       8.4025     -0.00000
     13       9.1931     -0.00000
     14      10.1565     -0.00000
     15      11.2432     -0.00000
     16      11.4137     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2877      2.00000
      2      -2.4494      2.00000
      3      -1.8655      2.00000
      4       0.0568      2.00000
      5       2.4423      2.00000
      6       3.0519      2.00000
      7       3.9961      2.00000
      8       5.1251      2.00000
      9       5.2064      2.00000
     10       6.8781      1.79805
     11       7.3609     -0.02456
     12       9.1079     -0.00000
     13       9.4877     -0.00000
     14      10.6046     -0.00000
     15      11.2300     -0.00000
     16      11.6651     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7810      2.00000
      2      -2.4304      2.00000
      3      -1.9306      2.00000
      4      -0.5303      2.00000
      5       2.4155      2.00000
      6       3.4970      2.00000
      7       3.9340      2.00000
      8       3.9797      2.00000
      9       4.6805      2.00000
     10       5.5924      2.00000
     11       8.6903     -0.00000
     12       9.9321     -0.00000
     13      10.3747     -0.00000
     14      10.5622     -0.00000
     15      10.9055     -0.00000
     16      11.1971     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1286      2.00000
      2      -3.1286      2.00000
      3      -1.2576      2.00000
      4      -1.2576      2.00000
      5       2.9645      2.00000
      6       2.9645      2.00000
      7       4.0385      2.00000
      8       4.0385      2.00000
      9       4.6298      2.00000
     10       4.6298      2.00000
     11       9.8391     -0.00000
     12       9.8391     -0.00000
     13      10.5382     -0.00000
     14      10.5382     -0.00000
     15      10.9371     -0.00000
     16      10.9371     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0452      2.00000
      2      -3.2206      2.00000
      3      -0.6150      2.00000
      4       1.3790      2.00000
      5       2.3505      2.00000
      6       3.7882      2.00000
      7       3.9394      2.00000
      8       5.2836      2.00000
      9       5.4438      2.00000
     10       6.2134      2.00000
     11       8.7483     -0.00000
     12       9.6656     -0.00000
     13       9.6972     -0.00000
     14       9.9345     -0.00000
     15      11.2158     -0.00000
     16      11.3697     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9339      2.00000
      2      -3.1080      2.00000
      3      -0.8793      2.00000
      4       1.0949      2.00000
      5       2.4562      2.00000
      6       3.2251      2.00000
      7       4.7401      2.00000
      8       4.8438      2.00000
      9       5.8063      2.00000
     10       6.5926      2.01689
     11       8.2038     -0.00000
     12       8.8858     -0.00000
     13       9.8694     -0.00000
     14      10.2255     -0.00000
     15      10.6505     -0.00000
     16      11.4700     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6029      2.00000
      2      -2.7729      2.00000
      3      -1.5811      2.00000
      4       0.3444      2.00000
      5       2.7680      2.00000
      6       3.1471      2.00000
      7       4.6819      2.00000
      8       5.3833      2.00000
      9       5.8710      2.00000
     10       6.7374      2.07058
     11       7.6034     -0.00012
     12       8.4065     -0.00000
     13       9.1898     -0.00000
     14      10.1558     -0.00000
     15      11.2543     -0.00000
     16      11.4214     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0623      2.00000
      2      -2.4714      2.00000
      3      -2.2237      2.00000
      4      -0.5895      2.00000
      5       3.2673      2.00000
      6       3.5630      2.00000
      7       4.6213      2.00000
      8       5.2136      2.00000
      9       5.4187      2.00000
     10       6.8902      1.73449
     11       7.0808      0.30739
     12       8.6416     -0.00000
     13       9.0334     -0.00000
     14       9.7356     -0.00000
     15      10.7678     -0.00000
     16      11.1121     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3351      2.00000
      2      -3.3351      2.00000
      3      -1.4808      2.00000
      4      -1.4808      2.00000
      5       3.9122      2.00000
      6       3.9122      2.00000
      7       4.3521      2.00000
      8       4.3521      2.00000
      9       5.9963      2.00000
     10       5.9963      2.00000
     11       7.9324     -0.00000
     12       7.9324     -0.00000
     13       9.6798     -0.00000
     14       9.6798     -0.00000
     15      10.3864     -0.00000
     16      10.3864     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7387      2.00000
      2      -4.0838      2.00000
      3       0.2259      2.00000
      4       0.9461      2.00000
      5       3.9746      2.00000
      6       4.0278      2.00000
      7       4.0366      2.00000
      8       4.5812      2.00000
      9       4.5882      2.00000
     10       6.2093      2.00000
     11       8.2840     -0.00000
     12       9.7561     -0.00000
     13      10.4098     -0.00000
     14      10.5821     -0.00000
     15      10.8113     -0.00000
     16      10.8245     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6261      2.00000
      2      -3.9709      2.00000
      3      -0.1821      2.00000
      4       0.5220      2.00000
      5       4.0830      2.00000
      6       4.1759      2.00000
      7       4.3150      2.00000
      8       4.7301      2.00000
      9       4.8821      2.00000
     10       6.3167      2.00002
     11       8.0392     -0.00000
     12      10.0043     -0.00000
     13      10.1944     -0.00000
     14      10.2283     -0.00000
     15      10.3668     -0.00000
     16      10.5969     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2905      2.00000
      2      -3.6343      2.00000
      3      -1.0822      2.00000
      4      -0.3995      2.00000
      5       4.4028      2.00000
      6       4.5912      2.00000
      7       4.9398      2.00000
      8       5.1552      2.00000
      9       5.5050      2.00000
     10       6.6298      2.02910
     11       7.4204     -0.00935
     12       8.7018     -0.00000
     13       9.0113     -0.00000
     14       9.2821     -0.00000
     15       9.6141     -0.00000
     16       9.6419     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7397      2.00000
      2      -3.0813      2.00000
      3      -2.0790      2.00000
      4      -1.4094      2.00000
      5       4.9151      2.00000
      6       5.2704      2.00000
      7       5.7013      2.00000
      8       5.8524      2.00000
      9       6.0314      2.00000
     10       6.8606      1.87665
     11       7.0655      0.40342
     12       7.3786     -0.01891
     13       7.8916     -0.00000
     14       7.9591     -0.00000
     15       8.4605     -0.00000
     16       8.7735     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9907      2.00000
      2      -2.9907      2.00000
      3      -2.3284      2.00000
      4      -2.3284      2.00000
      5       5.5628      2.00000
      6       5.5628      2.00000
      7       6.2049      2.00000
      8       6.2049      2.00000
      9       6.6057      2.02068
     10       6.6057      2.02068
     11       6.7883      2.05111
     12       6.7883      2.05111
     13       7.4393     -0.00655
     14       7.4393     -0.00655
     15       7.9832     -0.00000
     16       7.9832     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6250      2.00000
      2      -3.9725      2.00000
      3      -0.1842      2.00000
      4       0.5292      2.00000
      5       4.0874      2.00000
      6       4.1688      2.00000
      7       4.3231      2.00000
      8       4.7206      2.00000
      9       4.8817      2.00000
     10       6.3116      2.00002
     11       8.0314     -0.00000
     12      10.0477     -0.00000
     13      10.0872     -0.00000
     14      10.2778     -0.00000
     15      10.3864     -0.00000
     16      10.6391     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5135      2.00000
      2      -3.8607      2.00000
      3      -0.4490      2.00000
      4       0.2558      2.00000
      5       3.6020      2.00000
      6       4.1656      2.00000
      7       4.1973      2.00000
      8       5.2297      2.00000
      9       5.7625      2.00000
     10       6.4148      2.00038
     11       7.8700     -0.00000
     12       8.6225     -0.00000
     13       9.2432     -0.00000
     14      10.1294     -0.00000
     15      10.6191     -0.00000
     16      11.0475     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1822      2.00000
      2      -3.5280      2.00000
      3      -1.1531      2.00000
      4      -0.4668      2.00000
      5       3.5242      2.00000
      6       4.1083      2.00000
      7       4.5047      2.00000
      8       6.2520      2.00000
      9       6.6256      2.02750
     10       6.6757      2.04916
     11       7.2026     -0.06153
     12       7.5116     -0.00138
     13       7.7837     -0.00000
     14       9.5653     -0.00000
     15      10.5661     -0.00000
     16      11.1400     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6408      2.00000
      2      -2.9839      2.00000
      3      -2.0463      2.00000
      4      -1.3752      2.00000
      5       3.9423      2.00000
      6       4.5349      2.00000
      7       4.9913      2.00000
      8       5.7881      2.00000
      9       6.4139      2.00037
     10       6.4765      2.00174
     11       7.2551     -0.06798
     12       7.2796     -0.05943
     13       8.0076     -0.00000
     14       8.8228     -0.00000
     15       9.5026     -0.00000
     16      10.0821     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9122      2.00000
      2      -2.9122      2.00000
      3      -2.2502      2.00000
      4      -2.2502      2.00000
      5       4.7237      2.00000
      6       4.7237      2.00000
      7       5.2468      2.00000
      8       5.2468      2.00000
      9       5.7986      2.00000
     10       5.7986      2.00000
     11       7.8341     -0.00000
     12       7.8341     -0.00000
     13       8.5017     -0.00000
     14       8.5017     -0.00000
     15       8.9928     -0.00000
     16       8.9928     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2887      2.00000
      2      -3.6380      2.00000
      3      -1.0831      2.00000
      4      -0.3880      2.00000
      5       4.4113      2.00000
      6       4.5860      2.00000
      7       4.9475      2.00000
      8       5.1385      2.00000
      9       5.4981      2.00000
     10       6.6196      2.02533
     11       7.4100     -0.01125
     12       8.6937     -0.00000
     13       8.9956     -0.00000
     14       9.2867     -0.00000
     15       9.6400     -0.00000
     16       9.6438     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1814      2.00000
      2      -3.5300      2.00000
      3      -1.1536      2.00000
      4      -0.4587      2.00000
      5       3.5264      2.00000
      6       4.0970      2.00000
      7       4.5087      2.00000
      8       6.2473      2.00000
      9       6.6258      2.02761
     10       6.6700      2.04651
     11       7.1992     -0.05919
     12       7.5104     -0.00142
     13       7.7751     -0.00000
     14       9.5837     -0.00000
     15      10.5435     -0.00000
     16      11.1499     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8646      2.00000
      2      -3.2112      2.00000
      3      -1.4397      2.00000
      4      -0.7500      2.00000
      5       2.8243      2.00000
      6       3.4035      2.00000
      7       4.7829      2.00000
      8       5.5784      2.00000
      9       6.2599      2.00000
     10       6.8484      1.92234
     11       7.0672      0.39182
     12       7.7016     -0.00001
     13       8.5213     -0.00000
     14       9.3679     -0.00000
     15      11.6309     -0.00000
     16      11.9687     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3570      2.00000
      2      -2.6993      2.00000
      3      -2.0038      2.00000
      4      -1.3267      2.00000
      5       2.7971      2.00000
      6       3.3888      2.00000
      7       4.3095      2.00000
      8       4.8381      2.00000
      9       5.3892      2.00000
     10       6.4440      2.00080
     11       7.5196     -0.00114
     12       8.5364     -0.00000
     13       9.3538     -0.00000
     14       9.7846     -0.00000
     15      11.3149     -0.00000
     16      11.8748     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7033      2.00000
      2      -2.7033      2.00000
      3      -2.0381      2.00000
      4      -2.0381      2.00000
      5       3.3478      2.00000
      6       3.3478      2.00000
      7       3.9455      2.00000
      8       3.9455      2.00000
      9       5.8771      2.00000
     10       5.8771      2.00000
     11       8.0888     -0.00000
     12       8.0888     -0.00000
     13      10.3463     -0.00000
     14      10.3463     -0.00000
     15      10.9060     -0.00000
     16      10.9060     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7387      2.00000
      2      -3.0885      2.00000
      3      -2.0769      2.00000
      4      -1.3953      2.00000
      5       4.9262      2.00000
      6       5.2691      2.00000
      7       5.7074      2.00000
      8       5.8238      2.00000
      9       6.0262      2.00000
     10       6.8535      1.90407
     11       7.0526      0.49192
     12       7.3670     -0.02249
     13       7.8768     -0.00000
     14       7.9549     -0.00000
     15       8.4653     -0.00000
     16       8.8033     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6408      2.00000
      2      -2.9894      2.00000
      3      -2.0448      2.00000
      4      -1.3618      2.00000
      5       3.9454      2.00000
      6       4.5158      2.00000
      7       4.9981      2.00000
      8       5.7922      2.00000
      9       6.4059      2.00030
     10       6.4716      2.00155
     11       7.2438     -0.07024
     12       7.2673     -0.06422
     13       7.9991     -0.00000
     14       8.8512     -0.00000
     15       9.4785     -0.00000
     16      10.0976     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3576      2.00000
      2      -2.7028      2.00000
      3      -2.0029      2.00000
      4      -1.3175      2.00000
      5       2.7988      2.00000
      6       3.3767      2.00000
      7       4.3114      2.00000
      8       4.8381      2.00000
      9       5.3918      2.00000
     10       6.4365      2.00066
     11       7.5134     -0.00133
     12       8.5448     -0.00000
     13       9.3521     -0.00000
     14       9.7851     -0.00000
     15      11.2939     -0.00000
     16      11.8862     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9297      2.00000
      2      -2.2680      2.00000
      3      -2.1050      2.00000
      4      -1.4222      2.00000
      5       2.2345      2.00000
      6       2.8168      2.00000
      7       3.1365      2.00000
      8       3.7332      2.00000
      9       5.6701      2.00000
     10       6.3301      2.00003
     11       7.8845     -0.00000
     12       8.5731     -0.00000
     13      10.8491     -0.00000
     14      11.4211     -0.00000
     15      11.4550     -0.00000
     16      12.1511     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4541      2.00000
      2      -2.4541      2.00000
      3      -1.7818      2.00000
      4      -1.7818      2.00000
      5       2.3843      2.00000
      6       2.3843      2.00000
      7       2.9765      2.00000
      8       2.9765      2.00000
      9       6.0478      2.00000
     10       6.0478      2.00000
     11       8.2860     -0.00000
     12       8.2860     -0.00000
     13      11.5392     -0.00000
     14      11.5392     -0.00000
     15      12.0438     -0.00000
     16      12.0438     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0762      2.00000
      2      -2.9002      2.00000
      3      -2.4153      2.00000
      4      -2.2363      2.00000
      5       5.5000      2.00000
      6       5.6359      2.00000
      7       6.0961      2.00000
      8       6.3185      2.00002
      9       6.5772      2.01311
     10       6.6308      2.02950
     11       6.6625      2.04306
     12       6.8901      1.73494
     13       7.3861     -0.01680
     14       7.4457     -0.00578
     15       7.9256     -0.00000
     16       8.0604     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9954      2.00000
      2      -2.8260      2.00000
      3      -2.3331      2.00000
      4      -2.1606      2.00000
      5       4.6513      2.00000
      6       4.8046      2.00000
      7       5.1847      2.00000
      8       5.2772      2.00000
      9       5.7671      2.00000
     10       5.8345      2.00000
     11       7.7885     -0.00000
     12       7.8689     -0.00000
     13       8.4602     -0.00000
     14       8.5233     -0.00000
     15       8.9424     -0.00000
     16       9.0574     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7757      2.00000
      2      -2.6301      2.00000
      3      -2.1089      2.00000
      4      -1.9601      2.00000
      5       3.2847      2.00000
      6       3.4180      2.00000
      7       3.8690      2.00000
      8       4.0012      2.00000
      9       5.8215      2.00000
     10       5.9279      2.00000
     11       8.0387     -0.00000
     12       8.1506     -0.00000
     13      10.2840     -0.00000
     14      10.3732     -0.00000
     15      10.8657     -0.00000
     16      10.9606     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.5005      2.00000
      2      -2.4086      2.00000
      3      -1.8267      2.00000
      4      -1.7323      2.00000
      5       2.3441      2.00000
      6       2.4295      2.00000
      7       2.9275      2.00000
      8       3.0143      2.00000
      9       6.0125      2.00000
     10       6.0780      2.00000
     11       8.2560     -0.00000
     12       8.3252     -0.00000
     13      11.5171     -0.00000
     14      11.5830     -0.00000
     15      12.0101     -0.00000
     16      12.0542     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3344      2.00000
      2      -2.3344      2.00000
      3      -1.6554      2.00000
      4      -1.6554      2.00000
      5       2.0261      2.00000
      6       2.0261      2.00000
      7       2.6071      2.00000
      8       2.6071      2.00000
      9       6.1255      2.00000
     10       6.1255      2.00000
     11       8.3783     -0.00000
     12       8.3783     -0.00000
     13      11.2612     -0.00000
     14      11.2612     -0.00000
     15      12.8068      0.00000
     16      12.8068      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7455      2.00000
      2      -3.0793      2.00000
      3      -2.0668      2.00000
      4      -1.4090      2.00000
      5       4.9017      2.00000
      6       5.2619      2.00000
      7       5.7061      2.00000
      8       5.8328      2.00000
      9       6.0387      2.00000
     10       6.8815      1.78083
     11       7.0771      0.32935
     12       7.3789     -0.01881
     13       7.8955     -0.00000
     14       7.9399     -0.00000
     15       8.4470     -0.00000
     16       8.7595     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6474      2.00000
      2      -2.9804      2.00000
      3      -2.0354      2.00000
      4      -1.3746      2.00000
      5       3.9399      2.00000
      6       4.5240      2.00000
      7       4.9736      2.00000
      8       5.8063      2.00000
      9       6.4308      2.00057
     10       6.4590      2.00115
     11       7.2303     -0.07080
     12       7.2967     -0.05188
     13       8.0186     -0.00000
     14       8.8096     -0.00000
     15       9.4922     -0.00000
     16      10.0807     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3638      2.00000
      2      -2.6945      2.00000
      3      -1.9960      2.00000
      4      -1.3270      2.00000
      5       2.7962      2.00000
      6       3.3807      2.00000
      7       4.3210      2.00000
      8       4.8239      2.00000
      9       5.3709      2.00000
     10       6.4588      2.00114
     11       7.5399     -0.00069
     12       8.5241     -0.00000
     13       9.3326     -0.00000
     14       9.8013     -0.00000
     15      11.3040     -0.00000
     16      11.8728     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9346      2.00000
      2      -2.2613      2.00000
      3      -2.1026      2.00000
      4      -1.4255      2.00000
      5       2.2367      2.00000
      6       2.8140      2.00000
      7       3.1460      2.00000
      8       3.7200      2.00000
      9       5.6543      2.00000
     10       6.3385      2.00004
     11       7.9049     -0.00000
     12       8.5641     -0.00000
     13      10.8316     -0.00000
     14      11.4424     -0.00000
     15      11.4635     -0.00000
     16      12.1838     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4564      2.00000
      2      -2.4564      2.00000
      3      -1.7787      2.00000
      4      -1.7787      2.00000
      5       2.3911      2.00000
      6       2.3911      2.00000
      7       2.9671      2.00000
      8       2.9671      2.00000
      9       6.0419      2.00000
     10       6.0419      2.00000
     11       8.2946     -0.00000
     12       8.2946     -0.00000
     13      11.5619     -0.00000
     14      11.5619     -0.00000
     15      12.0281     -0.00000
     16      12.0281     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2934      2.00000
      2      -3.6317      2.00000
      3      -1.0728      2.00000
      4      -0.4022      2.00000
      5       4.3943      2.00000
      6       4.5812      2.00000
      7       4.9417      2.00000
      8       5.1445      2.00000
      9       5.5090      2.00000
     10       6.6393      2.03289
     11       7.4407     -0.00638
     12       8.7072     -0.00000
     13       9.0121     -0.00000
     14       9.2694     -0.00000
     15       9.5995     -0.00000
     16       9.6225     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1860      2.00000
      2      -3.5239      2.00000
      3      -1.1448      2.00000
      4      -0.4708      2.00000
      5       3.5249      2.00000
      6       4.0996      2.00000
      7       4.4919      2.00000
      8       6.2407      2.00000
      9       6.6386      2.03262
     10       6.6877      2.05465
     11       7.2162     -0.06812
     12       7.5353     -0.00078
     13       7.7564     -0.00000
     14       9.5479     -0.00000
     15      10.5547     -0.00000
     16      11.1353     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8690      2.00000
      2      -3.2053      2.00000
      3      -1.4351      2.00000
      4      -0.7562      2.00000
      5       2.8282      2.00000
      6       3.3986      2.00000
      7       4.7665      2.00000
      8       5.5947      2.00000
      9       6.2386      2.00000
     10       6.8649      1.85872
     11       7.0876      0.26854
     12       7.6854     -0.00001
     13       8.5442     -0.00000
     14       9.3460     -0.00000
     15      11.6274     -0.00000
     16      11.9828     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3608      2.00000
      2      -2.6942      2.00000
      3      -2.0038      2.00000
      4      -1.3268      2.00000
      5       2.8060      2.00000
      6       3.3768      2.00000
      7       4.3214      2.00000
      8       4.8230      2.00000
      9       5.3748      2.00000
     10       6.4463      2.00084
     11       7.5363     -0.00076
     12       8.5330     -0.00000
     13       9.3379     -0.00000
     14       9.8081     -0.00000
     15      11.2966     -0.00000
     16      11.8999     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7059      2.00000
      2      -2.7059      2.00000
      3      -2.0346      2.00000
      4      -2.0346      2.00000
      5       3.3595      2.00000
      6       3.3595      2.00000
      7       3.9295      2.00000
      8       3.9295      2.00000
      9       5.8699      2.00000
     10       5.8699      2.00000
     11       8.0994     -0.00000
     12       8.0994     -0.00000
     13      10.3252     -0.00000
     14      10.3252     -0.00000
     15      10.9330     -0.00000
     16      10.9330     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6273      2.00000
      2      -3.9694      2.00000
      3      -0.1766      2.00000
      4       0.5185      2.00000
      5       4.0788      2.00000
      6       4.1663      2.00000
      7       4.3185      2.00000
      8       4.7236      2.00000
      9       4.8895      2.00000
     10       6.3217      2.00003
     11       8.0511     -0.00000
     12      10.0603     -0.00000
     13      10.0900     -0.00000
     14      10.2636     -0.00000
     15      10.3747     -0.00000
     16      10.6229     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5159      2.00000
      2      -3.8576      2.00000
      3      -0.4436      2.00000
      4       0.2484      2.00000
      5       3.6060      2.00000
      6       4.1601      2.00000
      7       4.1893      2.00000
      8       5.2201      2.00000
      9       5.7762      2.00000
     10       6.4247      2.00049
     11       7.8854     -0.00000
     12       8.6396     -0.00000
     13       9.2215     -0.00000
     14      10.1092     -0.00000
     15      10.6101     -0.00000
     16      11.0452     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1844      2.00000
      2      -3.5250      2.00000
      3      -1.1515      2.00000
      4      -0.4691      2.00000
      5       3.5342      2.00000
      6       4.0948      2.00000
      7       4.4966      2.00000
      8       6.2395      2.00000
      9       6.6388      2.03271
     10       6.6852      2.05350
     11       7.2202     -0.06927
     12       7.5219     -0.00108
     13       7.7627     -0.00000
     14       9.5573     -0.00000
     15      10.5488     -0.00000
     16      11.1621     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6428      2.00000
      2      -2.9812      2.00000
      3      -2.0468      2.00000
      4      -1.3745      2.00000
      5       3.9556      2.00000
      6       4.5167      2.00000
      7       4.9832      2.00000
      8       5.8063      2.00000
      9       6.4107      2.00034
     10       6.4580      2.00112
     11       7.2368     -0.07086
     12       7.2895     -0.05516
     13       8.0328     -0.00000
     14       8.8218     -0.00000
     15       9.4816     -0.00000
     16      10.1090     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9138      2.00000
      2      -2.9138      2.00000
      3      -2.2482      2.00000
      4      -2.2482      2.00000
      5       4.7375      2.00000
      6       4.7375      2.00000
      7       5.2312      2.00000
      8       5.2312      2.00000
      9       5.7906      2.00000
     10       5.7906      2.00000
     11       7.8372     -0.00000
     12       7.8372     -0.00000
     13       8.4852     -0.00000
     14       8.4852     -0.00000
     15       9.0189     -0.00000
     16       9.0189     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.653 -67.107   0.004   0.000  -0.000   0.006   0.001  -0.000
-67.107 115.988  -0.007  -0.001   0.000  -0.010  -0.001   0.000
  0.004  -0.007   9.165  -0.000  -0.000  14.595  -0.000  -0.000
  0.000  -0.001  -0.000   9.164  -0.000  -0.000  14.594  -0.000
 -0.000   0.000  -0.000  -0.000   9.165  -0.000  -0.000  14.595
  0.006  -0.010  14.595  -0.000  -0.000  23.251  -0.000  -0.000
  0.001  -0.001  -0.000  14.594  -0.000  -0.000  23.251  -0.000
 -0.000   0.000  -0.000  -0.000  14.595  -0.000  -0.000  23.251
 -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.006  -0.012  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.006   0.006   0.006   0.001   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.012   0.006   2.584  -0.005   0.000  -0.650   0.003  -0.000  -0.000   0.001  -0.003   0.000  -0.001
 -0.000   0.001  -0.005   2.578   0.000   0.003  -0.645  -0.000   0.000   0.009   0.002   0.000  -0.001
  0.000   0.000   0.000  -0.000   2.587   0.000  -0.000  -0.652   0.012   0.000   0.000  -0.001   0.000
  0.002  -0.002  -0.650   0.003  -0.000   0.193  -0.001   0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000   0.003  -0.645   0.000  -0.001   0.191   0.000   0.000  -0.002  -0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.652   0.000   0.000   0.194  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.012   0.000   0.000  -0.003   0.023   0.000  -0.000  -0.002   0.000
 -0.000  -0.000   0.001   0.009  -0.000  -0.000  -0.002   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.001   0.000  -0.003   0.002   0.000   0.001  -0.001   0.000  -0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002  -0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1103: real time    0.1103
    FORCOR:  cpu time    0.0022: real time    0.0022
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.91334    -7.91334    -7.91334
  Ewald    -218.20168  -218.55159  -219.75152     0.00000    -0.31659     0.00000
  Hartree     7.09374     7.00578     6.95464    -0.00000    -0.04087    -0.00000
  E(xc)     -79.98058   -79.98269   -79.99605     0.00000    -0.00388     0.00000
  Local     -96.92816   -96.53808   -96.03431     0.00000     0.26142    -0.00000
  n-local   330.04525   330.05171   330.23699    -0.40730     0.02412    -1.80690
  augment   -68.27677   -68.28635   -68.36075     0.00000    -0.01798     0.00000
  Kinetic   134.05987   134.13844   134.42215     0.72896     0.09396    -0.08249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10166    -0.07611    -0.44219     0.00000     0.00018     0.00000
  in kB      -1.35163    -1.01195    -5.87910     0.00000     0.00244     0.00000
  external pressure =       -2.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.51
      direct lattice vectors                 reciprocal lattice vectors
     4.399034751  0.000000000  0.000000000     0.227322596  0.000000000  0.000000000
     0.000000000  4.373543903 -0.450451815     0.000000000  0.226315234 -0.022644790
     0.000000000  0.620320565  6.199571478     0.000000000  0.016443735  0.159656134

  length of vectors
     4.399034751  4.396679782  6.230528397     0.227322596  0.227445316  0.160500709


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E-13 0.119E+01 0.445E+00   0.343E-14 -.173E+01 -.481E+00   0.217E-18 0.505E+00 0.287E-01   -.147E-14 0.396E-04 -.113E-03
   -.165E-13 -.756E+00 0.633E+00   -.529E-14 0.915E+00 -.735E+00   0.000E+00 -.835E-01 0.823E-01   0.112E-14 0.273E-03 -.102E-03
   -.334E-13 0.756E+00 -.633E+00   0.478E-14 -.915E+00 0.735E+00   0.000E+00 0.835E-01 -.823E-01   -.135E-14 -.273E-03 0.102E-03
   -.176E-13 -.119E+01 -.445E+00   -.359E-14 0.173E+01 0.481E+00   -.217E-18 -.505E+00 -.287E-01   0.127E-14 -.396E-04 0.113E-03
 -----------------------------------------------------------------------------------------------
   -.100E-12 0.154E-05 0.154E-04   -.665E-15 -.666E-15 0.555E-16   0.000E+00 0.000E+00 -.694E-17   -.438E-15 -.772E-11 0.775E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29928      3.71784      4.31806         0.000000     -0.034114     -0.007483
      1.09976      1.49893      4.54760         0.000000      0.075286     -0.019596
      3.29928      3.49493      1.20152         0.000000     -0.075286      0.019596
      1.09976      1.27602      1.43106         0.000000      0.034114      0.007483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37730594 eV

  energy  without entropy=      -16.38320828  energy(sigma->0) =      -16.37927339
 
 d Force = 0.9966963E-03[-0.376E-04, 0.203E-02]  d Energy = 0.7786165E-04 0.919E-03
 d Force =-0.7660425E-01[-0.821E-01,-0.711E-01]  d Ewald  =-0.9300421E+00 0.853E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0169: real time    0.0169
     LOOP+:  cpu time    4.6779: real time    4.7547


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0054: real time    0.0073
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8925: real time    0.8942
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9096: real time    0.9132

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.1273195E-03  (-0.1207058E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1819007 magnetization 

 Broyden mixing:
  rms(total) = 0.71648E-02    rms(broyden)= 0.71639E-02
  rms(prec ) = 0.13027E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92780639
  Ewald energy   TEWEN  =      -656.94199536
  -Hartree energ DENC   =       -21.04245168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53682872
  PAW double counting   =      1131.96879466     -916.33808513
  entropy T*S    EENTRO =         0.00647612
  eigenvalues    EBANDS =        37.63168017
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37743278 eV

  energy without entropy =      -16.38390890  energy(sigma->0) =      -16.37959148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9908: real time    0.9936
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0160

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.3152987E-03  (-0.4570846E-03)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1818039 magnetization 

 Broyden mixing:
  rms(total) = 0.39331E-02    rms(broyden)= 0.39330E-02
  rms(prec ) = 0.72676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2726
  1.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92780639
  Ewald energy   TEWEN  =      -656.94199536
  -Hartree energ DENC   =       -21.01151981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53268164
  PAW double counting   =      1133.00967790     -917.37903377
  entropy T*S    EENTRO =         0.00648124
  eigenvalues    EBANDS =        37.59634621
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37774807 eV

  energy without entropy =      -16.38422931  energy(sigma->0) =      -16.37990849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0103
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9729: real time    0.9744
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9866: real time    0.9965

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.4803981E-04  (-0.9784935E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1825012 magnetization 

 Broyden mixing:
  rms(total) = 0.15554E-02    rms(broyden)= 0.15553E-02
  rms(prec ) = 0.27864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  1.0408  2.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92780639
  Ewald energy   TEWEN  =      -656.94199536
  -Hartree energ DENC   =       -20.98465797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52825717
  PAW double counting   =      1134.43374225     -918.80332088
  entropy T*S    EENTRO =         0.00648558
  eigenvalues    EBANDS =        37.56532635
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37770003 eV

  energy without entropy =      -16.38418562  energy(sigma->0) =      -16.37986189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7280: real time    0.7344
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7420: real time    0.7571

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.5876244E-05  (-0.1695823E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1828252 magnetization 

 Broyden mixing:
  rms(total) = 0.50757E-03    rms(broyden)= 0.50757E-03
  rms(prec ) = 0.62860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6945
  2.4350  1.0441  1.6046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92780639
  Ewald energy   TEWEN  =      -656.94199536
  -Hartree energ DENC   =       -20.96979817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52560904
  PAW double counting   =      1134.81715653     -919.18741358
  entropy T*S    EENTRO =         0.00648803
  eigenvalues    EBANDS =        37.54850027
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37769416 eV

  energy without entropy =      -16.38418219  energy(sigma->0) =      -16.37985684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6230: real time    0.6277
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6285: real time    0.6419

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4285487E-06  (-0.2369602E-06)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1828252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92780639
  Ewald energy   TEWEN  =      -656.94199536
  -Hartree energ DENC   =       -20.96852490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52513855
  PAW double counting   =      1134.48351370     -918.85436664
  entropy T*S    EENTRO =         0.00648844
  eigenvalues    EBANDS =        37.54735156
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37769459 eV

  energy without entropy =      -16.38418303  energy(sigma->0) =      -16.37985740


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9016       2 -85.9052       3 -85.9052       4 -85.9016
 
 
 
 E-fermi :   7.0104     XC(G=0):  -9.5890     alpha+bet :-11.9047


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2892      2.00000
      2      -2.9062      2.00000
      3      -0.3531      2.00000
      4       1.5221      2.00000
      5       2.4394      2.00000
      6       3.5397      2.00000
      7       3.5515      2.00000
      8       5.4069      2.00000
      9       5.4327      2.00000
     10       5.4613      2.00000
     11       9.2472     -0.00000
     12      10.2711     -0.00000
     13      10.2898     -0.00000
     14      10.3049     -0.00000
     15      11.8093     -0.00000
     16      11.8477     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1766      2.00000
      2      -2.7919      2.00000
      3      -0.7527      2.00000
      4       1.6297      2.00000
      5       1.9296      2.00000
      6       3.6815      2.00000
      7       3.8152      2.00000
      8       5.2384      2.00000
      9       5.5593      2.00000
     10       5.8589      2.00000
     11       9.5158     -0.00000
     12       9.6485     -0.00000
     13       9.7496     -0.00000
     14      10.3826     -0.00000
     15      11.5145     -0.00000
     16      11.6875     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8410      2.00000
      2      -2.4506      2.00000
      3      -1.6419      2.00000
      4       0.9042      2.00000
      5       1.9477      2.00000
      6       4.0905      2.00000
      7       4.4282      2.00000
      8       4.6622      2.00000
      9       5.9938      2.00000
     10       6.6731      2.03829
     11       8.1890     -0.00000
     12       8.4300     -0.00000
     13      10.1880     -0.00000
     14      10.7065     -0.00000
     15      10.7332     -0.00000
     16      11.0304     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2904      2.00000
      2      -2.6330      2.00000
      3      -1.8881      2.00000
      4      -0.1657      2.00000
      5       2.4597      2.00000
      6       3.9033      2.00000
      7       4.7698      2.00000
      8       5.1975      2.00000
      9       6.7010      2.05104
     10       6.8631      1.94405
     11       7.2064     -0.04584
     12       7.5589     -0.00073
     13       8.8506     -0.00000
     14       9.5942     -0.00000
     15      11.2245     -0.00000
     16      11.9442     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5422      2.00000
      2      -3.5422      2.00000
      3      -1.1172      2.00000
      4      -1.1172      2.00000
      5       3.1322      2.00000
      6       3.1322      2.00000
      7       5.6943      2.00000
      8       5.6943      2.00000
      9       6.1296      2.00000
     10       6.1296      2.00000
     11       7.6582     -0.00005
     12       7.6582     -0.00005
     13       8.5322     -0.00000
     14       8.5322     -0.00000
     15      11.8856     -0.00000
     16      11.8856     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1769      2.00000
      2      -2.7922      2.00000
      3      -0.7541      2.00000
      4       1.6295      2.00000
      5       1.9282      2.00000
      6       3.6787      2.00000
      7       3.8223      2.00000
      8       5.2382      2.00000
      9       5.5767      2.00000
     10       5.8461      2.00000
     11       9.5383     -0.00000
     12       9.5945     -0.00000
     13       9.7831     -0.00000
     14      10.3821     -0.00000
     15      11.5237     -0.00000
     16      11.6310     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0655      2.00000
      2      -2.6788      2.00000
      3      -1.0159      2.00000
      4       1.6274      2.00000
      5       1.7348      2.00000
      6       3.1096      2.00000
      7       4.7266      2.00000
      8       5.0340      2.00000
      9       5.0715      2.00000
     10       6.7853      2.06745
     11       8.0908     -0.00000
     12      10.1214     -0.00000
     13      10.2236     -0.00000
     14      10.4883     -0.00000
     15      10.5219     -0.00000
     16      11.0580     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7341      2.00000
      2      -2.3407      2.00000
      3      -1.7136      2.00000
      4       0.8411      2.00000
      5       2.0451      2.00000
      6       3.0231      2.00000
      7       4.5863      2.00000
      8       5.0134      2.00000
      9       5.7535      2.00000
     10       6.6065      2.01500
     11       7.9015     -0.00000
     12       8.7647     -0.00000
     13      10.0211     -0.00000
     14      10.7455     -0.00000
     15      10.8022     -0.00000
     16      11.3226     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1929      2.00000
      2      -2.6019      2.00000
      3      -1.7857      2.00000
      4      -0.1226      2.00000
      5       2.5417      2.00000
      6       3.4344      2.00000
      7       3.9079      2.00000
      8       5.2881      2.00000
      9       5.4955      2.00000
     10       6.7670      2.07090
     11       7.4329     -0.01094
     12       8.9306     -0.00000
     13       8.9796     -0.00000
     14      10.9102     -0.00000
     15      11.1203     -0.00000
     16      11.2890     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4654      2.00000
      2      -3.4654      2.00000
      3      -1.0322      2.00000
      4      -1.0322      2.00000
      5       3.1863      2.00000
      6       3.1863      2.00000
      7       4.2162      2.00000
      8       4.2162      2.00000
      9       6.3285      2.00002
     10       6.3285      2.00002
     11       7.8118     -0.00000
     12       7.8118     -0.00000
     13      10.0391     -0.00000
     14      10.0391     -0.00000
     15      11.4488     -0.00000
     16      11.4488     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8423      2.00000
      2      -2.4521      2.00000
      3      -1.6443      2.00000
      4       0.9015      2.00000
      5       1.9467      2.00000
      6       4.0926      2.00000
      7       4.4394      2.00000
      8       4.6609      2.00000
      9       6.0049      2.00000
     10       6.6735      2.03844
     11       8.1897     -0.00000
     12       8.4390     -0.00000
     13      10.1886     -0.00000
     14      10.7045     -0.00000
     15      10.7393     -0.00000
     16      11.0224     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7351      2.00000
      2      -2.3418      2.00000
      3      -1.7152      2.00000
      4       0.8393      2.00000
      5       2.0443      2.00000
      6       3.0264      2.00000
      7       4.5855      2.00000
      8       5.0187      2.00000
      9       5.7598      2.00000
     10       6.6074      2.01523
     11       7.9075     -0.00000
     12       8.7651     -0.00000
     13      10.0255     -0.00000
     14      10.7419     -0.00000
     15      10.8008     -0.00000
     16      11.3175     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4185      2.00000
      2      -2.0152      2.00000
      3      -2.0010      2.00000
      4       0.5513      2.00000
      5       2.3244      2.00000
      6       2.3292      2.00000
      7       4.3021      2.00000
      8       4.3370      2.00000
      9       5.0786      2.00000
     10       7.2334     -0.06664
     11       7.2500     -0.07069
     12       9.4257     -0.00000
     13      10.0714     -0.00000
     14      11.0663     -0.00000
     15      11.1100     -0.00000
     16      12.2375     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9116      2.00000
      2      -2.5626      2.00000
      3      -1.4881      2.00000
      4      -0.0536      2.00000
      5       2.2912      2.00000
      6       2.7747      2.00000
      7       3.8007      2.00000
      8       3.8868      2.00000
      9       4.3187      2.00000
     10       5.9327      2.00000
     11       8.5803     -0.00000
     12       9.9344     -0.00000
     13      10.7624     -0.00000
     14      10.7818     -0.00000
     15      11.0441     -0.00000
     16      11.6148     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2594      2.00000
      2      -3.2594      2.00000
      3      -0.8011      2.00000
      4      -0.8011      2.00000
      5       2.8372      2.00000
      6       2.8372      2.00000
      7       3.3259      2.00000
      8       3.3259      2.00000
      9       4.9247      2.00000
     10       4.9247      2.00000
     11       9.7560     -0.00000
     12       9.7560     -0.00000
     13      10.3064     -0.00000
     14      10.3064     -0.00000
     15      11.9378     -0.00000
     16      11.9378     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2939      2.00000
      2      -2.6338      2.00000
      3      -1.8920      2.00000
      4      -0.1664      2.00000
      5       2.4571      2.00000
      6       3.9024      2.00000
      7       4.7720      2.00000
      8       5.2146      2.00000
      9       6.7058      2.05322
     10       6.8653      1.93688
     11       7.2198     -0.05869
     12       7.5712     -0.00054
     13       8.8508     -0.00000
     14       9.6049     -0.00000
     15      11.2167     -0.00000
     16      11.8557     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1962      2.00000
      2      -2.6024      2.00000
      3      -1.7892      2.00000
      4      -0.1230      2.00000
      5       2.5394      2.00000
      6       3.4388      2.00000
      7       3.9073      2.00000
      8       5.2956      2.00000
      9       5.5013      2.00000
     10       6.7732      2.07043
     11       7.4416     -0.00936
     12       8.9394     -0.00000
     13       8.9860     -0.00000
     14      10.9043     -0.00000
     15      11.1305     -0.00000
     16      11.2812     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9137      2.00000
      2      -2.5625      2.00000
      3      -1.4905      2.00000
      4      -0.0532      2.00000
      5       2.2928      2.00000
      6       2.7732      2.00000
      7       3.8040      2.00000
      8       3.8868      2.00000
      9       4.3203      2.00000
     10       5.9362      2.00000
     11       8.5862     -0.00000
     12       9.9342     -0.00000
     13      10.7703     -0.00000
     14      10.7884     -0.00000
     15      11.0415     -0.00000
     16      11.6187     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4872      2.00000
      2      -2.6659      2.00000
      3      -1.0336      2.00000
      4      -0.1407      2.00000
      5       1.7305      2.00000
      6       2.6258      2.00000
      7       3.1150      2.00000
      8       3.7300      2.00000
      9       3.7636      2.00000
     10       4.7185      2.00000
     11       9.4412     -0.00000
     12      10.0991     -0.00000
     13      10.2373     -0.00000
     14      11.8738     -0.00000
     15      11.8869     -0.00000
     16      12.4082     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0137      2.00000
      2      -3.0137      2.00000
      3      -0.5173      2.00000
      4      -0.5173      2.00000
      5       1.8766      2.00000
      6       1.8766      2.00000
      7       3.4807      2.00000
      8       3.4807      2.00000
      9       3.9154      2.00000
     10       3.9154      2.00000
     11       9.5139     -0.00000
     12       9.5139     -0.00000
     13      11.4811     -0.00000
     14      11.4811     -0.00000
     15      12.2260     -0.00000
     16      12.2260     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6099      2.00000
      2      -3.4790      2.00000
      3      -1.1910      2.00000
      4      -1.0481      2.00000
      5       3.0823      2.00000
      6       3.1784      2.00000
      7       5.6246      2.00000
      8       5.7890      2.00000
      9       6.1114      2.00000
     10       6.1619      2.00000
     11       7.5771     -0.00046
     12       7.7577     -0.00000
     13       8.5206     -0.00000
     14       8.5560     -0.00000
     15      11.7909     -0.00000
     16      11.9010     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5303      2.00000
      2      -3.4043      2.00000
      3      -1.1034      2.00000
      4      -0.9651      2.00000
      5       3.1391      2.00000
      6       3.2303      2.00000
      7       4.1650      2.00000
      8       4.2800      2.00000
      9       6.2714      2.00000
     10       6.4004      2.00014
     11       7.7760     -0.00000
     12       7.8658     -0.00000
     13      10.0114     -0.00000
     14      10.0875     -0.00000
     15      11.3855     -0.00000
     16      11.4763     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3147      2.00000
      2      -3.2066      2.00000
      3      -0.8629      2.00000
      4      -0.7419      2.00000
      5       2.7907      2.00000
      6       2.8900      2.00000
      7       3.2873      2.00000
      8       3.3624      2.00000
      9       4.8723      2.00000
     10       4.9838      2.00000
     11       9.7306     -0.00000
     12       9.8011     -0.00000
     13      10.2704     -0.00000
     14      10.3429     -0.00000
     15      11.9203     -0.00000
     16      11.9764     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0482      2.00000
      2      -2.9800      2.00000
      3      -0.5570      2.00000
      4      -0.4783      2.00000
      5       1.8457      2.00000
      6       1.9092      2.00000
      7       3.4583      2.00000
      8       3.5025      2.00000
      9       3.8795      2.00000
     10       3.9531      2.00000
     11       9.4930     -0.00000
     12       9.5356     -0.00000
     13      11.4687     -0.00000
     14      11.5036     -0.00000
     15      12.2018     -0.00000
     16      12.2509     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8950      2.00000
      2      -2.8950      2.00000
      3      -0.3758      2.00000
      4      -0.3758      2.00000
      5       1.5192      2.00000
      6       1.5192      2.00000
      7       3.5237      2.00000
      8       3.5237      2.00000
      9       3.5552      2.00000
     10       3.5552      2.00000
     11       9.2287     -0.00000
     12       9.2287     -0.00000
     13      12.2744     -0.00000
     14      12.2744     -0.00000
     15      12.2833     -0.00000
     16      12.2833     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1459      2.00000
      2      -3.3117      2.00000
      3      -0.2040      2.00000
      4       1.8694      2.00000
      5       2.2605      2.00000
      6       3.6688      2.00000
      7       3.6731      2.00000
      8       5.1545      2.00000
      9       5.1739      2.00000
     10       6.3883      2.00010
     11       8.6878     -0.00000
     12       9.3791     -0.00000
     13      10.4293     -0.00000
     14      10.4430     -0.00000
     15      11.2729     -0.00000
     16      11.9753     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0333      2.00000
      2      -3.1980      2.00000
      3      -0.6050      2.00000
      4       1.4075      2.00000
      5       2.3687      2.00000
      6       3.8059      2.00000
      7       3.9502      2.00000
      8       5.2995      2.00000
      9       5.4608      2.00000
     10       6.2329      2.00000
     11       8.7884     -0.00000
     12       9.6525     -0.00000
     13       9.8051     -0.00000
     14       9.8802     -0.00000
     15      11.2343     -0.00000
     16      11.4563     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6976      2.00000
      2      -2.8587      2.00000
      3      -1.4961      2.00000
      4       0.4375      2.00000
      5       2.6883      2.00000
      6       4.2178      2.00000
      7       4.5650      2.00000
      8       5.3798      2.00000
      9       5.7309      2.00000
     10       6.4406      2.00042
     11       8.3255     -0.00000
     12       8.5312     -0.00000
     13       9.1738     -0.00000
     14       9.9057     -0.00000
     15      10.3629     -0.00000
     16      11.1337     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1468      2.00000
      2      -2.4884      2.00000
      3      -2.3005      2.00000
      4      -0.6021      2.00000
      5       3.2034      2.00000
      6       4.6397      2.00000
      7       4.9182      2.00000
      8       5.3346      2.00000
      9       6.4322      2.00034
     10       6.9988      1.09768
     11       7.2095     -0.04929
     12       7.3386     -0.04237
     13       8.5642     -0.00000
     14       9.2011     -0.00000
     15       9.6799     -0.00000
     16      11.1635     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3982      2.00000
      2      -3.3982      2.00000
      3      -1.5379      2.00000
      4      -1.5379      2.00000
      5       3.8798      2.00000
      6       3.8798      2.00000
      7       5.8305      2.00000
      8       5.8305      2.00000
      9       6.2654      2.00000
     10       6.2654      2.00000
     11       7.3811     -0.02492
     12       7.3811     -0.02492
     13       8.1445     -0.00000
     14       8.1445     -0.00000
     15      10.3695     -0.00000
     16      10.3695     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0330      2.00000
      2      -3.1998      2.00000
      3      -0.6084      2.00000
      4       1.4115      2.00000
      5       2.3713      2.00000
      6       3.8129      2.00000
      7       3.9494      2.00000
      8       5.3154      2.00000
      9       5.4392      2.00000
     10       6.2316      2.00000
     11       8.7837     -0.00000
     12       9.6727     -0.00000
     13       9.7403     -0.00000
     14       9.9217     -0.00000
     15      11.2513     -0.00000
     16      11.4311     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9215      2.00000
      2      -3.0870      2.00000
      3      -0.8701      2.00000
      4       1.1256      2.00000
      5       2.4771      2.00000
      6       3.2370      2.00000
      7       4.7659      2.00000
      8       4.8625      2.00000
      9       5.8070      2.00000
     10       6.6130      2.01667
     11       8.2117     -0.00000
     12       8.9177     -0.00000
     13       9.9134     -0.00000
     14      10.2523     -0.00000
     15      10.6613     -0.00000
     16      11.4746     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5900      2.00000
      2      -2.7513      2.00000
      3      -1.5681      2.00000
      4       0.3724      2.00000
      5       2.7891      2.00000
      6       3.1518      2.00000
      7       4.7155      2.00000
      8       5.3886      2.00000
      9       5.8939      2.00000
     10       6.7377      2.06602
     11       7.6131     -0.00017
     12       8.4440     -0.00000
     13       9.2239     -0.00000
     14      10.1770     -0.00000
     15      11.2339     -0.00000
     16      11.4502     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0487      2.00000
      2      -2.4570      2.00000
      3      -2.2011      2.00000
      4      -0.5637      2.00000
      5       3.2885      2.00000
      6       3.5640      2.00000
      7       4.6447      2.00000
      8       5.2408      2.00000
      9       5.4212      2.00000
     10       6.9051      1.76857
     11       7.1214      0.20231
     12       8.6364     -0.00000
     13       9.0489     -0.00000
     14       9.7729     -0.00000
     15      10.7612     -0.00000
     16      11.1251     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3209      2.00000
      2      -3.3209      2.00000
      3      -1.4567      2.00000
      4      -1.4567      2.00000
      5       3.9328      2.00000
      6       3.9328      2.00000
      7       4.3530      2.00000
      8       4.3530      2.00000
      9       6.0321      2.00000
     10       6.0321      2.00000
     11       7.9475     -0.00000
     12       7.9475     -0.00000
     13       9.6713     -0.00000
     14       9.6713     -0.00000
     15      10.4234     -0.00000
     16      10.4234     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6977      2.00000
      2      -2.8631      2.00000
      3      -1.5012      2.00000
      4       0.4419      2.00000
      5       2.6929      2.00000
      6       4.2279      2.00000
      7       4.5692      2.00000
      8       5.3664      2.00000
      9       5.7389      2.00000
     10       6.4404      2.00042
     11       8.3227     -0.00000
     12       8.5376     -0.00000
     13       9.1610     -0.00000
     14       9.9093     -0.00000
     15      10.3826     -0.00000
     16      11.1381     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5904      2.00000
      2      -2.7538      2.00000
      3      -1.5716      2.00000
      4       0.3755      2.00000
      5       2.7912      2.00000
      6       3.1585      2.00000
      7       4.7095      2.00000
      8       5.3832      2.00000
      9       5.9009      2.00000
     10       6.7391      2.06648
     11       7.6215     -0.00014
     12       8.4434     -0.00000
     13       9.2180     -0.00000
     14      10.1730     -0.00000
     15      11.2515     -0.00000
     16      11.4343     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2738      2.00000
      2      -2.4306      2.00000
      3      -1.8563      2.00000
      4       0.0859      2.00000
      5       2.4539      2.00000
      6       3.0779      2.00000
      7       4.0226      2.00000
      8       5.1300      2.00000
      9       5.2125      2.00000
     10       6.9190      1.69103
     11       7.3824     -0.02447
     12       9.1156     -0.00000
     13       9.5124     -0.00000
     14      10.6033     -0.00000
     15      11.2511     -0.00000
     16      11.7431     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7667      2.00000
      2      -2.4174      2.00000
      3      -1.9105      2.00000
      4      -0.5052      2.00000
      5       2.4215      2.00000
      6       3.5221      2.00000
      7       3.9384      2.00000
      8       4.0130      2.00000
      9       4.6925      2.00000
     10       5.6291      2.00000
     11       8.7084     -0.00000
     12       9.9556     -0.00000
     13      10.3720     -0.00000
     14      10.5431     -0.00000
     15      10.9251     -0.00000
     16      11.2659     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1143      2.00000
      2      -3.1143      2.00000
      3      -1.2354      2.00000
      4      -1.2354      2.00000
      5       2.9681      2.00000
      6       2.9681      2.00000
      7       4.0654      2.00000
      8       4.0654      2.00000
      9       4.6584      2.00000
     10       4.6584      2.00000
     11       9.8540     -0.00000
     12       9.8540     -0.00000
     13      10.5443     -0.00000
     14      10.5443     -0.00000
     15      10.9602     -0.00000
     16      10.9602     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1486      2.00000
      2      -2.4918      2.00000
      3      -2.3085      2.00000
      4      -0.5962      2.00000
      5       3.2089      2.00000
      6       4.6351      2.00000
      7       4.9085      2.00000
      8       5.3600      2.00000
      9       6.4331      2.00035
     10       6.9980      1.10468
     11       7.2154     -0.05501
     12       7.3485     -0.03795
     13       8.5737     -0.00000
     14       9.2081     -0.00000
     15       9.6700     -0.00000
     16      11.1818     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0508      2.00000
      2      -2.4600      2.00000
      3      -2.2074      2.00000
      4      -0.5576      2.00000
      5       3.2918      2.00000
      6       3.5734      2.00000
      7       4.6293      2.00000
      8       5.2393      2.00000
      9       5.4300      2.00000
     10       6.9098      1.74334
     11       7.1272      0.17479
     12       8.6454     -0.00000
     13       9.0507     -0.00000
     14       9.7560     -0.00000
     15      10.7931     -0.00000
     16      11.1454     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7682      2.00000
      2      -2.4190      2.00000
      3      -1.9142      2.00000
      4      -0.5003      2.00000
      5       2.4260      2.00000
      6       3.5235      2.00000
      7       3.9422      2.00000
      8       4.0042      2.00000
      9       4.6896      2.00000
     10       5.6313      2.00000
     11       8.7128     -0.00000
     12       9.9488     -0.00000
     13      10.3606     -0.00000
     14      10.5810     -0.00000
     15      10.9247     -0.00000
     16      11.2767     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3415      2.00000
      2      -2.5209      2.00000
      3      -1.4676      2.00000
      4      -0.5966      2.00000
      5       1.8612      2.00000
      6       2.7574      2.00000
      7       3.4441      2.00000
      8       3.8571      2.00000
      9       4.4486      2.00000
     10       4.5560      2.00000
     11       9.9877     -0.00000
     12      10.2638     -0.00000
     13      10.3218     -0.00000
     14      10.7774     -0.00000
     15      11.1704     -0.00000
     16      12.0183     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8680      2.00000
      2      -2.8680      2.00000
      3      -0.9654      2.00000
      4      -0.9654      2.00000
      5       2.0078      2.00000
      6       2.0078      2.00000
      7       3.6066      2.00000
      8       3.6066      2.00000
      9       4.2857      2.00000
     10       4.2857      2.00000
     11      10.0510     -0.00000
     12      10.0510     -0.00000
     13      10.7639     -0.00000
     14      10.7639     -0.00000
     15      11.6626     -0.00000
     16      11.6626     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4661      2.00000
      2      -3.3349      2.00000
      3      -1.6097      2.00000
      4      -1.4706      2.00000
      5       3.8270      2.00000
      6       3.9292      2.00000
      7       5.7596      2.00000
      8       5.9246      2.00000
      9       6.2487      2.00000
     10       6.2989      2.00001
     11       7.3027     -0.05867
     12       7.4796     -0.00449
     13       8.1253     -0.00000
     14       8.1687     -0.00000
     15      10.3107     -0.00000
     16      10.4267     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3864      2.00000
      2      -3.2601      2.00000
      3      -1.5249      2.00000
      4      -1.3906      2.00000
      5       3.8802      2.00000
      6       3.9777      2.00000
      7       4.3061      2.00000
      8       4.4211      2.00000
      9       5.9682      2.00000
     10       6.0936      2.00000
     11       7.9070     -0.00000
     12       7.9964     -0.00000
     13       9.6459     -0.00000
     14       9.7298     -0.00000
     15      10.3754     -0.00000
     16      10.4855     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1704      2.00000
      2      -3.0619      2.00000
      3      -1.2934      2.00000
      4      -1.1767      2.00000
      5       2.9244      2.00000
      6       3.0239      2.00000
      7       4.0222      2.00000
      8       4.0963      2.00000
      9       4.6076      2.00000
     10       4.7083      2.00000
     11       9.8275     -0.00000
     12       9.8895     -0.00000
     13      10.4983     -0.00000
     14      10.5817     -0.00000
     15      10.9490     -0.00000
     16      11.0305     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9032      2.00000
      2      -2.8348      2.00000
      3      -1.0018      2.00000
      4      -0.9268      2.00000
      5       1.9786      2.00000
      6       2.0422      2.00000
      7       3.5695      2.00000
      8       3.6333      2.00000
      9       4.2657      2.00000
     10       4.3057      2.00000
     11      10.0351     -0.00000
     12      10.0814     -0.00000
     13      10.7456     -0.00000
     14      10.7924     -0.00000
     15      11.6491     -0.00000
     16      11.6772     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7495      2.00000
      2      -2.7495      2.00000
      3      -0.8309      2.00000
      4      -0.8309      2.00000
      5       1.6506      2.00000
      6       1.6506      2.00000
      7       3.2356      2.00000
      8       3.2356      2.00000
      9       4.3487      2.00000
     10       4.3487      2.00000
     11       9.7848     -0.00000
     12       9.7848     -0.00000
     13      10.8504     -0.00000
     14      10.8504     -0.00000
     15      12.4209     -0.00000
     16      12.4209     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1521      2.00000
      2      -2.4866      2.00000
      3      -2.3000      2.00000
      4      -0.6093      2.00000
      5       3.1924      2.00000
      6       4.6610      2.00000
      7       4.9046      2.00000
      8       5.3536      2.00000
      9       6.4404      2.00042
     10       7.0044      1.05112
     11       7.2261     -0.06291
     12       7.3548     -0.03520
     13       8.5614     -0.00000
     14       9.1899     -0.00000
     15       9.7030     -0.00000
     16      11.1365     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0542      2.00000
      2      -2.4551      2.00000
      3      -2.1990      2.00000
      4      -0.5699      2.00000
      5       3.2755      2.00000
      6       3.5709      2.00000
      7       4.6535      2.00000
      8       5.2428      2.00000
      9       5.4365      2.00000
     10       6.9043      1.77299
     11       7.1133      0.24391
     12       8.6579     -0.00000
     13       9.0559     -0.00000
     14       9.7878     -0.00000
     15      10.7785     -0.00000
     16      11.1049     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7714      2.00000
      2      -2.4153      2.00000
      3      -1.9064      2.00000
      4      -0.5096      2.00000
      5       2.4247      2.00000
      6       3.5073      2.00000
      7       3.9493      2.00000
      8       4.0114      2.00000
      9       4.7009      2.00000
     10       5.6191      2.00000
     11       8.7065     -0.00000
     12       9.9749     -0.00000
     13      10.3702     -0.00000
     14      10.5795     -0.00000
     15      10.9317     -0.00000
     16      11.2496     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3440      2.00000
      2      -2.5197      2.00000
      3      -1.4613      2.00000
      4      -0.5998      2.00000
      5       1.8623      2.00000
      6       2.7620      2.00000
      7       3.4418      2.00000
      8       3.8423      2.00000
      9       4.4423      2.00000
     10       4.5618      2.00000
     11       9.9925     -0.00000
     12      10.2880     -0.00000
     13      10.3164     -0.00000
     14      10.7940     -0.00000
     15      11.1575     -0.00000
     16      12.0165     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8692      2.00000
      2      -2.8692      2.00000
      3      -0.9625      2.00000
      4      -0.9625      2.00000
      5       2.0112      2.00000
      6       2.0112      2.00000
      7       3.5950      2.00000
      8       3.5950      2.00000
      9       4.2857      2.00000
     10       4.2857      2.00000
     11      10.0667     -0.00000
     12      10.0667     -0.00000
     13      10.7720     -0.00000
     14      10.7720     -0.00000
     15      11.6527     -0.00000
     16      11.6527     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7001      2.00000
      2      -2.8572      2.00000
      3      -1.4958      2.00000
      4       0.4280      2.00000
      5       2.6816      2.00000
      6       4.2253      2.00000
      7       4.5675      2.00000
      8       5.3916      2.00000
      9       5.7437      2.00000
     10       6.4439      2.00046
     11       8.3299     -0.00000
     12       8.5422     -0.00000
     13       9.1853     -0.00000
     14       9.8949     -0.00000
     15      10.3644     -0.00000
     16      11.1277     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5928      2.00000
      2      -2.7480      2.00000
      3      -1.5670      2.00000
      4       0.3636      2.00000
      5       2.7801      2.00000
      6       3.1578      2.00000
      7       4.7158      2.00000
      8       5.4001      2.00000
      9       5.8941      2.00000
     10       6.7466      2.06852
     11       7.6318     -0.00010
     12       8.4263     -0.00000
     13       9.2383     -0.00000
     14      10.1803     -0.00000
     15      11.2461     -0.00000
     16      11.4234     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2761      2.00000
      2      -2.4251      2.00000
      3      -1.8539      2.00000
      4       0.0798      2.00000
      5       2.4559      2.00000
      6       3.0672      2.00000
      7       4.0185      2.00000
      8       5.1413      2.00000
      9       5.2202      2.00000
     10       6.9025      1.78187
     11       7.3747     -0.02724
     12       9.1320     -0.00000
     13       9.5325     -0.00000
     14      10.6118     -0.00000
     15      11.2491     -0.00000
     16      11.7239     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7686      2.00000
      2      -2.4173      2.00000
      3      -1.9057      2.00000
      4      -0.5053      2.00000
      5       2.4260      2.00000
      6       3.5115      2.00000
      7       3.9468      2.00000
      8       3.9993      2.00000
      9       4.6983      2.00000
     10       5.6144      2.00000
     11       8.6993     -0.00000
     12       9.9742     -0.00000
     13      10.3887     -0.00000
     14      10.5682     -0.00000
     15      10.9144     -0.00000
     16      11.2617     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1156      2.00000
      2      -3.1156      2.00000
      3      -1.2321      2.00000
      4      -1.2321      2.00000
      5       2.9738      2.00000
      6       2.9738      2.00000
      7       4.0556      2.00000
      8       4.0556      2.00000
      9       4.6506      2.00000
     10       4.6506      2.00000
     11       9.8474     -0.00000
     12       9.8474     -0.00000
     13      10.5569     -0.00000
     14      10.5569     -0.00000
     15      10.9792     -0.00000
     16      10.9792     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0342      2.00000
      2      -3.1968      2.00000
      3      -0.6045      2.00000
      4       1.4003      2.00000
      5       2.3656      2.00000
      6       3.8116      2.00000
      7       3.9475      2.00000
      8       5.3178      2.00000
      9       5.4577      2.00000
     10       6.2331      2.00000
     11       8.7925     -0.00000
     12       9.6794     -0.00000
     13       9.7438     -0.00000
     14       9.9221     -0.00000
     15      11.2379     -0.00000
     16      11.4189     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9227      2.00000
      2      -3.0841      2.00000
      3      -0.8673      2.00000
      4       1.1179      2.00000
      5       2.4715      2.00000
      6       3.2391      2.00000
      7       4.7616      2.00000
      8       4.8584      2.00000
      9       5.8235      2.00000
     10       6.6178      2.01798
     11       8.2188     -0.00000
     12       8.9298     -0.00000
     13       9.8950     -0.00000
     14      10.2477     -0.00000
     15      10.6601     -0.00000
     16      11.4791     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5912      2.00000
      2      -2.7485      2.00000
      3      -1.5673      2.00000
      4       0.3702      2.00000
      5       2.7837      2.00000
      6       3.1570      2.00000
      7       4.7003      2.00000
      8       5.4006      2.00000
      9       5.8846      2.00000
     10       6.7463      2.06844
     11       7.6282     -0.00011
     12       8.4243     -0.00000
     13       9.2360     -0.00000
     14      10.1669     -0.00000
     15      11.2526     -0.00000
     16      11.4499     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0498      2.00000
      2      -2.4572      2.00000
      3      -2.1985      2.00000
      4      -0.5630      2.00000
      5       3.2835      2.00000
      6       3.5706      2.00000
      7       4.6389      2.00000
      8       5.2325      2.00000
      9       5.4300      2.00000
     10       6.8953      1.81761
     11       7.1027      0.30349
     12       8.6569     -0.00000
     13       9.0409     -0.00000
     14       9.7798     -0.00000
     15      10.7841     -0.00000
     16      11.1351     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3216      2.00000
      2      -3.3216      2.00000
      3      -1.4548      2.00000
      4      -1.4548      2.00000
      5       3.9275      2.00000
      6       3.9275      2.00000
      7       4.3626      2.00000
      8       4.3626      2.00000
      9       6.0156      2.00000
     10       6.0156      2.00000
     11       7.9373     -0.00000
     12       7.9373     -0.00000
     13       9.6947     -0.00000
     14       9.6947     -0.00000
     15      10.4300     -0.00000
     16      10.4300     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7252      2.00000
      2      -4.0664      2.00000
      3       0.2404      2.00000
      4       0.9636      2.00000
      5       3.9999      2.00000
      6       4.0411      2.00000
      7       4.0538      2.00000
      8       4.5947      2.00000
      9       4.6108      2.00000
     10       6.2440      2.00000
     11       8.3138     -0.00000
     12       9.7781     -0.00000
     13      10.4339     -0.00000
     14      10.6180     -0.00000
     15      10.8258     -0.00000
     16      10.8394     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6124      2.00000
      2      -3.9534      2.00000
      3      -0.1663      2.00000
      4       0.5411      2.00000
      5       4.1084      2.00000
      6       4.1806      2.00000
      7       4.3363      2.00000
      8       4.7378      2.00000
      9       4.9073      2.00000
     10       6.3515      2.00003
     11       8.0694     -0.00000
     12      10.0411     -0.00000
     13      10.2065     -0.00000
     14      10.2311     -0.00000
     15      10.4018     -0.00000
     16      10.6320     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2763      2.00000
      2      -3.6163      2.00000
      3      -1.0651      2.00000
      4      -0.3789      2.00000
      5       4.4285      2.00000
      6       4.5965      2.00000
      7       4.9514      2.00000
      8       5.1674      2.00000
      9       5.5239      2.00000
     10       6.6642      2.03444
     11       7.4511     -0.00785
     12       8.7167     -0.00000
     13       9.0199     -0.00000
     14       9.3013     -0.00000
     15       9.6512     -0.00000
     16       9.6543     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7247      2.00000
      2      -3.0625      2.00000
      3      -2.0621      2.00000
      4      -1.3889      2.00000
      5       4.9409      2.00000
      6       5.2759      2.00000
      7       5.7056      2.00000
      8       5.8707      2.00000
      9       6.0531      2.00000
     10       6.8865      1.85735
     11       7.0926      0.36506
     12       7.3894     -0.02213
     13       7.9038     -0.00000
     14       7.9756     -0.00000
     15       8.4709     -0.00000
     16       8.8121     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9747      2.00000
      2      -2.9747      2.00000
      3      -2.3086      2.00000
      4      -2.3086      2.00000
      5       5.5850      2.00000
      6       5.5850      2.00000
      7       6.2263      2.00000
      8       6.2263      2.00000
      9       6.6003      2.01353
     10       6.6003      2.01353
     11       6.8107      2.04998
     12       6.8107      2.04998
     13       7.4471     -0.00846
     14       7.4471     -0.00846
     15       8.0211     -0.00000
     16       8.0211     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6115      2.00000
      2      -3.9553      2.00000
      3      -0.1716      2.00000
      4       0.5450      2.00000
      5       4.1125      2.00000
      6       4.1946      2.00000
      7       4.3316      2.00000
      8       4.7501      2.00000
      9       4.8923      2.00000
     10       6.3461      2.00003
     11       8.0604     -0.00000
     12      10.0635     -0.00000
     13      10.1350     -0.00000
     14      10.2899     -0.00000
     15      10.3958     -0.00000
     16      10.6577     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4999      2.00000
      2      -3.8433      2.00000
      3      -0.4348      2.00000
      4       0.2733      2.00000
      5       3.6170      2.00000
      6       4.1855      2.00000
      7       4.2204      2.00000
      8       5.2454      2.00000
      9       5.7809      2.00000
     10       6.4492      2.00053
     11       7.8998     -0.00000
     12       8.6396     -0.00000
     13       9.2637     -0.00000
     14      10.1648     -0.00000
     15      10.6417     -0.00000
     16      11.0586     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1680      2.00000
      2      -3.5101      2.00000
      3      -1.1370      2.00000
      4      -0.4472      2.00000
      5       3.5353      2.00000
      6       4.1226      2.00000
      7       4.5298      2.00000
      8       6.2665      2.00000
      9       6.6442      2.02654
     10       6.7050      2.05284
     11       7.2186     -0.05776
     12       7.5426     -0.00110
     13       7.7981     -0.00000
     14       9.6023     -0.00000
     15      10.5787     -0.00000
     16      11.1551     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6259      2.00000
      2      -2.9652      2.00000
      3      -2.0298      2.00000
      4      -1.3551      2.00000
      5       3.9517      2.00000
      6       4.5478      2.00000
      7       5.0153      2.00000
      8       5.8029      2.00000
      9       6.4423      2.00044
     10       6.4911      2.00149
     11       7.2641     -0.07037
     12       7.3167     -0.05247
     13       8.0194     -0.00000
     14       8.8605     -0.00000
     15       9.5112     -0.00000
     16      10.0937     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8964      2.00000
      2      -2.8964      2.00000
      3      -2.2307      2.00000
      4      -2.2307      2.00000
      5       4.7327      2.00000
      6       4.7327      2.00000
      7       5.2620      2.00000
      8       5.2620      2.00000
      9       5.8260      2.00000
     10       5.8260      2.00000
     11       7.8645     -0.00000
     12       7.8645     -0.00000
     13       8.5158     -0.00000
     14       8.5158     -0.00000
     15       9.0038     -0.00000
     16       9.0038     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2753      2.00000
      2      -3.6208      2.00000
      3      -1.0727      2.00000
      4      -0.3742      2.00000
      5       4.4360      2.00000
      6       4.6117      2.00000
      7       4.9624      2.00000
      8       5.1678      2.00000
      9       5.5150      2.00000
     10       6.6534      2.03002
     11       7.4381     -0.00997
     12       8.7112     -0.00000
     13       9.0219     -0.00000
     14       9.3075     -0.00000
     15       9.6725     -0.00000
     16       9.6758     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1679      2.00000
      2      -3.5127      2.00000
      3      -1.1421      2.00000
      4      -0.4439      2.00000
      5       3.5451      2.00000
      6       4.1190      2.00000
      7       4.5332      2.00000
      8       6.2670      2.00000
      9       6.6479      2.02790
     10       6.6998      2.05049
     11       7.2196     -0.05856
     12       7.5412     -0.00113
     13       7.7958     -0.00000
     14       9.6189     -0.00000
     15      10.5690     -0.00000
     16      11.1782     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8506      2.00000
      2      -3.1933      2.00000
      3      -1.4259      2.00000
      4      -0.7328      2.00000
      5       2.8390      2.00000
      6       3.4213      2.00000
      7       4.8063      2.00000
      8       5.5957      2.00000
      9       6.2786      2.00000
     10       6.8727      1.91171
     11       7.1047      0.29212
     12       7.7180     -0.00001
     13       8.5421     -0.00000
     14       9.4039     -0.00000
     15      11.6515     -0.00000
     16      11.9956     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3423      2.00000
      2      -2.6808      2.00000
      3      -1.9884      2.00000
      4      -1.3078      2.00000
      5       2.8090      2.00000
      6       3.4039      2.00000
      7       4.3210      2.00000
      8       4.8551      2.00000
      9       5.4167      2.00000
     10       6.4715      2.00093
     11       7.5565     -0.00078
     12       8.5647     -0.00000
     13       9.3727     -0.00000
     14       9.7999     -0.00000
     15      11.3254     -0.00000
     16      11.8894     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6879      2.00000
      2      -2.6879      2.00000
      3      -2.0190      2.00000
      4      -2.0190      2.00000
      5       3.3591      2.00000
      6       3.3591      2.00000
      7       3.9602      2.00000
      8       3.9602      2.00000
      9       5.9053      2.00000
     10       5.9053      2.00000
     11       8.1252     -0.00000
     12       8.1252     -0.00000
     13      10.3552     -0.00000
     14      10.3552     -0.00000
     15      10.9177     -0.00000
     16      10.9177     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7249      2.00000
      2      -3.0708      2.00000
      3      -2.0680      2.00000
      4      -1.3827      2.00000
      5       4.9506      2.00000
      6       5.2952      2.00000
      7       5.7235      2.00000
      8       5.8535      2.00000
      9       6.0477      2.00000
     10       6.8834      1.87020
     11       7.0825      0.43140
     12       7.3852     -0.02352
     13       7.9052     -0.00000
     14       7.9765     -0.00000
     15       8.4965     -0.00000
     16       8.8376     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6268      2.00000
      2      -2.9716      2.00000
      3      -2.0352      2.00000
      4      -1.3487      2.00000
      5       3.9663      2.00000
      6       4.5399      2.00000
      7       5.0212      2.00000
      8       5.8122      2.00000
      9       6.4282      2.00030
     10       6.4924      2.00153
     11       7.2679     -0.06980
     12       7.3036     -0.05826
     13       8.0263     -0.00000
     14       8.8870     -0.00000
     15       9.5041     -0.00000
     16      10.1266     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3432      2.00000
      2      -2.6846      2.00000
      3      -1.9917      2.00000
      4      -1.3028      2.00000
      5       2.8164      2.00000
      6       3.3976      2.00000
      7       4.3255      2.00000
      8       4.8570      2.00000
      9       5.4193      2.00000
     10       6.4610      2.00072
     11       7.5496     -0.00092
     12       8.5724     -0.00000
     13       9.3799     -0.00000
     14       9.8134     -0.00000
     15      11.3201     -0.00000
     16      11.9155     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9148      2.00000
      2      -2.2494      2.00000
      3      -2.0915      2.00000
      4      -1.4052      2.00000
      5       2.2490      2.00000
      6       2.8344      2.00000
      7       3.1496      2.00000
      8       3.7498      2.00000
      9       5.6977      2.00000
     10       6.3565      2.00004
     11       7.9209     -0.00000
     12       8.6070     -0.00000
     13      10.8675     -0.00000
     14      11.4423     -0.00000
     15      11.4840     -0.00000
     16      12.1774     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4392      2.00000
      2      -2.4392      2.00000
      3      -1.7633      2.00000
      4      -1.7633      2.00000
      5       2.3971      2.00000
      6       2.3971      2.00000
      7       2.9926      2.00000
      8       2.9926      2.00000
      9       6.0753      2.00000
     10       6.0753      2.00000
     11       8.3218     -0.00000
     12       8.3218     -0.00000
     13      11.5658     -0.00000
     14      11.5658     -0.00000
     15      12.0578     -0.00000
     16      12.0578     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0431      2.00000
      2      -2.9108      2.00000
      3      -2.3782      2.00000
      4      -2.2435      2.00000
      5       5.5362      2.00000
      6       5.6403      2.00000
      7       6.1461      2.00000
      8       6.3132      2.00001
      9       6.6082      2.01543
     10       6.6489      2.02830
     11       6.7167      2.05804
     12       6.8876      1.85223
     13       7.4177     -0.01420
     14       7.4639     -0.00615
     15       7.9803     -0.00000
     16       8.0847     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9628      2.00000
      2      -2.8354      2.00000
      3      -2.2965      2.00000
      4      -2.1667      2.00000
      5       4.6891      2.00000
      6       4.8042      2.00000
      7       5.2206      2.00000
      8       5.2910      2.00000
      9       5.7972      2.00000
     10       5.8513      2.00000
     11       7.8285     -0.00000
     12       7.8912     -0.00000
     13       8.4950     -0.00000
     14       8.5432     -0.00000
     15       8.9879     -0.00000
     16       9.0744     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -2.6356      2.00000
      3      -2.0744      2.00000
      4      -1.9624      2.00000
      5       3.3181      2.00000
      6       3.4182      2.00000
      7       3.9056      2.00000
      8       4.0051      2.00000
      9       5.8596      2.00000
     10       5.9412      2.00000
     11       8.0853     -0.00000
     12       8.1716     -0.00000
     13      10.3220     -0.00000
     14      10.3890     -0.00000
     15      10.9077     -0.00000
     16      10.9791     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4753      2.00000
      2      -2.4061      2.00000
      3      -1.7977      2.00000
      4      -1.7266      2.00000
      5       2.3692      2.00000
      6       2.4335      2.00000
      7       2.9560      2.00000
      8       3.0214      2.00000
      9       6.0469      2.00000
     10       6.0971      2.00000
     11       8.2988     -0.00000
     12       8.3522     -0.00000
     13      11.5533     -0.00000
     14      11.6036     -0.00000
     15      12.0395     -0.00000
     16      12.0726     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3198      2.00000
      2      -2.3198      2.00000
      3      -1.6373      2.00000
      4      -1.6373      2.00000
      5       2.0395      2.00000
      6       2.0395      2.00000
      7       2.6237      2.00000
      8       2.6237      2.00000
      9       6.1528      2.00000
     10       6.1528      2.00000
     11       8.4136     -0.00000
     12       8.4136     -0.00000
     13      11.2891     -0.00000
     14      11.2891     -0.00000
     15      12.8262      0.00000
     16      12.8262      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7317      2.00000
      2      -3.0616      2.00000
      3      -2.0578      2.00000
      4      -1.3965      2.00000
      5       4.9259      2.00000
      6       5.2879      2.00000
      7       5.7220      2.00000
      8       5.8626      2.00000
      9       6.0608      2.00000
     10       6.9110      1.73668
     11       7.1067      0.28035
     12       7.3971     -0.01971
     13       7.9243     -0.00000
     14       7.9614     -0.00000
     15       8.4782     -0.00000
     16       8.7939     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6335      2.00000
      2      -2.9626      2.00000
      3      -2.0258      2.00000
      4      -1.3616      2.00000
      5       3.9607      2.00000
      6       4.5482      2.00000
      7       4.9968      2.00000
      8       5.8261      2.00000
      9       6.4557      2.00063
     10       6.4773      2.00107
     11       7.2549     -0.07091
     12       7.3327     -0.04505
     13       8.0454     -0.00000
     14       8.8456     -0.00000
     15       9.5179     -0.00000
     16      10.1097     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3494      2.00000
      2      -2.6763      2.00000
      3      -1.9847      2.00000
      4      -1.3124      2.00000
      5       2.8138      2.00000
      6       3.4016      2.00000
      7       4.3352      2.00000
      8       4.8426      2.00000
      9       5.3985      2.00000
     10       6.4833      2.00124
     11       7.5761     -0.00047
     12       8.5518     -0.00000
     13       9.3600     -0.00000
     14       9.8297     -0.00000
     15      11.3301     -0.00000
     16      11.9038     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9197      2.00000
      2      -2.2427      2.00000
      3      -2.0891      2.00000
      4      -1.4085      2.00000
      5       2.2511      2.00000
      6       2.8316      2.00000
      7       3.1591      2.00000
      8       3.7365      2.00000
      9       5.6820      2.00000
     10       6.3650      2.00005
     11       7.9412     -0.00000
     12       8.5979     -0.00000
     13      10.8499     -0.00000
     14      11.4632     -0.00000
     15      11.4928     -0.00000
     16      12.2104     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4415      2.00000
      2      -2.4415      2.00000
      3      -1.7603      2.00000
      4      -1.7603      2.00000
      5       2.4039      2.00000
      6       2.4039      2.00000
      7       2.9831      2.00000
      8       2.9831      2.00000
      9       6.0694      2.00000
     10       6.0694      2.00000
     11       8.3303     -0.00000
     12       8.3303     -0.00000
     13      11.5884     -0.00000
     14      11.5884     -0.00000
     15      12.0420     -0.00000
     16      12.0420     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2800      2.00000
      2      -3.6145      2.00000
      3      -1.0623      2.00000
      4      -0.3884      2.00000
      5       4.4190      2.00000
      6       4.6069      2.00000
      7       4.9564      2.00000
      8       5.1739      2.00000
      9       5.5262      2.00000
     10       6.6729      2.03820
     11       7.4688     -0.00558
     12       8.7248     -0.00000
     13       9.0385     -0.00000
     14       9.2902     -0.00000
     15       9.6341     -0.00000
     16       9.6522     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1725      2.00000
      2      -3.5065      2.00000
      3      -1.1333      2.00000
      4      -0.4561      2.00000
      5       3.5436      2.00000
      6       4.1216      2.00000
      7       4.5165      2.00000
      8       6.2602      2.00000
      9       6.6611      2.03315
     10       6.7171      2.05823
     11       7.2369     -0.06794
     12       7.5660     -0.00061
     13       7.7772     -0.00000
     14       9.5831     -0.00000
     15      10.5803     -0.00000
     16      11.1637     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8549      2.00000
      2      -3.1875      2.00000
      3      -1.4213      2.00000
      4      -0.7391      2.00000
      5       2.8428      2.00000
      6       3.4165      2.00000
      7       4.7900      2.00000
      8       5.6117      2.00000
      9       6.2576      2.00000
     10       6.8891      1.84598
     11       7.1249      0.18563
     12       7.7019     -0.00001
     13       8.5648     -0.00000
     14       9.3821     -0.00000
     15      11.6479     -0.00000
     16      12.0102     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3461      2.00000
      2      -2.6757      2.00000
      3      -1.9884      2.00000
      4      -1.3079      2.00000
      5       2.8179      2.00000
      6       3.3919      2.00000
      7       4.3330      2.00000
      8       4.8397      2.00000
      9       5.4025      2.00000
     10       6.4738      2.00098
     11       7.5731     -0.00051
     12       8.5611     -0.00000
     13       9.3568     -0.00000
     14       9.8234     -0.00000
     15      11.3070     -0.00000
     16      11.9131     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6905      2.00000
      2      -2.6905      2.00000
      3      -2.0155      2.00000
      4      -2.0155      2.00000
      5       3.3708      2.00000
      6       3.3708      2.00000
      7       3.9442      2.00000
      8       3.9442      2.00000
      9       5.8981      2.00000
     10       5.8981      2.00000
     11       8.1357     -0.00000
     12       8.1357     -0.00000
     13      10.3341     -0.00000
     14      10.3341     -0.00000
     15      10.9447     -0.00000
     16      10.9447     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6139      2.00000
      2      -3.9521      2.00000
      3      -0.1639      2.00000
      4       0.5342      2.00000
      5       4.1038      2.00000
      6       4.1922      2.00000
      7       4.3270      2.00000
      8       4.7531      2.00000
      9       4.9003      2.00000
     10       6.3563      2.00004
     11       8.0801     -0.00000
     12      10.0761     -0.00000
     13      10.1373     -0.00000
     14      10.2827     -0.00000
     15      10.3775     -0.00000
     16      10.6414     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5023      2.00000
      2      -3.8401      2.00000
      3      -0.4294      2.00000
      4       0.2657      2.00000
      5       3.6209      2.00000
      6       4.1804      2.00000
      7       4.2121      2.00000
      8       5.2358      2.00000
      9       5.7948      2.00000
     10       6.4590      2.00068
     11       7.9151     -0.00000
     12       8.6568     -0.00000
     13       9.2419     -0.00000
     14      10.1446     -0.00000
     15      10.6325     -0.00000
     16      11.0564     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1703      2.00000
      2      -3.5070      2.00000
      3      -1.1353      2.00000
      4      -0.4495      2.00000
      5       3.5453      2.00000
      6       4.1091      2.00000
      7       4.5217      2.00000
      8       6.2538      2.00000
      9       6.6583      2.03198
     10       6.7139      2.05685
     11       7.2365     -0.06779
     12       7.5528     -0.00085
     13       7.7769     -0.00000
     14       9.5942     -0.00000
     15      10.5613     -0.00000
     16      11.1774     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6279      2.00000
      2      -2.9625      2.00000
      3      -2.0303      2.00000
      4      -1.3543      2.00000
      5       3.9651      2.00000
      6       4.5296      2.00000
      7       5.0072      2.00000
      8       5.8210      2.00000
      9       6.4400      2.00042
     10       6.4719      2.00094
     11       7.2450     -0.07004
     12       7.3272     -0.04764
     13       8.0445     -0.00000
     14       8.8595     -0.00000
     15       9.4902     -0.00000
     16      10.1206     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8979      2.00000
      2      -2.8979      2.00000
      3      -2.2286      2.00000
      4      -2.2286      2.00000
      5       4.7466      2.00000
      6       4.7466      2.00000
      7       5.2460      2.00000
      8       5.2460      2.00000
      9       5.8183      2.00000
     10       5.8183      2.00000
     11       7.8673     -0.00000
     12       7.8673     -0.00000
     13       8.4996     -0.00000
     14       8.4996     -0.00000
     15       9.0300     -0.00000
     16       9.0300     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.646 -67.095   0.004   0.000  -0.000   0.006   0.000  -0.000
-67.095 115.969  -0.006  -0.000   0.000  -0.009  -0.000   0.000
  0.004  -0.006   9.164  -0.000  -0.000  14.593  -0.000  -0.000
  0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.592  -0.000
 -0.000   0.000  -0.000  -0.000   9.164  -0.000  -0.000  14.593
  0.006  -0.009  14.593  -0.000  -0.000  23.248  -0.000  -0.000
  0.000  -0.000  -0.000  14.592  -0.000  -0.000  23.247  -0.000
 -0.000   0.000  -0.000  -0.000  14.593  -0.000  -0.000  23.248
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.012   0.000   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006   0.005   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.012   0.005   2.590  -0.005  -0.000  -0.653   0.003   0.000   0.000   0.001  -0.001   0.000  -0.001
  0.000   0.000  -0.005   2.587   0.000   0.003  -0.648   0.000  -0.000   0.009   0.001   0.000  -0.001
  0.000   0.000   0.000  -0.000   2.590   0.000   0.000  -0.652   0.010   0.000   0.000  -0.001   0.000
  0.003  -0.001  -0.653   0.003   0.000   0.194  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.003  -0.648   0.000  -0.001   0.193   0.000   0.000  -0.002  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.652   0.000   0.000   0.194  -0.003   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.010  -0.000   0.000  -0.003   0.023   0.000   0.000  -0.002   0.000
 -0.000  -0.000   0.001   0.009   0.000  -0.000  -0.002   0.000   0.000   0.005   0.003  -0.000  -0.000
 -0.001   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0111: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0347
    STRESS:  cpu time    0.1095: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.92781    -7.92781    -7.92781
  Ewald    -218.80687  -218.77566  -219.36050    -0.00000    -0.25601    -0.00000
  Hartree     6.98365     6.96869     7.01632    -0.00000    -0.03060    -0.00000
  E(xc)     -80.00077   -79.99969   -80.02165    -0.00000    -0.00474    -0.00000
  Local     -96.28503   -96.30007   -96.46243    -0.00000     0.19445    -0.00000
  n-local   330.08100   330.08125   330.35506    -0.40859     0.03324    -1.81524
  augment   -68.27636   -68.27237   -68.35624     0.00000    -0.01918    -0.00000
  Kinetic   134.18409   134.13847   134.45809     0.73082     0.09928    -0.05936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04809    -0.08718    -0.29915     0.00000     0.01643     0.00000
  in kB      -0.64060    -1.16127    -3.98467     0.00000     0.21886     0.00000
  external pressure =       -1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.29
      direct lattice vectors                 reciprocal lattice vectors
     4.394854591  0.000000000  0.000000000     0.227538814  0.000000000  0.000000000
     0.000000000  4.376640167 -0.450735247     0.000000000  0.226155277 -0.022629099
     0.000000000  0.619347972  6.189765310     0.000000000  0.016468501  0.159909176

  length of vectors
     4.394854591  4.399788792  6.220674120     0.227538814  0.227284591  0.160754956


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E-13 0.975E+00 0.308E+00   -.398E-14 -.147E+01 -.324E+00   0.000E+00 0.478E+00 0.812E-02   0.122E-14 0.442E-05 0.865E-04
   -.181E-13 -.491E+00 0.459E+00   0.487E-14 0.522E+00 -.529E+00   0.000E+00 0.362E-01 0.547E-01   -.896E-15 -.739E-04 0.818E-04
   -.307E-13 0.491E+00 -.459E+00   0.684E-14 -.522E+00 0.529E+00   0.000E+00 -.362E-01 -.547E-01   0.129E-14 0.739E-04 -.818E-04
   -.183E-13 -.975E+00 -.308E+00   -.752E-14 0.147E+01 0.324E+00   0.000E+00 -.478E+00 -.812E-02   -.828E-15 -.442E-05 -.865E-04
 -----------------------------------------------------------------------------------------------
   -.975E-13 0.154E-05 0.153E-04   0.216E-15 0.888E-15 -.167E-15   0.000E+00 0.000E+00 0.000E+00   0.787E-15 -.530E-12 -.556E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29614      3.70484      4.31157         0.000000     -0.015280     -0.007216
      1.09871      1.49228      4.53915         0.000000      0.067103     -0.015109
      3.29614      3.50370      1.19988         0.000000     -0.067103      0.015109
      1.09871      1.29115      1.42746         0.000000      0.015280      0.007216
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37769459 eV

  energy  without entropy=      -16.38418303  energy(sigma->0) =      -16.37985740
 
 d Force =-0.2070344E-03[-0.431E-03, 0.174E-04]  d Energy = 0.3886507E-03-0.596E-03
 d Force = 0.3744528E-01[ 0.362E-01, 0.387E-01]  d Ewald  = 0.4382272E+00-0.401E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0030
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0168
     LOOP+:  cpu time    4.4676: real time    4.5310


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0067
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.8903: real time    0.8958
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9049: real time    0.9142

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.5146841E-03  (-0.1311593E-02)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1822275 magnetization 

 Broyden mixing:
  rms(total) = 0.32495E-02    rms(broyden)= 0.32492E-02
  rms(prec ) = 0.58099E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93775978
  Ewald energy   TEWEN  =      -657.20836578
  -Hartree energ DENC   =       -20.98298428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52086378
  PAW double counting   =      1134.26515763     -918.63622043
  entropy T*S    EENTRO =         0.00667140
  eigenvalues    EBANDS =        37.83337262
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37820884 eV

  energy without entropy =      -16.38488024  energy(sigma->0) =      -16.38043264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9420: real time    0.9429
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9558: real time    0.9661

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) :-0.1640686E-04  (-0.4844801E-04)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1819359 magnetization 

 Broyden mixing:
  rms(total) = 0.20403E-02    rms(broyden)= 0.20403E-02
  rms(prec ) = 0.35575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3260
  1.3260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93775978
  Ewald energy   TEWEN  =      -657.20836578
  -Hartree energ DENC   =       -20.96330767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51821016
  PAW double counting   =      1135.01685506     -919.38823373
  entropy T*S    EENTRO =         0.00667476
  eigenvalues    EBANDS =        37.81133850
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37822525 eV

  energy without entropy =      -16.38490001  energy(sigma->0) =      -16.38045017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0104: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8149: real time    0.8163
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8368: real time    0.8386

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1346780E-04  (-0.2146378E-05)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1824016 magnetization 

 Broyden mixing:
  rms(total) = 0.55457E-03    rms(broyden)= 0.55456E-03
  rms(prec ) = 0.10369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5431
  1.0179  2.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93775978
  Ewald energy   TEWEN  =      -657.20836578
  -Hartree energ DENC   =       -20.94333740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51485424
  PAW double counting   =      1136.29739537     -920.66913800
  entropy T*S    EENTRO =         0.00667800
  eigenvalues    EBANDS =        37.78838648
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37821178 eV

  energy without entropy =      -16.38488979  energy(sigma->0) =      -16.38043778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6558: real time    0.6606
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0093: real time    0.0094
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6700: real time    0.6845

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3619850E-06  (-0.4310986E-06)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1826401 magnetization 

 Broyden mixing:
  rms(total) = 0.31551E-03    rms(broyden)= 0.31551E-03
  rms(prec ) = 0.34349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1403
  1.0215  2.6997  2.6997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93775978
  Ewald energy   TEWEN  =      -657.20836578
  -Hartree energ DENC   =       -20.93578663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51342680
  PAW double counting   =      1136.61184332     -920.98407047
  entropy T*S    EENTRO =         0.00667934
  eigenvalues    EBANDS =        37.77989183
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37821142 eV

  energy without entropy =      -16.38489076  energy(sigma->0) =      -16.38043787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0101
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5812: real time    0.5825
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5859: real time    0.5952

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3217565E-07  (-0.4477327E-07)
 number of electron      19.9999999 magnetization 
 augmentation part       -3.1826401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93775978
  Ewald energy   TEWEN  =      -657.20836578
  -Hartree energ DENC   =       -20.93578965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51325604
  PAW double counting   =      1136.18120132     -920.55403387
  entropy T*S    EENTRO =         0.00667954
  eigenvalues    EBANDS =        37.78032925
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37821145 eV

  energy without entropy =      -16.38489099  energy(sigma->0) =      -16.38043796


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8862       2 -85.8897       3 -85.8897       4 -85.8862
 
 
 
 E-fermi :   7.0260     XC(G=0):  -9.5942     alpha+bet :-11.9197


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2832      2.00000
      2      -2.8912      2.00000
      3      -0.3422      2.00000
      4       1.5278      2.00000
      5       2.4650      2.00000
      6       3.5450      2.00000
      7       3.5622      2.00000
      8       5.4276      2.00000
      9       5.4445      2.00000
     10       5.4684      2.00000
     11       9.2557     -0.00000
     12      10.2993     -0.00000
     13      10.3049     -0.00000
     14      10.3180     -0.00000
     15      11.8326     -0.00000
     16      11.8647     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1706      2.00000
      2      -2.7769      2.00000
      3      -0.7430      2.00000
      4       1.6355      2.00000
      5       1.9517      2.00000
      6       3.6933      2.00000
      7       3.8228      2.00000
      8       5.2450      2.00000
      9       5.5800      2.00000
     10       5.8742      2.00000
     11       9.5258     -0.00000
     12       9.6641     -0.00000
     13       9.7606     -0.00000
     14      10.4113     -0.00000
     15      11.5354     -0.00000
     16      11.6980     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8349      2.00000
      2      -2.4355      2.00000
      3      -1.6339      2.00000
      4       0.9227      2.00000
      5       1.9534      2.00000
      6       4.1029      2.00000
      7       4.4395      2.00000
      8       4.6682      2.00000
      9       6.0139      2.00000
     10       6.6930      2.04020
     11       8.2019     -0.00000
     12       8.4462     -0.00000
     13      10.2086     -0.00000
     14      10.7357     -0.00000
     15      10.7585     -0.00000
     16      11.0374     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2842      2.00000
      2      -2.6260      2.00000
      3      -1.8727      2.00000
      4      -0.1489      2.00000
      5       2.4653      2.00000
      6       3.9090      2.00000
      7       4.7825      2.00000
      8       5.2115      2.00000
      9       6.7208      2.05295
     10       6.8763      1.95112
     11       7.2226     -0.04661
     12       7.5815     -0.00061
     13       8.8711     -0.00000
     14       9.6193     -0.00000
     15      11.2550     -0.00000
     16      11.9585     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5358      2.00000
      2      -3.5358      2.00000
      3      -1.1014      2.00000
      4      -1.1014      2.00000
      5       3.1379      2.00000
      6       3.1379      2.00000
      7       5.7066      2.00000
      8       5.7066      2.00000
      9       6.1459      2.00000
     10       6.1459      2.00000
     11       7.6775     -0.00004
     12       7.6775     -0.00004
     13       8.5572     -0.00000
     14       8.5572     -0.00000
     15      11.9194     -0.00000
     16      11.9194     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1708      2.00000
      2      -2.7771      2.00000
      3      -0.7433      2.00000
      4       1.6353      2.00000
      5       1.9518      2.00000
      6       3.6842      2.00000
      7       3.8330      2.00000
      8       5.2453      2.00000
      9       5.5887      2.00000
     10       5.8667      2.00000
     11       9.5521     -0.00000
     12       9.6020     -0.00000
     13       9.7979     -0.00000
     14      10.4110     -0.00000
     15      11.5464     -0.00000
     16      11.6519     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0594      2.00000
      2      -2.6636      2.00000
      3      -1.0060      2.00000
      4       1.6496      2.00000
      5       1.7406      2.00000
      6       3.1175      2.00000
      7       4.7370      2.00000
      8       5.0495      2.00000
      9       5.0785      2.00000
     10       6.8044      2.06602
     11       8.1033     -0.00000
     12      10.1308     -0.00000
     13      10.2442     -0.00000
     14      10.5172     -0.00000
     15      10.5365     -0.00000
     16      11.0733     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7279      2.00000
      2      -2.3254      2.00000
      3      -1.7053      2.00000
      4       0.8603      2.00000
      5       2.0508      2.00000
      6       3.0328      2.00000
      7       4.5926      2.00000
      8       5.0310      2.00000
      9       5.7660      2.00000
     10       6.6192      2.01432
     11       7.9228     -0.00000
     12       8.7853     -0.00000
     13      10.0369     -0.00000
     14      10.7614     -0.00000
     15      10.8319     -0.00000
     16      11.3308     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1866      2.00000
      2      -2.5947      2.00000
      3      -1.7700      2.00000
      4      -0.1054      2.00000
      5       2.5474      2.00000
      6       3.4454      2.00000
      7       3.9137      2.00000
      8       5.3002      2.00000
      9       5.5143      2.00000
     10       6.7822      2.07091
     11       7.4525     -0.01017
     12       8.9471     -0.00000
     13       9.0038     -0.00000
     14      10.9272     -0.00000
     15      11.1459     -0.00000
     16      11.3212     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4587      2.00000
      2      -3.4587      2.00000
      3      -1.0160      2.00000
      4      -1.0160      2.00000
      5       3.1920      2.00000
      6       3.1920      2.00000
      7       4.2280      2.00000
      8       4.2280      2.00000
      9       6.3479      2.00002
     10       6.3479      2.00002
     11       7.8279     -0.00000
     12       7.8279     -0.00000
     13      10.0643     -0.00000
     14      10.0643     -0.00000
     15      11.4720     -0.00000
     16      11.4720     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8358      2.00000
      2      -2.4365      2.00000
      3      -1.6339      2.00000
      4       0.9229      2.00000
      5       1.9528      2.00000
      6       4.0986      2.00000
      7       4.4488      2.00000
      8       4.6684      2.00000
      9       6.0175      2.00000
     10       6.6927      2.04006
     11       8.2015     -0.00000
     12       8.4487     -0.00000
     13      10.2081     -0.00000
     14      10.7342     -0.00000
     15      10.7583     -0.00000
     16      11.0377     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7286      2.00000
      2      -2.3261      2.00000
      3      -1.7052      2.00000
      4       0.8606      2.00000
      5       2.0504      2.00000
      6       3.0333      2.00000
      7       4.5928      2.00000
      8       5.0329      2.00000
      9       5.7692      2.00000
     10       6.6183      2.01409
     11       7.9262     -0.00000
     12       8.7839     -0.00000
     13      10.0367     -0.00000
     14      10.7565     -0.00000
     15      10.8308     -0.00000
     16      11.3320     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4119      2.00000
      2      -1.9994      2.00000
      3      -1.9920      2.00000
      4       0.5717      2.00000
      5       2.3317      2.00000
      6       2.3352      2.00000
      7       4.3169      2.00000
      8       4.3439      2.00000
      9       5.0890      2.00000
     10       7.2506     -0.06727
     11       7.2635     -0.07047
     12       9.4478     -0.00000
     13      10.0860     -0.00000
     14      11.0984     -0.00000
     15      11.1241     -0.00000
     16      12.2493     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9048      2.00000
      2      -2.5548      2.00000
      3      -1.4719      2.00000
      4      -0.0351      2.00000
      5       2.2999      2.00000
      6       2.7806      2.00000
      7       3.8110      2.00000
      8       3.8929      2.00000
      9       4.3349      2.00000
     10       5.9504      2.00000
     11       8.5959     -0.00000
     12       9.9498     -0.00000
     13      10.7798     -0.00000
     14      10.8069     -0.00000
     15      11.0678     -0.00000
     16      11.6335     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2523      2.00000
      2      -3.2523      2.00000
      3      -0.7841      2.00000
      4      -0.7841      2.00000
      5       2.8469      2.00000
      6       2.8469      2.00000
      7       3.3318      2.00000
      8       3.3318      2.00000
      9       4.9419      2.00000
     10       4.9419      2.00000
     11       9.7734     -0.00000
     12       9.7734     -0.00000
     13      10.3229     -0.00000
     14      10.3229     -0.00000
     15      11.9647     -0.00000
     16      11.9647     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2869      2.00000
      2      -2.6243      2.00000
      3      -1.8757      2.00000
      4      -0.1468      2.00000
      5       2.4636      2.00000
      6       3.9101      2.00000
      7       4.7787      2.00000
      8       5.2229      2.00000
      9       6.7193      2.05227
     10       6.8754      1.95383
     11       7.2286     -0.05285
     12       7.5890     -0.00051
     13       8.8681     -0.00000
     14       9.6226     -0.00000
     15      11.2485     -0.00000
     16      11.8782     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1891      2.00000
      2      -2.5930      2.00000
      3      -1.7728      2.00000
      4      -0.1033      2.00000
      5       2.5458      2.00000
      6       3.4457      2.00000
      7       3.9147      2.00000
      8       5.3048      2.00000
      9       5.5155      2.00000
     10       6.7821      2.07091
     11       7.4585     -0.00914
     12       8.9493     -0.00000
     13       9.0039     -0.00000
     14      10.9190     -0.00000
     15      11.1491     -0.00000
     16      11.3144     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9065      2.00000
      2      -2.5534      2.00000
      3      -1.4738      2.00000
      4      -0.0333      2.00000
      5       2.2994      2.00000
      6       2.7796      2.00000
      7       3.8129      2.00000
      8       3.8937      2.00000
      9       4.3343      2.00000
     10       5.9527      2.00000
     11       8.5973     -0.00000
     12       9.9481     -0.00000
     13      10.7818     -0.00000
     14      10.8089     -0.00000
     15      11.0648     -0.00000
     16      11.6369     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4798      2.00000
      2      -2.6574      2.00000
      3      -1.0163      2.00000
      4      -0.1211      2.00000
      5       1.7374      2.00000
      6       2.6343      2.00000
      7       3.1212      2.00000
      8       3.7441      2.00000
      9       3.7702      2.00000
     10       4.7345      2.00000
     11       9.4556     -0.00000
     12      10.1149     -0.00000
     13      10.2517     -0.00000
     14      11.8896     -0.00000
     15      11.9123     -0.00000
     16      12.4328     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0059      2.00000
      2      -3.0059      2.00000
      3      -0.4989      2.00000
      4      -0.4989      2.00000
      5       1.8844      2.00000
      6       1.8844      2.00000
      7       3.4868      2.00000
      8       3.4868      2.00000
      9       3.9307      2.00000
     10       3.9307      2.00000
     11       9.5288     -0.00000
     12       9.5288     -0.00000
     13      11.4980     -0.00000
     14      11.4980     -0.00000
     15      12.2538     -0.00000
     16      12.2538     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6046      2.00000
      2      -3.4678      2.00000
      3      -1.1764      2.00000
      4      -1.0271      2.00000
      5       3.0873      2.00000
      6       3.1877      2.00000
      7       5.6292      2.00000
      8       5.8009      2.00000
      9       6.1183      2.00000
     10       6.1713      2.00000
     11       7.5883     -0.00052
     12       7.7769     -0.00000
     13       8.5370     -0.00000
     14       8.5743     -0.00000
     15      11.8263     -0.00000
     16      11.9416     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5248      2.00000
      2      -3.3933      2.00000
      3      -1.0886      2.00000
      4      -0.9441      2.00000
      5       3.1441      2.00000
      6       3.2393      2.00000
      7       4.1703      2.00000
      8       4.2904      2.00000
      9       6.2838      2.00000
     10       6.4187      2.00015
     11       7.7828     -0.00000
     12       7.8769     -0.00000
     13      10.0273     -0.00000
     14      10.1071     -0.00000
     15      11.4063     -0.00000
     16      11.5008     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3089      2.00000
      2      -3.1959      2.00000
      3      -0.8473      2.00000
      4      -0.7210      2.00000
      5       2.7960      2.00000
      6       2.8998      2.00000
      7       3.2924      2.00000
      8       3.3708      2.00000
      9       4.8847      2.00000
     10       5.0012      2.00000
     11       9.7393     -0.00000
     12       9.8132     -0.00000
     13      10.2837     -0.00000
     14      10.3594     -0.00000
     15      11.9388     -0.00000
     16      11.9978     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0415      2.00000
      2      -2.9703      2.00000
      3      -0.5400      2.00000
      4      -0.4577      2.00000
      5       1.8514      2.00000
      6       1.9178      2.00000
      7       3.4637      2.00000
      8       3.5099      2.00000
      9       3.8923      2.00000
     10       3.9693      2.00000
     11       9.5064     -0.00000
     12       9.5509     -0.00000
     13      11.4810     -0.00000
     14      11.5178     -0.00000
     15      12.2286     -0.00000
     16      12.2799     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8868      2.00000
      2      -2.8868      2.00000
      3      -0.3566      2.00000
      4      -0.3566      2.00000
      5       1.5260      2.00000
      6       1.5260      2.00000
      7       3.5375      2.00000
      8       3.5375      2.00000
      9       3.5619      2.00000
     10       3.5619      2.00000
     11       9.2431     -0.00000
     12       9.2431     -0.00000
     13      12.2922     -0.00000
     14      12.2922     -0.00000
     15      12.3089     -0.00000
     16      12.3089     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1396      2.00000
      2      -3.2990      2.00000
      3      -0.1928      2.00000
      4       1.8891      2.00000
      5       2.2692      2.00000
      6       3.6788      2.00000
      7       3.6817      2.00000
      8       5.1743      2.00000
      9       5.1846      2.00000
     10       6.4001      2.00009
     11       8.7120     -0.00000
     12       9.3884     -0.00000
     13      10.4450     -0.00000
     14      10.4562     -0.00000
     15      11.2872     -0.00000
     16      11.9994     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0270      2.00000
      2      -3.1853      2.00000
      3      -0.5950      2.00000
      4       1.4252      2.00000
      5       2.3774      2.00000
      6       3.8191      2.00000
      7       3.9581      2.00000
      8       5.3191      2.00000
      9       5.4725      2.00000
     10       6.2457      2.00000
     11       8.8126     -0.00000
     12       9.6630     -0.00000
     13       9.8215     -0.00000
     14       9.8921     -0.00000
     15      11.2529     -0.00000
     16      11.4795     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6912      2.00000
      2      -2.8459      2.00000
      3      -1.4878      2.00000
      4       0.4529      2.00000
      5       2.6970      2.00000
      6       4.2315      2.00000
      7       4.5767      2.00000
      8       5.3886      2.00000
      9       5.7498      2.00000
     10       6.4593      2.00046
     11       8.3389     -0.00000
     12       8.5478     -0.00000
     13       9.1987     -0.00000
     14       9.9243     -0.00000
     15      10.3859     -0.00000
     16      11.1426     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1402      2.00000
      2      -2.4810      2.00000
      3      -2.2875      2.00000
      4      -0.5880      2.00000
      5       3.2121      2.00000
      6       4.6505      2.00000
      7       4.9294      2.00000
      8       5.3489      2.00000
      9       6.4507      2.00037
     10       7.0125      1.11373
     11       7.2304     -0.05451
     12       7.3551     -0.04193
     13       8.5836     -0.00000
     14       9.2240     -0.00000
     15       9.7047     -0.00000
     16      11.1920     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3914      2.00000
      2      -3.3914      2.00000
      3      -1.5245      2.00000
      4      -1.5245      2.00000
      5       3.8887      2.00000
      6       3.8887      2.00000
      7       5.8430      2.00000
      8       5.8430      2.00000
      9       6.2821      2.00000
     10       6.2821      2.00000
     11       7.3993     -0.02402
     12       7.3993     -0.02402
     13       8.1674     -0.00000
     14       8.1674     -0.00000
     15      10.3956     -0.00000
     16      10.3956     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0266      2.00000
      2      -3.1868      2.00000
      3      -0.5970      2.00000
      4       1.4301      2.00000
      5       2.3798      2.00000
      6       3.8187      2.00000
      7       3.9614      2.00000
      8       5.3265      2.00000
      9       5.4572      2.00000
     10       6.2452      2.00000
     11       8.8084     -0.00000
     12       9.6874     -0.00000
     13       9.7486     -0.00000
     14       9.9374     -0.00000
     15      11.2716     -0.00000
     16      11.4464     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9151      2.00000
      2      -3.0740      2.00000
      3      -0.8597      2.00000
      4       1.1433      2.00000
      5       2.4856      2.00000
      6       3.2461      2.00000
      7       4.7806      2.00000
      8       4.8731      2.00000
      9       5.8183      2.00000
     10       6.6311      2.01736
     11       8.2250     -0.00000
     12       8.9430     -0.00000
     13       9.9312     -0.00000
     14      10.2623     -0.00000
     15      10.6763     -0.00000
     16      11.4933     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5835      2.00000
      2      -2.7382      2.00000
      3      -1.5594      2.00000
      4       0.3882      2.00000
      5       2.7977      2.00000
      6       3.1627      2.00000
      7       4.7305      2.00000
      8       5.3996      2.00000
      9       5.9062      2.00000
     10       6.7512      2.06535
     11       7.6339     -0.00015
     12       8.4624     -0.00000
     13       9.2487     -0.00000
     14      10.1930     -0.00000
     15      11.2572     -0.00000
     16      11.4580     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0421      2.00000
      2      -2.4494      2.00000
      3      -2.1878      2.00000
      4      -0.5493      2.00000
      5       3.2971      2.00000
      6       3.5762      2.00000
      7       4.6532      2.00000
      8       5.2579      2.00000
      9       5.4339      2.00000
     10       6.9201      1.77144
     11       7.1388      0.19358
     12       8.6599     -0.00000
     13       9.0654     -0.00000
     14       9.7988     -0.00000
     15      10.7857     -0.00000
     16      11.1583     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3139      2.00000
      2      -3.3139      2.00000
      3      -1.4430      2.00000
      4      -1.4430      2.00000
      5       3.9420      2.00000
      6       3.9420      2.00000
      7       4.3649      2.00000
      8       4.3649      2.00000
      9       6.0494      2.00000
     10       6.0494      2.00000
     11       7.9635     -0.00000
     12       7.9635     -0.00000
     13       9.6957     -0.00000
     14       9.6957     -0.00000
     15      10.4507     -0.00000
     16      10.4507     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6910      2.00000
      2      -2.8495      2.00000
      3      -1.4901      2.00000
      4       0.4592      2.00000
      5       2.7015      2.00000
      6       4.2341      2.00000
      7       4.5798      2.00000
      8       5.3782      2.00000
      9       5.7506      2.00000
     10       6.4584      2.00045
     11       8.3353     -0.00000
     12       8.5486     -0.00000
     13       9.1871     -0.00000
     14       9.9265     -0.00000
     15      10.3979     -0.00000
     16      11.1534     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5837      2.00000
      2      -2.7402      2.00000
      3      -1.5609      2.00000
      4       0.3927      2.00000
      5       2.7998      2.00000
      6       3.1661      2.00000
      7       4.7227      2.00000
      8       5.3954      2.00000
      9       5.9101      2.00000
     10       6.7507      2.06521
     11       7.6393     -0.00013
     12       8.4602     -0.00000
     13       9.2436     -0.00000
     14      10.1853     -0.00000
     15      11.2723     -0.00000
     16      11.4487     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2670      2.00000
      2      -2.4169      2.00000
      3      -1.8468      2.00000
      4       0.1025      2.00000
      5       2.4623      2.00000
      6       3.0865      2.00000
      7       4.0362      2.00000
      8       5.1408      2.00000
      9       5.2236      2.00000
     10       6.9350      1.68881
     11       7.3949     -0.02555
     12       9.1368     -0.00000
     13       9.5388     -0.00000
     14      10.6223     -0.00000
     15      11.2656     -0.00000
     16      11.7657     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7596      2.00000
      2      -2.4092      2.00000
      3      -1.8965      2.00000
      4      -0.4899      2.00000
      5       2.4312      2.00000
      6       3.5312      2.00000
      7       3.9488      2.00000
      8       4.0269      2.00000
      9       4.7027      2.00000
     10       5.6448      2.00000
     11       8.7239     -0.00000
     12       9.9829     -0.00000
     13      10.3936     -0.00000
     14      10.5682     -0.00000
     15      10.9429     -0.00000
     16      11.2857     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1068      2.00000
      2      -3.1068      2.00000
      3      -1.2210      2.00000
      4      -1.2210      2.00000
      5       2.9789      2.00000
      6       2.9789      2.00000
      7       4.0737      2.00000
      8       4.0737      2.00000
      9       4.6741      2.00000
     10       4.6741      2.00000
     11       9.8717     -0.00000
     12       9.8717     -0.00000
     13      10.5768     -0.00000
     14      10.5768     -0.00000
     15      10.9705     -0.00000
     16      10.9705     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1413      2.00000
      2      -2.4817      2.00000
      3      -2.2942      2.00000
      4      -0.5801      2.00000
      5       3.2177      2.00000
      6       4.6479      2.00000
      7       4.9155      2.00000
      8       5.3679      2.00000
      9       6.4458      2.00032
     10       7.0089      1.14419
     11       7.2322     -0.05612
     12       7.3578     -0.04070
     13       8.5891     -0.00000
     14       9.2247     -0.00000
     15       9.6958     -0.00000
     16      11.2105     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0435      2.00000
      2      -2.4500      2.00000
      3      -2.1930      2.00000
      4      -0.5414      2.00000
      5       3.3005      2.00000
      6       3.5809      2.00000
      7       4.6410      2.00000
      8       5.2527      2.00000
      9       5.4398      2.00000
     10       6.9188      1.77846
     11       7.1420      0.17830
     12       8.6623     -0.00000
     13       9.0616     -0.00000
     14       9.7838     -0.00000
     15      10.8085     -0.00000
     16      11.1778     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -2.4093      2.00000
      3      -1.8997      2.00000
      4      -0.4841      2.00000
      5       2.4334      2.00000
      6       3.5327      2.00000
      7       3.9513      2.00000
      8       4.0172      2.00000
      9       4.7008      2.00000
     10       5.6460      2.00000
     11       8.7240     -0.00000
     12       9.9770     -0.00000
     13      10.3806     -0.00000
     14      10.6000     -0.00000
     15      10.9372     -0.00000
     16      11.2959     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3339      2.00000
      2      -2.5121      2.00000
      3      -1.4527      2.00000
      4      -0.5805      2.00000
      5       1.8691      2.00000
      6       2.7670      2.00000
      7       3.4572      2.00000
      8       3.8653      2.00000
      9       4.4632      2.00000
     10       4.5662      2.00000
     11      10.0069     -0.00000
     12      10.2966     -0.00000
     13      10.3358     -0.00000
     14      10.7861     -0.00000
     15      11.1919     -0.00000
     16      12.0339     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8599      2.00000
      2      -2.8599      2.00000
      3      -0.9500      2.00000
      4      -0.9500      2.00000
      5       2.0166      2.00000
      6       2.0166      2.00000
      7       3.6197      2.00000
      8       3.6197      2.00000
      9       4.2955      2.00000
     10       4.2955      2.00000
     11      10.0728     -0.00000
     12      10.0728     -0.00000
     13      10.7829     -0.00000
     14      10.7829     -0.00000
     15      11.6801     -0.00000
     16      11.6801     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4604      2.00000
      2      -3.3234      2.00000
      3      -1.5975      2.00000
      4      -1.4523      2.00000
      5       3.8354      2.00000
      6       3.9416      2.00000
      7       5.7646      2.00000
      8       5.9369      2.00000
      9       6.2559      2.00000
     10       6.3085      2.00000
     11       7.3127     -0.06094
     12       7.4974     -0.00428
     13       8.1404     -0.00000
     14       8.1852     -0.00000
     15      10.3366     -0.00000
     16      10.4558     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3805      2.00000
      2      -3.2487      2.00000
      3      -1.5126      2.00000
      4      -1.3724      2.00000
      5       3.8890      2.00000
      6       3.9902      2.00000
      7       4.3112      2.00000
      8       4.4314      2.00000
      9       5.9795      2.00000
     10       6.1105      2.00000
     11       7.9143     -0.00000
     12       8.0078     -0.00000
     13       9.6607     -0.00000
     14       9.7482     -0.00000
     15      10.4013     -0.00000
     16      10.5146     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1642      2.00000
      2      -3.0509      2.00000
      3      -1.2805      2.00000
      4      -1.1587      2.00000
      5       2.9305      2.00000
      6       3.0344      2.00000
      7       4.0304      2.00000
      8       4.1071      2.00000
      9       4.6193      2.00000
     10       4.7246      2.00000
     11       9.8375     -0.00000
     12       9.9031     -0.00000
     13      10.5293     -0.00000
     14      10.6155     -0.00000
     15      10.9533     -0.00000
     16      11.0380     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8961      2.00000
      2      -2.8247      2.00000
      3      -0.9877      2.00000
      4      -0.9094      2.00000
      5       1.9851      2.00000
      6       2.0516      2.00000
      7       3.5812      2.00000
      8       3.6475      2.00000
      9       4.2750      2.00000
     10       4.3165      2.00000
     11      10.0550     -0.00000
     12      10.1030     -0.00000
     13      10.7633     -0.00000
     14      10.8116     -0.00000
     15      11.6629     -0.00000
     16      11.6920     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -2.7410      2.00000
      3      -0.8149      2.00000
      4      -0.8149      2.00000
      5       1.6585      2.00000
      6       1.6585      2.00000
      7       3.2488      2.00000
      8       3.2488      2.00000
      9       4.3584      2.00000
     10       4.3584      2.00000
     11       9.8034     -0.00000
     12       9.8034     -0.00000
     13      10.8715     -0.00000
     14      10.8715     -0.00000
     15      12.4370     -0.00000
     16      12.4370     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1445      2.00000
      2      -2.4769      2.00000
      3      -2.2865      2.00000
      4      -0.5919      2.00000
      5       3.2029      2.00000
      6       4.6713      2.00000
      7       4.9120      2.00000
      8       5.3620      2.00000
      9       6.4523      2.00038
     10       7.0146      1.09646
     11       7.2418     -0.06305
     12       7.3636     -0.03815
     13       8.5780     -0.00000
     14       9.2080     -0.00000
     15       9.7257     -0.00000
     16      11.1696     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0466      2.00000
      2      -2.4456      2.00000
      3      -2.1855      2.00000
      4      -0.5525      2.00000
      5       3.2860      2.00000
      6       3.5787      2.00000
      7       4.6626      2.00000
      8       5.2559      2.00000
      9       5.4457      2.00000
     10       6.9137      1.80361
     11       7.1296      0.24043
     12       8.6736     -0.00000
     13       9.0663     -0.00000
     14       9.8122     -0.00000
     15      10.7955     -0.00000
     16      11.1406     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7636      2.00000
      2      -2.4061      2.00000
      3      -1.8927      2.00000
      4      -0.4924      2.00000
      5       2.4323      2.00000
      6       3.5180      2.00000
      7       3.9578      2.00000
      8       4.0237      2.00000
      9       4.7110      2.00000
     10       5.6350      2.00000
     11       8.7183     -0.00000
     12      10.0005     -0.00000
     13      10.3895     -0.00000
     14      10.5984     -0.00000
     15      10.9435     -0.00000
     16      11.2716     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3361      2.00000
      2      -2.5109      2.00000
      3      -1.4470      2.00000
      4      -0.5833      2.00000
      5       1.8701      2.00000
      6       2.7711      2.00000
      7       3.4552      2.00000
      8       3.8522      2.00000
      9       4.4574      2.00000
     10       4.5714      2.00000
     11      10.0112     -0.00000
     12      10.3187     -0.00000
     13      10.3311     -0.00000
     14      10.8005     -0.00000
     15      11.1805     -0.00000
     16      12.0322     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8610      2.00000
      2      -2.8610      2.00000
      3      -0.9473      2.00000
      4      -0.9473      2.00000
      5       2.0197      2.00000
      6       2.0197      2.00000
      7       3.6093      2.00000
      8       3.6093      2.00000
      9       4.2955      2.00000
     10       4.2955      2.00000
     11      10.0871     -0.00000
     12      10.0871     -0.00000
     13      10.7899     -0.00000
     14      10.7899     -0.00000
     15      11.6712     -0.00000
     16      11.6712     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6931      2.00000
      2      -2.8443      2.00000
      3      -1.4853      2.00000
      4       0.4467      2.00000
      5       2.6914      2.00000
      6       4.2318      2.00000
      7       4.5784      2.00000
      8       5.4005      2.00000
      9       5.7549      2.00000
     10       6.4617      2.00049
     11       8.3417     -0.00000
     12       8.5528     -0.00000
     13       9.2088     -0.00000
     14       9.9137     -0.00000
     15      10.3815     -0.00000
     16      11.1441     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5858      2.00000
      2      -2.7350      2.00000
      3      -1.5568      2.00000
      4       0.3820      2.00000
      5       2.7898      2.00000
      6       3.1655      2.00000
      7       4.7284      2.00000
      8       5.4107      2.00000
      9       5.9038      2.00000
     10       6.7575      2.06729
     11       7.6486     -0.00010
     12       8.4447     -0.00000
     13       9.2619     -0.00000
     14      10.1918     -0.00000
     15      11.2676     -0.00000
     16      11.4389     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2690      2.00000
      2      -2.4120      2.00000
      3      -1.8447      2.00000
      4       0.0970      2.00000
      5       2.4641      2.00000
      6       3.0769      2.00000
      7       4.0326      2.00000
      8       5.1510      2.00000
      9       5.2306      2.00000
     10       6.9202      1.77130
     11       7.3880     -0.02810
     12       9.1515     -0.00000
     13       9.5569     -0.00000
     14      10.6300     -0.00000
     15      11.2638     -0.00000
     16      11.7483     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7614      2.00000
      2      -2.4091      2.00000
      3      -1.8922      2.00000
      4      -0.4899      2.00000
      5       2.4353      2.00000
      6       3.5216      2.00000
      7       3.9565      2.00000
      8       4.0146      2.00000
      9       4.7078      2.00000
     10       5.6317      2.00000
     11       8.7157     -0.00000
     12       9.9997     -0.00000
     13      10.4085     -0.00000
     14      10.5913     -0.00000
     15      10.9333     -0.00000
     16      11.2816     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1080      2.00000
      2      -3.1080      2.00000
      3      -1.2180      2.00000
      4      -1.2180      2.00000
      5       2.9840      2.00000
      6       2.9840      2.00000
      7       4.0650      2.00000
      8       4.0650      2.00000
      9       4.6669      2.00000
     10       4.6669      2.00000
     11       9.8658     -0.00000
     12       9.8658     -0.00000
     13      10.5886     -0.00000
     14      10.5886     -0.00000
     15      10.9872     -0.00000
     16      10.9872     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0277      2.00000
      2      -3.1842      2.00000
      3      -0.5935      2.00000
      4       1.4200      2.00000
      5       2.3747      2.00000
      6       3.8175      2.00000
      7       3.9597      2.00000
      8       5.3286      2.00000
      9       5.4737      2.00000
     10       6.2466      2.00000
     11       8.8163     -0.00000
     12       9.6933     -0.00000
     13       9.7518     -0.00000
     14       9.9377     -0.00000
     15      11.2595     -0.00000
     16      11.4353     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9162      2.00000
      2      -3.0714      2.00000
      3      -0.8572      2.00000
      4       1.1364      2.00000
      5       2.4806      2.00000
      6       3.2479      2.00000
      7       4.7767      2.00000
      8       4.8694      2.00000
      9       5.8330      2.00000
     10       6.6355      2.01860
     11       8.2314     -0.00000
     12       8.9538     -0.00000
     13       9.9147     -0.00000
     14      10.2582     -0.00000
     15      10.6752     -0.00000
     16      11.4974     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5846      2.00000
      2      -2.7356      2.00000
      3      -1.5586      2.00000
      4       0.3862      2.00000
      5       2.7928      2.00000
      6       3.1672      2.00000
      7       4.7169      2.00000
      8       5.4104      2.00000
      9       5.8977      2.00000
     10       6.7589      2.06768
     11       7.6475     -0.00010
     12       8.4448     -0.00000
     13       9.2596     -0.00000
     14      10.1840     -0.00000
     15      11.2743     -0.00000
     16      11.4577     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0430      2.00000
      2      -2.4496      2.00000
      3      -2.1855      2.00000
      4      -0.5486      2.00000
      5       3.2927      2.00000
      6       3.5821      2.00000
      7       4.6483      2.00000
      8       5.2503      2.00000
      9       5.4419      2.00000
     10       6.9113      1.81543
     11       7.1220      0.28214
     12       8.6783     -0.00000
     13       9.0582     -0.00000
     14       9.8050     -0.00000
     15      10.8063     -0.00000
     16      11.1677     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3146      2.00000
      2      -3.3146      2.00000
      3      -1.4413      2.00000
      4      -1.4413      2.00000
      5       3.9371      2.00000
      6       3.9371      2.00000
      7       4.3737      2.00000
      8       4.3737      2.00000
      9       6.0346      2.00000
     10       6.0346      2.00000
     11       7.9544     -0.00000
     12       7.9544     -0.00000
     13       9.7168     -0.00000
     14       9.7168     -0.00000
     15      10.4567     -0.00000
     16      10.4567     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7177      2.00000
      2      -4.0569      2.00000
      3       0.2528      2.00000
      4       0.9785      2.00000
      5       4.0136      2.00000
      6       4.0561      2.00000
      7       4.0606      2.00000
      8       4.6121      2.00000
      9       4.6194      2.00000
     10       6.2630      2.00000
     11       8.3321     -0.00000
     12       9.7889     -0.00000
     13      10.4462     -0.00000
     14      10.6437     -0.00000
     15      10.8431     -0.00000
     16      10.8545     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6049      2.00000
      2      -3.9438      2.00000
      3      -0.1551      2.00000
      4       0.5547      2.00000
      5       4.1221      2.00000
      6       4.1958      2.00000
      7       4.3454      2.00000
      8       4.7550      2.00000
      9       4.9179      2.00000
     10       6.3704      2.00004
     11       8.0873     -0.00000
     12      10.0531     -0.00000
     13      10.2242     -0.00000
     14      10.2492     -0.00000
     15      10.4213     -0.00000
     16      10.6469     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2688      2.00000
      2      -3.6066      2.00000
      3      -1.0556      2.00000
      4      -0.3671      2.00000
      5       4.4423      2.00000
      6       4.6118      2.00000
      7       4.9650      2.00000
      8       5.1833      2.00000
      9       5.5372      2.00000
     10       6.6832      2.03589
     11       7.4682     -0.00763
     12       8.7314     -0.00000
     13       9.0381     -0.00000
     14       9.3177     -0.00000
     15       9.6734     -0.00000
     16       9.6747     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7170      2.00000
      2      -3.0527      2.00000
      3      -2.0537      2.00000
      4      -1.3782      2.00000
      5       4.9548      2.00000
      6       5.2918      2.00000
      7       5.7228      2.00000
      8       5.8851      2.00000
      9       6.0651      2.00000
     10       6.9053      1.84283
     11       7.1114      0.34520
     12       7.4041     -0.02240
     13       7.9232     -0.00000
     14       7.9914     -0.00000
     15       8.4909     -0.00000
     16       8.8331     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9667      2.00000
      2      -2.9667      2.00000
      3      -2.2985      2.00000
      4      -2.2985      2.00000
      5       5.5998      2.00000
      6       5.5998      2.00000
      7       6.2388      2.00000
      8       6.2388      2.00000
      9       6.6196      2.01440
     10       6.6196      2.01440
     11       6.8248      2.05140
     12       6.8248      2.05140
     13       7.4674     -0.00773
     14       7.4674     -0.00773
     15       8.0413     -0.00000
     16       8.0413     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6041      2.00000
      2      -3.9454      2.00000
      3      -0.1588      2.00000
      4       0.5593      2.00000
      5       4.1259      2.00000
      6       4.2015      2.00000
      7       4.3453      2.00000
      8       4.7591      2.00000
      9       4.9088      2.00000
     10       6.3657      2.00003
     11       8.0797     -0.00000
     12      10.0798     -0.00000
     13      10.1445     -0.00000
     14      10.3071     -0.00000
     15      10.4202     -0.00000
     16      10.6749     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4924      2.00000
      2      -3.8334      2.00000
      3      -0.4231      2.00000
      4       0.2867      2.00000
      5       3.6278      2.00000
      6       4.1977      2.00000
      7       4.2339      2.00000
      8       5.2571      2.00000
      9       5.7955      2.00000
     10       6.4687      2.00059
     11       7.9186     -0.00000
     12       8.6548     -0.00000
     13       9.2787     -0.00000
     14      10.1886     -0.00000
     15      10.6526     -0.00000
     16      11.0753     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1605      2.00000
      2      -3.5001      2.00000
      3      -1.1270      2.00000
      4      -0.4352      2.00000
      5       3.5478      2.00000
      6       4.1358      2.00000
      7       4.5433      2.00000
      8       6.2801      2.00000
      9       6.6593      2.02636
     10       6.7235      2.05417
     11       7.2354     -0.05868
     12       7.5613     -0.00101
     13       7.8133     -0.00000
     14       9.6249     -0.00000
     15      10.5957     -0.00000
     16      11.1767     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6181      2.00000
      2      -2.9550      2.00000
      3      -2.0211      2.00000
      4      -1.3441      2.00000
      5       3.9655      2.00000
      6       4.5616      2.00000
      7       5.0291      2.00000
      8       5.8167      2.00000
      9       6.4566      2.00043
     10       6.5068      2.00149
     11       7.2792     -0.07041
     12       7.3360     -0.05073
     13       8.0410     -0.00000
     14       8.8819     -0.00000
     15       9.5287     -0.00000
     16      10.1157     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8883      2.00000
      2      -2.8883      2.00000
      3      -2.2202      2.00000
      4      -2.2202      2.00000
      5       4.7475      2.00000
      6       4.7475      2.00000
      7       5.2751      2.00000
      8       5.2751      2.00000
      9       5.8409      2.00000
     10       5.8409      2.00000
     11       7.8827     -0.00000
     12       7.8827     -0.00000
     13       8.5348     -0.00000
     14       8.5348     -0.00000
     15       9.0255     -0.00000
     16       9.0255     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2676      2.00000
      2      -3.6103      2.00000
      3      -1.0602      2.00000
      4      -0.3607      2.00000
      5       4.4493      2.00000
      6       4.6190      2.00000
      7       4.9740      2.00000
      8       5.1775      2.00000
      9       5.5292      2.00000
     10       6.6738      2.03195
     11       7.4577     -0.00926
     12       8.7254     -0.00000
     13       9.0344     -0.00000
     14       9.3221     -0.00000
     15       9.6853     -0.00000
     16       9.6970     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1601      2.00000
      2      -3.5022      2.00000
      3      -1.1301      2.00000
      4      -0.4306      2.00000
      5       3.5541      2.00000
      6       4.1300      2.00000
      7       4.5466      2.00000
      8       6.2783      2.00000
      9       6.6613      2.02710
     10       6.7188      2.05204
     11       7.2348     -0.05827
     12       7.5602     -0.00104
     13       7.8092     -0.00000
     14       9.6408     -0.00000
     15      10.5827     -0.00000
     16      11.1930     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8427      2.00000
      2      -3.1828      2.00000
      3      -1.4151      2.00000
      4      -0.7202      2.00000
      5       2.8490      2.00000
      6       3.4328      2.00000
      7       4.8199      2.00000
      8       5.6078      2.00000
      9       6.2927      2.00000
     10       6.8890      1.90907
     11       7.1249      0.26594
     12       7.7310     -0.00001
     13       8.5616     -0.00000
     14       9.4259     -0.00000
     15      11.6678     -0.00000
     16      12.0125     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3342      2.00000
      2      -2.6701      2.00000
      3      -1.9791      2.00000
      4      -1.2961      2.00000
      5       2.8204      2.00000
      6       3.4161      2.00000
      7       4.3341      2.00000
      8       4.8670      2.00000
      9       5.4311      2.00000
     10       6.4866      2.00092
     11       7.5771     -0.00069
     12       8.5832     -0.00000
     13       9.3924     -0.00000
     14       9.8214     -0.00000
     15      11.3440     -0.00000
     16      11.9123     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6794      2.00000
      2      -2.6794      2.00000
      3      -2.0079      2.00000
      4      -2.0079      2.00000
      5       3.3714      2.00000
      6       3.3714      2.00000
      7       3.9727      2.00000
      8       3.9727      2.00000
      9       5.9196      2.00000
     10       5.9196      2.00000
     11       8.1458     -0.00000
     12       8.1458     -0.00000
     13      10.3740     -0.00000
     14      10.3740     -0.00000
     15      10.9409     -0.00000
     16      10.9409     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7167      2.00000
      2      -3.0596      2.00000
      3      -2.0564      2.00000
      4      -1.3701      2.00000
      5       4.9640      2.00000
      6       5.3030      2.00000
      7       5.7352      2.00000
      8       5.8641      2.00000
      9       6.0601      2.00000
     10       6.9014      1.85994
     11       7.1019      0.40561
     12       7.3975     -0.02464
     13       7.9192     -0.00000
     14       7.9894     -0.00000
     15       8.5076     -0.00000
     16       8.8577     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6185      2.00000
      2      -2.9604      2.00000
      3      -2.0238      2.00000
      4      -1.3361      2.00000
      5       3.9748      2.00000
      6       4.5509      2.00000
      7       5.0349      2.00000
      8       5.8230      2.00000
      9       6.4458      2.00032
     10       6.5055      2.00145
     11       7.2777     -0.07058
     12       7.3246     -0.05590
     13       8.0418     -0.00000
     14       8.9068     -0.00000
     15       9.5166     -0.00000
     16      10.1394     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3348      2.00000
      2      -2.6733      2.00000
      3      -1.9807      2.00000
      4      -1.2903      2.00000
      5       2.8251      2.00000
      6       3.4085      2.00000
      7       4.3371      2.00000
      8       4.8680      2.00000
      9       5.4335      2.00000
     10       6.4781      2.00074
     11       7.5712     -0.00080
     12       8.5900     -0.00000
     13       9.3959     -0.00000
     14       9.8295     -0.00000
     15      11.3339     -0.00000
     16      11.9308     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9062      2.00000
      2      -2.2379      2.00000
      3      -2.0813      2.00000
      4      -1.3930      2.00000
      5       2.2585      2.00000
      6       2.8454      2.00000
      7       3.1606      2.00000
      8       3.7613      2.00000
      9       5.7119      2.00000
     10       6.3725      2.00004
     11       7.9425     -0.00000
     12       8.6279     -0.00000
     13      10.8838     -0.00000
     14      11.4627     -0.00000
     15      11.5001     -0.00000
     16      12.1961     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4300      2.00000
      2      -2.4300      2.00000
      3      -1.7515      2.00000
      4      -1.7515      2.00000
      5       2.4075      2.00000
      6       2.4075      2.00000
      7       3.0039      2.00000
      8       3.0039      2.00000
      9       6.0901      2.00000
     10       6.0901      2.00000
     11       8.3432     -0.00000
     12       8.3432     -0.00000
     13      11.5836     -0.00000
     14      11.5836     -0.00000
     15      12.0764     -0.00000
     16      12.0764     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0362      2.00000
      2      -2.8981      2.00000
      3      -2.3692      2.00000
      4      -2.2287      2.00000
      5       5.5502      2.00000
      6       5.6576      2.00000
      7       6.1523      2.00000
      8       6.3266      2.00001
      9       6.6167      2.01373
     10       6.6590      2.02627
     11       6.7246      2.05470
     12       6.9031      1.85276
     13       7.4319     -0.01452
     14       7.4792     -0.00617
     15       7.9984     -0.00000
     16       8.1056     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9558      2.00000
      2      -2.8229      2.00000
      3      -2.2873      2.00000
      4      -2.1519      2.00000
      5       4.6965      2.00000
      6       4.8167      2.00000
      7       5.2301      2.00000
      8       5.3033      2.00000
      9       5.8127      2.00000
     10       5.8675      2.00000
     11       7.8467     -0.00000
     12       7.9089     -0.00000
     13       8.5095     -0.00000
     14       8.5574     -0.00000
     15       8.9985     -0.00000
     16       9.0886     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7378      2.00000
      2      -2.6235      2.00000
      3      -2.0649      2.00000
      4      -1.9480      2.00000
      5       3.3253      2.00000
      6       3.4299      2.00000
      7       3.9146      2.00000
      8       4.0184      2.00000
      9       5.8739      2.00000
     10       5.9581      2.00000
     11       8.1052     -0.00000
     12       8.1938     -0.00000
     13      10.3333     -0.00000
     14      10.4030     -0.00000
     15      10.9206     -0.00000
     16      10.9950     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4671      2.00000
      2      -2.3949      2.00000
      3      -1.7872      2.00000
      4      -1.7130      2.00000
      5       2.3772      2.00000
      6       2.4443      2.00000
      7       2.9657      2.00000
      8       3.0340      2.00000
      9       6.0614      2.00000
     10       6.1133      2.00000
     11       8.3194     -0.00000
     12       8.3743     -0.00000
     13      11.5683     -0.00000
     14      11.6203     -0.00000
     15      12.0543     -0.00000
     16      12.0887     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3101      2.00000
      2      -2.3101      2.00000
      3      -1.6252      2.00000
      4      -1.6252      2.00000
      5       2.0488      2.00000
      6       2.0488      2.00000
      7       2.6348      2.00000
      8       2.6348      2.00000
      9       6.1681      2.00000
     10       6.1681      2.00000
     11       8.4351     -0.00000
     12       8.4351     -0.00000
     13      11.3050     -0.00000
     14      11.3050     -0.00000
     15      12.8444      0.00000
     16      12.8444      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7228      2.00000
      2      -3.0514      2.00000
      3      -2.0473      2.00000
      4      -1.3825      2.00000
      5       4.9420      2.00000
      6       5.2965      2.00000
      7       5.7343      2.00000
      8       5.8722      2.00000
      9       6.0711      2.00000
     10       6.9266      1.73699
     11       7.1237      0.27240
     12       7.4081     -0.02110
     13       7.9361     -0.00000
     14       7.9759     -0.00000
     15       8.4913     -0.00000
     16       8.8185     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6245      2.00000
      2      -2.9523      2.00000
      3      -2.0153      2.00000
      4      -1.3477      2.00000
      5       3.9699      2.00000
      6       4.5583      2.00000
      7       5.0129      2.00000
      8       5.8357      2.00000
      9       6.4698      2.00060
     10       6.4925      2.00106
     11       7.2656     -0.07069
     12       7.3509     -0.04386
     13       8.0592     -0.00000
     14       8.8696     -0.00000
     15       9.5289     -0.00000
     16      10.1242     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3403      2.00000
      2      -2.6658      2.00000
      3      -1.9744      2.00000
      4      -1.2989      2.00000
      5       2.8228      2.00000
      6       3.4121      2.00000
      7       4.3457      2.00000
      8       4.8553      2.00000
      9       5.4147      2.00000
     10       6.4982      2.00122
     11       7.5949     -0.00043
     12       8.5715     -0.00000
     13       9.3783     -0.00000
     14       9.8439     -0.00000
     15      11.3429     -0.00000
     16      11.9197     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9106      2.00000
      2      -2.2319      2.00000
      3      -2.0792      2.00000
      4      -1.3960      2.00000
      5       2.2604      2.00000
      6       2.8430      2.00000
      7       3.1691      2.00000
      8       3.7494      2.00000
      9       5.6978      2.00000
     10       6.3800      2.00005
     11       7.9607     -0.00000
     12       8.6198     -0.00000
     13      10.8681     -0.00000
     14      11.4816     -0.00000
     15      11.5079     -0.00000
     16      12.2255     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4320      2.00000
      2      -2.4320      2.00000
      3      -1.7488      2.00000
      4      -1.7488      2.00000
      5       2.4136      2.00000
      6       2.4136      2.00000
      7       2.9954      2.00000
      8       2.9954      2.00000
      9       6.0848      2.00000
     10       6.0848      2.00000
     11       8.3510     -0.00000
     12       8.3510     -0.00000
     13      11.6038     -0.00000
     14      11.6038     -0.00000
     15      12.0623     -0.00000
     16      12.0623     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2718      2.00000
      2      -3.6047      2.00000
      3      -1.0510      2.00000
      4      -0.3735      2.00000
      5       4.4341      2.00000
      6       4.6146      2.00000
      7       4.9688      2.00000
      8       5.1829      2.00000
      9       5.5390      2.00000
     10       6.6913      2.03944
     11       7.4853     -0.00548
     12       8.7375     -0.00000
     13       9.0493     -0.00000
     14       9.3066     -0.00000
     15       9.6597     -0.00000
     16       9.6670     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1642      2.00000
      2      -3.4967      2.00000
      3      -1.1222      2.00000
      4      -0.4415      2.00000
      5       3.5527      2.00000
      6       4.1324      2.00000
      7       4.5316      2.00000
      8       6.2725      2.00000
      9       6.6728      2.03154
     10       6.7344      2.05895
     11       7.2501     -0.06710
     12       7.5827     -0.00060
     13       7.7925     -0.00000
     14       9.6086     -0.00000
     15      10.5928     -0.00000
     16      11.1800     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8466      2.00000
      2      -3.1775      2.00000
      3      -1.4110      2.00000
      4      -0.7258      2.00000
      5       2.8525      2.00000
      6       3.4284      2.00000
      7       4.8052      2.00000
      8       5.6224      2.00000
      9       6.2736      2.00000
     10       6.9038      1.84987
     11       7.1430      0.17338
     12       7.7164     -0.00001
     13       8.5822     -0.00000
     14       9.4063     -0.00000
     15      11.6645     -0.00000
     16      12.0254     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3376      2.00000
      2      -2.6655      2.00000
      3      -1.9790      2.00000
      4      -1.2962      2.00000
      5       2.8283      2.00000
      6       3.4053      2.00000
      7       4.3447      2.00000
      8       4.8535      2.00000
      9       5.4182      2.00000
     10       6.4887      2.00097
     11       7.5920     -0.00047
     12       8.5799     -0.00000
     13       9.3784     -0.00000
     14       9.8424     -0.00000
     15      11.3275     -0.00000
     16      11.9339     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6817      2.00000
      2      -2.6817      2.00000
      3      -2.0048      2.00000
      4      -2.0048      2.00000
      5       3.3818      2.00000
      6       3.3818      2.00000
      7       3.9584      2.00000
      8       3.9584      2.00000
      9       5.9131      2.00000
     10       5.9131      2.00000
     11       8.1553     -0.00000
     12       8.1553     -0.00000
     13      10.3550     -0.00000
     14      10.3550     -0.00000
     15      10.9651     -0.00000
     16      10.9651     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6062      2.00000
      2      -3.9425      2.00000
      3      -0.1519      2.00000
      4       0.5496      2.00000
      5       4.1181      2.00000
      6       4.1993      2.00000
      7       4.3412      2.00000
      8       4.7618      2.00000
      9       4.9159      2.00000
     10       6.3748      2.00004
     11       8.0974     -0.00000
     12      10.0911     -0.00000
     13      10.1466     -0.00000
     14      10.3011     -0.00000
     15      10.4032     -0.00000
     16      10.6603     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4945      2.00000
      2      -3.8306      2.00000
      3      -0.4182      2.00000
      4       0.2800      2.00000
      5       3.6312      2.00000
      6       4.1931      2.00000
      7       4.2265      2.00000
      8       5.2485      2.00000
      9       5.8079      2.00000
     10       6.4776      2.00073
     11       7.9324     -0.00000
     12       8.6701     -0.00000
     13       9.2592     -0.00000
     14      10.1705     -0.00000
     15      10.6445     -0.00000
     16      11.0733     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1625      2.00000
      2      -3.4974      2.00000
      3      -1.1255      2.00000
      4      -0.4372      2.00000
      5       3.5567      2.00000
      6       4.1237      2.00000
      7       4.5360      2.00000
      8       6.2689      2.00000
      9       6.6715      2.03103
     10       6.7317      2.05780
     11       7.2511     -0.06748
     12       7.5706     -0.00081
     13       7.7943     -0.00000
     14       9.6176     -0.00000
     15      10.5801     -0.00000
     16      11.1966     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6199      2.00000
      2      -2.9526      2.00000
      3      -2.0216      2.00000
      4      -1.3434      2.00000
      5       3.9775      2.00000
      6       4.5454      2.00000
      7       5.0218      2.00000
      8       5.8331      2.00000
      9       6.4544      2.00040
     10       6.4896      2.00099
     11       7.2620     -0.07027
     12       7.3454     -0.04639
     13       8.0636     -0.00000
     14       8.8809     -0.00000
     15       9.5099     -0.00000
     16      10.1398     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8897      2.00000
      2      -2.8897      2.00000
      3      -2.2184      2.00000
      4      -2.2184      2.00000
      5       4.7598      2.00000
      6       4.7598      2.00000
      7       5.2611      2.00000
      8       5.2611      2.00000
      9       5.8338      2.00000
     10       5.8338      2.00000
     11       7.8851     -0.00000
     12       7.8851     -0.00000
     13       8.5205     -0.00000
     14       8.5205     -0.00000
     15       9.0489     -0.00000
     16       9.0489     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.642 -67.087   0.004   0.000  -0.000   0.006   0.000  -0.000
-67.087 115.955  -0.006  -0.000   0.000  -0.009  -0.001   0.000
  0.004  -0.006   9.163  -0.000  -0.000  14.592  -0.000  -0.000
  0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.591  -0.000
 -0.000   0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.592
  0.006  -0.009  14.592  -0.000  -0.000  23.246  -0.000  -0.000
  0.000  -0.001  -0.000  14.591  -0.000  -0.000  23.246  -0.000
 -0.000   0.000  -0.000  -0.000  14.592  -0.000  -0.000  23.246
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.012   0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006   0.005   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.012   0.005   2.593  -0.004   0.000  -0.653   0.002  -0.000   0.000   0.001  -0.001  -0.000  -0.001
  0.000   0.000  -0.004   2.594  -0.000   0.002  -0.652   0.000   0.000   0.009   0.001   0.000  -0.001
  0.000   0.000  -0.000   0.000   2.594   0.000   0.000  -0.654   0.010   0.000   0.000  -0.001   0.000
  0.002  -0.001  -0.653   0.002   0.000   0.195  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.002  -0.652   0.000  -0.001   0.194   0.000   0.000  -0.002  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.654  -0.000   0.000   0.195  -0.003   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.010   0.000   0.000  -0.003   0.023   0.000   0.000  -0.002  -0.000
 -0.000  -0.000   0.001   0.009   0.000  -0.000  -0.002   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.001   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1105: real time    0.1105
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.93776    -7.93776    -7.93776
  Ewald    -218.96133  -219.04341  -219.20465     0.00000    -0.18896    -0.00000
  Hartree     6.96186     6.92756     7.04554    -0.00000    -0.01939    -0.00000
  E(xc)     -80.01762   -80.01761   -80.04212     0.00000    -0.00467    -0.00000
  Local     -96.13735   -96.03236   -96.65156     0.00000     0.12372    -0.00000
  n-local   330.12216   330.12341   330.43545    -0.40755     0.03591    -1.82833
  augment   -68.26757   -68.26768   -68.35067    -0.00000    -0.01799    -0.00000
  Kinetic   134.21231   134.20666   134.49641     0.73354     0.08856    -0.06062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02531    -0.04119    -0.20936     0.00000     0.01716     0.00000
  in kB      -0.33749    -0.54931    -2.79218     0.00000     0.22890     0.00000
  external pressure =       -1.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.13
      direct lattice vectors                 reciprocal lattice vectors
     4.395238803  0.000000000  0.000000000     0.227518923  0.000000000  0.000000000
     0.000000000  4.374087872 -0.449788996     0.000000000  0.226287153 -0.022677539
     0.000000000  0.619841281  6.185067940     0.000000000  0.016455999  0.160030561

  length of vectors
     4.395238803  4.397153040  6.216049279     0.227518923  0.227420638  0.160874424


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.274E-13 0.997E+00 0.334E+00   -.668E-14 -.149E+01 -.353E+00   0.000E+00 0.470E+00 0.124E-01   0.255E-14 -.413E-04 0.117E-04
   -.144E-13 -.534E+00 0.488E+00   0.786E-14 0.589E+00 -.562E+00   0.000E+00 0.128E-01 0.582E-01   -.309E-14 -.206E-04 0.994E-05
   -.281E-13 0.534E+00 -.488E+00   -.189E-14 -.589E+00 0.562E+00   0.000E+00 -.128E-01 -.582E-01   0.254E-14 0.206E-04 -.994E-05
   -.164E-13 -.997E+00 -.334E+00   0.164E-14 0.149E+01 0.353E+00   0.000E+00 -.470E+00 -.124E-01   -.316E-14 0.413E-04 -.117E-04
 -----------------------------------------------------------------------------------------------
   -.863E-13 0.153E-05 0.153E-04   0.926E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 -.347E-17   -.117E-14 0.618E-11 0.585E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29643      3.70746      4.30830         0.000000     -0.020325     -0.007325
      1.09881      1.49517      4.53591         0.000000      0.067934     -0.016302
      3.29643      3.49875      1.19937         0.000000     -0.067934      0.016302
      1.09881      1.28647      1.42698         0.000000      0.020325      0.007325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37821145 eV

  energy  without entropy=      -16.38489099  energy(sigma->0) =      -16.38043796
 
 d Force = 0.2786926E-03[ 0.260E-03, 0.297E-03]  d Energy = 0.5168648E-03-0.238E-03
 d Force =-0.8525641E-02[-0.839E-02,-0.866E-02]  d Ewald  = 0.2663704E+00-0.275E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000517  1 .order   -0.000513   -0.000578   -0.000448
  (g-gl).g = 0.169E-02      g.g   = 0.169E-02  gl.gl    = 0.769E-03
 g(Force)  = 0.484E-03   g(Stress)= 0.121E-02 ortho     =-0.673E-05
 gamma     =   2.19528
 trial     =   0.34526
 opt step  =   1.38104  (harmonic =   1.53587) maximal distance =0.01656203
 next E    =   -16.378981   (d E  =  -0.00129)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0165: real time    0.0165
     LOOP+:  cpu time    4.1499: real time    4.2044


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0078
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8802: real time    0.8851
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0096: real time    0.0097
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8958: real time    0.9056

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.7563986E-03  (-0.1183321E-01)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1804294 magnetization 

 Broyden mixing:
  rms(total) = 0.99905E-02    rms(broyden)= 0.99897E-02
  rms(prec ) = 0.17661E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96774127
  Ewald energy   TEWEN  =      -658.01067083
  -Hartree energ DENC   =       -20.97737471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50052002
  PAW double counting   =      1136.16636868     -920.53920247
  entropy T*S    EENTRO =         0.00715541
  eigenvalues    EBANDS =        38.64023383
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37896782 eV

  energy without entropy =      -16.38612323  energy(sigma->0) =      -16.38135296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9420: real time    0.9437
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9559: real time    0.9676

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.1385760E-03  (-0.4370416E-03)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1797239 magnetization 

 Broyden mixing:
  rms(total) = 0.61775E-02    rms(broyden)= 0.61774E-02
  rms(prec ) = 0.10740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3750
  1.3750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96774127
  Ewald energy   TEWEN  =      -658.01067083
  -Hartree energ DENC   =       -20.91784587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49239326
  PAW double counting   =      1138.79545006     -923.16912905
  entropy T*S    EENTRO =         0.00716739
  eigenvalues    EBANDS =        38.57327289
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37910639 eV

  energy without entropy =      -16.38627378  energy(sigma->0) =      -16.38149552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9328: real time    0.9342
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9464: real time    0.9564

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.1352893E-03  (-0.2095638E-04)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1812811 magnetization 

 Broyden mixing:
  rms(total) = 0.16406E-02    rms(broyden)= 0.16406E-02
  rms(prec ) = 0.30057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4795
  1.0386  1.9203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96774127
  Ewald energy   TEWEN  =      -658.01067083
  -Hartree energ DENC   =       -20.85736953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48210619
  PAW double counting   =      1142.80246585     -927.17724490
  entropy T*S    EENTRO =         0.00717888
  eigenvalues    EBANDS =        38.50373333
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37897110 eV

  energy without entropy =      -16.38614999  energy(sigma->0) =      -16.38136407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7559: real time    0.7574
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7698: real time    0.7808

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.9426555E-05  (-0.2074137E-05)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1817824 magnetization 

 Broyden mixing:
  rms(total) = 0.86329E-03    rms(broyden)= 0.86329E-03
  rms(prec ) = 0.99555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8305
  1.0289  2.5439  1.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96774127
  Ewald energy   TEWEN  =      -658.01067083
  -Hartree energ DENC   =       -20.83708904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.47828302
  PAW double counting   =      1143.40014706     -927.77637143
  entropy T*S    EENTRO =         0.00718287
  eigenvalues    EBANDS =        38.48108043
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37896168 eV

  energy without entropy =      -16.38614455  energy(sigma->0) =      -16.38135597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6687: real time    0.6703
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6734: real time    0.6840

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3194374E-06  (-0.2965192E-06)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1817824 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96774127
  Ewald energy   TEWEN  =      -658.01067083
  -Hartree energ DENC   =       -20.83393614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.47721445
  PAW double counting   =      1142.57562287     -926.95336437
  entropy T*S    EENTRO =         0.00718392
  eigenvalues    EBANDS =        38.47837472
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37896200 eV

  energy without entropy =      -16.38614592  energy(sigma->0) =      -16.38135664


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8409       2 -85.8441       3 -85.8441       4 -85.8409
 
 
 
 E-fermi :   7.0727     XC(G=0):  -9.6099     alpha+bet :-11.9647


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2655      2.00000
      2      -2.8464      2.00000
      3      -0.3095      2.00000
      4       1.5454      2.00000
      5       2.5411      2.00000
      6       3.5608      2.00000
      7       3.5951      2.00000
      8       5.4797      2.00000
      9       5.4798      2.00000
     10       5.5001      2.00000
     11       9.2815     -0.00000
     12      10.3505     -0.00000
     13      10.3544     -0.00000
     14      10.3870     -0.00000
     15      11.8945     -0.00000
     16      11.9197     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1528      2.00000
      2      -2.7320      2.00000
      3      -0.7141      2.00000
      4       1.6530      2.00000
      5       2.0172      2.00000
      6       3.7290      2.00000
      7       3.8454      2.00000
      8       5.2655      2.00000
      9       5.6417      2.00000
     10       5.9199      2.00000
     11       9.5553     -0.00000
     12       9.7112     -0.00000
     13       9.7946     -0.00000
     14      10.4976     -0.00000
     15      11.5973     -0.00000
     16      11.7297     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8170      2.00000
      2      -2.3903      2.00000
      3      -1.6100      2.00000
      4       0.9779      2.00000
      5       1.9709      2.00000
      6       4.1406      2.00000
      7       4.4732      2.00000
      8       4.6870      2.00000
      9       6.0742      2.00000
     10       6.7524      2.04597
     11       8.2409     -0.00000
     12       8.4945     -0.00000
     13      10.2701     -0.00000
     14      10.8225     -0.00000
     15      10.8344     -0.00000
     16      11.0584     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2658      2.00000
      2      -2.6052      2.00000
      3      -1.8267      2.00000
      4      -0.0989      2.00000
      5       2.4827      2.00000
      6       3.9267      2.00000
      7       4.8208      2.00000
      8       5.2529      2.00000
      9       6.7799      2.05845
     10       6.9162      1.97078
     11       7.2712     -0.04865
     12       7.6487     -0.00036
     13       8.9325     -0.00000
     14       9.6946     -0.00000
     15      11.3462     -0.00000
     16      12.0019     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5165      2.00000
      2      -3.5165      2.00000
      3      -1.0540      2.00000
      4      -1.0540      2.00000
      5       3.1553      2.00000
      6       3.1553      2.00000
      7       5.7432      2.00000
      8       5.7432      2.00000
      9       6.1948      2.00000
     10       6.1948      2.00000
     11       7.7352     -0.00003
     12       7.7352     -0.00003
     13       8.6321     -0.00000
     14       8.6321     -0.00000
     15      12.0198     -0.00000
     16      12.0198     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1527      2.00000
      2      -2.7319      2.00000
      3      -0.7107      2.00000
      4       1.6532      2.00000
      5       2.0222      2.00000
      6       3.7004      2.00000
      7       3.8655      2.00000
      8       5.2673      2.00000
      9       5.6245      2.00000
     10       5.9279      2.00000
     11       9.5936     -0.00000
     12       9.6245     -0.00000
     13       9.8428     -0.00000
     14      10.4977     -0.00000
     15      11.6138     -0.00000
     16      11.7118     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0412      2.00000
      2      -2.6183      2.00000
      3      -0.9761      2.00000
      4       1.7156      2.00000
      5       1.7585      2.00000
      6       3.1413      2.00000
      7       4.7680      2.00000
      8       5.0914      2.00000
      9       5.1045      2.00000
     10       6.8612      2.06024
     11       8.1405     -0.00000
     12      10.1593     -0.00000
     13      10.3057     -0.00000
     14      10.5794     -0.00000
     15      10.6054     -0.00000
     16      11.1181     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7095      2.00000
      2      -2.2796      2.00000
      3      -1.6803      2.00000
      4       0.9177      2.00000
      5       2.0686      2.00000
      6       3.0619      2.00000
      7       4.6119      2.00000
      8       5.0837      2.00000
      9       5.8035      2.00000
     10       6.6574      2.01239
     11       7.9864     -0.00000
     12       8.8471     -0.00000
     13      10.0845     -0.00000
     14      10.8079     -0.00000
     15      10.9208     -0.00000
     16      11.3554     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1678      2.00000
      2      -2.5731      2.00000
      3      -1.7235      2.00000
      4      -0.0541      2.00000
      5       2.5650      2.00000
      6       3.4786      2.00000
      7       3.9317      2.00000
      8       5.3362      2.00000
      9       5.5705      2.00000
     10       6.8277      2.07092
     11       7.5112     -0.00819
     12       8.9966     -0.00000
     13       9.0764     -0.00000
     14      10.9771     -0.00000
     15      11.2223     -0.00000
     16      11.4168     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4390      2.00000
      2      -3.4390      2.00000
      3      -0.9678      2.00000
      4      -0.9678      2.00000
      5       3.2096      2.00000
      6       3.2096      2.00000
      7       4.2633      2.00000
      8       4.2633      2.00000
      9       6.4059      2.00003
     10       6.4059      2.00003
     11       7.8765     -0.00000
     12       7.8765     -0.00000
     13      10.1398     -0.00000
     14      10.1398     -0.00000
     15      11.5376     -0.00000
     16      11.5376     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8165      2.00000
      2      -2.3898      2.00000
      3      -1.6027      2.00000
      4       0.9867      2.00000
      5       1.9716      2.00000
      6       4.1164      2.00000
      7       4.4770      2.00000
      8       4.6918      2.00000
      9       6.0551      2.00000
     10       6.7497      2.04476
     11       8.2369     -0.00000
     12       8.4778     -0.00000
     13      10.2663     -0.00000
     14      10.8122     -0.00000
     15      10.8254     -0.00000
     16      11.0840     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7091      2.00000
      2      -2.2793      2.00000
      3      -1.6751      2.00000
      4       0.9240      2.00000
      5       2.0691      2.00000
      6       3.0538      2.00000
      7       4.6153      2.00000
      8       5.0752      2.00000
      9       5.7976      2.00000
     10       6.6508      2.01105
     11       7.9818     -0.00000
     12       8.8401     -0.00000
     13      10.0701     -0.00000
     14      10.7987     -0.00000
     15      10.9207     -0.00000
     16      11.3758     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3923      2.00000
      2      -1.9652      2.00000
      3      -1.9519      2.00000
      4       0.6324      2.00000
      5       2.3537      2.00000
      6       2.3539      2.00000
      7       4.3562      2.00000
      8       4.3695      2.00000
      9       5.1204      2.00000
     10       7.2957     -0.06664
     11       7.3101     -0.07045
     12       9.5135     -0.00000
     13      10.1289     -0.00000
     14      11.1656     -0.00000
     15      11.1951     -0.00000
     16      12.2849     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8846      2.00000
      2      -2.5313      2.00000
      3      -1.4234      2.00000
      4       0.0200      2.00000
      5       2.3261      2.00000
      6       2.7989      2.00000
      7       3.8417      2.00000
      8       3.9118      2.00000
      9       4.3833      2.00000
     10       6.0036      2.00000
     11       8.6426     -0.00000
     12       9.9950     -0.00000
     13      10.8322     -0.00000
     14      10.8818     -0.00000
     15      11.1346     -0.00000
     16      11.6947     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2310      2.00000
      2      -3.2310      2.00000
      3      -0.7333      2.00000
      4      -0.7333      2.00000
      5       2.8761      2.00000
      6       2.8761      2.00000
      7       3.3500      2.00000
      8       3.3500      2.00000
      9       4.9934      2.00000
     10       4.9934      2.00000
     11       9.8258     -0.00000
     12       9.8258     -0.00000
     13      10.3713     -0.00000
     14      10.3713     -0.00000
     15      12.0451     -0.00000
     16      12.0451     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2657      2.00000
      2      -2.5956      2.00000
      3      -1.8270      2.00000
      4      -0.0881      2.00000
      5       2.4835      2.00000
      6       3.9336      2.00000
      7       4.7988      2.00000
      8       5.2479      2.00000
      9       6.7594      2.04921
     10       6.9057      1.99683
     11       7.2548     -0.02628
     12       7.6422     -0.00043
     13       8.9201     -0.00000
     14       9.6753     -0.00000
     15      11.3434     -0.00000
     16      11.9401     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1679      2.00000
      2      -2.5646      2.00000
      3      -1.7238      2.00000
      4      -0.0443      2.00000
      5       2.5657      2.00000
      6       3.4663      2.00000
      7       3.9377      2.00000
      8       5.3323      2.00000
      9       5.5578      2.00000
     10       6.8086      2.06844
     11       7.5088     -0.00855
     12       8.9788     -0.00000
     13       9.0574     -0.00000
     14      10.9610     -0.00000
     15      11.2045     -0.00000
     16      11.4134     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8850      2.00000
      2      -2.5260      2.00000
      3      -1.4240      2.00000
      4       0.0262      2.00000
      5       2.3195      2.00000
      6       2.7990      2.00000
      7       3.8398      2.00000
      8       3.9152      2.00000
      9       4.3760      2.00000
     10       6.0020      2.00000
     11       8.6304     -0.00000
     12       9.9888     -0.00000
     13      10.8156     -0.00000
     14      10.8700     -0.00000
     15      11.1297     -0.00000
     16      11.6970     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4577      2.00000
      2      -2.6320      2.00000
      3      -0.9647      2.00000
      4      -0.0625      2.00000
      5       1.7583      2.00000
      6       2.6600      2.00000
      7       3.1402      2.00000
      8       3.7818      2.00000
      9       3.7952      2.00000
     10       4.7823      2.00000
     11       9.4978     -0.00000
     12      10.1608     -0.00000
     13      10.2950     -0.00000
     14      11.9353     -0.00000
     15      11.9925     -0.00000
     16      12.5062     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9826      2.00000
      2      -2.9826      2.00000
      3      -0.4441      2.00000
      4      -0.4441      2.00000
      5       1.9079      2.00000
      6       1.9079      2.00000
      7       3.5058      2.00000
      8       3.5058      2.00000
      9       3.9761      2.00000
     10       3.9761      2.00000
     11       9.5725     -0.00000
     12       9.5725     -0.00000
     13      11.5489     -0.00000
     14      11.5489     -0.00000
     15      12.3384     -0.00000
     16      12.3384     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5886      2.00000
      2      -3.4344      2.00000
      3      -1.1328      2.00000
      4      -0.9644      2.00000
      5       3.1029      2.00000
      6       3.2161      2.00000
      7       5.6430      2.00000
      8       5.8367      2.00000
      9       6.1391      2.00000
     10       6.1995      2.00000
     11       7.6216     -0.00073
     12       7.8345     -0.00000
     13       8.5858     -0.00000
     14       8.6288     -0.00000
     15      11.9320     -0.00000
     16      12.0626     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5086      2.00000
      2      -3.3602      2.00000
      3      -1.0443      2.00000
      4      -0.8814      2.00000
      5       3.1597      2.00000
      6       3.2671      2.00000
      7       4.1860      2.00000
      8       4.3215      2.00000
      9       6.3208      2.00000
     10       6.4732      2.00019
     11       7.8032     -0.00000
     12       7.9099     -0.00000
     13      10.0746     -0.00000
     14      10.1653     -0.00000
     15      11.4631     -0.00000
     16      11.5688     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2915      2.00000
      2      -3.1641      2.00000
      3      -0.8010      2.00000
      4      -0.6584      2.00000
      5       2.8119      2.00000
      6       2.9290      2.00000
      7       3.3083      2.00000
      8       3.3966      2.00000
      9       4.9216      2.00000
     10       5.0533      2.00000
     11       9.7652     -0.00000
     12       9.8495     -0.00000
     13      10.3221     -0.00000
     14      10.4073     -0.00000
     15      11.9935     -0.00000
     16      12.0614     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0215      2.00000
      2      -2.9413      2.00000
      3      -0.4891      2.00000
      4      -0.3962      2.00000
      5       1.8687      2.00000
      6       1.9435      2.00000
      7       3.4806      2.00000
      8       3.5327      2.00000
      9       3.9305      2.00000
     10       4.0175      2.00000
     11       9.5457     -0.00000
     12       9.5958     -0.00000
     13      11.5176     -0.00000
     14      11.5603     -0.00000
     15      12.3104     -0.00000
     16      12.3684     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8624      2.00000
      2      -2.8624      2.00000
      3      -0.2992      2.00000
      4      -0.2992      2.00000
      5       1.5468      2.00000
      6       1.5468      2.00000
      7       3.5731      2.00000
      8       3.5731      2.00000
      9       3.5882      2.00000
     10       3.5882      2.00000
     11       9.2854     -0.00000
     12       9.2854     -0.00000
     13      12.3396     -0.00000
     14      12.3396     -0.00000
     15      12.3935     -0.00000
     16      12.3935     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1208      2.00000
      2      -3.2612      2.00000
      3      -0.1590      2.00000
      4       1.9477      2.00000
      5       2.2956      2.00000
      6       3.6957      2.00000
      7       3.7207      2.00000
      8       5.2165      2.00000
      9       5.2334      2.00000
     10       6.4362      2.00006
     11       8.7848     -0.00000
     12       9.4163     -0.00000
     13      10.4922     -0.00000
     14      10.4962     -0.00000
     15      11.3295     -0.00000
     16      12.0711     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0081      2.00000
      2      -3.1474      2.00000
      3      -0.5649      2.00000
      4       1.4780      2.00000
      5       2.4038      2.00000
      6       3.8589      2.00000
      7       3.9818      2.00000
      8       5.3776      2.00000
      9       5.5075      2.00000
     10       6.2850      2.00000
     11       8.8850     -0.00000
     12       9.6938     -0.00000
     13       9.8708     -0.00000
     14       9.9284     -0.00000
     15      11.3078     -0.00000
     16      11.5486     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6721      2.00000
      2      -2.8078      2.00000
      3      -1.4628      2.00000
      4       0.4987      2.00000
      5       2.7235      2.00000
      6       4.2724      2.00000
      7       4.6115      2.00000
      8       5.4155      2.00000
      9       5.8064      2.00000
     10       6.5154      2.00059
     11       8.3792     -0.00000
     12       8.5977     -0.00000
     13       9.2734     -0.00000
     14       9.9803     -0.00000
     15      10.4545     -0.00000
     16      11.1688     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -2.4591      2.00000
      3      -2.2487      2.00000
      4      -0.5461      2.00000
      5       3.2387      2.00000
      6       4.6826      2.00000
      7       4.9642      2.00000
      8       5.3914      2.00000
      9       6.5064      2.00046
     10       7.0536      1.16119
     11       7.2927     -0.06527
     12       7.4045     -0.04075
     13       8.6419     -0.00000
     14       9.2926     -0.00000
     15       9.7794     -0.00000
     16      11.2767     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3711      2.00000
      2      -3.3711      2.00000
      3      -1.4846      2.00000
      4      -1.4846      2.00000
      5       3.9158      2.00000
      6       3.9158      2.00000
      7       5.8805      2.00000
      8       5.8805      2.00000
      9       6.3321      2.00000
     10       6.3321      2.00000
     11       7.4536     -0.02152
     12       7.4536     -0.02152
     13       8.2359     -0.00000
     14       8.2359     -0.00000
     15      10.4738     -0.00000
     16      10.4738     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0076      2.00000
      2      -3.1481      2.00000
      3      -0.5627      2.00000
      4       1.4855      2.00000
      5       2.4057      2.00000
      6       3.8359      2.00000
      7       3.9974      2.00000
      8       5.3593      2.00000
      9       5.5107      2.00000
     10       6.2871      2.00000
     11       8.8824     -0.00000
     12       9.7313     -0.00000
     13       9.7739     -0.00000
     14       9.9847     -0.00000
     15      11.3320     -0.00000
     16      11.4915     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8960      2.00000
      2      -3.0352      2.00000
      3      -0.8282      2.00000
      4       1.1959      2.00000
      5       2.5115      2.00000
      6       3.2732      2.00000
      7       4.8242      2.00000
      8       4.9047      2.00000
      9       5.8529      2.00000
     10       6.6853      2.01950
     11       8.2647     -0.00000
     12       9.0190     -0.00000
     13       9.9842     -0.00000
     14      10.2923     -0.00000
     15      10.7215     -0.00000
     16      11.5472     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5642      2.00000
      2      -2.6991      2.00000
      3      -1.5332      2.00000
      4       0.4352      2.00000
      5       2.8236      2.00000
      6       3.1951      2.00000
      7       4.7752      2.00000
      8       5.4333      2.00000
      9       5.9429      2.00000
     10       6.7917      2.06317
     11       7.6959     -0.00010
     12       8.5175     -0.00000
     13       9.3233     -0.00000
     14      10.2412     -0.00000
     15      11.3246     -0.00000
     16      11.4814     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0223      2.00000
      2      -2.4268      2.00000
      3      -2.1481      2.00000
      4      -0.5062      2.00000
      5       3.3233      2.00000
      6       3.6128      2.00000
      7       4.6795      2.00000
      8       5.3089      2.00000
      9       5.4722      2.00000
     10       6.9652      1.77992
     11       7.1905      0.17021
     12       8.7303     -0.00000
     13       9.1148     -0.00000
     14       9.8762     -0.00000
     15      10.8592     -0.00000
     16      11.2573     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2932      2.00000
      2      -3.2932      2.00000
      3      -1.4022      2.00000
      4      -1.4022      2.00000
      5       3.9699      2.00000
      6       3.9699      2.00000
      7       4.4012      2.00000
      8       4.4012      2.00000
      9       6.1010      2.00000
     10       6.1010      2.00000
     11       8.0115     -0.00000
     12       8.0115     -0.00000
     13       9.7690     -0.00000
     14       9.7690     -0.00000
     15      10.5322     -0.00000
     16      10.5322     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6709      2.00000
      2      -2.8090      2.00000
      3      -1.4570      2.00000
      4       0.5109      2.00000
      5       2.7275      2.00000
      6       4.2526      2.00000
      7       4.6111      2.00000
      8       5.4142      2.00000
      9       5.7854      2.00000
     10       6.5123      2.00054
     11       8.3731     -0.00000
     12       8.5812     -0.00000
     13       9.2657     -0.00000
     14       9.9781     -0.00000
     15      10.4434     -0.00000
     16      11.1997     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5635      2.00000
      2      -2.6996      2.00000
      3      -1.5290      2.00000
      4       0.4440      2.00000
      5       2.8258      2.00000
      6       3.1887      2.00000
      7       4.7621      2.00000
      8       5.4326      2.00000
      9       5.9376      2.00000
     10       6.7854      2.06074
     11       7.6923     -0.00011
     12       8.5099     -0.00000
     13       9.3206     -0.00000
     14      10.2220     -0.00000
     15      11.3313     -0.00000
     16      11.4920     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2466      2.00000
      2      -2.3759      2.00000
      3      -1.8184      2.00000
      4       0.1517      2.00000
      5       2.4875      2.00000
      6       3.1126      2.00000
      7       4.0768      2.00000
      8       5.1739      2.00000
      9       5.2570      2.00000
     10       6.9825      1.68428
     11       7.4323     -0.02902
     12       9.2002     -0.00000
     13       9.6182     -0.00000
     14      10.6772     -0.00000
     15      11.3092     -0.00000
     16      11.8356     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7387      2.00000
      2      -2.3845      2.00000
      3      -1.8548      2.00000
      4      -0.4441      2.00000
      5       2.4604      2.00000
      6       3.5587      2.00000
      7       3.9803      2.00000
      8       4.0683      2.00000
      9       4.7340      2.00000
     10       5.6920      2.00000
     11       8.7702     -0.00000
     12      10.0644     -0.00000
     13      10.4575     -0.00000
     14      10.6416     -0.00000
     15      10.9962     -0.00000
     16      11.3485     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0846      2.00000
      2      -3.0846      2.00000
      3      -1.1779      2.00000
      4      -1.1779      2.00000
      5       3.0112      2.00000
      6       3.0112      2.00000
      7       4.0991      2.00000
      8       4.0991      2.00000
      9       4.7209      2.00000
     10       4.7209      2.00000
     11       9.9248     -0.00000
     12       9.9248     -0.00000
     13      10.6743     -0.00000
     14      10.6743     -0.00000
     15      11.0018     -0.00000
     16      11.0018     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1197      2.00000
      2      -2.4511      2.00000
      3      -2.2513      2.00000
      4      -0.5320      2.00000
      5       3.2442      2.00000
      6       4.6867      2.00000
      7       4.9360      2.00000
      8       5.3917      2.00000
      9       6.4834      2.00025
     10       7.0414      1.26169
     11       7.2822     -0.05879
     12       7.3859     -0.04928
     13       8.6350     -0.00000
     14       9.2731     -0.00000
     15       9.7743     -0.00000
     16      11.2957     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0217      2.00000
      2      -2.4198      2.00000
      3      -2.1500      2.00000
      4      -0.4932      2.00000
      5       3.3272      2.00000
      6       3.6031      2.00000
      7       4.6767      2.00000
      8       5.2928      2.00000
      9       5.4692      2.00000
     10       6.9454      1.87134
     11       7.1861      0.19064
     12       8.7128     -0.00000
     13       9.0940     -0.00000
     14       9.8670     -0.00000
     15      10.8545     -0.00000
     16      11.2747     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7387      2.00000
      2      -2.3803      2.00000
      3      -1.8562      2.00000
      4      -0.4355      2.00000
      5       2.4555      2.00000
      6       3.5604      2.00000
      7       3.9787      2.00000
      8       4.0560      2.00000
      9       4.7351      2.00000
     10       5.6896      2.00000
     11       8.7573     -0.00000
     12      10.0611     -0.00000
     13      10.4385     -0.00000
     14      10.6553     -0.00000
     15      10.9747     -0.00000
     16      11.3569     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3111      2.00000
      2      -2.4853      2.00000
      3      -1.4083      2.00000
      4      -0.5325      2.00000
      5       1.8928      2.00000
      6       2.7957      2.00000
      7       3.4964      2.00000
      8       3.8904      2.00000
      9       4.5069      2.00000
     10       4.5975      2.00000
     11      10.0624     -0.00000
     12      10.3780     -0.00000
     13      10.3951     -0.00000
     14      10.8130     -0.00000
     15      11.2588     -0.00000
     16      12.0806     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8356      2.00000
      2      -2.8356      2.00000
      3      -0.9039      2.00000
      4      -0.9039      2.00000
      5       2.0430      2.00000
      6       2.0430      2.00000
      7       3.6586      2.00000
      8       3.6586      2.00000
      9       4.3257      2.00000
     10       4.3257      2.00000
     11      10.1354     -0.00000
     12      10.1354     -0.00000
     13      10.8432     -0.00000
     14      10.8432     -0.00000
     15      11.7325     -0.00000
     16      11.7325     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4433      2.00000
      2      -3.2889      2.00000
      3      -1.5611      2.00000
      4      -1.3977      2.00000
      5       3.8609      2.00000
      6       3.9794      2.00000
      7       5.7795      2.00000
      8       5.9738      2.00000
      9       6.2775      2.00000
     10       6.3372      2.00000
     11       7.3426     -0.06689
     12       7.5508     -0.00372
     13       8.1846     -0.00000
     14       8.2344     -0.00000
     15      10.4133     -0.00000
     16      10.5438     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3631      2.00000
      2      -3.2145      2.00000
      3      -1.4757      2.00000
      4      -1.3179      2.00000
      5       3.9157      2.00000
      6       4.0284      2.00000
      7       4.3267      2.00000
      8       4.4624      2.00000
      9       6.0132      2.00000
     10       6.1610      2.00000
     11       7.9358     -0.00000
     12       8.0419     -0.00000
     13       9.7041     -0.00000
     14       9.8026     -0.00000
     15      10.4785     -0.00000
     16      10.6025     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1456      2.00000
      2      -3.0180      2.00000
      3      -1.2419      2.00000
      4      -1.1049      2.00000
      5       2.9485      2.00000
      6       3.0658      2.00000
      7       4.0555      2.00000
      8       4.1404      2.00000
      9       4.6542      2.00000
     10       4.7731      2.00000
     11       9.8672     -0.00000
     12       9.9434     -0.00000
     13      10.6223     -0.00000
     14      10.7179     -0.00000
     15      10.9665     -0.00000
     16      11.0610     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8750      2.00000
      2      -2.7945      2.00000
      3      -0.9457      2.00000
      4      -0.8575      2.00000
      5       2.0046      2.00000
      6       2.0796      2.00000
      7       3.6161      2.00000
      8       3.6901      2.00000
      9       4.3038      2.00000
     10       4.3497      2.00000
     11      10.1115     -0.00000
     12      10.1646     -0.00000
     13      10.8198     -0.00000
     14      10.8727     -0.00000
     15      11.7040     -0.00000
     16      11.7366     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7154      2.00000
      2      -2.7154      2.00000
      3      -0.7675      2.00000
      4      -0.7675      2.00000
      5       1.6818      2.00000
      6       1.6818      2.00000
      7       3.2881      2.00000
      8       3.2881      2.00000
      9       4.3881      2.00000
     10       4.3881      2.00000
     11       9.8571     -0.00000
     12       9.8571     -0.00000
     13      10.9377     -0.00000
     14      10.9377     -0.00000
     15      12.4856     -0.00000
     16      12.4856     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1217      2.00000
      2      -2.4481      2.00000
      3      -2.2463      2.00000
      4      -0.5396      2.00000
      5       3.2346      2.00000
      6       4.7023      2.00000
      7       4.9338      2.00000
      8       5.3872      2.00000
      9       6.4877      2.00028
     10       7.0450      1.23171
     11       7.2887     -0.06313
     12       7.3897     -0.04750
     13       8.6278     -0.00000
     14       9.2615     -0.00000
     15       9.7944     -0.00000
     16      11.2683     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0237      2.00000
      2      -2.4169      2.00000
      3      -2.1451      2.00000
      4      -0.5004      2.00000
      5       3.3177      2.00000
      6       3.6018      2.00000
      7       4.6904      2.00000
      8       5.2951      2.00000
      9       5.4730      2.00000
     10       6.9421      1.88493
     11       7.1780      0.23142
     12       8.7202     -0.00000
     13       9.0972     -0.00000
     14       9.8853     -0.00000
     15      10.8460     -0.00000
     16      11.2479     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7406      2.00000
      2      -2.3782      2.00000
      3      -1.8516      2.00000
      4      -0.4410      2.00000
      5       2.4548      2.00000
      6       3.5506      2.00000
      7       3.9834      2.00000
      8       4.0601      2.00000
      9       4.7417      2.00000
     10       5.6824      2.00000
     11       8.7535     -0.00000
     12      10.0766     -0.00000
     13      10.4449     -0.00000
     14      10.6537     -0.00000
     15      10.9787     -0.00000
     16      11.3413     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3125      2.00000
      2      -2.4846      2.00000
      3      -1.4046      2.00000
      4      -0.5344      2.00000
      5       1.8935      2.00000
      6       2.7981      2.00000
      7       3.4950      2.00000
      8       3.8823      2.00000
      9       4.5027      2.00000
     10       4.6010      2.00000
     11      10.0652     -0.00000
     12      10.3746     -0.00000
     13      10.4114     -0.00000
     14      10.8205     -0.00000
     15      11.2516     -0.00000
     16      12.0795     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8363      2.00000
      2      -2.8363      2.00000
      3      -0.9021      2.00000
      4      -0.9021      2.00000
      5       2.0449      2.00000
      6       2.0449      2.00000
      7       3.6520      2.00000
      8       3.6520      2.00000
      9       4.3257      2.00000
     10       4.3257      2.00000
     11      10.1451     -0.00000
     12      10.1451     -0.00000
     13      10.8471     -0.00000
     14      10.8471     -0.00000
     15      11.7269     -0.00000
     16      11.7269     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6723      2.00000
      2      -2.8056      2.00000
      3      -1.4539      2.00000
      4       0.5027      2.00000
      5       2.7209      2.00000
      6       4.2511      2.00000
      7       4.6108      2.00000
      8       5.4278      2.00000
      9       5.7882      2.00000
     10       6.5148      2.00058
     11       8.3772     -0.00000
     12       8.5842     -0.00000
     13       9.2793     -0.00000
     14       9.9697     -0.00000
     15      10.4329     -0.00000
     16      11.1937     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5649      2.00000
      2      -2.6962      2.00000
      3      -1.5264      2.00000
      4       0.4370      2.00000
      5       2.8193      2.00000
      6       3.1884      2.00000
      7       4.7656      2.00000
      8       5.4430      2.00000
      9       5.9330      2.00000
     10       6.7898      2.06247
     11       7.6986     -0.00009
     12       8.4997     -0.00000
     13       9.3326     -0.00000
     14      10.2262     -0.00000
     15      11.3279     -0.00000
     16      11.4858     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2479      2.00000
      2      -2.3728      2.00000
      3      -1.8170      2.00000
      4       0.1481      2.00000
      5       2.4887      2.00000
      6       3.1064      2.00000
      7       4.0744      2.00000
      8       5.1805      2.00000
      9       5.2616      2.00000
     10       6.9728      1.73971
     11       7.4277     -0.03082
     12       9.2098     -0.00000
     13       9.6300     -0.00000
     14      10.6824     -0.00000
     15      11.3081     -0.00000
     16      11.8242     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7398      2.00000
      2      -2.3845      2.00000
      3      -1.8520      2.00000
      4      -0.4441      2.00000
      5       2.4630      2.00000
      6       3.5521      2.00000
      7       3.9857      2.00000
      8       4.0604      2.00000
      9       4.7373      2.00000
     10       5.6834      2.00000
     11       8.7649     -0.00000
     12      10.0755     -0.00000
     13      10.4669     -0.00000
     14      10.6580     -0.00000
     15      10.9901     -0.00000
     16      11.3447     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0854      2.00000
      2      -3.0854      2.00000
      3      -1.1759      2.00000
      4      -1.1759      2.00000
      5       3.0144      2.00000
      6       3.0144      2.00000
      7       4.0939      2.00000
      8       4.0939      2.00000
      9       4.7160      2.00000
     10       4.7160      2.00000
     11       9.9208     -0.00000
     12       9.9208     -0.00000
     13      10.6836     -0.00000
     14      10.6836     -0.00000
     15      11.0113     -0.00000
     16      11.0113     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0083      2.00000
      2      -3.1464      2.00000
      3      -0.5604      2.00000
      4       1.4789      2.00000
      5       2.4024      2.00000
      6       3.8351      2.00000
      7       3.9965      2.00000
      8       5.3606      2.00000
      9       5.5211      2.00000
     10       6.2881      2.00000
     11       8.8875     -0.00000
     12       9.7351     -0.00000
     13       9.7758     -0.00000
     14       9.9849     -0.00000
     15      11.3241     -0.00000
     16      11.4834     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8967      2.00000
      2      -3.0335      2.00000
      3      -0.8266      2.00000
      4       1.1914      2.00000
      5       2.5082      2.00000
      6       3.2744      2.00000
      7       4.8217      2.00000
      8       4.9025      2.00000
      9       5.8619      2.00000
     10       6.6885      2.02047
     11       8.2690     -0.00000
     12       9.0258     -0.00000
     13       9.9735     -0.00000
     14      10.2897     -0.00000
     15      10.7208     -0.00000
     16      11.5498     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5649      2.00000
      2      -2.6974      2.00000
      3      -1.5327      2.00000
      4       0.4340      2.00000
      5       2.8204      2.00000
      6       3.1980      2.00000
      7       4.7665      2.00000
      8       5.4405      2.00000
      9       5.9371      2.00000
     10       6.7967      2.06497
     11       7.7048     -0.00007
     12       8.5059     -0.00000
     13       9.3304     -0.00000
     14      10.2354     -0.00000
     15      11.3365     -0.00000
     16      11.4811     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0229      2.00000
      2      -2.4269      2.00000
      3      -2.1466      2.00000
      4      -0.5058      2.00000
      5       3.3204      2.00000
      6       3.6164      2.00000
      7       4.6768      2.00000
      8       5.3035      2.00000
      9       5.4774      2.00000
     10       6.9594      1.80865
     11       7.1795      0.22363
     12       8.7423     -0.00000
     13       9.1100     -0.00000
     14       9.8805     -0.00000
     15      10.8727     -0.00000
     16      11.2648     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2936      2.00000
      2      -3.2936      2.00000
      3      -1.4010      2.00000
      4      -1.4010      2.00000
      5       3.9664      2.00000
      6       3.9664      2.00000
      7       4.4072      2.00000
      8       4.4072      2.00000
      9       6.0913      2.00000
     10       6.0913      2.00000
     11       8.0055     -0.00000
     12       8.0055     -0.00000
     13       9.7828     -0.00000
     14       9.7828     -0.00000
     15      10.5363     -0.00000
     16      10.5363     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6956      2.00000
      2      -4.0283      2.00000
      3       0.2900      2.00000
      4       1.0231      2.00000
      5       4.0550      2.00000
      6       4.0807      2.00000
      7       4.1012      2.00000
      8       4.6450      2.00000
      9       4.6640      2.00000
     10       6.3199      2.00000
     11       8.3878     -0.00000
     12       9.8210     -0.00000
     13      10.4829     -0.00000
     14      10.7208     -0.00000
     15      10.8953     -0.00000
     16      10.9002     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5827      2.00000
      2      -3.9152      2.00000
      3      -0.1216      2.00000
      4       0.5952      2.00000
      5       4.1635      2.00000
      6       4.2410      2.00000
      7       4.3724      2.00000
      8       4.8062      2.00000
      9       4.9496      2.00000
     10       6.4274      2.00005
     11       8.1414     -0.00000
     12      10.0883     -0.00000
     13      10.2772     -0.00000
     14      10.3011     -0.00000
     15      10.4832     -0.00000
     16      10.6906     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2464      2.00000
      2      -3.5778      2.00000
      3      -1.0272      2.00000
      4      -0.3320      2.00000
      5       4.4838      2.00000
      6       4.6574      2.00000
      7       5.0050      2.00000
      8       5.2314      2.00000
      9       5.5770      2.00000
     10       6.7402      2.04043
     11       7.5200     -0.00692
     12       8.7754     -0.00000
     13       9.0927     -0.00000
     14       9.3668     -0.00000
     15       9.7338     -0.00000
     16       9.7419     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6942      2.00000
      2      -3.0234      2.00000
      3      -2.0284      2.00000
      4      -1.3463      2.00000
      5       4.9967      2.00000
      6       5.3389      2.00000
      7       5.7734      2.00000
      8       5.9289      2.00000
      9       6.1019      2.00000
     10       6.9621      1.79565
     11       7.1673      0.29036
     12       7.4484     -0.02320
     13       7.9812     -0.00000
     14       8.0393     -0.00000
     15       8.5508     -0.00000
     16       8.8963     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9430      2.00000
      2      -2.9430      2.00000
      3      -2.2683      2.00000
      4      -2.2683      2.00000
      5       5.6442      2.00000
      6       5.6442      2.00000
      7       6.2765      2.00000
      8       6.2765      2.00000
      9       6.6770      2.01713
     10       6.6770      2.01713
     11       6.8675      2.05525
     12       6.8675      2.05525
     13       7.5285     -0.00587
     14       7.5285     -0.00587
     15       8.1023     -0.00000
     16       8.1023     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5819      2.00000
      2      -3.9159      2.00000
      3      -0.1204      2.00000
      4       0.6020      2.00000
      5       4.1663      2.00000
      6       4.2218      2.00000
      7       4.3859      2.00000
      8       4.7857      2.00000
      9       4.9578      2.00000
     10       6.4246      2.00005
     11       8.1384     -0.00000
     12      10.1288     -0.00000
     13      10.1727     -0.00000
     14      10.3587     -0.00000
     15      10.4932     -0.00000
     16      10.7263     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4702      2.00000
      2      -3.8039      2.00000
      3      -0.3877      2.00000
      4       0.3271      2.00000
      5       3.6596      2.00000
      6       4.2339      2.00000
      7       4.2746      2.00000
      8       5.2919      2.00000
      9       5.8392      2.00000
     10       6.5275      2.00080
     11       7.9759     -0.00000
     12       8.7001     -0.00000
     13       9.3237     -0.00000
     14      10.2598     -0.00000
     15      10.6855     -0.00000
     16      11.1255     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -3.4704      2.00000
      3      -1.0973      2.00000
      4      -0.3992      2.00000
      5       3.5851      2.00000
      6       4.1751      2.00000
      7       4.5840      2.00000
      8       6.3206      2.00000
      9       6.7045      2.02580
     10       6.7789      2.05800
     11       7.2858     -0.06129
     12       7.6175     -0.00080
     13       7.8592     -0.00000
     14       9.6927     -0.00000
     15      10.6466     -0.00000
     16      11.2411     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5951      2.00000
      2      -2.9248      2.00000
      3      -1.9951      2.00000
      4      -1.3113      2.00000
      5       4.0067      2.00000
      6       4.6027      2.00000
      7       5.0707      2.00000
      8       5.8580      2.00000
      9       6.4999      2.00039
     10       6.5536      2.00150
     11       7.3247     -0.07055
     12       7.3946     -0.04527
     13       8.1055     -0.00000
     14       8.9463     -0.00000
     15       9.5812     -0.00000
     16      10.1817     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8643      2.00000
      2      -2.8643      2.00000
      3      -2.1891      2.00000
      4      -2.1891      2.00000
      5       4.7913      2.00000
      6       4.7913      2.00000
      7       5.3144      2.00000
      8       5.3144      2.00000
      9       5.8858      2.00000
     10       5.8858      2.00000
     11       7.9374     -0.00000
     12       7.9374     -0.00000
     13       8.5921     -0.00000
     14       8.5921     -0.00000
     15       9.0906     -0.00000
     16       9.0906     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2445      2.00000
      2      -3.5791      2.00000
      3      -1.0229      2.00000
      4      -0.3203      2.00000
      5       4.4895      2.00000
      6       4.6404      2.00000
      7       5.0084      2.00000
      8       5.2062      2.00000
      9       5.5713      2.00000
     10       6.7351      2.03813
     11       7.5173     -0.00729
     12       8.7678     -0.00000
     13       9.0722     -0.00000
     14       9.3658     -0.00000
     15       9.7226     -0.00000
     16       9.7617     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1369      2.00000
      2      -3.4710      2.00000
      3      -1.0940      2.00000
      4      -0.3908      2.00000
      5       3.5807      2.00000
      6       4.1628      2.00000
      7       4.5869      2.00000
      8       6.3118      2.00000
      9       6.7016      2.02478
     10       6.7753      2.05647
     11       7.2807     -0.05758
     12       7.6178     -0.00080
     13       7.8493     -0.00000
     14       9.7064     -0.00000
     15      10.6237     -0.00000
     16      11.2372     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8193      2.00000
      2      -3.1513      2.00000
      3      -1.3828      2.00000
      4      -0.6826      2.00000
      5       2.8788      2.00000
      6       3.4669      2.00000
      7       4.8608      2.00000
      8       5.6442      2.00000
      9       6.3344      2.00000
     10       6.9383      1.89959
     11       7.1860      0.19129
     12       7.7701     -0.00001
     13       8.6197     -0.00000
     14       9.4921     -0.00000
     15      11.7163     -0.00000
     16      12.0637     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3101      2.00000
      2      -2.6381      2.00000
      3      -1.9510      2.00000
      4      -1.2612      2.00000
      5       2.8543      2.00000
      6       3.4521      2.00000
      7       4.3729      2.00000
      8       4.9026      2.00000
      9       5.4748      2.00000
     10       6.5326      2.00090
     11       7.6392     -0.00046
     12       8.6387     -0.00000
     13       9.4515     -0.00000
     14       9.8858     -0.00000
     15      11.3999     -0.00000
     16      11.9804     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6540      2.00000
      2      -2.6540      2.00000
      3      -1.9749      2.00000
      4      -1.9749      2.00000
      5       3.4081      2.00000
      6       3.4081      2.00000
      7       4.0099      2.00000
      8       4.0099      2.00000
      9       5.9631      2.00000
     10       5.9631      2.00000
     11       8.2079     -0.00000
     12       8.2079     -0.00000
     13      10.4300     -0.00000
     14      10.4300     -0.00000
     15      11.0104     -0.00000
     16      11.0104     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6922      2.00000
      2      -3.0261      2.00000
      3      -2.0216      2.00000
      4      -1.3325      2.00000
      5       5.0046      2.00000
      6       5.3264      2.00000
      7       5.7692      2.00000
      8       5.8956      2.00000
      9       6.0976      2.00000
     10       6.9559      1.82534
     11       7.1597      0.33504
     12       7.4343     -0.02825
     13       7.9617     -0.00000
     14       8.0278     -0.00000
     15       8.5410     -0.00000
     16       8.9185     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5939      2.00000
      2      -2.9269      2.00000
      3      -1.9894      2.00000
      4      -1.2985      2.00000
      5       4.0000      2.00000
      6       4.5836      2.00000
      7       5.0758      2.00000
      8       5.8555      2.00000
      9       6.4987      2.00038
     10       6.5447      2.00121
     11       7.3066     -0.06990
     12       7.3883     -0.04817
     13       8.0877     -0.00000
     14       8.9667     -0.00000
     15       9.5539     -0.00000
     16      10.1775     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3098      2.00000
      2      -2.6395      2.00000
      3      -1.9476      2.00000
      4      -1.2529      2.00000
      5       2.8510      2.00000
      6       3.4409      2.00000
      7       4.3718      2.00000
      8       4.9009      2.00000
      9       5.4764      2.00000
     10       6.5301      2.00085
     11       7.6362     -0.00050
     12       8.6424     -0.00000
     13       9.4441     -0.00000
     14       9.8777     -0.00000
     15      11.3753     -0.00000
     16      11.9761     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8803      2.00000
      2      -2.2036      2.00000
      3      -2.0509      2.00000
      4      -1.3565      2.00000
      5       2.2865      2.00000
      6       2.8783      2.00000
      7       3.1935      2.00000
      8       3.7954      2.00000
      9       5.7548      2.00000
     10       6.4208      2.00004
     11       8.0075     -0.00000
     12       8.6909     -0.00000
     13      10.9325     -0.00000
     14      11.5236     -0.00000
     15      11.5491     -0.00000
     16      12.2525     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4024      2.00000
      2      -2.4024      2.00000
      3      -1.7162      2.00000
      4      -1.7162      2.00000
      5       2.4383      2.00000
      6       2.4383      2.00000
      7       3.0376      2.00000
      8       3.0376      2.00000
      9       6.1350      2.00000
     10       6.1350      2.00000
     11       8.4079     -0.00000
     12       8.4079     -0.00000
     13      11.6373     -0.00000
     14      11.6373     -0.00000
     15      12.1321     -0.00000
     16      12.1321     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0158      2.00000
      2      -2.8603      2.00000
      3      -2.3422      2.00000
      4      -2.1842      2.00000
      5       5.5918      2.00000
      6       5.7099      2.00000
      7       6.1704      2.00000
      8       6.3670      2.00001
      9       6.6419      2.00942
     10       6.6896      2.02079
     11       6.7482      2.04407
     12       6.9493      1.85509
     13       7.4733     -0.01582
     14       7.5244     -0.00636
     15       8.0532     -0.00000
     16       8.1702     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9351      2.00000
      2      -2.7853      2.00000
      3      -2.2600      2.00000
      4      -2.1077      2.00000
      5       4.7183      2.00000
      6       4.8539      2.00000
      7       5.2581      2.00000
      8       5.3403      2.00000
      9       5.8592      2.00000
     10       5.9172      2.00000
     11       7.9008     -0.00000
     12       7.9616     -0.00000
     13       8.5538     -0.00000
     14       8.6005     -0.00000
     15       9.0301     -0.00000
     16       9.1316     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7159      2.00000
      2      -2.5871      2.00000
      3      -2.0363      2.00000
      4      -1.9048      2.00000
      5       3.3469      2.00000
      6       3.4647      2.00000
      7       3.9413      2.00000
      8       4.0580      2.00000
      9       5.9170      2.00000
     10       6.0097      2.00000
     11       8.1646     -0.00000
     12       8.2613     -0.00000
     13      10.3665     -0.00000
     14      10.4451     -0.00000
     15      10.9588     -0.00000
     16      11.0427     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4425      2.00000
      2      -2.3612      2.00000
      3      -1.7558      2.00000
      4      -1.6723      2.00000
      5       2.4006      2.00000
      6       2.4762      2.00000
      7       2.9946      2.00000
      8       3.0713      2.00000
      9       6.1055      2.00000
     10       6.1627      2.00000
     11       8.3812     -0.00000
     12       8.4412     -0.00000
     13      11.6133     -0.00000
     14      11.6710     -0.00000
     15      12.0983     -0.00000
     16      12.1371     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2810      2.00000
      2      -2.2810      2.00000
      3      -1.5891      2.00000
      4      -1.5891      2.00000
      5       2.0764      2.00000
      6       2.0764      2.00000
      7       2.6679      2.00000
      8       2.6679      2.00000
      9       6.2146      2.00000
     10       6.2146      2.00000
     11       8.4997     -0.00000
     12       8.4997     -0.00000
     13      11.3531     -0.00000
     14      11.3531     -0.00000
     15      12.8989      0.00000
     16      12.8989      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6961      2.00000
      2      -3.0208      2.00000
      3      -2.0158      2.00000
      4      -1.3405      2.00000
      5       4.9903      2.00000
      6       5.3222      2.00000
      7       5.7700      2.00000
      8       5.9008      2.00000
      9       6.1024      2.00000
     10       6.9733      1.73718
     11       7.1742      0.25172
     12       7.4412     -0.02570
     13       7.9720     -0.00000
     14       8.0190     -0.00000
     15       8.5308     -0.00000
     16       8.8929     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5978      2.00000
      2      -2.9216      2.00000
      3      -1.9839      2.00000
      4      -1.3060      2.00000
      5       3.9970      2.00000
      6       4.5882      2.00000
      7       5.0613      2.00000
      8       5.8644      2.00000
      9       6.5121      2.00054
     10       6.5382      2.00103
     11       7.2976     -0.06737
     12       7.4057     -0.04019
     13       8.1000     -0.00000
     14       8.9421     -0.00000
     15       9.5618     -0.00000
     16      10.1676     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3134      2.00000
      2      -2.6346      2.00000
      3      -1.9436      2.00000
      4      -1.2585      2.00000
      5       2.8495      2.00000
      6       3.4432      2.00000
      7       4.3770      2.00000
      8       4.8934      2.00000
      9       5.4638      2.00000
     10       6.5431      2.00117
     11       7.6516     -0.00033
     12       8.6303     -0.00000
     13       9.4334     -0.00000
     14       9.8865     -0.00000
     15      11.3811     -0.00000
     16      11.9668     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8832      2.00000
      2      -2.1997      2.00000
      3      -2.0495      2.00000
      4      -1.3584      2.00000
      5       2.2878      2.00000
      6       2.8767      2.00000
      7       3.1989      2.00000
      8       3.7878      2.00000
      9       5.7456      2.00000
     10       6.4257      2.00005
     11       8.0194     -0.00000
     12       8.6856     -0.00000
     13      10.9225     -0.00000
     14      11.5362     -0.00000
     15      11.5539     -0.00000
     16      12.2710     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4037      2.00000
      2      -2.4037      2.00000
      3      -1.7144      2.00000
      4      -1.7144      2.00000
      5       2.4423      2.00000
      6       2.4423      2.00000
      7       3.0322      2.00000
      8       3.0322      2.00000
      9       6.1315      2.00000
     10       6.1315      2.00000
     11       8.4129     -0.00000
     12       8.4129     -0.00000
     13      11.6503     -0.00000
     14      11.6503     -0.00000
     15      12.1230     -0.00000
     16      12.1230     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2472      2.00000
      2      -3.5755      2.00000
      3      -1.0169      2.00000
      4      -0.3286      2.00000
      5       4.4797      2.00000
      6       4.6376      2.00000
      7       5.0054      2.00000
      8       5.2097      2.00000
      9       5.5770      2.00000
     10       6.7465      2.04327
     11       7.5354     -0.00512
     12       8.7756     -0.00000
     13       9.0817     -0.00000
     14       9.3557     -0.00000
     15       9.7106     -0.00000
     16       9.7377     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1396      2.00000
      2      -3.4673      2.00000
      3      -1.0889      2.00000
      4      -0.3979      2.00000
      5       3.5799      2.00000
      6       4.1643      2.00000
      7       4.5772      2.00000
      8       6.3086      2.00000
      9       6.7077      2.02699
     10       6.7859      2.06093
     11       7.2901     -0.06391
     12       7.6331     -0.00054
     13       7.8386     -0.00000
     14       9.6854     -0.00000
     15      10.6303     -0.00000
     16      11.2286     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8218      2.00000
      2      -3.1479      2.00000
      3      -1.3801      2.00000
      4      -0.6862      2.00000
      5       2.8811      2.00000
      6       3.4640      2.00000
      7       4.8510      2.00000
      8       5.6543      2.00000
      9       6.3214      2.00000
     10       6.9481      1.85997
     11       7.1979      0.13715
     12       7.7599     -0.00001
     13       8.6339     -0.00000
     14       9.4790     -0.00000
     15      11.7144     -0.00000
     16      12.0714     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3123      2.00000
      2      -2.6351      2.00000
      3      -1.9509      2.00000
      4      -1.2612      2.00000
      5       2.8594      2.00000
      6       3.4452      2.00000
      7       4.3794      2.00000
      8       4.8946      2.00000
      9       5.4660      2.00000
     10       6.5339      2.00093
     11       7.6489     -0.00036
     12       8.6362     -0.00000
     13       9.4432     -0.00000
     14       9.8991     -0.00000
     15      11.3893     -0.00000
     16      11.9963     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6555      2.00000
      2      -2.6555      2.00000
      3      -1.9729      2.00000
      4      -1.9729      2.00000
      5       3.4147      2.00000
      6       3.4147      2.00000
      7       4.0007      2.00000
      8       4.0007      2.00000
      9       5.9588      2.00000
     10       5.9588      2.00000
     11       8.2141     -0.00000
     12       8.2141     -0.00000
     13      10.4178     -0.00000
     14      10.4178     -0.00000
     15      11.0261     -0.00000
     16      11.0261     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5832      2.00000
      2      -3.9141      2.00000
      3      -0.1159      2.00000
      4       0.5957      2.00000
      5       4.1613      2.00000
      6       4.2204      2.00000
      7       4.3835      2.00000
      8       4.7875      2.00000
      9       4.9621      2.00000
     10       6.4305      2.00005
     11       8.1500     -0.00000
     12      10.1361     -0.00000
     13      10.1743     -0.00000
     14      10.3552     -0.00000
     15      10.4813     -0.00000
     16      10.7168     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4715      2.00000
      2      -3.8020      2.00000
      3      -0.3846      2.00000
      4       0.3228      2.00000
      5       3.6619      2.00000
      6       4.2309      2.00000
      7       4.2699      2.00000
      8       5.2866      2.00000
      9       5.8469      2.00000
     10       6.5333      2.00092
     11       7.9850     -0.00000
     12       8.7100     -0.00000
     13       9.3110     -0.00000
     14      10.2479     -0.00000
     15      10.6803     -0.00000
     16      11.1241     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1393      2.00000
      2      -3.4686      2.00000
      3      -1.0963      2.00000
      4      -0.4005      2.00000
      5       3.5909      2.00000
      6       4.1672      2.00000
      7       4.5794      2.00000
      8       6.3138      2.00000
      9       6.7113      2.02831
     10       6.7848      2.06049
     11       7.2953     -0.06647
     12       7.6242     -0.00068
     13       7.8469     -0.00000
     14       9.6880     -0.00000
     15      10.6366     -0.00000
     16      11.2540     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5963      2.00000
      2      -2.9233      2.00000
      3      -1.9954      2.00000
      4      -1.3108      2.00000
      5       4.0143      2.00000
      6       4.5923      2.00000
      7       5.0657      2.00000
      8       5.8693      2.00000
      9       6.4974      2.00037
     10       6.5430      2.00116
     11       7.3132     -0.07076
     12       7.4006     -0.04249
     13       8.1207     -0.00000
     14       8.9456     -0.00000
     15       9.5690     -0.00000
     16      10.1974     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8652      2.00000
      2      -2.8652      2.00000
      3      -2.1879      2.00000
      4      -2.1879      2.00000
      5       4.7989      2.00000
      6       4.7989      2.00000
      7       5.3062      2.00000
      8       5.3062      2.00000
      9       5.8806      2.00000
     10       5.8806      2.00000
     11       7.9386     -0.00000
     12       7.9386     -0.00000
     13       8.5834     -0.00000
     14       8.5834     -0.00000
     15       9.1056     -0.00000
     16       9.1056     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.628 -67.064   0.004   0.000  -0.000   0.006   0.001  -0.000
-67.064 115.915  -0.006  -0.001   0.000  -0.009  -0.001   0.000
  0.004  -0.006   9.161  -0.000  -0.000  14.588  -0.000  -0.000
  0.000  -0.001  -0.000   9.160   0.000  -0.000  14.588   0.000
 -0.000   0.000  -0.000   0.000   9.161  -0.000   0.000  14.588
  0.006  -0.009  14.588  -0.000  -0.000  23.240  -0.000  -0.000
  0.001  -0.001  -0.000  14.588   0.000  -0.000  23.240   0.000
 -0.000   0.000  -0.000   0.000  14.588  -0.000   0.000  23.240
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.001   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.011  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006   0.005   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.011   0.005   2.604  -0.002   0.000  -0.657   0.002   0.000   0.000   0.001  -0.002  -0.000  -0.001
 -0.000   0.001  -0.002   2.617   0.000   0.002  -0.661   0.000  -0.000   0.008   0.002   0.000  -0.001
  0.000   0.000  -0.000   0.000   2.607   0.000   0.000  -0.660   0.011  -0.000  -0.000  -0.001   0.000
  0.002  -0.001  -0.657   0.002   0.000   0.196  -0.001  -0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000   0.002  -0.661  -0.000  -0.001   0.197   0.000   0.000  -0.002  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.660   0.000   0.000   0.197  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.011   0.000   0.000  -0.003   0.023   0.000  -0.000  -0.002   0.000
 -0.000   0.000   0.001   0.008  -0.000  -0.000  -0.002  -0.000   0.000   0.005   0.003  -0.000  -0.000
 -0.001   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0107: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0342: real time    0.0349
    STRESS:  cpu time    0.1089: real time    0.1112
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96774    -7.96774    -7.96774
  Ewald    -219.41865  -219.84305  -218.75000    -0.00000     0.01009     0.00000
  Hartree     6.89837     6.80537     7.13021    -0.00000     0.01372    -0.00000
  E(xc)     -80.06783   -80.07026   -80.10267    -0.00000    -0.00458    -0.00000
  Local     -95.70693   -95.23602   -97.20642     0.00000    -0.08606    -0.00000
  n-local   330.25579   330.25695   330.68718    -0.40489     0.04446    -1.86590
  augment   -68.24277   -68.25501   -68.33736     0.00000    -0.01457     0.00000
  Kinetic   134.29674   134.41215   134.61765     0.74117     0.05672    -0.06366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04698     0.10239     0.07085     0.00000     0.01979     0.00000
  in kB       0.62896     1.37074     0.94844     0.00000     0.26491     0.00000
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.68
      direct lattice vectors                 reciprocal lattice vectors
     4.396391441  0.000000000  0.000000000     0.227459273  0.000000000  0.000000000
     0.000000000  4.366430987 -0.446950245     0.000000000  0.226683766 -0.022823527
     0.000000000  0.621321209  6.170975831     0.000000000  0.016418208  0.160395867

  length of vectors
     4.396391441  4.389246415  6.202175646     0.227459273  0.227829855  0.161233966


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.334E-13 0.106E+01 0.410E+00   0.346E-15 -.154E+01 -.444E+00   0.000E+00 0.445E+00 0.258E-01   -.236E-14 0.918E-04 0.352E-04
   -.193E-13 -.661E+00 0.574E+00   -.314E-16 0.790E+00 -.663E+00   -.108E-18 -.580E-01 0.687E-01   0.263E-14 -.514E-04 0.554E-04
   -.321E-13 0.661E+00 -.574E+00   0.733E-14 -.790E+00 0.663E+00   0.108E-18 0.580E-01 -.687E-01   -.241E-14 0.514E-04 -.554E-04
   -.198E-13 -.106E+01 -.410E+00   -.695E-14 0.154E+01 0.444E+00   0.000E+00 -.445E+00 -.258E-01   0.255E-14 -.918E-04 -.352E-04
 -----------------------------------------------------------------------------------------------
   -.105E-12 0.153E-05 0.152E-04   0.695E-15 -.222E-15 -.555E-16   0.000E+00 -.555E-16 -.139E-16   0.404E-15 0.628E-11 0.681E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29729      3.71529      4.29850         0.000000     -0.035867     -0.007788
      1.09910      1.50383      4.52617         0.000000      0.070904     -0.020181
      3.29729      3.48392      1.19785         0.000000     -0.070904      0.020181
      1.09910      1.27246      1.42552         0.000000      0.035867      0.007788
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37896200 eV

  energy  without entropy=      -16.38614592  energy(sigma->0) =      -16.38135664
 
 d Force = 0.6151488E-03[ 0.450E-03, 0.780E-03]  d Energy = 0.7505461E-03-0.135E-03
 d Force =-0.2386713E-01[-0.226E-01,-0.251E-01]  d Ewald  = 0.8023051E+00-0.826E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0013: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0065
    ORTHCH:  cpu time    0.0169: real time    0.0173
     LOOP+:  cpu time    4.4366: real time    4.5039


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0068: real time    0.0086
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8967: real time    0.9066
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9151: real time    0.9268

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4631609E-03  (-0.9318422E-03)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1820816 magnetization 

 Broyden mixing:
  rms(total) = 0.19651E-02    rms(broyden)= 0.19649E-02
  rms(prec ) = 0.34922E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96280433
  Ewald energy   TEWEN  =      -657.87618739
  -Hartree energ DENC   =       -20.82860294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.47901437
  PAW double counting   =      1142.21675541     -926.59480856
  entropy T*S    EENTRO =         0.00739322
  eigenvalues    EBANDS =        38.33506057
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37942484 eV

  energy without entropy =      -16.38681806  energy(sigma->0) =      -16.38188925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0006: real time    1.0435
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0144: real time    1.0666

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.2417274E-04  (-0.3464468E-04)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1823194 magnetization 

 Broyden mixing:
  rms(total) = 0.12747E-02    rms(broyden)= 0.12746E-02
  rms(prec ) = 0.21271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1179
  1.1179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96280433
  Ewald energy   TEWEN  =      -657.87618739
  -Hartree energ DENC   =       -20.83820938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48030896
  PAW double counting   =      1141.88470996     -926.26255059
  entropy T*S    EENTRO =         0.00739187
  eigenvalues    EBANDS =        38.34572625
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37944901 eV

  energy without entropy =      -16.38684088  energy(sigma->0) =      -16.38191297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7152: real time    0.7219
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7290: real time    0.7445

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.4978971E-05  (-0.6315042E-06)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1821250 magnetization 

 Broyden mixing:
  rms(total) = 0.52087E-03    rms(broyden)= 0.52087E-03
  rms(prec ) = 0.88950E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  1.0043  2.2190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96280433
  Ewald energy   TEWEN  =      -657.87618739
  -Hartree energ DENC   =       -20.84662262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48174528
  PAW double counting   =      1141.19926733     -925.57699281
  entropy T*S    EENTRO =         0.00738970
  eigenvalues    EBANDS =        38.35546783
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37944403 eV

  energy without entropy =      -16.38683373  energy(sigma->0) =      -16.38190726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6239: real time    0.6331
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6378: real time    0.6562

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1524417E-05  (-0.2534760E-06)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1819557 magnetization 

 Broyden mixing:
  rms(total) = 0.17238E-03    rms(broyden)= 0.17238E-03
  rms(prec ) = 0.19749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8152
  1.0332  2.2061  2.2061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96280433
  Ewald energy   TEWEN  =      -657.87618739
  -Hartree energ DENC   =       -20.85237128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48282223
  PAW double counting   =      1140.77827762     -925.15574428
  entropy T*S    EENTRO =         0.00738823
  eigenvalues    EBANDS =        38.36203760
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37944251 eV

  energy without entropy =      -16.38683074  energy(sigma->0) =      -16.38190525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0122
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5966: real time    0.5978
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6012: real time    0.6125

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1780165E-07  (-0.2914550E-07)
 number of electron      19.9999998 magnetization 
 augmentation part       -3.1819557 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.96280433
  Ewald energy   TEWEN  =      -657.87618739
  -Hartree energ DENC   =       -20.85222144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48285929
  PAW double counting   =      1140.91471748     -925.29198777
  entropy T*S    EENTRO =         0.00738834
  eigenvalues    EBANDS =        38.36172833
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37944253 eV

  energy without entropy =      -16.38683087  energy(sigma->0) =      -16.38190531


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8486       2 -85.8513       3 -85.8513       4 -85.8486
 
 
 
 E-fermi :   7.0647     XC(G=0):  -9.6073     alpha+bet :-11.9573


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2685      2.00000
      2      -2.8488      2.00000
      3      -0.3210      2.00000
      4       1.5411      2.00000
      5       2.5312      2.00000
      6       3.5548      2.00000
      7       3.5882      2.00000
      8       5.4719      2.00000
      9       5.4744      2.00000
     10       5.4935      2.00000
     11       9.2766     -0.00000
     12      10.3377     -0.00000
     13      10.3396     -0.00000
     14      10.3838     -0.00000
     15      11.8962     -0.00000
     16      11.9150     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1559      2.00000
      2      -2.7345      2.00000
      3      -0.7244      2.00000
      4       1.6486      2.00000
      5       2.0083      2.00000
      6       3.7228      2.00000
      7       3.8388      2.00000
      8       5.2552      2.00000
      9       5.6375      2.00000
     10       5.9134      2.00000
     11       9.5486     -0.00000
     12       9.6995     -0.00000
     13       9.7825     -0.00000
     14      10.4945     -0.00000
     15      11.5886     -0.00000
     16      11.7220     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8204      2.00000
      2      -2.3931      2.00000
      3      -1.6183      2.00000
      4       0.9707      2.00000
      5       1.9660      2.00000
      6       4.1345      2.00000
      7       4.4661      2.00000
      8       4.6778      2.00000
      9       6.0694      2.00000
     10       6.7449      2.04625
     11       8.2308     -0.00000
     12       8.4841     -0.00000
     13      10.2604     -0.00000
     14      10.8178     -0.00000
     15      10.8256     -0.00000
     16      11.0499     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2699      2.00000
      2      -2.6117      2.00000
      3      -1.8302      2.00000
      4      -0.1045      2.00000
      5       2.4772      2.00000
      6       3.9190      2.00000
      7       4.8143      2.00000
      8       5.2455      2.00000
      9       6.7743      2.05945
     10       6.9069      1.97417
     11       7.2617     -0.04709
     12       7.6414     -0.00035
     13       8.9233     -0.00000
     14       9.6850     -0.00000
     15      11.3426     -0.00000
     16      11.9940     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5217      2.00000
      2      -3.5217      2.00000
      3      -1.0584      2.00000
      4      -1.0584      2.00000
      5       3.1488      2.00000
      6       3.1488      2.00000
      7       5.7373      2.00000
      8       5.7373      2.00000
      9       6.1847      2.00000
     10       6.1847      2.00000
     11       7.7293     -0.00003
     12       7.7293     -0.00003
     13       8.6223     -0.00000
     14       8.6223     -0.00000
     15      12.0170     -0.00000
     16      12.0170     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1557      2.00000
      2      -2.7343      2.00000
      3      -0.7209      2.00000
      4       1.6488      2.00000
      5       2.0134      2.00000
      6       3.6944      2.00000
      7       3.8583      2.00000
      8       5.2570      2.00000
      9       5.6190      2.00000
     10       5.9223      2.00000
     11       9.5820     -0.00000
     12       9.6214     -0.00000
     13       9.8267     -0.00000
     14      10.4946     -0.00000
     15      11.6033     -0.00000
     16      11.7084     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0443      2.00000
      2      -2.6208      2.00000
      3      -0.9858      2.00000
      4       1.7073      2.00000
      5       1.7540      2.00000
      6       3.1357      2.00000
      7       4.7602      2.00000
      8       5.0842      2.00000
      9       5.0976      2.00000
     10       6.8539      2.05971
     11       8.1304     -0.00000
     12      10.1536     -0.00000
     13      10.2960     -0.00000
     14      10.5645     -0.00000
     15      10.6021     -0.00000
     16      11.1132     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7131      2.00000
      2      -2.2826      2.00000
      3      -1.6886      2.00000
      4       0.9105      2.00000
      5       2.0637      2.00000
      6       3.0567      2.00000
      7       4.6029      2.00000
      8       5.0796      2.00000
      9       5.7953      2.00000
     10       6.6480      2.01209
     11       7.9787     -0.00000
     12       8.8378     -0.00000
     13      10.0725     -0.00000
     14      10.8032     -0.00000
     15      10.9175     -0.00000
     16      11.3468     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1720      2.00000
      2      -2.5798      2.00000
      3      -1.7271      2.00000
      4      -0.0598      2.00000
      5       2.5594      2.00000
      6       3.4731      2.00000
      7       3.9239      2.00000
      8       5.3292      2.00000
      9       5.5657      2.00000
     10       6.8178      2.07089
     11       7.5047     -0.00795
     12       8.9857     -0.00000
     13       9.0665     -0.00000
     14      10.9722     -0.00000
     15      11.2118     -0.00000
     16      11.4142     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4443      2.00000
      2      -3.4443      2.00000
      3      -0.9724      2.00000
      4      -0.9724      2.00000
      5       3.2030      2.00000
      6       3.2030      2.00000
      7       4.2570      2.00000
      8       4.2570      2.00000
      9       6.4002      2.00003
     10       6.4002      2.00003
     11       7.8663     -0.00000
     12       7.8663     -0.00000
     13      10.1298     -0.00000
     14      10.1298     -0.00000
     15      11.5348     -0.00000
     16      11.5348     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8197      2.00000
      2      -2.3925      2.00000
      3      -1.6109      2.00000
      4       0.9796      2.00000
      5       1.9669      2.00000
      6       4.1101      2.00000
      7       4.4687      2.00000
      8       4.6827      2.00000
      9       6.0493      2.00000
     10       6.7419      2.04487
     11       8.2266     -0.00000
     12       8.4668     -0.00000
     13      10.2565     -0.00000
     14      10.8023     -0.00000
     15      10.8217     -0.00000
     16      11.0761     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7126      2.00000
      2      -2.2821      2.00000
      3      -1.6833      2.00000
      4       0.9169      2.00000
      5       2.0643      2.00000
      6       3.0483      2.00000
      7       4.6063      2.00000
      8       5.0707      2.00000
      9       5.7885      2.00000
     10       6.6414      2.01079
     11       7.9732     -0.00000
     12       8.8310     -0.00000
     13      10.0579     -0.00000
     14      10.7941     -0.00000
     15      10.9176     -0.00000
     16      11.3674     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3962      2.00000
      2      -1.9732      2.00000
      3      -1.9551      2.00000
      4       0.6254      2.00000
      5       2.3485      2.00000
      6       2.3494      2.00000
      7       4.3501      2.00000
      8       4.3638      2.00000
      9       5.1130      2.00000
     10       7.2856     -0.06571
     11       7.3023     -0.07048
     12       9.5027     -0.00000
     13      10.1247     -0.00000
     14      11.1520     -0.00000
     15      11.1928     -0.00000
     16      12.2759     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8893      2.00000
      2      -2.5384      2.00000
      3      -1.4273      2.00000
      4       0.0139      2.00000
      5       2.3216      2.00000
      6       2.7929      2.00000
      7       3.8355      2.00000
      8       3.9039      2.00000
      9       4.3799      2.00000
     10       5.9979      2.00000
     11       8.6310     -0.00000
     12       9.9909     -0.00000
     13      10.8191     -0.00000
     14      10.8704     -0.00000
     15      11.1329     -0.00000
     16      11.6842     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2368      2.00000
      2      -3.2368      2.00000
      3      -0.7382      2.00000
      4      -0.7382      2.00000
      5       2.8710      2.00000
      6       2.8710      2.00000
      7       3.3431      2.00000
      8       3.3431      2.00000
      9       4.9889      2.00000
     10       4.9889      2.00000
     11       9.8136     -0.00000
     12       9.8136     -0.00000
     13      10.3670     -0.00000
     14      10.3670     -0.00000
     15      12.0334     -0.00000
     16      12.0334     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2693      2.00000
      2      -2.6024      2.00000
      3      -1.8298      2.00000
      4      -0.0940      2.00000
      5       2.4784      2.00000
      6       3.9258      2.00000
      7       4.7922      2.00000
      8       5.2387      2.00000
      9       6.7535      2.05020
     10       6.8962      2.00015
     11       7.2441     -0.02183
     12       7.6331     -0.00044
     13       8.9109     -0.00000
     14       9.6649     -0.00000
     15      11.3407     -0.00000
     16      11.9382     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1716      2.00000
      2      -2.5715      2.00000
      3      -1.7269      2.00000
      4      -0.0504      2.00000
      5       2.5604      2.00000
      6       3.4604      2.00000
      7       3.9298      2.00000
      8       5.3242      2.00000
      9       5.5527      2.00000
     10       6.7983      2.06786
     11       7.5011     -0.00849
     12       8.9670     -0.00000
     13       9.0471     -0.00000
     14      10.9565     -0.00000
     15      11.1930     -0.00000
     16      11.4116     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8893      2.00000
      2      -2.5333      2.00000
      3      -1.4275      2.00000
      4       0.0198      2.00000
      5       2.3150      2.00000
      6       2.7933      2.00000
      7       3.8331      2.00000
      8       3.9072      2.00000
      9       4.3726      2.00000
     10       5.9958      2.00000
     11       8.6182     -0.00000
     12       9.9848     -0.00000
     13      10.8018     -0.00000
     14      10.8580     -0.00000
     15      11.1281     -0.00000
     16      11.6865     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4629      2.00000
      2      -2.6393      2.00000
      3      -0.9690      2.00000
      4      -0.0688      2.00000
      5       1.7544      2.00000
      6       2.6547      2.00000
      7       3.1338      2.00000
      8       3.7764      2.00000
      9       3.7902      2.00000
     10       4.7776      2.00000
     11       9.4941     -0.00000
     12      10.1565     -0.00000
     13      10.2813     -0.00000
     14      11.9198     -0.00000
     15      11.9849     -0.00000
     16      12.4930     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9890      2.00000
      2      -2.9890      2.00000
      3      -0.4495      2.00000
      4      -0.4495      2.00000
      5       1.9037      2.00000
      6       1.9037      2.00000
      7       3.4986      2.00000
      8       3.4986      2.00000
      9       3.9728      2.00000
     10       3.9728      2.00000
     11       9.5686     -0.00000
     12       9.5686     -0.00000
     13      11.5341     -0.00000
     14      11.5341     -0.00000
     15      12.3306     -0.00000
     16      12.3306     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5877      2.00000
      2      -3.4453      2.00000
      3      -1.1306      2.00000
      4      -0.9750      2.00000
      5       3.1008      2.00000
      6       3.2054      2.00000
      7       5.6424      2.00000
      8       5.8214      2.00000
      9       6.1314      2.00000
     10       6.1872      2.00000
     11       7.6222     -0.00058
     12       7.8190     -0.00000
     13       8.5776     -0.00000
     14       8.6173     -0.00000
     15      11.9374     -0.00000
     16      12.0583     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5081      2.00000
      2      -3.3710      2.00000
      3      -1.0425      2.00000
      4      -0.8920      2.00000
      5       3.1573      2.00000
      6       3.2565      2.00000
      7       4.1841      2.00000
      8       4.3094      2.00000
      9       6.3201      2.00000
     10       6.4610      2.00017
     11       7.7961     -0.00000
     12       7.8948     -0.00000
     13      10.0670     -0.00000
     14      10.1509     -0.00000
     15      11.4653     -0.00000
     16      11.5629     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2923      2.00000
      2      -3.1746      2.00000
      3      -0.8004      2.00000
      4      -0.6687      2.00000
      5       2.8109      2.00000
      6       2.9191      2.00000
      7       3.3048      2.00000
      8       3.3864      2.00000
      9       4.9219      2.00000
     10       5.0435      2.00000
     11       9.7552     -0.00000
     12       9.8332     -0.00000
     13      10.3210     -0.00000
     14      10.3997     -0.00000
     15      11.9832     -0.00000
     16      12.0461     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0247      2.00000
      2      -2.9507      2.00000
      3      -0.4909      2.00000
      4      -0.4051      2.00000
      5       1.8673      2.00000
      6       1.9364      2.00000
      7       3.4754      2.00000
      8       3.5235      2.00000
      9       3.9305      2.00000
     10       4.0109      2.00000
     11       9.5437     -0.00000
     12       9.5899     -0.00000
     13      11.5040     -0.00000
     14      11.5435     -0.00000
     15      12.3048     -0.00000
     16      12.3584     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8691      2.00000
      2      -2.8691      2.00000
      3      -0.3048      2.00000
      4      -0.3048      2.00000
      5       1.5429      2.00000
      6       1.5429      2.00000
      7       3.5676      2.00000
      8       3.5676      2.00000
      9       3.5837      2.00000
     10       3.5837      2.00000
     11       9.2817     -0.00000
     12       9.2817     -0.00000
     13      12.3231     -0.00000
     14      12.3231     -0.00000
     15      12.3855     -0.00000
     16      12.3855     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1238      2.00000
      2      -3.2637      2.00000
      3      -0.1705      2.00000
      4       1.9369      2.00000
      5       2.2916      2.00000
      6       3.6897      2.00000
      7       3.7152      2.00000
      8       5.2110      2.00000
      9       5.2294      2.00000
     10       6.4251      2.00006
     11       8.7816     -0.00000
     12       9.4118     -0.00000
     13      10.4795     -0.00000
     14      10.4813     -0.00000
     15      11.3272     -0.00000
     16      12.0602     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0112      2.00000
      2      -3.1501      2.00000
      3      -0.5752      2.00000
      4       1.4684      2.00000
      5       2.3996      2.00000
      6       3.8534      2.00000
      7       3.9752      2.00000
      8       5.3734      2.00000
      9       5.5008      2.00000
     10       6.2747      2.00000
     11       8.8816     -0.00000
     12       9.6874     -0.00000
     13       9.8591     -0.00000
     14       9.9164     -0.00000
     15      11.2995     -0.00000
     16      11.5376     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6756      2.00000
      2      -2.8108      2.00000
      3      -1.4710      2.00000
      4       0.4911      2.00000
      5       2.7189      2.00000
      6       4.2668      2.00000
      7       4.6044      2.00000
      8       5.4068      2.00000
      9       5.8014      2.00000
     10       6.5076      2.00059
     11       8.3691     -0.00000
     12       8.5879     -0.00000
     13       9.2693     -0.00000
     14       9.9703     -0.00000
     15      10.4442     -0.00000
     16      11.1610     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1249      2.00000
      2      -2.4656      2.00000
      3      -2.2524      2.00000
      4      -0.5521      2.00000
      5       3.2334      2.00000
      6       4.6763      2.00000
      7       4.9567      2.00000
      8       5.3841      2.00000
      9       6.5005      2.00049
     10       7.0444      1.17091
     11       7.2854     -0.06562
     12       7.3949     -0.04143
     13       8.6329     -0.00000
     14       9.2830     -0.00000
     15       9.7747     -0.00000
     16      11.2717     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3763      2.00000
      2      -3.3763      2.00000
      3      -1.4893      2.00000
      4      -1.4893      2.00000
      5       3.9097      2.00000
      6       3.9097      2.00000
      7       5.8746      2.00000
      8       5.8746      2.00000
      9       6.3220      2.00000
     10       6.3220      2.00000
     11       7.4475     -0.02088
     12       7.4475     -0.02088
     13       8.2261     -0.00000
     14       8.2261     -0.00000
     15      10.4688     -0.00000
     16      10.4688     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0107      2.00000
      2      -3.1505      2.00000
      3      -0.5725      2.00000
      4       1.4750      2.00000
      5       2.4010      2.00000
      6       3.8297      2.00000
      7       3.9908      2.00000
      8       5.3539      2.00000
      9       5.5067      2.00000
     10       6.2769      2.00000
     11       8.8798     -0.00000
     12       9.7204     -0.00000
     13       9.7717     -0.00000
     14       9.9684     -0.00000
     15      11.3201     -0.00000
     16      11.4861     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8993      2.00000
      2      -3.0377      2.00000
      3      -0.8377      2.00000
      4       1.1862      2.00000
      5       2.5068      2.00000
      6       3.2683      2.00000
      7       4.8198      2.00000
      8       4.8966      2.00000
      9       5.8452      2.00000
     10       6.6775      2.01956
     11       8.2554     -0.00000
     12       9.0166     -0.00000
     13       9.9726     -0.00000
     14      10.2866     -0.00000
     15      10.7065     -0.00000
     16      11.5439     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5679      2.00000
      2      -2.7020      2.00000
      3      -1.5414      2.00000
      4       0.4274      2.00000
      5       2.8185      2.00000
      6       3.1907      2.00000
      7       4.7696      2.00000
      8       5.4258      2.00000
      9       5.9338      2.00000
     10       6.7830      2.06294
     11       7.6893     -0.00009
     12       8.5067     -0.00000
     13       9.3202     -0.00000
     14      10.2284     -0.00000
     15      11.3246     -0.00000
     16      11.4718     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0267      2.00000
      2      -2.4335      2.00000
      3      -2.1517      2.00000
      4      -0.5123      2.00000
      5       3.3176      2.00000
      6       3.6081      2.00000
      7       4.6716      2.00000
      8       5.3029      2.00000
      9       5.4659      2.00000
     10       6.9545      1.79335
     11       7.1822      0.17142
     12       8.7223     -0.00000
     13       9.1035     -0.00000
     14       9.8721     -0.00000
     15      10.8506     -0.00000
     16      11.2571     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2985      2.00000
      2      -3.2985      2.00000
      3      -1.4068      2.00000
      4      -1.4068      2.00000
      5       3.9635      2.00000
      6       3.9635      2.00000
      7       4.3954      2.00000
      8       4.3954      2.00000
      9       6.0938      2.00000
     10       6.0938      2.00000
     11       8.0004     -0.00000
     12       8.0004     -0.00000
     13       9.7611     -0.00000
     14       9.7611     -0.00000
     15      10.5280     -0.00000
     16      10.5280     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6744      2.00000
      2      -2.8114      2.00000
      3      -1.4647      2.00000
      4       0.5022      2.00000
      5       2.7221      2.00000
      6       4.2461      2.00000
      7       4.6033      2.00000
      8       5.4078      2.00000
      9       5.7800      2.00000
     10       6.5043      2.00054
     11       8.3635     -0.00000
     12       8.5711     -0.00000
     13       9.2639     -0.00000
     14       9.9670     -0.00000
     15      10.4308     -0.00000
     16      11.1911     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5672      2.00000
      2      -2.7021      2.00000
      3      -1.5368      2.00000
      4       0.4354      2.00000
      5       2.8202      2.00000
      6       3.1835      2.00000
      7       4.7581      2.00000
      8       5.4257      2.00000
      9       5.9277      2.00000
     10       6.7767      2.06047
     11       7.6845     -0.00011
     12       8.4994     -0.00000
     13       9.3185     -0.00000
     14      10.2105     -0.00000
     15      11.3289     -0.00000
     16      11.4827     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2506      2.00000
      2      -2.3789      2.00000
      3      -1.8262      2.00000
      4       0.1437      2.00000
      5       2.4836      2.00000
      6       3.1067      2.00000
      7       4.0731      2.00000
      8       5.1665      2.00000
      9       5.2503      2.00000
     10       6.9740      1.68688
     11       7.4207     -0.03042
     12       9.1908     -0.00000
     13       9.6159     -0.00000
     14      10.6752     -0.00000
     15      11.2954     -0.00000
     16      11.8236     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7435      2.00000
      2      -2.3916      2.00000
      3      -1.8586      2.00000
      4      -0.4506      2.00000
      5       2.4567      2.00000
      6       3.5525      2.00000
      7       3.9745      2.00000
      8       4.0635      2.00000
      9       4.7268      2.00000
     10       5.6849      2.00000
     11       8.7579     -0.00000
     12      10.0619     -0.00000
     13      10.4515     -0.00000
     14      10.6382     -0.00000
     15      10.9823     -0.00000
     16      11.3373     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0905      2.00000
      2      -3.0905      2.00000
      3      -1.1828      2.00000
      4      -1.1828      2.00000
      5       3.0069      2.00000
      6       3.0069      2.00000
      7       4.0917      2.00000
      8       4.0917      2.00000
      9       4.7154      2.00000
     10       4.7154      2.00000
     11       9.9126     -0.00000
     12       9.9126     -0.00000
     13      10.6752     -0.00000
     14      10.6752     -0.00000
     15      10.9912     -0.00000
     16      10.9912     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1236      2.00000
      2      -2.4573      2.00000
      3      -2.2537      2.00000
      4      -0.5393      2.00000
      5       3.2380      2.00000
      6       4.6819      2.00000
      7       4.9292      2.00000
      8       5.3816      2.00000
      9       6.4780      2.00027
     10       7.0324      1.26882
     11       7.2742     -0.05877
     12       7.3759     -0.05020
     13       8.6247     -0.00000
     14       9.2619     -0.00000
     15       9.7723     -0.00000
     16      11.2869     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0258      2.00000
      2      -2.4262      2.00000
      3      -2.1526      2.00000
      4      -0.5006      2.00000
      5       3.3208      2.00000
      6       3.5973      2.00000
      7       4.6714      2.00000
      8       5.2876      2.00000
      9       5.4616      2.00000
     10       6.9346      1.88251
     11       7.1771      0.19525
     12       8.7038     -0.00000
     13       9.0829     -0.00000
     14       9.8658     -0.00000
     15      10.8413     -0.00000
     16      11.2709     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7433      2.00000
      2      -2.3872      2.00000
      3      -1.8593      2.00000
      4      -0.4431      2.00000
      5       2.4512      2.00000
      6       3.5539      2.00000
      7       3.9724      2.00000
      8       4.0531      2.00000
      9       4.7283      2.00000
     10       5.6822      2.00000
     11       8.7447     -0.00000
     12      10.0596     -0.00000
     13      10.4325     -0.00000
     14      10.6481     -0.00000
     15      10.9616     -0.00000
     16      11.3436     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3165      2.00000
      2      -2.4925      2.00000
      3      -1.4124      2.00000
      4      -0.5395      2.00000
      5       1.8895      2.00000
      6       2.7911      2.00000
      7       3.4935      2.00000
      8       3.8830      2.00000
      9       4.5013      2.00000
     10       4.5902      2.00000
     11      10.0609     -0.00000
     12      10.3642     -0.00000
     13      10.3971     -0.00000
     14      10.8029     -0.00000
     15      11.2475     -0.00000
     16      12.0650     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8421      2.00000
      2      -2.8421      2.00000
      3      -0.9094      2.00000
      4      -0.9094      2.00000
      5       2.0394      2.00000
      6       2.0394      2.00000
      7       3.6543      2.00000
      8       3.6543      2.00000
      9       4.3185      2.00000
     10       4.3185      2.00000
     11      10.1353     -0.00000
     12      10.1353     -0.00000
     13      10.8337     -0.00000
     14      10.8337     -0.00000
     15      11.7170     -0.00000
     16      11.7170     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4424      2.00000
      2      -3.2997      2.00000
      3      -1.5593      2.00000
      4      -1.4084      2.00000
      5       3.8596      2.00000
      6       3.9688      2.00000
      7       5.7789      2.00000
      8       5.9586      2.00000
      9       6.2698      2.00000
     10       6.3249      2.00000
     11       7.3429     -0.06417
     12       7.5354     -0.00434
     13       8.1769     -0.00000
     14       8.2227     -0.00000
     15      10.4138     -0.00000
     16      10.5335     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3626      2.00000
      2      -3.2253      2.00000
      3      -1.4743      2.00000
      4      -1.3286      2.00000
      5       3.9144      2.00000
      6       4.0182      2.00000
      7       4.3246      2.00000
      8       4.4500      2.00000
      9       6.0122      2.00000
     10       6.1488      2.00000
     11       7.9287     -0.00000
     12       8.0268     -0.00000
     13       9.6974     -0.00000
     14       9.7884     -0.00000
     15      10.4787     -0.00000
     16      10.5924     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1464      2.00000
      2      -3.0285      2.00000
      3      -1.2418      2.00000
      4      -1.1153      2.00000
      5       2.9478      2.00000
      6       3.0562      2.00000
      7       4.0525      2.00000
      8       4.1307      2.00000
      9       4.6534      2.00000
     10       4.7634      2.00000
     11       9.8576     -0.00000
     12       9.9283     -0.00000
     13      10.6268     -0.00000
     14      10.7147     -0.00000
     15      10.9562     -0.00000
     16      11.0434     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8782      2.00000
      2      -2.8040      2.00000
      3      -0.9481      2.00000
      4      -0.8667      2.00000
      5       2.0035      2.00000
      6       2.0728      2.00000
      7       3.6156      2.00000
      8       3.6839      2.00000
      9       4.2984      2.00000
     10       4.3407      2.00000
     11      10.1123     -0.00000
     12      10.1611     -0.00000
     13      10.8115     -0.00000
     14      10.8602     -0.00000
     15      11.6902     -0.00000
     16      11.7201     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7221      2.00000
      2      -2.7221      2.00000
      3      -0.7736      2.00000
      4      -0.7736      2.00000
      5       1.6784      2.00000
      6       1.6784      2.00000
      7       3.2854      2.00000
      8       3.2854      2.00000
      9       4.3808      2.00000
     10       4.3808      2.00000
     11       9.8549     -0.00000
     12       9.8549     -0.00000
     13      10.9283     -0.00000
     14      10.9283     -0.00000
     15      12.4692     -0.00000
     16      12.4692     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1250      2.00000
      2      -2.4552      2.00000
      3      -2.2502      2.00000
      4      -0.5447      2.00000
      5       3.2313      2.00000
      6       4.6930      2.00000
      7       4.9276      2.00000
      8       5.3782      2.00000
      9       6.4810      2.00029
     10       7.0350      1.24811
     11       7.2788     -0.06198
     12       7.3786     -0.04893
     13       8.6197     -0.00000
     14       9.2536     -0.00000
     15       9.7865     -0.00000
     16      11.2674     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0272      2.00000
      2      -2.4242      2.00000
      3      -2.1492      2.00000
      4      -0.5056      2.00000
      5       3.3142      2.00000
      6       3.5965      2.00000
      7       4.6807      2.00000
      8       5.2894      2.00000
      9       5.4643      2.00000
     10       6.9322      1.89198
     11       7.1715      0.22363
     12       8.7090     -0.00000
     13       9.0852     -0.00000
     14       9.8784     -0.00000
     15      10.8354     -0.00000
     16      11.2509     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7446      2.00000
      2      -2.3858      2.00000
      3      -1.8562      2.00000
      4      -0.4468      2.00000
      5       2.4508      2.00000
      6       3.5469      2.00000
      7       3.9759      2.00000
      8       4.0558      2.00000
      9       4.7329      2.00000
     10       5.6772      2.00000
     11       8.7420     -0.00000
     12      10.0706     -0.00000
     13      10.4375     -0.00000
     14      10.6463     -0.00000
     15      10.9644     -0.00000
     16      11.3330     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3175      2.00000
      2      -2.4920      2.00000
      3      -1.4098      2.00000
      4      -0.5407      2.00000
      5       1.8899      2.00000
      6       2.7927      2.00000
      7       3.4926      2.00000
      8       3.8775      2.00000
      9       4.4983      2.00000
     10       4.5927      2.00000
     11      10.0629     -0.00000
     12      10.3616     -0.00000
     13      10.4094     -0.00000
     14      10.8072     -0.00000
     15      11.2426     -0.00000
     16      12.0642     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8426      2.00000
      2      -2.8426      2.00000
      3      -0.9082      2.00000
      4      -0.9082      2.00000
      5       2.0407      2.00000
      6       2.0407      2.00000
      7       3.6497      2.00000
      8       3.6497      2.00000
      9       4.3185      2.00000
     10       4.3185      2.00000
     11      10.1424     -0.00000
     12      10.1424     -0.00000
     13      10.8360     -0.00000
     14      10.8360     -0.00000
     15      11.7131     -0.00000
     16      11.7131     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6754      2.00000
      2      -2.8090      2.00000
      3      -1.4625      2.00000
      4       0.4965      2.00000
      5       2.7175      2.00000
      6       4.2451      2.00000
      7       4.6033      2.00000
      8       5.4167      2.00000
      9       5.7819      2.00000
     10       6.5063      2.00057
     11       8.3663     -0.00000
     12       8.5734     -0.00000
     13       9.2732     -0.00000
     14       9.9612     -0.00000
     15      10.4235     -0.00000
     16      11.1869     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5681      2.00000
      2      -2.6998      2.00000
      3      -1.5350      2.00000
      4       0.4305      2.00000
      5       2.8157      2.00000
      6       3.1833      2.00000
      7       4.7604      2.00000
      8       5.4332      2.00000
      9       5.9242      2.00000
     10       6.7798      2.06171
     11       7.6889     -0.00009
     12       8.4923     -0.00000
     13       9.3269     -0.00000
     14      10.2134     -0.00000
     15      11.3262     -0.00000
     16      11.4785     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2515      2.00000
      2      -2.3767      2.00000
      3      -1.8253      2.00000
      4       0.1413      2.00000
      5       2.4844      2.00000
      6       3.1024      2.00000
      7       4.0714      2.00000
      8       5.1710      2.00000
      9       5.2535      2.00000
     10       6.9673      1.72585
     11       7.4174     -0.03172
     12       9.1976     -0.00000
     13       9.6242     -0.00000
     14      10.6788     -0.00000
     15      11.2947     -0.00000
     16      11.8156     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7443      2.00000
      2      -2.3916      2.00000
      3      -1.8566      2.00000
      4      -0.4506      2.00000
      5       2.4585      2.00000
      6       3.5477      2.00000
      7       3.9785      2.00000
      8       4.0581      2.00000
      9       4.7290      2.00000
     10       5.6789      2.00000
     11       8.7541     -0.00000
     12      10.0697     -0.00000
     13      10.4578     -0.00000
     14      10.6503     -0.00000
     15      10.9781     -0.00000
     16      11.3342     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0910      2.00000
      2      -3.0910      2.00000
      3      -1.1814      2.00000
      4      -1.1814      2.00000
      5       3.0090      2.00000
      6       3.0090      2.00000
      7       4.0882      2.00000
      8       4.0882      2.00000
      9       4.7118      2.00000
     10       4.7118      2.00000
     11       9.9098     -0.00000
     12       9.9098     -0.00000
     13      10.6824     -0.00000
     14      10.6824     -0.00000
     15      10.9972     -0.00000
     16      10.9972     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0112      2.00000
      2      -3.1493      2.00000
      3      -0.5709      2.00000
      4       1.4704      2.00000
      5       2.3987      2.00000
      6       3.8292      2.00000
      7       3.9903      2.00000
      8       5.3548      2.00000
      9       5.5135      2.00000
     10       6.2778      2.00000
     11       8.8834     -0.00000
     12       9.7230     -0.00000
     13       9.7732     -0.00000
     14       9.9684     -0.00000
     15      11.3146     -0.00000
     16      11.4798     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.8997      2.00000
      2      -3.0366      2.00000
      3      -0.8366      2.00000
      4       1.1831      2.00000
      5       2.5045      2.00000
      6       3.2691      2.00000
      7       4.8180      2.00000
      8       4.8952      2.00000
      9       5.8512      2.00000
     10       6.6799      2.02029
     11       8.2584     -0.00000
     12       9.0212     -0.00000
     13       9.9652     -0.00000
     14      10.2848     -0.00000
     15      10.7060     -0.00000
     16      11.5456     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5684      2.00000
      2      -2.7008      2.00000
      3      -1.5411      2.00000
      4       0.4265      2.00000
      5       2.8163      2.00000
      6       3.1926      2.00000
      7       4.7637      2.00000
      8       5.4308      2.00000
      9       5.9296      2.00000
     10       6.7866      2.06423
     11       7.6956     -0.00008
     12       8.4985     -0.00000
     13       9.3252     -0.00000
     14      10.2245     -0.00000
     15      11.3333     -0.00000
     16      11.4714     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0271      2.00000
      2      -2.4336      2.00000
      3      -2.1507      2.00000
      4      -0.5120      2.00000
      5       3.3155      2.00000
      6       3.6106      2.00000
      7       4.6700      2.00000
      8       5.2991      2.00000
      9       5.4696      2.00000
     10       6.9505      1.81315
     11       7.1745      0.20811
     12       8.7307     -0.00000
     13       9.1001     -0.00000
     14       9.8753     -0.00000
     15      10.8600     -0.00000
     16      11.2632     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.2989      2.00000
      2      -3.2989      2.00000
      3      -1.4060      2.00000
      4      -1.4060      2.00000
      5       3.9609      2.00000
      6       3.9609      2.00000
      7       4.3998      2.00000
      8       4.3998      2.00000
      9       6.0870      2.00000
     10       6.0870      2.00000
     11       7.9963     -0.00000
     12       7.9963     -0.00000
     13       9.7708     -0.00000
     14       9.7708     -0.00000
     15      10.5310     -0.00000
     16      10.5310     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6984      2.00000
      2      -4.0311      2.00000
      3       0.2787      2.00000
      4       1.0118      2.00000
      5       4.0513      2.00000
      6       4.0749      2.00000
      7       4.0964      2.00000
      8       4.6393      2.00000
      9       4.6595      2.00000
     10       6.3164      2.00000
     11       8.3771     -0.00000
     12       9.8171     -0.00000
     13      10.4794     -0.00000
     14      10.7113     -0.00000
     15      10.8830     -0.00000
     16      10.8856     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5857      2.00000
      2      -3.9181      2.00000
      3      -0.1318      2.00000
      4       0.5851      2.00000
      5       4.1597      2.00000
      6       4.2362      2.00000
      7       4.3659      2.00000
      8       4.8015      2.00000
      9       4.9430      2.00000
     10       6.4238      2.00006
     11       8.1312     -0.00000
     12      10.0828     -0.00000
     13      10.2658     -0.00000
     14      10.2896     -0.00000
     15      10.4732     -0.00000
     16      10.6835     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2498      2.00000
      2      -3.5811      2.00000
      3      -1.0354      2.00000
      4      -0.3401      2.00000
      5       4.4797      2.00000
      6       4.6522      2.00000
      7       4.9984      2.00000
      8       5.2256      2.00000
      9       5.5696      2.00000
     10       6.7363      2.04228
     11       7.5111     -0.00704
     12       8.7655     -0.00000
     13       9.0824     -0.00000
     14       9.3567     -0.00000
     15       9.7233     -0.00000
     16       9.7339     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6982      2.00000
      2      -3.0275      2.00000
      3      -2.0348      2.00000
      4      -1.3526      2.00000
      5       4.9919      2.00000
      6       5.3336      2.00000
      7       5.7677      2.00000
      8       5.9215      2.00000
      9       6.0940      2.00000
     10       6.9545      1.79355
     11       7.1626      0.27148
     12       7.4393     -0.02358
     13       7.9723     -0.00000
     14       8.0295     -0.00000
     15       8.5410     -0.00000
     16       8.8893     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9481      2.00000
      2      -2.9481      2.00000
      3      -2.2733      2.00000
      4      -2.2733      2.00000
      5       5.6393      2.00000
      6       5.6393      2.00000
      7       6.2702      2.00000
      8       6.2702      2.00000
      9       6.6691      2.01716
     10       6.6691      2.01716
     11       6.8594      2.05526
     12       6.8594      2.05526
     13       7.5186     -0.00609
     14       7.5186     -0.00609
     15       8.0961     -0.00000
     16       8.0961     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5850      2.00000
      2      -3.9186      2.00000
      3      -0.1297      2.00000
      4       0.5910      2.00000
      5       4.1618      2.00000
      6       4.2156      2.00000
      7       4.3795      2.00000
      8       4.7801      2.00000
      9       4.9528      2.00000
     10       6.4219      2.00005
     11       8.1299     -0.00000
     12      10.1186     -0.00000
     13      10.1708     -0.00000
     14      10.3431     -0.00000
     15      10.4816     -0.00000
     16      10.7137     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4735      2.00000
      2      -3.8066      2.00000
      3      -0.3968      2.00000
      4       0.3170      2.00000
      5       3.6553      2.00000
      6       4.2293      2.00000
      7       4.2697      2.00000
      8       5.2837      2.00000
      9       5.8332      2.00000
     10       6.5247      2.00091
     11       7.9673     -0.00000
     12       8.6916     -0.00000
     13       9.3117     -0.00000
     14      10.2491     -0.00000
     15      10.6797     -0.00000
     16      11.1107     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1417      2.00000
      2      -3.4735      2.00000
      3      -1.1053      2.00000
      4      -0.4075      2.00000
      5       3.5815      2.00000
      6       4.1695      2.00000
      7       4.5790      2.00000
      8       6.3118      2.00000
      9       6.6979      2.02635
     10       6.7748      2.05969
     11       7.2788     -0.06196
     12       7.6100     -0.00079
     13       7.8471     -0.00000
     14       9.6839     -0.00000
     15      10.6334     -0.00000
     16      11.2315     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.5995      2.00000
      2      -2.9287      2.00000
      3      -2.0017      2.00000
      4      -1.3177      2.00000
      5       4.0029      2.00000
      6       4.5961      2.00000
      7       5.0653      2.00000
      8       5.8525      2.00000
      9       6.4936      2.00041
     10       6.5443      2.00145
     11       7.3134     -0.07081
     12       7.3901     -0.04363
     13       8.0980     -0.00000
     14       8.9389     -0.00000
     15       9.5685     -0.00000
     16      10.1733     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8697      2.00000
      2      -2.8697      2.00000
      3      -2.1941      2.00000
      4      -2.1941      2.00000
      5       4.7870      2.00000
      6       4.7870      2.00000
      7       5.3072      2.00000
      8       5.3072      2.00000
      9       5.8786      2.00000
     10       5.8786      2.00000
     11       7.9310     -0.00000
     12       7.9310     -0.00000
     13       8.5814     -0.00000
     14       8.5814     -0.00000
     15       9.0828     -0.00000
     16       9.0828     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2481      2.00000
      2      -3.5817      2.00000
      3      -1.0299      2.00000
      4      -0.3295      2.00000
      5       4.4840      2.00000
      6       4.6338      2.00000
      7       5.0004      2.00000
      8       5.2006      2.00000
      9       5.5649      2.00000
     10       6.7330      2.04078
     11       7.5108     -0.00708
     12       8.7589     -0.00000
     13       9.0626     -0.00000
     14       9.3542     -0.00000
     15       9.7097     -0.00000
     16       9.7498     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1407      2.00000
      2      -3.4737      2.00000
      3      -1.1014      2.00000
      4      -0.4000      2.00000
      5       3.5756      2.00000
      6       4.1584      2.00000
      7       4.5813      2.00000
      8       6.3029      2.00000
      9       6.6946      2.02515
     10       6.7722      2.05860
     11       7.2737     -0.05841
     12       7.6107     -0.00078
     13       7.8379     -0.00000
     14       9.6949     -0.00000
     15      10.6127     -0.00000
     16      11.2242     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8235      2.00000
      2      -3.1545      2.00000
      3      -1.3903      2.00000
      4      -0.6910      2.00000
      5       2.8755      2.00000
      6       3.4629      2.00000
      7       4.8551      2.00000
      8       5.6381      2.00000
      9       6.3257      2.00000
     10       6.9317      1.89410
     11       7.1828      0.16845
     12       7.7581     -0.00001
     13       8.6108     -0.00000
     14       9.4818     -0.00000
     15      11.7027     -0.00000
     16      12.0596     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3150      2.00000
      2      -2.6421      2.00000
      3      -1.9579      2.00000
      4      -1.2681      2.00000
      5       2.8513      2.00000
      6       3.4473      2.00000
      7       4.3684      2.00000
      8       4.8956      2.00000
      9       5.4675      2.00000
     10       6.5253      2.00092
     11       7.6354     -0.00041
     12       8.6305     -0.00000
     13       9.4396     -0.00000
     14       9.8762     -0.00000
     15      11.3855     -0.00000
     16      11.9705     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6598      2.00000
      2      -2.6598      2.00000
      3      -1.9802      2.00000
      4      -1.9802      2.00000
      5       3.4045      2.00000
      6       3.4045      2.00000
      7       4.0038      2.00000
      8       4.0038      2.00000
      9       5.9559      2.00000
     10       5.9559      2.00000
     11       8.2028     -0.00000
     12       8.2028     -0.00000
     13      10.4161     -0.00000
     14      10.4161     -0.00000
     15      11.0009     -0.00000
     16      11.0009     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6963      2.00000
      2      -3.0288      2.00000
      3      -2.0274      2.00000
      4      -1.3402      2.00000
      5       4.9981      2.00000
      6       5.3193      2.00000
      7       5.7612      2.00000
      8       5.8901      2.00000
      9       6.0908      2.00000
     10       6.9494      1.81829
     11       7.1571      0.30261
     12       7.4260     -0.02836
     13       7.9536     -0.00000
     14       8.0171     -0.00000
     15       8.5283     -0.00000
     16       8.9072     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5982      2.00000
      2      -2.9297      2.00000
      3      -1.9954      2.00000
      4      -1.3063      2.00000
      5       3.9941      2.00000
      6       4.5790      2.00000
      7       5.0694      2.00000
      8       5.8485      2.00000
      9       6.4944      2.00042
     10       6.5353      2.00117
     11       7.2954     -0.06920
     12       7.3860     -0.04552
     13       8.0794     -0.00000
     14       8.9553     -0.00000
     15       9.5433     -0.00000
     16      10.1641     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3146      2.00000
      2      -2.6429      2.00000
      3      -1.9542      2.00000
      4      -1.2609      2.00000
      5       2.8469      2.00000
      6       3.4376      2.00000
      7       4.3666      2.00000
      8       4.8936      2.00000
      9       5.4686      2.00000
     10       6.5246      2.00090
     11       7.6335     -0.00043
     12       8.6328     -0.00000
     13       9.4313     -0.00000
     14       9.8667     -0.00000
     15      11.3625     -0.00000
     16      11.9623     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8858      2.00000
      2      -2.2080      2.00000
      3      -2.0578      2.00000
      4      -1.3638      2.00000
      5       2.2837      2.00000
      6       2.8752      2.00000
      7       3.1895      2.00000
      8       3.7894      2.00000
      9       5.7473      2.00000
     10       6.4141      2.00004
     11       8.0037     -0.00000
     12       8.6833     -0.00000
     13      10.9175     -0.00000
     14      11.5120     -0.00000
     15      11.5446     -0.00000
     16      12.2493     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4089      2.00000
      2      -2.4089      2.00000
      3      -1.7221      2.00000
      4      -1.7221      2.00000
      5       2.4354      2.00000
      6       2.4354      2.00000
      7       3.0333      2.00000
      8       3.0333      2.00000
      9       6.1276      2.00000
     10       6.1276      2.00000
     11       8.4023     -0.00000
     12       8.4023     -0.00000
     13      11.6340     -0.00000
     14      11.6340     -0.00000
     15      12.1162     -0.00000
     16      12.1162     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0147      2.00000
      2      -2.8711      2.00000
      3      -2.3410      2.00000
      4      -2.1950      2.00000
      5       5.5914      2.00000
      6       5.7000      2.00000
      7       6.1701      2.00000
      8       6.3517      2.00001
      9       6.6342      2.00947
     10       6.6781      2.01974
     11       6.7481      2.04771
     12       6.9339      1.88545
     13       7.4666     -0.01551
     14       7.5131     -0.00678
     15       8.0509     -0.00000
     16       8.1582     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9344      2.00000
      2      -2.7961      2.00000
      3      -2.2592      2.00000
      4      -2.1185      2.00000
      5       4.7171      2.00000
      6       4.8424      2.00000
      7       5.2556      2.00000
      8       5.3317      2.00000
      9       5.8545      2.00000
     10       5.9075      2.00000
     11       7.8979     -0.00000
     12       7.9526     -0.00000
     13       8.5456     -0.00000
     14       8.5876     -0.00000
     15       9.0225     -0.00000
     16       9.1162     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7165      2.00000
      2      -2.5976      2.00000
      3      -2.0367      2.00000
      4      -1.9154      2.00000
      5       3.3464      2.00000
      6       3.4552      2.00000
      7       3.9409      2.00000
      8       4.0486      2.00000
      9       5.9143      2.00000
     10       5.9995      2.00000
     11       8.1627     -0.00000
     12       8.2514     -0.00000
     13      10.3565     -0.00000
     14      10.4290     -0.00000
     15      10.9491     -0.00000
     16      11.0265     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4456      2.00000
      2      -2.3705      2.00000
      3      -1.7587      2.00000
      4      -1.6817      2.00000
      5       2.3999      2.00000
      6       2.4697      2.00000
      7       2.9940      2.00000
      8       3.0649      2.00000
      9       6.1010      2.00000
     10       6.1536      2.00000
     11       8.3774     -0.00000
     12       8.4325     -0.00000
     13      11.6101     -0.00000
     14      11.6633     -0.00000
     15      12.0848     -0.00000
     16      12.1205     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2876      2.00000
      2      -2.2876      2.00000
      3      -1.5956      2.00000
      4      -1.5956      2.00000
      5       2.0733      2.00000
      6       2.0733      2.00000
      7       2.6650      2.00000
      8       2.6650      2.00000
      9       6.2075      2.00000
     10       6.2075      2.00000
     11       8.4933     -0.00000
     12       8.4933     -0.00000
     13      11.3480     -0.00000
     14      11.3480     -0.00000
     15      12.8828      0.00000
     16      12.8828      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6990      2.00000
      2      -3.0250      2.00000
      3      -2.0233      2.00000
      4      -1.3458      2.00000
      5       4.9881      2.00000
      6       5.3164      2.00000
      7       5.7627      2.00000
      8       5.8937      2.00000
      9       6.0927      2.00000
     10       6.9620      1.75471
     11       7.1675      0.24471
     12       7.4308     -0.02658
     13       7.9603     -0.00000
     14       8.0110     -0.00000
     15       8.5214     -0.00000
     16       8.8893     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6009      2.00000
      2      -2.9260      2.00000
      3      -1.9916      2.00000
      4      -1.3115      2.00000
      5       3.9920      2.00000
      6       4.5821      2.00000
      7       5.0591      2.00000
      8       5.8551      2.00000
      9       6.5038      2.00053
     10       6.5307      2.00105
     11       7.2885     -0.06697
     12       7.3983     -0.03993
     13       8.0885     -0.00000
     14       8.9379     -0.00000
     15       9.5488     -0.00000
     16      10.1573     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3171      2.00000
      2      -2.6395      2.00000
      3      -1.9514      2.00000
      4      -1.2647      2.00000
      5       2.8459      2.00000
      6       3.4391      2.00000
      7       4.3700      2.00000
      8       4.8889      2.00000
      9       5.4596      2.00000
     10       6.5336      2.00113
     11       7.6443     -0.00033
     12       8.6241     -0.00000
     13       9.4243     -0.00000
     14       9.8724     -0.00000
     15      11.3665     -0.00000
     16      11.9551     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8878      2.00000
      2      -2.2053      2.00000
      3      -2.0569      2.00000
      4      -1.3652      2.00000
      5       2.2845      2.00000
      6       2.8740      2.00000
      7       3.1932      2.00000
      8       3.7843      2.00000
      9       5.7409      2.00000
     10       6.4175      2.00005
     11       8.0120     -0.00000
     12       8.6796     -0.00000
     13      10.9106     -0.00000
     14      11.5207     -0.00000
     15      11.5480     -0.00000
     16      12.2619     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4098      2.00000
      2      -2.4098      2.00000
      3      -1.7209      2.00000
      4      -1.7209      2.00000
      5       2.4380      2.00000
      6       2.4380      2.00000
      7       3.0295      2.00000
      8       3.0295      2.00000
      9       6.1252      2.00000
     10       6.1252      2.00000
     11       8.4059     -0.00000
     12       8.4059     -0.00000
     13      11.6429     -0.00000
     14      11.6429     -0.00000
     15      12.1099     -0.00000
     16      12.1099     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2500      2.00000
      2      -3.5792      2.00000
      3      -1.0258      2.00000
      4      -0.3352      2.00000
      5       4.4772      2.00000
      6       4.6318      2.00000
      7       4.9985      2.00000
      8       5.2030      2.00000
      9       5.5686      2.00000
     10       6.7410      2.04443
     11       7.5235     -0.00552
     12       8.7643     -0.00000
     13       9.0692     -0.00000
     14       9.3472     -0.00000
     15       9.7014     -0.00000
     16       9.7330     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1425      2.00000
      2      -3.4712      2.00000
      3      -1.0978      2.00000
      4      -0.4049      2.00000
      5       3.5751      2.00000
      6       4.1593      2.00000
      7       4.5745      2.00000
      8       6.3011      2.00000
      9       6.6981      2.02641
     10       6.7799      2.06172
     11       7.2799     -0.06268
     12       7.6218     -0.00059
     13       7.8304     -0.00000
     14       9.6802     -0.00000
     15      10.6173     -0.00000
     16      11.2181     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8252      2.00000
      2      -3.1521      2.00000
      3      -1.3885      2.00000
      4      -0.6935      2.00000
      5       2.8770      2.00000
      6       3.4609      2.00000
      7       4.8482      2.00000
      8       5.6455      2.00000
      9       6.3163      2.00000
     10       6.9387      1.86578
     11       7.1912      0.13171
     12       7.7506     -0.00001
     13       8.6211     -0.00000
     14       9.4726     -0.00000
     15      11.7014     -0.00000
     16      12.0646     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3165      2.00000
      2      -2.6401      2.00000
      3      -1.9579      2.00000
      4      -1.2681      2.00000
      5       2.8548      2.00000
      6       3.4426      2.00000
      7       4.3727      2.00000
      8       4.8905      2.00000
      9       5.4611      2.00000
     10       6.5263      2.00094
     11       7.6422     -0.00035
     12       8.6287     -0.00000
     13       9.4341     -0.00000
     14       9.8853     -0.00000
     15      11.3781     -0.00000
     16      11.9820     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6609      2.00000
      2      -2.6609      2.00000
      3      -1.9787      2.00000
      4      -1.9787      2.00000
      5       3.4090      2.00000
      6       3.4090      2.00000
      7       3.9976      2.00000
      8       3.9976      2.00000
      9       5.9529      2.00000
     10       5.9529      2.00000
     11       8.2071     -0.00000
     12       8.2071     -0.00000
     13      10.4077     -0.00000
     14      10.4077     -0.00000
     15      11.0119     -0.00000
     16      11.0119     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5860      2.00000
      2      -3.9173      2.00000
      3      -0.1267      2.00000
      4       0.5867      2.00000
      5       4.1583      2.00000
      6       4.2146      2.00000
      7       4.3780      2.00000
      8       4.7813      2.00000
      9       4.9556      2.00000
     10       6.4260      2.00006
     11       8.1380     -0.00000
     12      10.1237     -0.00000
     13      10.1723     -0.00000
     14      10.3404     -0.00000
     15      10.4731     -0.00000
     16      10.7072     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4744      2.00000
      2      -3.8053      2.00000
      3      -0.3947      2.00000
      4       0.3139      2.00000
      5       3.6569      2.00000
      6       4.2272      2.00000
      7       4.2663      2.00000
      8       5.2800      2.00000
      9       5.8384      2.00000
     10       6.5288      2.00100
     11       7.9737     -0.00000
     12       8.6984     -0.00000
     13       9.3029     -0.00000
     14      10.2408     -0.00000
     15      10.6762     -0.00000
     16      11.1098     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1426      2.00000
      2      -3.4723      2.00000
      3      -1.1046      2.00000
      4      -0.4084      2.00000
      5       3.5855      2.00000
      6       4.1641      2.00000
      7       4.5758      2.00000
      8       6.3074      2.00000
      9       6.7021      2.02788
     10       6.7793      2.06150
     11       7.2851     -0.06545
     12       7.6150     -0.00070
     13       7.8385     -0.00000
     14       9.6807     -0.00000
     15      10.6264     -0.00000
     16      11.2405     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6003      2.00000
      2      -2.9276      2.00000
      3      -2.0020      2.00000
      4      -1.3174      2.00000
      5       4.0081      2.00000
      6       4.5890      2.00000
      7       5.0617      2.00000
      8       5.8607      2.00000
      9       6.4915      2.00039
     10       6.5370      2.00122
     11       7.3051     -0.07076
     12       7.3943     -0.04170
     13       8.1089     -0.00000
     14       8.9384     -0.00000
     15       9.5601     -0.00000
     16      10.1842     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8703      2.00000
      2      -2.8703      2.00000
      3      -2.1933      2.00000
      4      -2.1933      2.00000
      5       4.7920      2.00000
      6       4.7920      2.00000
      7       5.3019      2.00000
      8       5.3019      2.00000
      9       5.8748      2.00000
     10       5.8748      2.00000
     11       7.9317     -0.00000
     12       7.9317     -0.00000
     13       8.5757     -0.00000
     14       8.5757     -0.00000
     15       9.0930     -0.00000
     16       9.0930     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.631 -67.068   0.003   0.000  -0.000   0.005   0.001  -0.000
-67.068 115.922  -0.005  -0.001   0.000  -0.009  -0.001   0.000
  0.003  -0.005   9.161  -0.000   0.000  14.589  -0.000   0.000
  0.000  -0.001  -0.000   9.161  -0.000  -0.000  14.588  -0.000
 -0.000   0.000   0.000  -0.000   9.161   0.000  -0.000  14.589
  0.005  -0.009  14.589  -0.000   0.000  23.241  -0.000   0.000
  0.001  -0.001  -0.000  14.588  -0.000  -0.000  23.241  -0.000
 -0.000   0.000   0.000  -0.000  14.589   0.000  -0.000  23.241
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.007  -0.010  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006   0.005   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.005   2.599  -0.002  -0.000  -0.655   0.001   0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000   0.001  -0.002   2.615   0.000   0.001  -0.660   0.000   0.000   0.007   0.002   0.000  -0.001
  0.000   0.000   0.000   0.000   2.602   0.000   0.000  -0.658   0.010   0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.655   0.001  -0.000   0.196  -0.000   0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000   0.001  -0.660   0.000  -0.000   0.197   0.000   0.000  -0.002  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.658   0.000   0.000   0.196  -0.003   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.010   0.000   0.000  -0.003   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.001   0.007   0.000  -0.000  -0.002  -0.000   0.000   0.005   0.003   0.000  -0.000
 -0.001   0.000  -0.002   0.002   0.000   0.001  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1104: real time    0.1104
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.96280    -7.96280    -7.96280
  Ewald    -219.45666  -219.86599  -218.55457     0.00000     0.06881    -0.00000
  Hartree     6.89031     6.80318     7.15912    -0.00000     0.02319    -0.00000
  E(xc)     -80.05839   -80.06070   -80.09542     0.00000    -0.00429    -0.00000
  Local     -95.65660   -95.20346   -97.40242     0.00000    -0.14622    -0.00000
  n-local   330.21494   330.21509   330.67212    -0.40214     0.04491    -1.86973
  augment   -68.24333   -68.25538   -68.33891     0.00000    -0.01289     0.00000
  Kinetic   134.27535   134.39138   134.59300     0.74479     0.04409    -0.06516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00282     0.06132     0.07013     0.00000     0.01760     0.00000
  in kB       0.03775     0.82040     0.93827     0.00000     0.23549     0.00000
  external pressure =        0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.76
      direct lattice vectors                 reciprocal lattice vectors
     4.398027257  0.000000000  0.000000000     0.227374671  0.000000000  0.000000000
     0.000000000  4.367630951 -0.445949235     0.000000000  0.226621415 -0.022875464
     0.000000000  0.622889417  6.170807362     0.000000000  0.016377378  0.160400195

  length of vectors
     4.398027257  4.390338352  6.202165326     0.227374671  0.227773028  0.161234119


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.335E-13 0.984E+00 0.389E+00   0.320E-14 -.143E+01 -.421E+00   0.217E-18 0.413E+00 0.254E-01   0.655E-15 0.705E-04 -.316E-05
   -.209E-13 -.610E+00 0.537E+00   -.305E-14 0.728E+00 -.619E+00   0.108E-18 -.528E-01 0.629E-01   -.904E-15 -.509E-04 0.136E-04
   -.337E-13 0.610E+00 -.537E+00   -.375E-14 -.728E+00 0.619E+00   -.108E-18 0.528E-01 -.629E-01   0.541E-15 0.509E-04 -.136E-04
   -.201E-13 -.984E+00 -.389E+00   0.413E-14 0.143E+01 0.421E+00   -.217E-18 -.413E+00 -.254E-01   -.108E-14 -.705E-04 0.316E-05
 -----------------------------------------------------------------------------------------------
   -.108E-12 0.153E-05 0.152E-04   0.532E-15 0.000E+00 -.111E-15   0.000E+00 -.555E-16 0.000E+00   -.787E-15 0.221E-11 0.176E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29852      3.71920      4.29861         0.000000     -0.033114     -0.007208
      1.09951      1.50930      4.52579         0.000000      0.065455     -0.019097
      3.29852      3.48123      1.19907         0.000000     -0.065455      0.019097
      1.09951      1.27132      1.42624         0.000000      0.033114      0.007208
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.37944253 eV

  energy  without entropy=      -16.38683087  energy(sigma->0) =      -16.38190531
 
 d Force = 0.4455643E-03[ 0.428E-03, 0.463E-03]  d Energy = 0.4805287E-03-0.350E-04
 d Force = 0.1670677E-02[ 0.160E-02, 0.174E-02]  d Ewald  =-0.1344834E+00 0.136E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000481  1 .order   -0.000484   -0.000516   -0.000452
  (g-gl).g = 0.713E-03      g.g   = 0.877E-03  gl.gl    = 0.169E-02
 g(Force)  = 0.654E-03   g(Stress)= 0.223E-03 ortho     = 0.136E-03
 gamma     =   0.42221
 trial     =   0.55242
 opt step  =   2.20966  (harmonic =   4.40776) maximal distance =0.01599474
 next E    =   -16.381022   (d E  =  -0.00206)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0033
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0167
     LOOP+:  cpu time    4.0938: real time    4.2125


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0030: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.8945: real time    0.8995
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9095: real time    0.9197

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.8818355E-03  (-0.8374474E-02)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1822686 magnetization 

 Broyden mixing:
  rms(total) = 0.57339E-02    rms(broyden)= 0.57330E-02
  rms(prec ) = 0.10349E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94802759
  Ewald energy   TEWEN  =      -657.47233574
  -Hartree energ DENC   =       -20.83687005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.48828796
  PAW double counting   =      1141.02732507     -925.40448721
  entropy T*S    EENTRO =         0.00796429
  eigenvalues    EBANDS =        37.93161128
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38032434 eV

  energy without entropy =      -16.38828863  energy(sigma->0) =      -16.38297911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9690: real time    0.9701
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9829: real time    0.9924

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.2225893E-03  (-0.3111811E-03)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1830986 magnetization 

 Broyden mixing:
  rms(total) = 0.37294E-02    rms(broyden)= 0.37293E-02
  rms(prec ) = 0.63160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0604
  1.0604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94802759
  Ewald energy   TEWEN  =      -657.47233574
  -Hartree energ DENC   =       -20.86548964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49193482
  PAW double counting   =      1140.40762432     -924.78418859
  entropy T*S    EENTRO =         0.00795921
  eigenvalues    EBANDS =        37.96306238
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38054693 eV

  energy without entropy =      -16.38850614  energy(sigma->0) =      -16.38320000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9441: real time    0.9463
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9693

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.3645963E-04  (-0.6170216E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1824346 magnetization 

 Broyden mixing:
  rms(total) = 0.15405E-02    rms(broyden)= 0.15405E-02
  rms(prec ) = 0.26892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5295
  1.0043  2.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94802759
  Ewald energy   TEWEN  =      -657.47233574
  -Hartree energ DENC   =       -20.89046178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49600294
  PAW double counting   =      1138.58118240     -922.95750054
  entropy T*S    EENTRO =         0.00795232
  eigenvalues    EBANDS =        37.99189984
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38051047 eV

  energy without entropy =      -16.38846280  energy(sigma->0) =      -16.38316125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7317: real time    0.7345
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7455: real time    0.7579

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.9280520E-05  (-0.1438596E-05)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1820691 magnetization 

 Broyden mixing:
  rms(total) = 0.41491E-03    rms(broyden)= 0.41491E-03
  rms(prec ) = 0.51968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6540
  2.4888  1.0747  1.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94802759
  Ewald energy   TEWEN  =      -657.47233574
  -Hartree energ DENC   =       -20.90783534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49897112
  PAW double counting   =      1137.64037489     -922.01594989
  entropy T*S    EENTRO =         0.00794769
  eigenvalues    EBANDS =        38.01151236
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38050119 eV

  energy without entropy =      -16.38844888  energy(sigma->0) =      -16.38315042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0105
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6249: real time    0.6268
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6295: real time    0.6399

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1141162E-06  (-0.1854390E-06)
 number of electron      20.0000000 magnetization 
 augmentation part       -3.1820691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94802759
  Ewald energy   TEWEN  =      -657.47233574
  -Hartree energ DENC   =       -20.90930731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49942360
  PAW double counting   =      1137.84021280     -922.21524036
  entropy T*S    EENTRO =         0.00794744
  eigenvalues    EBANDS =        38.01288973
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38050108 eV

  energy without entropy =      -16.38844852  energy(sigma->0) =      -16.38315023


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8716       2 -85.8731       3 -85.8731       4 -85.8716
 
 
 
 E-fermi :   7.0406     XC(G=0):  -9.5993     alpha+bet :-11.9351


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2773      2.00000
      2      -2.8560      2.00000
      3      -0.3551      2.00000
      4       1.5285      2.00000
      5       2.5010      2.00000
      6       3.5367      2.00000
      7       3.5685      2.00000
      8       5.4416      2.00000
      9       5.4581      2.00000
     10       5.4807      2.00000
     11       9.2616     -0.00000
     12      10.2960     -0.00000
     13      10.2999     -0.00000
     14      10.3744     -0.00000
     15      11.8976     -0.00000
     16      11.9013     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1651      2.00000
      2      -2.7420      2.00000
      3      -0.7549      2.00000
      4       1.6356      2.00000
      5       1.9811      2.00000
      6       3.7047      2.00000
      7       3.8189      2.00000
      8       5.2249      2.00000
      9       5.6251      2.00000
     10       5.8936      2.00000
     11       9.5267     -0.00000
     12       9.6645     -0.00000
     13       9.7484     -0.00000
     14      10.4849     -0.00000
     15      11.5610     -0.00000
     16      11.6991     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8309      2.00000
      2      -2.4018      2.00000
      3      -1.6429      2.00000
      4       0.9490      2.00000
      5       1.9519      2.00000
      6       4.1165      2.00000
      7       4.4444      2.00000
      8       4.6509      2.00000
      9       6.0547      2.00000
     10       6.7224      2.04694
     11       8.2007     -0.00000
     12       8.4529     -0.00000
     13      10.2314     -0.00000
     14      10.7914     -0.00000
     15      10.8108     -0.00000
     16      11.0244     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2824      2.00000
      2      -2.6311      2.00000
      3      -1.8409      2.00000
      4      -0.1216      2.00000
      5       2.4609      2.00000
      6       3.8962      2.00000
      7       4.7950      2.00000
      8       5.2231      2.00000
      9       6.7572      2.06224
     10       6.8796      1.98263
     11       7.2335     -0.04198
     12       7.6189     -0.00034
     13       8.8962     -0.00000
     14       9.6563     -0.00000
     15      11.3314     -0.00000
     16      11.9708     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5371      2.00000
      2      -3.5371      2.00000
      3      -1.0718      2.00000
      4      -1.0718      2.00000
      5       3.1296      2.00000
      6       3.1296      2.00000
      7       5.7192      2.00000
      8       5.7192      2.00000
      9       6.1549      2.00000
     10       6.1549      2.00000
     11       7.7109     -0.00002
     12       7.7109     -0.00002
     13       8.5931     -0.00000
     14       8.5931     -0.00000
     15      12.0074     -0.00000
     16      12.0074     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1648      2.00000
      2      -2.7417      2.00000
      3      -0.7511      2.00000
      4       1.6359      2.00000
      5       1.9866      2.00000
      6       3.6760      2.00000
      7       3.8374      2.00000
      8       5.2269      2.00000
      9       5.6024      2.00000
     10       5.9052      2.00000
     11       9.5476     -0.00000
     12       9.6103     -0.00000
     13       9.7806     -0.00000
     14      10.4852     -0.00000
     15      11.5716     -0.00000
     16      11.6970     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0538      2.00000
      2      -2.6286      2.00000
      3      -1.0146      2.00000
      4       1.6818      2.00000
      5       1.7409      2.00000
      6       3.1192      2.00000
      7       4.7368      2.00000
      8       5.0562      2.00000
      9       5.0838      2.00000
     10       6.8318      2.05825
     11       8.1000     -0.00000
     12      10.1365     -0.00000
     13      10.2669     -0.00000
     14      10.5203     -0.00000
     15      10.5924     -0.00000
     16      11.0979     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7238      2.00000
      2      -2.2915      2.00000
      3      -1.7133      2.00000
      4       0.8887      2.00000
      5       2.0491      2.00000
      6       3.0414      2.00000
      7       4.5763      2.00000
      8       5.0674      2.00000
      9       5.7704      2.00000
     10       6.6201      2.01131
     11       7.9552     -0.00000
     12       8.8102     -0.00000
     13      10.0368     -0.00000
     14      10.7884     -0.00000
     15      10.9072     -0.00000
     16      11.3210     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1849      2.00000
      2      -2.5997      2.00000
      3      -1.7380      2.00000
      4      -0.0773      2.00000
      5       2.5428      2.00000
      6       3.4566      2.00000
      7       3.9009      2.00000
      8       5.3079      2.00000
      9       5.5512      2.00000
     10       6.7884      2.07053
     11       7.4849     -0.00734
     12       8.9530     -0.00000
     13       9.0370     -0.00000
     14      10.9570     -0.00000
     15      11.1801     -0.00000
     16      11.4054     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4602      2.00000
      2      -3.4602      2.00000
      3      -0.9861      2.00000
      4      -0.9861      2.00000
      5       3.1836      2.00000
      6       3.1836      2.00000
      7       4.2382      2.00000
      8       4.2382      2.00000
      9       6.3830      2.00003
     10       6.3830      2.00003
     11       7.8359     -0.00000
     12       7.8359     -0.00000
     13      10.0997     -0.00000
     14      10.0997     -0.00000
     15      11.5250     -0.00000
     16      11.5250     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8297      2.00000
      2      -2.4006      2.00000
      3      -1.6350      2.00000
      4       0.9584      2.00000
      5       1.9531      2.00000
      6       4.0909      2.00000
      7       4.4441      2.00000
      8       4.6561      2.00000
      9       6.0320      2.00000
     10       6.7184      2.04510
     11       8.1960     -0.00000
     12       8.4335     -0.00000
     13      10.2273     -0.00000
     14      10.7708     -0.00000
     15      10.8114     -0.00000
     16      11.0529     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7229      2.00000
      2      -2.2906      2.00000
      3      -1.7078      2.00000
      4       0.8954      2.00000
      5       2.0501      2.00000
      6       3.0320      2.00000
      7       4.5799      2.00000
      8       5.0571      2.00000
      9       5.7614      2.00000
     10       6.6136      2.01008
     11       7.9472     -0.00000
     12       8.8037     -0.00000
     13      10.0211     -0.00000
     14      10.7797     -0.00000
     15      10.9078     -0.00000
     16      11.3429     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4078      2.00000
      2      -1.9971      2.00000
      3      -1.9649      2.00000
      4       0.6044      2.00000
      5       2.3330      2.00000
      6       2.3360      2.00000
      7       4.3258      2.00000
      8       4.3528      2.00000
      9       5.0908      2.00000
     10       7.2539     -0.06144
     11       7.2803     -0.07069
     12       9.4706     -0.00000
     13      10.1117     -0.00000
     14      11.1110     -0.00000
     15      11.1854     -0.00000
     16      12.2491     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9032      2.00000
      2      -2.5594      2.00000
      3      -1.4392      2.00000
      4      -0.0046      2.00000
      5       2.3085      2.00000
      6       2.7754      2.00000
      7       3.8169      2.00000
      8       3.8807      2.00000
      9       4.3695      2.00000
     10       5.9807      2.00000
     11       8.5963     -0.00000
     12       9.9781     -0.00000
     13      10.7801     -0.00000
     14      10.8361     -0.00000
     15      11.1261     -0.00000
     16      11.6548     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2539      2.00000
      2      -3.2539      2.00000
      3      -0.7532      2.00000
      4      -0.7532      2.00000
      5       2.8557      2.00000
      6       2.8557      2.00000
      7       3.3228      2.00000
      8       3.3228      2.00000
      9       4.9754      2.00000
     10       4.9754      2.00000
     11       9.7774     -0.00000
     12       9.7774     -0.00000
     13      10.3535     -0.00000
     14      10.3535     -0.00000
     15      11.9979     -0.00000
     16      11.9979     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2803      2.00000
      2      -2.6221      2.00000
      3      -1.8388      2.00000
      4      -0.1115      2.00000
      5       2.4632      2.00000
      6       3.9030      2.00000
      7       4.7723      2.00000
      8       5.2112      2.00000
      9       6.7353      2.05291
     10       6.8680      2.00894
     11       7.2123     -0.00699
     12       7.6057     -0.00048
     13       8.8838     -0.00000
     14       9.6333     -0.00000
     15      11.3317     -0.00000
     16      11.9304     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1831      2.00000
      2      -2.5918      2.00000
      3      -1.7363      2.00000
      4      -0.0684      2.00000
      5       2.5447      2.00000
      6       3.4427      2.00000
      7       3.9067      2.00000
      8       5.3000      2.00000
      9       5.5369      2.00000
     10       6.7674      2.06587
     11       7.4780     -0.00835
     12       8.9315     -0.00000
     13       9.0162     -0.00000
     14      10.9421     -0.00000
     15      11.1583     -0.00000
     16      11.4050     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9024      2.00000
      2      -2.5548      2.00000
      3      -1.4384      2.00000
      4       0.0008      2.00000
      5       2.3017      2.00000
      6       2.7763      2.00000
      7       3.8134      2.00000
      8       3.8838      2.00000
      9       4.3620      2.00000
     10       5.9772      2.00000
     11       8.5818     -0.00000
     12       9.9719     -0.00000
     13      10.7603     -0.00000
     14      10.8219     -0.00000
     15      11.1211     -0.00000
     16      11.6569     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4786      2.00000
      2      -2.6608      2.00000
      3      -0.9824      2.00000
      4      -0.0877      2.00000
      5       1.7431      2.00000
      6       2.6391      2.00000
      7       3.1148      2.00000
      8       3.7545      2.00000
      9       3.7812      2.00000
     10       4.7636      2.00000
     11       9.4825     -0.00000
     12      10.1430     -0.00000
     13      10.2406     -0.00000
     14      11.8737     -0.00000
     15      11.9630     -0.00000
     16      12.4533     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0080      2.00000
      2      -3.0080      2.00000
      3      -0.4660      2.00000
      4      -0.4660      2.00000
      5       1.8913      2.00000
      6       1.8913      2.00000
      7       3.4773      2.00000
      8       3.4773      2.00000
      9       3.9630      2.00000
     10       3.9630      2.00000
     11       9.5564     -0.00000
     12       9.5564     -0.00000
     13      11.4903     -0.00000
     14      11.4903     -0.00000
     15      12.3077     -0.00000
     16      12.3077     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5851      2.00000
      2      -3.4776      2.00000
      3      -1.1243      2.00000
      4      -1.0069      2.00000
      5       3.0951      2.00000
      6       3.1740      2.00000
      7       5.6405      2.00000
      8       5.7757      2.00000
      9       6.1084      2.00000
     10       6.1505      2.00000
     11       7.6238     -0.00030
     12       7.7725     -0.00000
     13       8.5526     -0.00000
     14       8.5826     -0.00000
     15      11.9518     -0.00000
     16      12.0432     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5066      2.00000
      2      -3.4033      2.00000
      3      -1.0373      2.00000
      4      -0.9238      2.00000
      5       3.1505      2.00000
      6       3.2253      2.00000
      7       4.1786      2.00000
      8       4.2731      2.00000
      9       6.3179      2.00000
     10       6.4242      2.00012
     11       7.7750     -0.00000
     12       7.8496     -0.00000
     13      10.0442     -0.00000
     14      10.1077     -0.00000
     15      11.4698     -0.00000
     16      11.5432     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2947      2.00000
      2      -3.2060      2.00000
      3      -0.7988      2.00000
      4      -0.6996      2.00000
      5       2.8080      2.00000
      6       2.8895      2.00000
      7       3.2949      2.00000
      8       3.3563      2.00000
      9       4.9223      2.00000
     10       5.0140      2.00000
     11       9.7255     -0.00000
     12       9.7844     -0.00000
     13      10.3167     -0.00000
     14      10.3761     -0.00000
     15      11.9523     -0.00000
     16      12.0000     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0345      2.00000
      2      -2.9788      2.00000
      3      -0.4968      2.00000
      4      -0.4322      2.00000
      5       1.8632      2.00000
      6       1.9152      2.00000
      7       3.4601      2.00000
      8       3.4963      2.00000
      9       3.9305      2.00000
     10       3.9909      2.00000
     11       9.5370     -0.00000
     12       9.5718     -0.00000
     13      11.4634     -0.00000
     14      11.4934     -0.00000
     15      12.2886     -0.00000
     16      12.3289     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8891      2.00000
      2      -2.8891      2.00000
      3      -0.3222      2.00000
      4      -0.3222      2.00000
      5       1.5316      2.00000
      6       1.5316      2.00000
      7       3.5467      2.00000
      8       3.5467      2.00000
      9       3.5748      2.00000
     10       3.5748      2.00000
     11       9.2702     -0.00000
     12       9.2702     -0.00000
     13      12.2742     -0.00000
     14      12.2742     -0.00000
     15      12.3624     -0.00000
     16      12.3624     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1325      2.00000
      2      -3.2715      2.00000
      3      -0.2045      2.00000
      4       1.9042      2.00000
      5       2.2797      2.00000
      6       3.6717      2.00000
      7       3.6990      2.00000
      8       5.1943      2.00000
      9       5.2173      2.00000
     10       6.3927      2.00005
     11       8.7718     -0.00000
     12       9.3977     -0.00000
     13      10.4379     -0.00000
     14      10.4419     -0.00000
     15      11.3188     -0.00000
     16      12.0270     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0203      2.00000
      2      -3.1582      2.00000
      3      -0.6057      2.00000
      4       1.4396      2.00000
      5       2.3873      2.00000
      6       3.8373      2.00000
      7       3.9555      2.00000
      8       5.3605      2.00000
      9       5.4807      2.00000
     10       6.2444      2.00000
     11       8.8714     -0.00000
     12       9.6661     -0.00000
     13       9.8244     -0.00000
     14       9.8828     -0.00000
     15      11.2730     -0.00000
     16      11.5045     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6860      2.00000
      2      -2.8201      2.00000
      3      -1.4955      2.00000
      4       0.4682      2.00000
      5       2.7055      2.00000
      6       4.2502      2.00000
      7       4.5828      2.00000
      8       5.3811      2.00000
      9       5.7862      2.00000
     10       6.4838      2.00059
     11       8.3391     -0.00000
     12       8.5586     -0.00000
     13       9.2568     -0.00000
     14       9.9403     -0.00000
     15      10.4133     -0.00000
     16      11.1374     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1373      2.00000
      2      -2.4850      2.00000
      3      -2.2637      2.00000
      4      -0.5700      2.00000
      5       3.2180      2.00000
      6       4.6573      2.00000
      7       4.9349      2.00000
      8       5.3619      2.00000
      9       6.4829      2.00058
     10       7.0172      1.19647
     11       7.2629     -0.06631
     12       7.3666     -0.04340
     13       8.6063     -0.00000
     14       9.2542     -0.00000
     15       9.7608     -0.00000
     16      11.2558     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3916      2.00000
      2      -3.3916      2.00000
      3      -1.5034      2.00000
      4      -1.5034      2.00000
      5       3.8916      2.00000
      6       3.8916      2.00000
      7       5.8564      2.00000
      8       5.8564      2.00000
      9       6.2925      2.00000
     10       6.2925      2.00000
     11       7.4291     -0.01918
     12       7.4291     -0.01918
     13       8.1968     -0.00000
     14       8.1968     -0.00000
     15      10.4535     -0.00000
     16      10.4535     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0201      2.00000
      2      -3.1577      2.00000
      3      -0.6016      2.00000
      4       1.4436      2.00000
      5       2.3873      2.00000
      6       3.8110      2.00000
      7       3.9711      2.00000
      8       5.3375      2.00000
      9       5.4944      2.00000
     10       6.2469      2.00000
     11       8.8719     -0.00000
     12       9.6879     -0.00000
     13       9.7642     -0.00000
     14       9.9210     -0.00000
     15      11.2842     -0.00000
     16      11.4664     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9091      2.00000
      2      -3.0454      2.00000
      3      -0.8657      2.00000
      4       1.1572      2.00000
      5       2.4927      2.00000
      6       3.2537      2.00000
      7       4.8062      2.00000
      8       4.8722      2.00000
      9       5.8227      2.00000
     10       6.6539      2.01970
     11       8.2276     -0.00000
     12       9.0091     -0.00000
     13       9.9378     -0.00000
     14      10.2690     -0.00000
     15      10.6624     -0.00000
     16      11.5329     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5789      2.00000
      2      -2.7108      2.00000
      3      -1.5658      2.00000
      4       0.4038      2.00000
      5       2.8033      2.00000
      6       3.1776      2.00000
      7       4.7526      2.00000
      8       5.4037      2.00000
      9       5.9064      2.00000
     10       6.7575      2.06236
     11       7.6692     -0.00008
     12       8.4743     -0.00000
     13       9.3109     -0.00000
     14      10.1904     -0.00000
     15      11.3236     -0.00000
     16      11.4428     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0398      2.00000
      2      -2.4534      2.00000
      3      -2.1626      2.00000
      4      -0.5305      2.00000
      5       3.3006      2.00000
      6       3.5942      2.00000
      7       4.6483      2.00000
      8       5.2850      2.00000
      9       5.4469      2.00000
     10       6.9228      1.83019
     11       7.1570      0.17642
     12       8.6985     -0.00000
     13       9.0697     -0.00000
     14       9.8598     -0.00000
     15      10.8249     -0.00000
     16      11.2545     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3146      2.00000
      2      -3.3146      2.00000
      3      -1.4208      2.00000
      4      -1.4208      2.00000
      5       3.9446      2.00000
      6       3.9446      2.00000
      7       4.3782      2.00000
      8       4.3782      2.00000
      9       6.0718      2.00000
     10       6.0718      2.00000
     11       7.9676     -0.00000
     12       7.9676     -0.00000
     13       9.7376     -0.00000
     14       9.7376     -0.00000
     15      10.5151     -0.00000
     16      10.5151     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6849      2.00000
      2      -2.8186      2.00000
      3      -1.4873      2.00000
      4       0.4761      2.00000
      5       2.7060      2.00000
      6       4.2263      2.00000
      7       4.5797      2.00000
      8       5.3893      2.00000
      9       5.7635      2.00000
     10       6.4802      2.00054
     11       8.3349     -0.00000
     12       8.5409     -0.00000
     13       9.2583     -0.00000
     14       9.9336     -0.00000
     15      10.3927     -0.00000
     16      11.1656     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5781      2.00000
      2      -2.7097      2.00000
      3      -1.5600      2.00000
      4       0.4095      2.00000
      5       2.8038      2.00000
      6       3.1678      2.00000
      7       4.7458      2.00000
      8       5.4052      2.00000
      9       5.8984      2.00000
     10       6.7510      2.05975
     11       7.6607     -0.00011
     12       8.4681     -0.00000
     13       9.3118     -0.00000
     14      10.1761     -0.00000
     15      11.3204     -0.00000
     16      11.4554     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2629      2.00000
      2      -2.3879      2.00000
      3      -1.8494      2.00000
      4       0.1198      2.00000
      5       2.4719      2.00000
      6       3.0893      2.00000
      7       4.0619      2.00000
      8       5.1445      2.00000
      9       5.2300      2.00000
     10       6.9485      1.69581
     11       7.3862     -0.03472
     12       9.1628     -0.00000
     13       9.6090     -0.00000
     14      10.6683     -0.00000
     15      11.2542     -0.00000
     16      11.7887     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7579      2.00000
      2      -2.4125      2.00000
      3      -1.8699      2.00000
      4      -0.4701      2.00000
      5       2.4457      2.00000
      6       3.5340      2.00000
      7       3.9573      2.00000
      8       4.0489      2.00000
      9       4.7056      2.00000
     10       5.6635      2.00000
     11       8.7212     -0.00000
     12      10.0538     -0.00000
     13      10.4319     -0.00000
     14      10.6282     -0.00000
     15      10.9411     -0.00000
     16      11.3054     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1080      2.00000
      2      -3.1080      2.00000
      3      -1.1977      2.00000
      4      -1.1977      2.00000
      5       2.9940      2.00000
      6       2.9940      2.00000
      7       4.0697      2.00000
      8       4.0697      2.00000
      9       4.6987      2.00000
     10       4.6987      2.00000
     11       9.8764     -0.00000
     12       9.8764     -0.00000
     13      10.6760     -0.00000
     14      10.6760     -0.00000
     15      10.9617     -0.00000
     16      10.9617     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1355      2.00000
      2      -2.4756      2.00000
      3      -2.2611      2.00000
      4      -0.5612      2.00000
      5       3.2192      2.00000
      6       4.6678      2.00000
      7       4.9082      2.00000
      8       5.3518      2.00000
      9       6.4614      2.00033
     10       7.0061      1.28793
     11       7.2499     -0.05854
     12       7.3459     -0.05292
     13       8.5941     -0.00000
     14       9.2278     -0.00000
     15       9.7665     -0.00000
     16      11.2598     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0382      2.00000
      2      -2.4451      2.00000
      3      -2.1605      2.00000
      4      -0.5228      2.00000
      5       3.3018      2.00000
      6       3.5795      2.00000
      7       4.6562      2.00000
      8       5.2718      2.00000
      9       5.4390      2.00000
     10       6.9024      1.91347
     11       7.1502      0.20953
     12       8.6767     -0.00000
     13       9.0497     -0.00000
     14       9.8616     -0.00000
     15      10.8018     -0.00000
     16      11.2573     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7571      2.00000
      2      -2.4077      2.00000
      3      -1.8689      2.00000
      4      -0.4655      2.00000
      5       2.4384      2.00000
      6       3.5346      2.00000
      7       3.9537      2.00000
      8       4.0441      2.00000
      9       4.7082      2.00000
     10       5.6602      2.00000
     11       8.7071     -0.00000
     12      10.0544     -0.00000
     13      10.4131     -0.00000
     14      10.6268     -0.00000
     15      10.9226     -0.00000
     16      11.3051     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3328      2.00000
      2      -2.5136      2.00000
      3      -1.4249      2.00000
      4      -0.5603      2.00000
      5       1.8795      2.00000
      6       2.7775      2.00000
      7       3.4847      2.00000
      8       3.8609      2.00000
      9       4.4849      2.00000
     10       4.5688      2.00000
     11      10.0553     -0.00000
     12      10.3229     -0.00000
     13      10.4016     -0.00000
     14      10.7743     -0.00000
     15      11.2146     -0.00000
     16      12.0186     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8614      2.00000
      2      -2.8614      2.00000
      3      -0.9261      2.00000
      4      -0.9261      2.00000
      5       2.0288      2.00000
      6       2.0288      2.00000
      7       3.6410      2.00000
      8       3.6410      2.00000
      9       4.2976      2.00000
     10       4.2976      2.00000
     11      10.1339     -0.00000
     12      10.1339     -0.00000
     13      10.8065     -0.00000
     14      10.8065     -0.00000
     15      11.6709     -0.00000
     16      11.6709     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4397      2.00000
      2      -3.3320      2.00000
      3      -1.5543      2.00000
      4      -1.4405      2.00000
      5       3.8556      2.00000
      6       3.9377      2.00000
      7       5.7772      2.00000
      8       5.9129      2.00000
      9       6.2468      2.00000
     10       6.2884      2.00000
     11       7.3438     -0.05391
     12       7.4891     -0.00678
     13       8.1535     -0.00000
     14       8.1878     -0.00000
     15      10.4139     -0.00000
     16      10.5034     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3611      2.00000
      2      -3.2575      2.00000
      3      -1.4704      2.00000
      4      -1.3606      2.00000
      5       3.9101      2.00000
      6       3.9881      2.00000
      7       4.3184      2.00000
      8       4.4129      2.00000
      9       6.0093      2.00000
     10       6.1123      2.00000
     11       7.9077     -0.00000
     12       7.9819     -0.00000
     13       9.6769     -0.00000
     14       9.7455     -0.00000
     15      10.4779     -0.00000
     16      10.5629     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1487      2.00000
      2      -3.0599      2.00000
      3      -1.2417      2.00000
      4      -1.1464      2.00000
      5       2.9457      2.00000
      6       3.0274      2.00000
      7       4.0433      2.00000
      8       4.1024      2.00000
      9       4.6511      2.00000
     10       4.7343      2.00000
     11       9.8289     -0.00000
     12       9.8829     -0.00000
     13      10.6383     -0.00000
     14      10.7044     -0.00000
     15      10.9270     -0.00000
     16      10.9927     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8879      2.00000
      2      -2.8320      2.00000
      3      -0.9554      2.00000
      4      -0.8943      2.00000
      5       2.0003      2.00000
      6       2.0524      2.00000
      7       3.6141      2.00000
      8       3.6652      2.00000
      9       4.2825      2.00000
     10       4.3143      2.00000
     11      10.1129     -0.00000
     12      10.1494     -0.00000
     13      10.7880     -0.00000
     14      10.8245     -0.00000
     15      11.6488     -0.00000
     16      11.6713     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7421      2.00000
      2      -2.7421      2.00000
      3      -0.7920      2.00000
      4      -0.7920      2.00000
      5       1.6681      2.00000
      6       1.6681      2.00000
      7       3.2772      2.00000
      8       3.2772      2.00000
      9       4.3591      2.00000
     10       4.3591      2.00000
     11       9.8475     -0.00000
     12       9.8475     -0.00000
     13      10.9014     -0.00000
     14      10.9014     -0.00000
     15      12.4204     -0.00000
     16      12.4204     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1350      2.00000
      2      -2.4763      2.00000
      3      -2.2622      2.00000
      4      -0.5595      2.00000
      5       3.2213      2.00000
      6       4.6655      2.00000
      7       4.9087      2.00000
      8       5.3513      2.00000
      9       6.4604      2.00032
     10       7.0052      1.29461
     11       7.2490     -0.05784
     12       7.3454     -0.05317
     13       8.5957     -0.00000
     14       9.2292     -0.00000
     15       9.7633     -0.00000
     16      11.2640     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0377      2.00000
      2      -2.4457      2.00000
      3      -2.1616      2.00000
      4      -0.5212      2.00000
      5       3.3038      2.00000
      6       3.5802      2.00000
      7       4.6523      2.00000
      8       5.2719      2.00000
      9       5.4383      2.00000
     10       6.9028      1.91194
     11       7.1519      0.20117
     12       8.6754     -0.00000
     13       9.0494     -0.00000
     14       9.8574     -0.00000
     15      10.8039     -0.00000
     16      11.2585     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7567      2.00000
      2      -2.4081      2.00000
      3      -1.8699      2.00000
      4      -0.4644      2.00000
      5       2.4387      2.00000
      6       3.5359      2.00000
      7       3.9536      2.00000
      8       4.0427      2.00000
      9       4.7071      2.00000
     10       5.6616      2.00000
     11       8.7077     -0.00000
     12      10.0519     -0.00000
     13      10.4127     -0.00000
     14      10.6254     -0.00000
     15      10.9214     -0.00000
     16      11.3095     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3324      2.00000
      2      -2.5138      2.00000
      3      -1.4257      2.00000
      4      -0.5599      2.00000
      5       1.8793      2.00000
      6       2.7766      2.00000
      7       3.4850      2.00000
      8       3.8636      2.00000
      9       4.4850      2.00000
     10       4.5683      2.00000
     11      10.0546     -0.00000
     12      10.3231     -0.00000
     13      10.4018     -0.00000
     14      10.7689     -0.00000
     15      11.2168     -0.00000
     16      12.0188     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8612      2.00000
      2      -2.8612      2.00000
      3      -0.9265      2.00000
      4      -0.9265      2.00000
      5       2.0282      2.00000
      6       2.0282      2.00000
      7       3.6429      2.00000
      8       3.6429      2.00000
      9       4.2973      2.00000
     10       4.2973      2.00000
     11      10.1329     -0.00000
     12      10.1329     -0.00000
     13      10.8041     -0.00000
     14      10.8041     -0.00000
     15      11.6724     -0.00000
     16      11.6724     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6846      2.00000
      2      -2.8193      2.00000
      3      -1.4880      2.00000
      4       0.4779      2.00000
      5       2.7074      2.00000
      6       4.2267      2.00000
      7       4.5810      2.00000
      8       5.3841      2.00000
      9       5.7629      2.00000
     10       6.4807      2.00055
     11       8.3339     -0.00000
     12       8.5407     -0.00000
     13       9.2546     -0.00000
     14       9.9355     -0.00000
     15      10.3953     -0.00000
     16      11.1672     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5778      2.00000
      2      -2.7105      2.00000
      3      -1.5605      2.00000
      4       0.4110      2.00000
      5       2.8052      2.00000
      6       3.1680      2.00000
      7       4.7446      2.00000
      8       5.4042      2.00000
      9       5.8981      2.00000
     10       6.7501      2.05940
     11       7.6598     -0.00011
     12       8.4700     -0.00000
     13       9.3096     -0.00000
     14      10.1750     -0.00000
     15      11.3194     -0.00000
     16      11.4569     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2626      2.00000
      2      -2.3886      2.00000
      3      -1.8497      2.00000
      4       0.1206      2.00000
      5       2.4716      2.00000
      6       3.0906      2.00000
      7       4.0624      2.00000
      8       5.1431      2.00000
      9       5.2292      2.00000
     10       6.9505      1.68376
     11       7.3869     -0.03442
     12       9.1610     -0.00000
     13       9.6068     -0.00000
     14      10.6671     -0.00000
     15      11.2544     -0.00000
     16      11.7909     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7576      2.00000
      2      -2.4125      2.00000
      3      -1.8705      2.00000
      4      -0.4700      2.00000
      5       2.4450      2.00000
      6       3.5346      2.00000
      7       3.9571      2.00000
      8       4.0511      2.00000
      9       4.7046      2.00000
     10       5.6652      2.00000
     11       8.7222     -0.00000
     12      10.0520     -0.00000
     13      10.4290     -0.00000
     14      10.6275     -0.00000
     15      10.9425     -0.00000
     16      11.3041     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1078      2.00000
      2      -3.1078      2.00000
      3      -1.1981      2.00000
      4      -1.1981      2.00000
      5       2.9929      2.00000
      6       2.9929      2.00000
      7       4.0717      2.00000
      8       4.0717      2.00000
      9       4.6993      2.00000
     10       4.6993      2.00000
     11       9.8771     -0.00000
     12       9.8771     -0.00000
     13      10.6776     -0.00000
     14      10.6776     -0.00000
     15      10.9565     -0.00000
     16      10.9565     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0199      2.00000
      2      -3.1581      2.00000
      3      -0.6021      2.00000
      4       1.4450      2.00000
      5       2.3881      2.00000
      6       3.8112      2.00000
      7       3.9718      2.00000
      8       5.3372      2.00000
      9       5.4908      2.00000
     10       6.2476      2.00000
     11       8.8710     -0.00000
     12       9.6870     -0.00000
     13       9.7636     -0.00000
     14       9.9210     -0.00000
     15      11.2859     -0.00000
     16      11.4665     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9089      2.00000
      2      -3.0457      2.00000
      3      -0.8660      2.00000
      4       1.1582      2.00000
      5       2.4934      2.00000
      6       3.2534      2.00000
      7       4.8067      2.00000
      8       4.8733      2.00000
      9       5.8194      2.00000
     10       6.6540      2.01973
     11       8.2269     -0.00000
     12       9.0073     -0.00000
     13       9.9404     -0.00000
     14      10.2697     -0.00000
     15      10.6625     -0.00000
     16      11.5320     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5788      2.00000
      2      -2.7112      2.00000
      3      -1.5659      2.00000
      4       0.4041      2.00000
      5       2.8039      2.00000
      6       3.1768      2.00000
      7       4.7550      2.00000
      8       5.4024      2.00000
      9       5.9068      2.00000
     10       6.7565      2.06198
     11       7.6675     -0.00009
     12       8.4766     -0.00000
     13       9.3095     -0.00000
     14      10.1918     -0.00000
     15      11.3221     -0.00000
     16      11.4430     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0396      2.00000
      2      -2.4533      2.00000
      3      -2.1629      2.00000
      4      -0.5306      2.00000
      5       3.3011      2.00000
      6       3.5930      2.00000
      7       4.6499      2.00000
      8       5.2856      2.00000
      9       5.4460      2.00000
     10       6.9239      1.82519
     11       7.1594      0.16571
     12       8.6960     -0.00000
     13       9.0705     -0.00000
     14       9.8595     -0.00000
     15      10.8220     -0.00000
     16      11.2568     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3145      2.00000
      2      -3.3145      2.00000
      3      -1.4211      2.00000
      4      -1.4211      2.00000
      5       3.9446      2.00000
      6       3.9446      2.00000
      7       4.3778      2.00000
      8       4.3778      2.00000
      9       6.0738      2.00000
     10       6.0738      2.00000
     11       7.9688     -0.00000
     12       7.9688     -0.00000
     13       9.7348     -0.00000
     14       9.7348     -0.00000
     15      10.5148     -0.00000
     16      10.5148     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7070      2.00000
      2      -4.0396      2.00000
      3       0.2449      2.00000
      4       0.9780      2.00000
      5       4.0404      2.00000
      6       4.0571      2.00000
      7       4.0821      2.00000
      8       4.6219      2.00000
      9       4.6460      2.00000
     10       6.3059      2.00000
     11       8.3452     -0.00000
     12       9.8044     -0.00000
     13      10.4681     -0.00000
     14      10.6825     -0.00000
     15      10.8426     -0.00000
     16      10.8461     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5947      2.00000
      2      -3.9270      2.00000
      3      -0.1620      2.00000
      4       0.5550      2.00000
      5       4.1484      2.00000
      6       4.2215      2.00000
      7       4.3465      2.00000
      8       4.7872      2.00000
      9       4.9234      2.00000
     10       6.4129      2.00008
     11       8.1010     -0.00000
     12      10.0637     -0.00000
     13      10.2314     -0.00000
     14      10.2570     -0.00000
     15      10.4437     -0.00000
     16      10.6602     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2599      2.00000
      2      -3.5912      2.00000
      3      -1.0596      2.00000
      4      -0.3641      2.00000
      5       4.4673      2.00000
      6       4.6366      2.00000
      7       4.9782      2.00000
      8       5.2084      2.00000
      9       5.5476      2.00000
     10       6.7244      2.04789
     11       7.4847     -0.00737
     12       8.7359     -0.00000
     13       9.0517     -0.00000
     14       9.3264     -0.00000
     15       9.6920     -0.00000
     16       9.7098     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7104      2.00000
      2      -3.0395      2.00000
      3      -2.0539      2.00000
      4      -1.3716      2.00000
      5       4.9778      2.00000
      6       5.3173      2.00000
      7       5.7496      2.00000
      8       5.8997      2.00000
      9       6.0711      2.00000
     10       6.9314      1.78861
     11       7.1483      0.21904
     12       7.4123     -0.02459
     13       7.9455     -0.00000
     14       8.0007     -0.00000
     15       8.5121     -0.00000
     16       8.8685     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9632      2.00000
      2      -2.9632      2.00000
      3      -2.2883      2.00000
      4      -2.2883      2.00000
      5       5.6243      2.00000
      6       5.6243      2.00000
      7       6.2508      2.00000
      8       6.2508      2.00000
      9       6.6449      2.01711
     10       6.6449      2.01711
     11       6.8360      2.05470
     12       6.8360      2.05470
     13       7.4895     -0.00672
     14       7.4895     -0.00672
     15       8.0774     -0.00000
     16       8.0774     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5945      2.00000
      2      -3.9264      2.00000
      3      -0.1576      2.00000
      4       0.5585      2.00000
      5       4.1483      2.00000
      6       4.1969      2.00000
      7       4.3605      2.00000
      8       4.7632      2.00000
      9       4.9378      2.00000
     10       6.4139      2.00009
     11       8.1047     -0.00000
     12      10.0882     -0.00000
     13      10.1643     -0.00000
     14      10.2964     -0.00000
     15      10.4473     -0.00000
     16      10.6762     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4833      2.00000
      2      -3.8149      2.00000
      3      -0.4238      2.00000
      4       0.2867      2.00000
      5       3.6422      2.00000
      6       4.2152      2.00000
      7       4.2550      2.00000
      8       5.2588      2.00000
      9       5.8151      2.00000
     10       6.5162      2.00132
     11       7.9418     -0.00000
     12       8.6661     -0.00000
     13       9.2758     -0.00000
     14      10.2171     -0.00000
     15      10.6620     -0.00000
     16      11.0673     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1527      2.00000
      2      -3.4831      2.00000
      3      -1.1292      2.00000
      4      -0.4322      2.00000
      5       3.5706      2.00000
      6       4.1527      2.00000
      7       4.5641      2.00000
      8       6.2850      2.00000
      9       6.6785      2.02806
     10       6.7628      2.06432
     11       7.2582     -0.06398
     12       7.5872     -0.00077
     13       7.8114     -0.00000
     14       9.6576     -0.00000
     15      10.5936     -0.00000
     16      11.2028     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6126      2.00000
      2      -2.9404      2.00000
      3      -2.0215      2.00000
      4      -1.3369      2.00000
      5       3.9912      2.00000
      6       4.5762      2.00000
      7       5.0492      2.00000
      8       5.8357      2.00000
      9       6.4747      2.00047
     10       6.5161      2.00132
     11       7.2800     -0.07066
     12       7.3770     -0.03870
     13       8.0756     -0.00000
     14       8.9171     -0.00000
     15       9.5307     -0.00000
     16      10.1483     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8857      2.00000
      2      -2.8857      2.00000
      3      -2.2090      2.00000
      4      -2.2090      2.00000
      5       4.7737      2.00000
      6       4.7737      2.00000
      7       5.2854      2.00000
      8       5.2854      2.00000
      9       5.8573      2.00000
     10       5.8573      2.00000
     11       7.9119     -0.00000
     12       7.9119     -0.00000
     13       8.5495     -0.00000
     14       8.5495     -0.00000
     15       9.0594     -0.00000
     16       9.0594     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2590      2.00000
      2      -3.5896      2.00000
      3      -1.0510      2.00000
      4      -0.3568      2.00000
      5       4.4675      2.00000
      6       4.6137      2.00000
      7       4.9763      2.00000
      8       5.1837      2.00000
      9       5.5460      2.00000
     10       6.7267      2.04893
     11       7.4919     -0.00642
     12       8.7322     -0.00000
     13       9.0340     -0.00000
     14       9.3196     -0.00000
     15       9.6709     -0.00000
     16       9.7144     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1520      2.00000
      2      -3.4820      2.00000
      3      -1.1231      2.00000
      4      -0.4270      2.00000
      5       3.5604      2.00000
      6       4.1447      2.00000
      7       4.5645      2.00000
      8       6.2758      2.00000
      9       6.6739      2.02633
     10       6.7628      2.06430
     11       7.2531     -0.06088
     12       7.5896     -0.00073
     13       7.8039     -0.00000
     14       9.6608     -0.00000
     15      10.5796     -0.00000
     16      11.1847     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8360      2.00000
      2      -3.1642      2.00000
      3      -1.4127      2.00000
      4      -0.7161      2.00000
      5       2.8652      2.00000
      6       3.4508      2.00000
      7       4.8379      2.00000
      8       5.6199      2.00000
      9       6.2994      2.00000
     10       6.9122      1.87613
     11       7.1735      0.10662
     12       7.7228     -0.00002
     13       8.5840     -0.00000
     14       9.4512     -0.00000
     15      11.6619     -0.00000
     16      12.0473     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3297      2.00000
      2      -2.6543      2.00000
      3      -1.9786      2.00000
      4      -1.2886      2.00000
      5       2.8422      2.00000
      6       3.4330      2.00000
      7       4.3548      2.00000
      8       4.8745      2.00000
      9       5.4460      2.00000
     10       6.5039      2.00098
     11       7.6240     -0.00029
     12       8.6061     -0.00000
     13       9.4038     -0.00000
     14       9.8478     -0.00000
     15      11.3423     -0.00000
     16      11.9403     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6774      2.00000
      2      -2.6774      2.00000
      3      -1.9959      2.00000
      4      -1.9959      2.00000
      5       3.3936      2.00000
      6       3.3936      2.00000
      7       3.9857      2.00000
      8       3.9857      2.00000
      9       5.9347      2.00000
     10       5.9347      2.00000
     11       8.1874     -0.00000
     12       8.1874     -0.00000
     13      10.3748     -0.00000
     14      10.3748     -0.00000
     15      10.9728     -0.00000
     16      10.9728     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7088      2.00000
      2      -3.0368      2.00000
      3      -2.0441      2.00000
      4      -1.3632      2.00000
      5       4.9786      2.00000
      6       5.2978      2.00000
      7       5.7366      2.00000
      8       5.8732      2.00000
      9       6.0712      2.00000
     10       6.9300      1.79566
     11       7.1489      0.21598
     12       7.4013     -0.02862
     13       7.9296     -0.00000
     14       7.9854     -0.00000
     15       8.4902     -0.00000
     16       8.8739     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6112      2.00000
      2      -2.9383      2.00000
      3      -2.0128      2.00000
      4      -1.3296      2.00000
      5       3.9761      2.00000
      6       4.5650      2.00000
      7       5.0500      2.00000
      8       5.8278      2.00000
      9       6.4818      2.00056
     10       6.5073      2.00106
     11       7.2620     -0.06590
     12       7.3792     -0.03774
     13       8.0541     -0.00000
     14       8.9213     -0.00000
     15       9.5117     -0.00000
     16      10.1241     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3290      2.00000
      2      -2.6532      2.00000
      3      -1.9735      2.00000
      4      -1.2844      2.00000
      5       2.8345      2.00000
      6       3.4273      2.00000
      7       4.3512      2.00000
      8       4.8719      2.00000
      9       5.4457      2.00000
     10       6.5083      2.00109
     11       7.6255     -0.00028
     12       8.6039     -0.00000
     13       9.3927     -0.00000
     14       9.8339     -0.00000
     15      11.3242     -0.00000
     16      11.9200     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9025      2.00000
      2      -2.2214      2.00000
      3      -2.0784      2.00000
      4      -1.3857      2.00000
      5       2.2749      2.00000
      6       2.8655      2.00000
      7       3.1777      2.00000
      8       3.7716      2.00000
      9       5.7251      2.00000
     10       6.3943      2.00005
     11       7.9923     -0.00000
     12       8.6604     -0.00000
     13      10.8724     -0.00000
     14      11.4770     -0.00000
     15      11.5315     -0.00000
     16      12.2398     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4281      2.00000
      2      -2.4281      2.00000
      3      -1.7398      2.00000
      4      -1.7398      2.00000
      5       2.4264      2.00000
      6       2.4264      2.00000
      7       3.0203      2.00000
      8       3.0203      2.00000
      9       6.1057      2.00000
     10       6.1057      2.00000
     11       8.3857     -0.00000
     12       8.3857     -0.00000
     13      11.6243     -0.00000
     14      11.6243     -0.00000
     15      12.0688     -0.00000
     16      12.0688     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0116      2.00000
      2      -2.9033      2.00000
      3      -2.3374      2.00000
      4      -2.2274      2.00000
      5       5.5894      2.00000
      6       5.6709      2.00000
      7       6.1688      2.00000
      8       6.3060      2.00000
      9       6.6109      2.00961
     10       6.6439      2.01686
     11       6.7475      2.05832
     12       6.8878      1.96056
     13       7.4453     -0.01482
     14       7.4795     -0.00813
     15       8.0436     -0.00000
     16       8.1239     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9324      2.00000
      2      -2.8282      2.00000
      3      -2.2568      2.00000
      4      -2.1508      2.00000
      5       4.7131      2.00000
      6       4.8076      2.00000
      7       5.2476      2.00000
      8       5.3055      2.00000
      9       5.8405      2.00000
     10       5.8800      2.00000
     11       7.8878     -0.00000
     12       7.9266     -0.00000
     13       8.5204     -0.00000
     14       8.5505     -0.00000
     15       8.9998     -0.00000
     16       9.0706     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7184      2.00000
      2      -2.6288      2.00000
      3      -2.0381      2.00000
      4      -1.9468      2.00000
      5       3.3448      2.00000
      6       3.4268      2.00000
      7       3.9394      2.00000
      8       4.0206      2.00000
      9       5.9060      2.00000
     10       5.9698      2.00000
     11       8.1562     -0.00000
     12       8.2226     -0.00000
     13      10.3265     -0.00000
     14      10.3811     -0.00000
     15      10.9198     -0.00000
     16      10.9781     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4549      2.00000
      2      -2.3985      2.00000
      3      -1.7676      2.00000
      4      -1.7097      2.00000
      5       2.3975      2.00000
      6       2.4500      2.00000
      7       2.9921      2.00000
      8       3.0454      2.00000
      9       6.0874      2.00000
     10       6.1268      2.00000
     11       8.3657     -0.00000
     12       8.4068     -0.00000
     13      11.6005     -0.00000
     14      11.6405     -0.00000
     15      12.0442     -0.00000
     16      12.0711     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3073      2.00000
      2      -2.3073      2.00000
      3      -1.6152      2.00000
      4      -1.6152      2.00000
      5       2.0640      2.00000
      6       2.0640      2.00000
      7       2.6561      2.00000
      8       2.6561      2.00000
      9       6.1867      2.00000
     10       6.1867      2.00000
     11       8.4741     -0.00000
     12       8.4741     -0.00000
     13      11.3329     -0.00000
     14      11.3329     -0.00000
     15      12.8349      0.00000
     16      12.8349      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7079      2.00000
      2      -3.0380      2.00000
      3      -2.0454      2.00000
      4      -1.3614      2.00000
      5       4.9816      2.00000
      6       5.2987      2.00000
      7       5.7407      2.00000
      8       5.8720      2.00000
      9       6.0638      2.00000
     10       6.9286      1.80257
     11       7.1471      0.22535
     12       7.3997     -0.02922
     13       7.9254     -0.00000
     14       7.9873     -0.00000
     15       8.4933     -0.00000
     16       8.8790     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6103      2.00000
      2      -2.9394      2.00000
      3      -2.0140      2.00000
      4      -1.3279      2.00000
      5       3.9771      2.00000
      6       4.5636      2.00000
      7       5.0525      2.00000
      8       5.8275      2.00000
      9       6.4776      2.00051
     10       6.5097      2.00113
     11       7.2614     -0.06561
     12       7.3760     -0.03912
     13       8.0538     -0.00000
     14       8.9256     -0.00000
     15       9.5097     -0.00000
     16      10.1264     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3282      2.00000
      2      -2.6543      2.00000
      3      -1.9744      2.00000
      4      -1.2832      2.00000
      5       2.8349      2.00000
      6       3.4266      2.00000
      7       4.3490      2.00000
      8       4.8756      2.00000
      9       5.4474      2.00000
     10       6.5056      2.00102
     11       7.6223     -0.00031
     12       8.6054     -0.00000
     13       9.3973     -0.00000
     14       9.8305     -0.00000
     15      11.3228     -0.00000
     16      11.9196     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9019      2.00000
      2      -2.2223      2.00000
      3      -2.0787      2.00000
      4      -1.3853      2.00000
      5       2.2746      2.00000
      6       2.8659      2.00000
      7       3.1762      2.00000
      8       3.7737      2.00000
      9       5.7270      2.00000
     10       6.3933      2.00005
     11       7.9899     -0.00000
     12       8.6614     -0.00000
     13      10.8748     -0.00000
     14      11.4743     -0.00000
     15      11.5304     -0.00000
     16      12.2347     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4279      2.00000
      2      -2.4279      2.00000
      3      -1.7402      2.00000
      4      -1.7402      2.00000
      5       2.4254      2.00000
      6       2.4254      2.00000
      7       3.0216      2.00000
      8       3.0216      2.00000
      9       6.1064      2.00000
     10       6.1064      2.00000
     11       8.3848     -0.00000
     12       8.3848     -0.00000
     13      11.6211     -0.00000
     14      11.6211     -0.00000
     15      12.0709     -0.00000
     16      12.0709     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2584      2.00000
      2      -3.5904      2.00000
      3      -1.0523      2.00000
      4      -0.3550      2.00000
      5       4.4697      2.00000
      6       4.6143      2.00000
      7       4.9779      2.00000
      8       5.1829      2.00000
      9       5.5432      2.00000
     10       6.7244      2.04789
     11       7.4886     -0.00684
     12       8.7305     -0.00000
     13       9.0316     -0.00000
     14       9.3218     -0.00000
     15       9.6737     -0.00000
     16       9.7191     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1514      2.00000
      2      -3.4828      2.00000
      3      -1.1242      2.00000
      4      -0.4255      2.00000
      5       3.5608      2.00000
      6       4.1442      2.00000
      7       4.5665      2.00000
      8       6.2783      2.00000
      9       6.6693      2.02470
     10       6.7617      2.06392
     11       7.2496     -0.05836
     12       7.5881     -0.00075
     13       7.8065     -0.00000
     14       9.6648     -0.00000
     15      10.5781     -0.00000
     16      11.1864     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8355      2.00000
      2      -3.1649      2.00000
      3      -1.4133      2.00000
      4      -0.7153      2.00000
      5       2.8647      2.00000
      6       3.4515      2.00000
      7       4.8395      2.00000
      8       5.6193      2.00000
      9       6.3008      2.00000
     10       6.9109      1.88155
     11       7.1712      0.11526
     12       7.7231     -0.00002
     13       8.5830     -0.00000
     14       9.4533     -0.00000
     15      11.6624     -0.00000
     16      12.0442     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3292      2.00000
      2      -2.6549      2.00000
      3      -1.9786      2.00000
      4      -1.2886      2.00000
      5       2.8409      2.00000
      6       3.4347      2.00000
      7       4.3524      2.00000
      8       4.8783      2.00000
      9       5.4469      2.00000
     10       6.5036      2.00097
     11       7.6221     -0.00031
     12       8.6060     -0.00000
     13       9.4071     -0.00000
     14       9.8442     -0.00000
     15      11.3446     -0.00000
     16      11.9389     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6771      2.00000
      2      -2.6771      2.00000
      3      -1.9964      2.00000
      4      -1.9964      2.00000
      5       3.3918      2.00000
      6       3.3918      2.00000
      7       3.9881      2.00000
      8       3.9881      2.00000
      9       5.9355      2.00000
     10       5.9355      2.00000
     11       8.1862     -0.00000
     12       8.1862     -0.00000
     13      10.3776     -0.00000
     14      10.3776     -0.00000
     15      10.9694     -0.00000
     16      10.9694     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5942      2.00000
      2      -3.9268      2.00000
      3      -0.1585      2.00000
      4       0.5599      2.00000
      5       4.1494      2.00000
      6       4.1972      2.00000
      7       4.3615      2.00000
      8       4.7628      2.00000
      9       4.9362      2.00000
     10       6.4127      2.00008
     11       8.1025     -0.00000
     12      10.0866     -0.00000
     13      10.1644     -0.00000
     14      10.2961     -0.00000
     15      10.4498     -0.00000
     16      10.6783     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4830      2.00000
      2      -3.8153      2.00000
      3      -0.4245      2.00000
      4       0.2877      2.00000
      5       3.6417      2.00000
      6       4.2159      2.00000
      7       4.2561      2.00000
      8       5.2604      2.00000
      9       5.8126      2.00000
     10       6.5151      2.00128
     11       7.9402     -0.00000
     12       8.6637     -0.00000
     13       9.2787     -0.00000
     14      10.2194     -0.00000
     15      10.6634     -0.00000
     16      11.0674     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1524      2.00000
      2      -3.4835      2.00000
      3      -1.1294      2.00000
      4      -0.4319      2.00000
      5       3.5691      2.00000
      6       4.1546      2.00000
      7       4.5651      2.00000
      8       6.2878      2.00000
      9       6.6745      2.02655
     10       6.7628      2.06432
     11       7.2546     -0.06187
     12       7.5872     -0.00077
     13       7.8142     -0.00000
     14       9.6587     -0.00000
     15      10.5958     -0.00000
     16      11.2000     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6123      2.00000
      2      -2.9408      2.00000
      3      -2.0214      2.00000
      4      -1.3370      2.00000
      5       3.9892      2.00000
      6       4.5789      2.00000
      7       5.0498      2.00000
      8       5.8348      2.00000
      9       6.4731      2.00045
     10       6.5195      2.00143
     11       7.2813     -0.07077
     12       7.3757     -0.03926
     13       8.0736     -0.00000
     14       8.9171     -0.00000
     15       9.5335     -0.00000
     16      10.1448     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8855      2.00000
      2      -2.8855      2.00000
      3      -2.2092      2.00000
      4      -2.2092      2.00000
      5       4.7709      2.00000
      6       4.7709      2.00000
      7       5.2894      2.00000
      8       5.2894      2.00000
      9       5.8574      2.00000
     10       5.8574      2.00000
     11       7.9111     -0.00000
     12       7.9111     -0.00000
     13       8.5525     -0.00000
     14       8.5525     -0.00000
     15       9.0557     -0.00000
     16       9.0557     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.638 -67.080   0.003   0.000  -0.000   0.004   0.000  -0.000
-67.080 115.942  -0.004  -0.000   0.000  -0.007  -0.001   0.000
  0.003  -0.004   9.162  -0.000   0.000  14.591  -0.000   0.000
  0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590  -0.000
 -0.000   0.000   0.000  -0.000   9.162   0.000  -0.000  14.591
  0.004  -0.007  14.591  -0.000   0.000  23.244  -0.000   0.000
  0.000  -0.001  -0.000  14.590  -0.000  -0.000  23.244  -0.000
 -0.000   0.000   0.000  -0.000  14.591   0.000  -0.000  23.244
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.007  -0.008  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.007   0.006   0.004   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.004   2.588  -0.000   0.000  -0.651   0.000   0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000   0.000  -0.000   2.613   0.000   0.000  -0.659   0.000   0.000   0.006   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   2.592  -0.000  -0.000  -0.654   0.008   0.000   0.000  -0.000  -0.000
  0.002  -0.001  -0.651   0.000   0.000   0.194  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.659   0.000  -0.000   0.197   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.654  -0.000   0.000   0.195  -0.002  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.008   0.000   0.000  -0.002   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.001   0.006  -0.000  -0.000  -0.001   0.000  -0.000   0.005   0.003   0.000  -0.000
 -0.001   0.000  -0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0109
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0020: real time    0.0020
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.94803    -7.94803    -7.94803
  Ewald    -219.55979  -219.93524  -217.97833     0.00000     0.24527    -0.00000
  Hartree     6.86812     6.79507     7.24578    -0.00000     0.05191    -0.00000
  E(xc)     -80.03052   -80.03293   -80.07426    -0.00000    -0.00340     0.00000
  Local     -95.51660   -95.10514   -97.98635    -0.00000    -0.32748     0.00000
  n-local   330.09207   330.09119   330.62896    -0.39378     0.04626    -1.87950
  augment   -68.24309   -68.25486   -68.34328     0.00000    -0.00792    -0.00000
  Kinetic   134.20794   134.32711   134.52120     0.75540     0.00572    -0.06930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12991    -0.06283     0.06569     0.00000     0.01037     0.00000
  in kB      -1.73474    -0.83905     0.87725     0.00000     0.13851     0.00000
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.98
      direct lattice vectors                 reciprocal lattice vectors
     4.402934705  0.000000000  0.000000000     0.227121242  0.000000000  0.000000000
     0.000000000  4.371230842 -0.442946205     0.000000000  0.226434723 -0.023031139
     0.000000000  0.627594043  6.170301956     0.000000000  0.016255023  0.160413291

  length of vectors
     4.402934705  4.393615871  6.202136770     0.227121242  0.227602981  0.161234766


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.335E-13 0.747E+00 0.325E+00   -.224E-14 -.109E+01 -.355E+00   -.217E-18 0.314E+00 0.246E-01   -.161E-15 0.739E-04 0.180E-04
   -.162E-13 -.457E+00 0.428E+00   0.228E-14 0.544E+00 -.490E+00   -.217E-18 -.372E-01 0.462E-01   0.287E-15 0.661E-04 0.270E-04
   -.333E-13 0.457E+00 -.428E+00   -.648E-14 -.544E+00 0.490E+00   0.217E-18 0.372E-01 -.462E-01   -.195E-15 -.661E-04 -.270E-04
   -.156E-13 -.747E+00 -.325E+00   0.650E-14 0.109E+01 0.355E+00   0.217E-18 -.314E+00 -.246E-01   0.328E-15 -.739E-04 -.180E-04
 -----------------------------------------------------------------------------------------------
   -.985E-13 0.154E-05 0.152E-04   0.635E-16 -.222E-15 0.000E+00   0.000E+00 0.000E+00 -.104E-16   0.258E-15 0.821E-11 0.622E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30220      3.73094      4.29895        -0.000000     -0.024715     -0.005491
      1.10073      1.52569      4.52463         0.000000      0.049350     -0.015876
      3.30220      3.47313      1.20272        -0.000000     -0.049350      0.015876
      1.10073      1.26788      1.42840        -0.000000      0.024715      0.005491
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38050108 eV

  energy  without entropy=      -16.38844852  energy(sigma->0) =      -16.38315023
 
 d Force = 0.1130112E-02[ 0.976E-03, 0.128E-02]  d Energy = 0.1058553E-02 0.716E-04
 d Force = 0.4197293E-02[ 0.359E-02, 0.480E-02]  d Ewald  =-0.4038516E+00 0.408E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0037: real time    0.0037


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.4222: real time    4.4881


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0094
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8981: real time    0.9025
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9125: real time    0.9235

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.3196627E-03  (-0.3340449E-01)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1823986 magnetization 

 Broyden mixing:
  rms(total) = 0.11332E-01    rms(broyden)= 0.11330E-01
  rms(prec ) = 0.20632E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91862664
  Ewald energy   TEWEN  =      -656.66301693
  -Hartree energ DENC   =       -20.88050910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51033984
  PAW double counting   =      1138.09430973     -922.46909180
  entropy T*S    EENTRO =         0.00882404
  eigenvalues    EBANDS =        37.15548546
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38018153 eV

  energy without entropy =      -16.38900557  energy(sigma->0) =      -16.38312288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0119: real time    0.0123
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9611: real time    0.9665
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9845: real time    0.9904

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.8943265E-03  (-0.1247167E-02)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1844167 magnetization 

 Broyden mixing:
  rms(total) = 0.75560E-02    rms(broyden)= 0.75558E-02
  rms(prec ) = 0.12740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9890
  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91862664
  Ewald energy   TEWEN  =      -656.66301693
  -Hartree energ DENC   =       -20.93723947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51745976
  PAW double counting   =      1137.30420898     -921.67771536
  entropy T*S    EENTRO =         0.00880626
  eigenvalues    EBANDS =        37.21718350
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38107586 eV

  energy without entropy =      -16.38988211  energy(sigma->0) =      -16.38401128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9396: real time    0.9430
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9533: real time    0.9657

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.1401649E-03  (-0.2416812E-04)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1831050 magnetization 

 Broyden mixing:
  rms(total) = 0.32406E-02    rms(broyden)= 0.32406E-02
  rms(prec ) = 0.56280E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5387
  0.9996  2.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91862664
  Ewald energy   TEWEN  =      -656.66301693
  -Hartree energ DENC   =       -20.98639629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52540072
  PAW double counting   =      1133.66047477     -918.03358624
  entropy T*S    EENTRO =         0.00878877
  eigenvalues    EBANDS =        37.27404403
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38093569 eV

  energy without entropy =      -16.38972447  energy(sigma->0) =      -16.38386528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9429: real time    0.9459
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9568: real time    0.9685

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) : 0.3603272E-04  (-0.6881737E-05)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1821922 magnetization 

 Broyden mixing:
  rms(total) = 0.10837E-02    rms(broyden)= 0.10837E-02
  rms(prec ) = 0.12370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6554
  2.3382  1.1070  1.5210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91862664
  Ewald energy   TEWEN  =      -656.66301693
  -Hartree energ DENC   =       -21.02332633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53162553
  PAW double counting   =      1131.54010217     -915.91175080
  entropy T*S    EENTRO =         0.00877596
  eigenvalues    EBANDS =        37.31578489
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38089966 eV

  energy without entropy =      -16.38967562  energy(sigma->0) =      -16.38382498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0104
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6351: real time    0.6365
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6398: real time    0.6496

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.7553206E-07  (-0.2663545E-06)
 number of electron      20.0000009 magnetization 
 augmentation part       -3.1821922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91862664
  Ewald energy   TEWEN  =      -656.66301693
  -Hartree energ DENC   =       -21.02521481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.53223106
  PAW double counting   =      1132.33466881     -916.70516594
  entropy T*S    EENTRO =         0.00877594
  eigenvalues    EBANDS =        37.31712733
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38089973 eV

  energy without entropy =      -16.38967567  energy(sigma->0) =      -16.38382505


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9173       2 -85.9175       3 -85.9175       4 -85.9173
 
 
 
 E-fermi :   6.9929     XC(G=0):  -9.5834     alpha+bet :-11.8910


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2953      2.00000
      2      -2.8710      2.00000
      3      -0.4218      2.00000
      4       1.5038      2.00000
      5       2.4375      2.00000
      6       3.5002      2.00000
      7       3.5335      2.00000
      8       5.3762      2.00000
      9       5.4251      2.00000
     10       5.4613      2.00000
     11       9.2297     -0.00000
     12      10.2132     -0.00000
     13      10.2261     -0.00000
     14      10.3554     -0.00000
     15      11.8570     -0.00000
     16      11.9007     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1839      2.00000
      2      -2.7578      2.00000
      3      -0.8150      2.00000
      4       1.6100      2.00000
      5       1.9252      2.00000
      6       3.6711      2.00000
      7       3.7790      2.00000
      8       5.1659      2.00000
      9       5.6004      2.00000
     10       5.8535      2.00000
     11       9.4732     -0.00000
     12       9.5958     -0.00000
     13       9.6923     -0.00000
     14      10.4648     -0.00000
     15      11.5010     -0.00000
     16      11.6532     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8519      2.00000
      2      -2.4199      2.00000
      3      -1.6915      2.00000
      4       0.9045      2.00000
      5       1.9240      2.00000
      6       4.0820      2.00000
      7       4.4004      2.00000
      8       4.5987      2.00000
      9       6.0255      2.00000
     10       6.6763      2.04768
     11       8.1418     -0.00000
     12       8.3912     -0.00000
     13      10.1742     -0.00000
     14      10.7298     -0.00000
     15      10.7882     -0.00000
     16      10.9740     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3075      2.00000
      2      -2.6698      2.00000
      3      -1.8627      2.00000
      4      -0.1564      2.00000
      5       2.4290      2.00000
      6       3.8518      2.00000
      7       4.7574      2.00000
      8       5.1769      2.00000
      9       6.7230      2.06688
     10       6.8276      1.99306
     11       7.1772     -0.02986
     12       7.5714     -0.00034
     13       8.8447     -0.00000
     14       9.5987     -0.00000
     15      11.3064     -0.00000
     16      11.9255     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5680      2.00000
      2      -3.5680      2.00000
      3      -1.0992      2.00000
      4      -1.0992      2.00000
      5       3.0922      2.00000
      6       3.0922      2.00000
      7       5.6809      2.00000
      8       5.6809      2.00000
      9       6.0986      2.00000
     10       6.0986      2.00000
     11       7.6730     -0.00002
     12       7.6730     -0.00002
     13       8.5366     -0.00000
     14       8.5366     -0.00000
     15      11.9822     -0.00000
     16      11.9822     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1833      2.00000
      2      -2.7573      2.00000
      3      -0.8103      2.00000
      4       1.6105      2.00000
      5       1.9317      2.00000
      6       3.6389      2.00000
      7       3.7981      2.00000
      8       5.1686      2.00000
      9       5.5688      2.00000
     10       5.8707      2.00000
     11       9.4802     -0.00000
     12       9.5728     -0.00000
     13       9.7064     -0.00000
     14      10.4652     -0.00000
     15      11.5074     -0.00000
     16      11.6660     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0732      2.00000
      2      -2.6450      2.00000
      3      -1.0711      2.00000
      4       1.6293      2.00000
      5       1.7149      2.00000
      6       3.0877      2.00000
      7       4.6907      2.00000
      8       4.9969      2.00000
      9       5.0613      2.00000
     10       6.7869      2.05596
     11       8.0400     -0.00000
     12      10.1005     -0.00000
     13      10.2083     -0.00000
     14      10.4368     -0.00000
     15      10.5720     -0.00000
     16      11.0639     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7455      2.00000
      2      -2.3102      2.00000
      3      -1.7620      2.00000
      4       0.8440      2.00000
      5       2.0206      2.00000
      6       3.0116      2.00000
      7       4.5245      2.00000
      8       5.0427      2.00000
      9       5.7202      2.00000
     10       6.5663      2.01016
     11       7.9056     -0.00000
     12       8.7570     -0.00000
     13       9.9664     -0.00000
     14      10.7559     -0.00000
     15      10.8849     -0.00000
     16      11.2706     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2107      2.00000
      2      -2.6393      2.00000
      3      -1.7606      2.00000
      4      -0.1131      2.00000
      5       2.5103      2.00000
      6       3.4240      2.00000
      7       3.8562      2.00000
      8       5.2649      2.00000
      9       5.5220      2.00000
     10       6.7316      2.06908
     11       7.4441     -0.00643
     12       8.8891     -0.00000
     13       8.9791     -0.00000
     14      10.9235     -0.00000
     15      11.1165     -0.00000
     16      11.3832     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4919      2.00000
      2      -3.4919      2.00000
      3      -1.0144      2.00000
      4      -1.0144      2.00000
      5       3.1456      2.00000
      6       3.1456      2.00000
      7       4.2008      2.00000
      8       4.2008      2.00000
      9       6.3481      2.00005
     10       6.3481      2.00005
     11       7.7765     -0.00000
     12       7.7765     -0.00000
     13      10.0397     -0.00000
     14      10.0397     -0.00000
     15      11.4969     -0.00000
     16      11.4969     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8499      2.00000
      2      -2.4178      2.00000
      3      -1.6821      2.00000
      4       0.9155      2.00000
      5       1.9259      2.00000
      6       4.0521      2.00000
      7       4.3963      2.00000
      8       4.6051      2.00000
      9       5.9965      2.00000
     10       6.6709      2.04519
     11       8.1360     -0.00000
     12       8.3667     -0.00000
     13      10.1693     -0.00000
     14      10.7048     -0.00000
     15      10.7899     -0.00000
     16      11.0089     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7440      2.00000
      2      -2.3086      2.00000
      3      -1.7555      2.00000
      4       0.8518      2.00000
      5       2.0220      2.00000
      6       2.9999      2.00000
      7       4.5289      2.00000
      8       5.0296      2.00000
      9       5.7072      2.00000
     10       6.5592      2.00892
     11       7.8937     -0.00000
     12       8.7504     -0.00000
     13       9.9476     -0.00000
     14      10.7466     -0.00000
     15      10.8861     -0.00000
     16      11.2966     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4315      2.00000
      2      -2.0440      2.00000
      3      -1.9854      2.00000
      4       0.5613      2.00000
      5       2.3026      2.00000
      6       2.3104      2.00000
      7       4.2735      2.00000
      8       4.3360      2.00000
      9       5.0466      2.00000
     10       7.1903     -0.04737
     11       7.2377     -0.07092
     12       9.4062     -0.00000
     13      10.0825     -0.00000
     14      11.0297     -0.00000
     15      11.1660     -0.00000
     16      12.1975     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9313      2.00000
      2      -2.6010      2.00000
      3      -1.4640      2.00000
      4      -0.0425      2.00000
      5       2.2832      2.00000
      6       2.7410      2.00000
      7       3.7804      2.00000
      8       3.8353      2.00000
      9       4.3487      2.00000
     10       5.9462      2.00000
     11       8.5283     -0.00000
     12       9.9494     -0.00000
     13      10.7037     -0.00000
     14      10.7672     -0.00000
     15      11.1023     -0.00000
     16      11.6064     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2882      2.00000
      2      -3.2882      2.00000
      3      -0.7840      2.00000
      4      -0.7840      2.00000
      5       2.8258      2.00000
      6       2.8258      2.00000
      7       3.2832      2.00000
      8       3.2832      2.00000
      9       4.9483      2.00000
     10       4.9483      2.00000
     11       9.7062     -0.00000
     12       9.7062     -0.00000
     13      10.3229     -0.00000
     14      10.3229     -0.00000
     15      11.9265     -0.00000
     16      11.9265     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.3032      2.00000
      2      -2.6602      2.00000
      3      -1.8583      2.00000
      4      -0.1459      2.00000
      5       2.4330      2.00000
      6       3.8594      2.00000
      7       4.7312      2.00000
      8       5.1570      2.00000
      9       6.6975      2.05731
     10       6.8134      2.02191
     11       7.1490      0.03017
     12       7.5506     -0.00058
     13       8.8312     -0.00000
     14       9.5696     -0.00000
     15      11.3097     -0.00000
     16      11.9022     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2070      2.00000
      2      -2.6309      2.00000
      3      -1.7568      2.00000
      4      -0.1039      2.00000
      5       2.5137      2.00000
      6       3.4072      2.00000
      7       3.8626      2.00000
      8       5.2524      2.00000
      9       5.5045      2.00000
     10       6.7064      2.06103
     11       7.4321     -0.00807
     12       8.8612     -0.00000
     13       8.9544     -0.00000
     14      10.9078     -0.00000
     15      11.0887     -0.00000
     16      11.3859     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9292      2.00000
      2      -2.5964      2.00000
      3      -1.4617      2.00000
      4      -0.0373      2.00000
      5       2.2753      2.00000
      6       2.7429      2.00000
      7       3.7747      2.00000
      8       3.8386      2.00000
      9       4.3402      2.00000
     10       5.9406      2.00000
     11       8.5100     -0.00000
     12       9.9424     -0.00000
     13      10.6782     -0.00000
     14      10.7494     -0.00000
     15      11.0965     -0.00000
     16      11.6082     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5103      2.00000
      2      -2.7030      2.00000
      3      -1.0106      2.00000
      4      -0.1264      2.00000
      5       1.7213      2.00000
      6       2.6089      2.00000
      7       3.0775      2.00000
      8       3.7068      2.00000
      9       3.7682      2.00000
     10       4.7361      2.00000
     11       9.4560     -0.00000
     12      10.1124     -0.00000
     13      10.1605     -0.00000
     14      11.7833     -0.00000
     15      11.9231     -0.00000
     16      12.3731     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0458      2.00000
      2      -3.0458      2.00000
      3      -0.5004      2.00000
      4      -0.5004      2.00000
      5       1.8676      2.00000
      6       1.8676      2.00000
      7       3.4355      2.00000
      8       3.4355      2.00000
      9       3.9439      2.00000
     10       3.9439      2.00000
     11       9.5289     -0.00000
     12       9.5289     -0.00000
     13      11.4045     -0.00000
     14      11.4045     -0.00000
     15      12.2650     -0.00000
     16      12.2650     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5797      2.00000
      2      -3.5418      2.00000
      3      -1.1122      2.00000
      4      -1.0709      2.00000
      5       3.0846      2.00000
      6       3.1124      2.00000
      7       5.6368      2.00000
      8       5.6847      2.00000
      9       6.0630      2.00000
     10       6.0779      2.00000
     11       7.6271     -0.00007
     12       7.6796     -0.00001
     13       8.5023     -0.00000
     14       8.5130     -0.00000
     15      11.9694     -0.00000
     16      12.0014     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5036      2.00000
      2      -3.4672      2.00000
      3      -1.0275      2.00000
      4      -0.9875      2.00000
      5       3.1379      2.00000
      6       3.1643      2.00000
      7       4.1677      2.00000
      8       4.2011      2.00000
      9       6.3131      2.00002
     10       6.3506      2.00005
     11       7.7334     -0.00000
     12       7.7598     -0.00000
     13       9.9984     -0.00000
     14      10.0210     -0.00000
     15      11.4667     -0.00000
     16      11.4926     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2995      2.00000
      2      -3.2682      2.00000
      3      -0.7967      2.00000
      4      -0.7618      2.00000
      5       2.8025      2.00000
      6       2.8312      2.00000
      7       3.2759      2.00000
      8       3.2975      2.00000
      9       4.9230      2.00000
     10       4.9553      2.00000
     11       9.6669     -0.00000
     12       9.6879     -0.00000
     13      10.3039     -0.00000
     14      10.3248     -0.00000
     15      11.8901     -0.00000
     16      11.9070     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0541      2.00000
      2      -3.0345      2.00000
      3      -0.5100      2.00000
      4      -0.4874      2.00000
      5       1.8558      2.00000
      6       1.8740      2.00000
      7       3.4303      2.00000
      8       3.4429      2.00000
      9       3.9303      2.00000
     10       3.9516      2.00000
     11       9.5203     -0.00000
     12       9.5326     -0.00000
     13      11.3840     -0.00000
     14      11.3947     -0.00000
     15      12.2590     -0.00000
     16      12.2730     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9290      2.00000
      2      -2.9290      2.00000
      3      -0.3586      2.00000
      4      -0.3586      2.00000
      5       1.5104      2.00000
      6       1.5104      2.00000
      7       3.5011      2.00000
      8       3.5011      2.00000
      9       3.5623      2.00000
     10       3.5623      2.00000
     11       9.2442     -0.00000
     12       9.2442     -0.00000
     13      12.1786     -0.00000
     14      12.1786     -0.00000
     15      12.3191     -0.00000
     16      12.3191     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1504      2.00000
      2      -3.2876      2.00000
      3      -0.2711      2.00000
      4       1.8385      2.00000
      5       2.2562      2.00000
      6       3.6353      2.00000
      7       3.6680      2.00000
      8       5.1605      2.00000
      9       5.1920      2.00000
     10       6.3304      2.00003
     11       8.7515     -0.00000
     12       9.3669     -0.00000
     13      10.3559     -0.00000
     14      10.3684     -0.00000
     15      11.2960     -0.00000
     16      11.9586     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0390      2.00000
      2      -3.1750      2.00000
      3      -0.6657      2.00000
      4       1.3816      2.00000
      5       2.3630      2.00000
      6       3.8060      2.00000
      7       3.9156      2.00000
      8       5.3329      2.00000
      9       5.4416      2.00000
     10       6.1856      2.00000
     11       8.8499     -0.00000
     12       9.6131     -0.00000
     13       9.7563     -0.00000
     14       9.8276     -0.00000
     15      11.2136     -0.00000
     16      11.4380     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7070      2.00000
      2      -2.8392      2.00000
      3      -1.5441      2.00000
      4       0.4221      2.00000
      5       2.6787      2.00000
      6       4.2174      2.00000
      7       4.5390      2.00000
      8       5.3312      2.00000
      9       5.7563      2.00000
     10       6.4356      2.00059
     11       8.2802     -0.00000
     12       8.5001     -0.00000
     13       9.2311     -0.00000
     14       9.8814     -0.00000
     15      10.3518     -0.00000
     16      11.0895     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1623      2.00000
      2      -2.5235      2.00000
      3      -2.2867      2.00000
      4      -0.6062      2.00000
      5       3.1874      2.00000
      6       4.6179      2.00000
      7       4.8942      2.00000
      8       5.3161      2.00000
      9       6.4478      2.00080
     10       6.9653      1.23159
     11       7.2155     -0.06645
     12       7.3108     -0.04713
     13       8.5552     -0.00000
     14       9.1972     -0.00000
     15       9.7325     -0.00000
     16      11.2202     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4224      2.00000
      2      -3.4224      2.00000
      3      -1.5321      2.00000
      4      -1.5321      2.00000
      5       3.8558      2.00000
      6       3.8558      2.00000
      7       5.8179      2.00000
      8       5.8179      2.00000
      9       6.2366      2.00000
     10       6.2366      2.00000
     11       7.3907     -0.01657
     12       7.3907     -0.01657
     13       8.1407     -0.00000
     14       8.1407     -0.00000
     15      10.4213     -0.00000
     16      10.4213     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0392      2.00000
      2      -3.1727      2.00000
      3      -0.6587      2.00000
      4       1.3808      2.00000
      5       2.3601      2.00000
      6       3.7734      2.00000
      7       3.9329      2.00000
      8       5.3043      2.00000
      9       5.4698      2.00000
     10       6.1884      2.00000
     11       8.8550     -0.00000
     12       9.6241     -0.00000
     13       9.7374     -0.00000
     14       9.8399     -0.00000
     15      11.2124     -0.00000
     16      11.4083     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9289      2.00000
      2      -3.0612      2.00000
      3      -0.9206      2.00000
      4       1.0990      2.00000
      5       2.4647      2.00000
      6       3.2248      2.00000
      7       4.7783      2.00000
      8       4.8237      2.00000
      9       5.7797      2.00000
     10       6.6066      2.01981
     11       8.1723     -0.00000
     12       8.9933     -0.00000
     13       9.8685     -0.00000
     14      10.2316     -0.00000
     15      10.5790     -0.00000
     16      11.5058     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.6012      2.00000
      2      -2.7291      2.00000
      3      -1.6140      2.00000
      4       0.3563      2.00000
      5       2.7731      2.00000
      6       3.1517      2.00000
      7       4.7179      2.00000
      8       5.3608      2.00000
      9       5.8516      2.00000
     10       6.7084      2.06185
     11       7.6269     -0.00007
     12       8.4113     -0.00000
     13       9.2919     -0.00000
     14      10.1152     -0.00000
     15      11.3150     -0.00000
     16      11.3855     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0660      2.00000
      2      -2.4930      2.00000
      3      -2.1850      2.00000
      4      -0.5673      2.00000
      5       3.2669      2.00000
      6       3.5664      2.00000
      7       4.6026      2.00000
      8       5.2492      2.00000
      9       5.4086      2.00000
     10       6.8612      1.88927
     11       7.1059      0.19263
     12       8.6521     -0.00000
     13       9.0030     -0.00000
     14       9.8341     -0.00000
     15      10.7738     -0.00000
     16      11.2361     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3466      2.00000
      2      -3.3466      2.00000
      3      -1.4493      2.00000
      4      -1.4493      2.00000
      5       3.9067      2.00000
      6       3.9067      2.00000
      7       4.3445      2.00000
      8       4.3445      2.00000
      9       6.0276      2.00000
     10       6.0276      2.00000
     11       7.9032     -0.00000
     12       7.9032     -0.00000
     13       9.6908     -0.00000
     14       9.6908     -0.00000
     15      10.4867     -0.00000
     16      10.4867     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7064      2.00000
      2      -2.8337      2.00000
      3      -1.5316      2.00000
      4       0.4243      2.00000
      5       2.6740      2.00000
      6       4.1863      2.00000
      7       4.5323      2.00000
      8       5.3550      2.00000
      9       5.7298      2.00000
     10       6.4316      2.00053
     11       8.2788     -0.00000
     12       8.4797     -0.00000
     13       9.2462     -0.00000
     14       9.8677     -0.00000
     15      10.3154     -0.00000
     16      11.1167     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6004      2.00000
      2      -2.7258      2.00000
      3      -1.6052      2.00000
      4       0.3579      2.00000
      5       2.7712      2.00000
      6       3.1363      2.00000
      7       4.7208      2.00000
      8       5.3652      2.00000
      9       5.8404      2.00000
     10       6.7007      2.05867
     11       7.6118     -0.00011
     12       8.4060     -0.00000
     13       9.2976     -0.00000
     14      10.1071     -0.00000
     15      11.2952     -0.00000
     16      11.4034     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2876      2.00000
      2      -2.4066      2.00000
      3      -1.8951      2.00000
      4       0.0718      2.00000
      5       2.4488      2.00000
      6       3.0547      2.00000
      7       4.0388      2.00000
      8       5.1020      2.00000
      9       5.1899      2.00000
     10       6.8971      1.71708
     11       7.3186     -0.04352
     12       9.1068     -0.00000
     13       9.5938     -0.00000
     14      10.6489     -0.00000
     15      11.1725     -0.00000
     16      11.7237     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7869      2.00000
      2      -2.4540      2.00000
      3      -1.8933      2.00000
      4      -0.5095      2.00000
      5       2.4239      2.00000
      6       3.4968      2.00000
      7       3.9239      2.00000
      8       4.0193      2.00000
      9       4.6646      2.00000
     10       5.6208      2.00000
     11       8.6491     -0.00000
     12      10.0349     -0.00000
     13      10.3880     -0.00000
     14      10.6054     -0.00000
     15      10.8598     -0.00000
     16      11.2486     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1428      2.00000
      2      -3.1428      2.00000
      3      -1.2280      2.00000
      4      -1.2280      2.00000
      5       2.9683      2.00000
      6       2.9683      2.00000
      7       4.0266      2.00000
      8       4.0266      2.00000
      9       4.6656      2.00000
     10       4.6656      2.00000
     11       9.8044     -0.00000
     12       9.8044     -0.00000
     13      10.6652     -0.00000
     14      10.6652     -0.00000
     15      10.9147     -0.00000
     16      10.9147     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1601      2.00000
      2      -2.5108      2.00000
      3      -2.2772      2.00000
      4      -0.6038      2.00000
      5       3.1817      2.00000
      6       4.6404      2.00000
      7       4.8652      2.00000
      8       5.2938      2.00000
      9       6.4266      2.00046
     10       6.9550      1.31502
     11       7.2006     -0.05729
     12       7.2864     -0.05818
     13       8.5344     -0.00000
     14       9.1573     -0.00000
     15       9.7553     -0.00000
     16      11.2027     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0638      2.00000
      2      -2.4816      2.00000
      3      -2.1777      2.00000
      4      -0.5661      2.00000
      5       3.2637      2.00000
      6       3.5433      2.00000
      7       4.6274      2.00000
      8       5.2391      2.00000
      9       5.3948      2.00000
     10       6.8387      1.96462
     11       7.0967      0.23925
     12       8.6220     -0.00000
     13       8.9840     -0.00000
     14       9.8514     -0.00000
     15      10.7232     -0.00000
     16      11.2182     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7855      2.00000
      2      -2.4473      2.00000
      3      -1.8893      2.00000
      4      -0.5099      2.00000
      5       2.4123      2.00000
      6       3.4954      2.00000
      7       3.9176      2.00000
      8       4.0252      2.00000
      9       4.6698      2.00000
     10       5.6166      2.00000
     11       8.6327     -0.00000
     12      10.0404     -0.00000
     13      10.3669     -0.00000
     14      10.5842     -0.00000
     15      10.8457     -0.00000
     16      11.2351     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3657      2.00000
      2      -2.5550      2.00000
      3      -1.4511      2.00000
      4      -0.6022      2.00000
      5       1.8596      2.00000
      6       2.7509      2.00000
      7       3.4664      2.00000
      8       3.8174      2.00000
      9       4.4523      2.00000
     10       4.5279      2.00000
     11      10.0379     -0.00000
     12      10.2422     -0.00000
     13      10.3999     -0.00000
     14      10.7279     -0.00000
     15      11.1537     -0.00000
     16      11.9277     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8997      2.00000
      2      -2.8997      2.00000
      3      -0.9603      2.00000
      4      -0.9603      2.00000
      5       2.0080      2.00000
      6       2.0080      2.00000
      7       3.6144      2.00000
      8       3.6144      2.00000
      9       4.2570      2.00000
     10       4.2570      2.00000
     11      10.1232     -0.00000
     12      10.1232     -0.00000
     13      10.7596     -0.00000
     14      10.7596     -0.00000
     15      11.5806     -0.00000
     16      11.5806     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4343      2.00000
      2      -3.3960      2.00000
      3      -1.5457      2.00000
      4      -1.5035      2.00000
      5       3.8431      2.00000
      6       3.8812      2.00000
      7       5.7736      2.00000
      8       5.8220      2.00000
      9       6.2006      2.00000
     10       6.2166      2.00000
     11       7.3447     -0.03213
     12       7.3974     -0.01487
     13       8.1012     -0.00000
     14       8.1222     -0.00000
     15      10.3995     -0.00000
     16      10.4556     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3581      2.00000
      2      -3.3212      2.00000
      3      -1.4641      2.00000
      4      -1.4234      2.00000
      5       3.8965      2.00000
      6       3.9331      2.00000
      7       4.3064      2.00000
      8       4.3402      2.00000
      9       6.0020      2.00000
     10       6.0401      2.00000
     11       7.8660     -0.00000
     12       7.8930     -0.00000
     13       9.6321     -0.00000
     14       9.6616     -0.00000
     15      10.4620     -0.00000
     16      10.5156     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1535      2.00000
      2      -3.1219      2.00000
      3      -1.2430      2.00000
      4      -1.2077      2.00000
      5       2.9409      2.00000
      6       2.9701      2.00000
      7       4.0199      2.00000
      8       4.0524      2.00000
      9       4.6465      2.00000
     10       4.6764      2.00000
     11       9.7718     -0.00000
     12       9.7919     -0.00000
     13      10.6392     -0.00000
     14      10.6840     -0.00000
     15      10.8772     -0.00000
     16      10.9056     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9074      2.00000
      2      -2.8876      2.00000
      3      -0.9717      2.00000
      4      -0.9491      2.00000
      5       1.9938      2.00000
      6       2.0124      2.00000
      7       3.6084      2.00000
      8       3.6298      2.00000
      9       4.2512      2.00000
     10       4.2639      2.00000
     11      10.1038     -0.00000
     12      10.1206     -0.00000
     13      10.7435     -0.00000
     14      10.7653     -0.00000
     15      11.5649     -0.00000
     16      11.5785     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7819      2.00000
      2      -2.7819      2.00000
      3      -0.8299      2.00000
      4      -0.8299      2.00000
      5       1.6482      2.00000
      6       1.6482      2.00000
      7       3.2606      2.00000
      8       3.2606      2.00000
      9       4.3171      2.00000
     10       4.3171      2.00000
     11       9.8269     -0.00000
     12       9.8269     -0.00000
     13      10.8530     -0.00000
     14      10.8530     -0.00000
     15      12.3253     -0.00000
     16      12.3253     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1559      2.00000
      2      -2.5170      2.00000
      3      -2.2875      2.00000
      4      -0.5882      2.00000
      5       3.2011      2.00000
      6       4.6116      2.00000
      7       4.8698      2.00000
      8       5.2989      2.00000
      9       6.4179      2.00037
     10       6.9474      1.37457
     11       7.1889     -0.04580
     12       7.2793     -0.06109
     13       8.5492     -0.00000
     14       9.1781     -0.00000
     15       9.7175     -0.00000
     16      11.2532     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0596      2.00000
      2      -2.4874      2.00000
      3      -2.1877      2.00000
      4      -0.5515      2.00000
      5       3.2827      2.00000
      6       3.5471      2.00000
      7       4.5974      2.00000
      8       5.2360      2.00000
      9       5.3873      2.00000
     10       6.8447      1.94688
     11       7.1131      0.15940
     12       8.6078     -0.00000
     13       8.9784     -0.00000
     14       9.8134     -0.00000
     15      10.7414     -0.00000
     16      11.2641     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7817      2.00000
      2      -2.4516      2.00000
      3      -1.8986      2.00000
      4      -0.4990      2.00000
      5       2.4140      2.00000
      6       3.5132      2.00000
      7       3.9106      2.00000
      8       4.0156      2.00000
      9       4.6575      2.00000
     10       5.6309      2.00000
     11       8.6397     -0.00000
     12      10.0118     -0.00000
     13      10.3524     -0.00000
     14      10.5862     -0.00000
     15      10.8363     -0.00000
     16      11.2702     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3627      2.00000
      2      -2.5565      2.00000
      3      -1.4586      2.00000
      4      -0.5984      2.00000
      5       1.8583      2.00000
      6       2.7446      2.00000
      7       3.4692      2.00000
      8       3.8362      2.00000
      9       4.4591      2.00000
     10       4.5211      2.00000
     11      10.0318     -0.00000
     12      10.2479     -0.00000
     13      10.3766     -0.00000
     14      10.7023     -0.00000
     15      11.1704     -0.00000
     16      11.9298     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8984      2.00000
      2      -2.8984      2.00000
      3      -0.9638      2.00000
      4      -0.9638      2.00000
      5       2.0036      2.00000
      6       2.0036      2.00000
      7       3.6291      2.00000
      8       3.6291      2.00000
      9       4.2561      2.00000
     10       4.2561      2.00000
     11      10.1063     -0.00000
     12      10.1063     -0.00000
     13      10.7475     -0.00000
     14      10.7475     -0.00000
     15      11.5927     -0.00000
     16      11.5927     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.7035      2.00000
      2      -2.8407      2.00000
      3      -1.5378      2.00000
      4       0.4407      2.00000
      5       2.6873      2.00000
      6       4.1894      2.00000
      7       4.5368      2.00000
      8       5.3212      2.00000
      9       5.7240      2.00000
     10       6.4295      2.00050
     11       8.2703     -0.00000
     12       8.4747     -0.00000
     13       9.2165     -0.00000
     14       9.8848     -0.00000
     15      10.3381     -0.00000
     16      11.1297     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5976      2.00000
      2      -2.7326      2.00000
      3      -1.6105      2.00000
      4       0.3720      2.00000
      5       2.7843      2.00000
      6       3.1373      2.00000
      7       4.7122      2.00000
      8       5.3479      2.00000
      9       5.8463      2.00000
     10       6.6920      2.05487
     11       7.6002     -0.00015
     12       8.4262     -0.00000
     13       9.2747     -0.00000
     14      10.0979     -0.00000
     15      11.2966     -0.00000
     16      11.4163     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2850      2.00000
      2      -2.4131      2.00000
      3      -1.8978      2.00000
      4       0.0791      2.00000
      5       2.4463      2.00000
      6       3.0671      2.00000
      7       4.0437      2.00000
      8       5.0890      2.00000
      9       5.1810      2.00000
     10       6.9165      1.59714
     11       7.3271     -0.03968
     12       9.0881     -0.00000
     13       9.5708     -0.00000
     14      10.6379     -0.00000
     15      11.1746     -0.00000
     16      11.7462     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7846      2.00000
      2      -2.4540      2.00000
      3      -1.8990      2.00000
      4      -0.5094      2.00000
      5       2.4182      2.00000
      6       3.5080      2.00000
      7       3.9156      2.00000
      8       4.0368      2.00000
      9       4.6571      2.00000
     10       5.6379      2.00000
     11       8.6594     -0.00000
     12      10.0143     -0.00000
     13      10.3658     -0.00000
     14      10.5801     -0.00000
     15      10.8726     -0.00000
     16      11.2512     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1413      2.00000
      2      -3.1413      2.00000
      3      -1.2319      2.00000
      4      -1.2319      2.00000
      5       2.9607      2.00000
      6       2.9607      2.00000
      7       4.0396      2.00000
      8       4.0396      2.00000
      9       4.6745      2.00000
     10       4.6745      2.00000
     11       9.8126     -0.00000
     12       9.8126     -0.00000
     13      10.6583     -0.00000
     14      10.6583     -0.00000
     15      10.8843     -0.00000
     16      10.8843     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0377      2.00000
      2      -3.1763      2.00000
      3      -0.6632      2.00000
      4       1.3938      2.00000
      5       2.3669      2.00000
      6       3.7749      2.00000
      7       3.9359      2.00000
      8       5.3015      2.00000
      9       5.4446      2.00000
     10       6.1898      2.00000
     11       8.8454     -0.00000
     12       9.6163     -0.00000
     13       9.7271     -0.00000
     14       9.8454     -0.00000
     15      11.2283     -0.00000
     16      11.4254     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9275      2.00000
      2      -3.0647      2.00000
      3      -0.9239      2.00000
      4       1.1079      2.00000
      5       2.4714      2.00000
      6       3.2224      2.00000
      7       4.7832      2.00000
      8       4.8300      2.00000
      9       5.7578      2.00000
     10       6.6022      2.01853
     11       8.1642     -0.00000
     12       8.9786     -0.00000
     13       9.8910     -0.00000
     14      10.2375     -0.00000
     15      10.5802     -0.00000
     16      11.4999     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5998      2.00000
      2      -2.7324      2.00000
      3      -1.6150      2.00000
      4       0.3590      2.00000
      5       2.7794      2.00000
      6       3.1453      2.00000
      7       4.7373      2.00000
      8       5.3468      2.00000
      9       5.8609      2.00000
     10       6.6984      2.05770
     11       7.6093     -0.00012
     12       8.4345     -0.00000
     13       9.2780     -0.00000
     14      10.1274     -0.00000
     15      11.2915     -0.00000
     16      11.3887     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0648      2.00000
      2      -2.4927      2.00000
      3      -2.1880      2.00000
      4      -0.5681      2.00000
      5       3.2726      2.00000
      6       3.5577      2.00000
      7       4.6108      2.00000
      8       5.2587      2.00000
      9       5.3985      2.00000
     10       6.8724      1.84234
     11       7.1281      0.09764
     12       8.6279     -0.00000
     13       9.0125     -0.00000
     14       9.8269     -0.00000
     15      10.7461     -0.00000
     16      11.2347     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3457      2.00000
      2      -3.3457      2.00000
      3      -1.4516      2.00000
      4      -1.4516      2.00000
      5       3.9116      2.00000
      6       3.9116      2.00000
      7       4.3349      2.00000
      8       4.3349      2.00000
      9       6.0469      2.00000
     10       6.0469      2.00000
     11       7.9150     -0.00000
     12       7.9150     -0.00000
     13       9.6634     -0.00000
     14       9.6634     -0.00000
     15      10.4801     -0.00000
     16      10.4801     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7246      2.00000
      2      -4.0569      2.00000
      3       0.1785      2.00000
      4       0.9114      2.00000
      5       4.0184      2.00000
      6       4.0212      2.00000
      7       4.0536      2.00000
      8       4.5867      2.00000
      9       4.6188      2.00000
     10       6.2846      2.00001
     11       8.2827     -0.00000
     12       9.7756     -0.00000
     13      10.4411     -0.00000
     14      10.6237     -0.00000
     15      10.7610     -0.00000
     16      10.7734     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6130      2.00000
      2      -3.9450      2.00000
      3      -0.2216      2.00000
      4       0.4955      2.00000
      5       4.1256      2.00000
      6       4.1920      2.00000
      7       4.3073      2.00000
      8       4.7583      2.00000
      9       4.8845      2.00000
     10       6.3909      2.00018
     11       8.0417     -0.00000
     12      10.0130     -0.00000
     13      10.1637     -0.00000
     14      10.2025     -0.00000
     15      10.3860     -0.00000
     16      10.6040     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2806      2.00000
      2      -3.6115      2.00000
      3      -1.1077      2.00000
      4      -0.4118      2.00000
      5       4.4422      2.00000
      6       4.6050      2.00000
      7       4.9364      2.00000
      8       5.1750      2.00000
      9       5.5041      2.00000
     10       6.7003      2.05852
     11       7.4324     -0.00803
     12       8.6773     -0.00000
     13       8.9908     -0.00000
     14       9.2668     -0.00000
     15       9.6305     -0.00000
     16       9.6611     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7351      2.00000
      2      -3.0638      2.00000
      3      -2.0920      2.00000
      4      -1.4093      2.00000
      5       4.9493      2.00000
      6       5.2832      2.00000
      7       5.7092      2.00000
      8       5.8586      2.00000
      9       6.0278      2.00000
     10       6.8842      1.78620
     11       7.1188      0.13467
     12       7.3604     -0.02609
     13       7.8925     -0.00000
     14       7.9466     -0.00000
     15       8.4553     -0.00000
     16       8.8267     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9936      2.00000
      2      -2.9936      2.00000
      3      -2.3183      2.00000
      4      -2.3183      2.00000
      5       5.5927      2.00000
      6       5.5927      2.00000
      7       6.2108      2.00000
      8       6.2108      2.00000
      9       6.5958      2.01673
     10       6.5958      2.01673
     11       6.7919      2.05129
     12       6.7919      2.05129
     13       7.4340     -0.00779
     14       7.4340     -0.00779
     15       8.0404     -0.00000
     16       8.0404     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6139      2.00000
      2      -3.9426      2.00000
      3      -0.2124      2.00000
      4       0.4944      2.00000
      5       4.1211      2.00000
      6       4.1591      2.00000
      7       4.3226      2.00000
      8       4.7290      2.00000
      9       4.9075      2.00000
     10       6.3973      2.00021
     11       8.0555     -0.00000
     12      10.0281     -0.00000
     13      10.1436     -0.00000
     14      10.2086     -0.00000
     15      10.3803     -0.00000
     16      10.6017     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5035      2.00000
      2      -3.8319      2.00000
      3      -0.4771      2.00000
      4       0.2270      2.00000
      5       3.6158      2.00000
      6       4.1859      2.00000
      7       4.2261      2.00000
      8       5.2088      2.00000
      9       5.7788      2.00000
     10       6.4988      2.00264
     11       7.8918     -0.00000
     12       8.6155     -0.00000
     13       9.2045     -0.00000
     14      10.1524     -0.00000
     15      10.6238     -0.00000
     16      10.9845     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1752      2.00000
      2      -3.5025      2.00000
      3      -1.1765      2.00000
      4      -0.4814      2.00000
      5       3.5484      2.00000
      6       4.1188      2.00000
      7       4.5342      2.00000
      8       6.2296      2.00000
      9       6.6403      2.03178
     10       6.7385      2.07027
     11       7.2187     -0.06771
     12       7.5406     -0.00075
     13       7.7432     -0.00000
     14       9.6044     -0.00000
     15      10.5148     -0.00000
     16      11.1453     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6390      2.00000
      2      -2.9641      2.00000
      3      -2.0608      2.00000
      4      -1.3752      2.00000
      5       3.9676      2.00000
      6       4.5361      2.00000
      7       5.0167      2.00000
      8       5.8019      2.00000
      9       6.4364      2.00060
     10       6.4597      2.00107
     11       7.2154     -0.06640
     12       7.3514     -0.02947
     13       8.0315     -0.00000
     14       8.8733     -0.00000
     15       9.4561     -0.00000
     16      10.0990     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9177      2.00000
      2      -2.9177      2.00000
      3      -2.2388      2.00000
      4      -2.2388      2.00000
      5       4.7464      2.00000
      6       4.7464      2.00000
      7       5.2415      2.00000
      8       5.2415      2.00000
      9       5.8157      2.00000
     10       5.8157      2.00000
     11       7.8739     -0.00000
     12       7.8739     -0.00000
     13       8.4864     -0.00000
     14       8.4864     -0.00000
     15       9.0139     -0.00000
     16       9.0139     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2813      2.00000
      2      -3.6057      2.00000
      3      -1.0922      2.00000
      4      -0.4104      2.00000
      5       4.4343      2.00000
      6       4.5729      2.00000
      7       4.9277      2.00000
      8       5.1493      2.00000
      9       5.5082      2.00000
     10       6.7134      2.06371
     11       7.4552     -0.00516
     12       8.6800     -0.00000
     13       8.9762     -0.00000
     14       9.2513     -0.00000
     15       9.5927     -0.00000
     16       9.6445     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1751      2.00000
      2      -3.4991      2.00000
      3      -1.1657      2.00000
      4      -0.4803      2.00000
      5       3.5296      2.00000
      6       4.1169      2.00000
      7       4.5306      2.00000
      8       6.2198      2.00000
      9       6.6334      2.02905
     10       6.7429      2.07072
     11       7.2133     -0.06544
     12       7.5474     -0.00063
     13       7.7378     -0.00000
     14       9.5932     -0.00000
     15      10.5127     -0.00000
     16      11.1046     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8615      2.00000
      2      -3.1840      2.00000
      3      -1.4568      2.00000
      4      -0.7656      2.00000
      5       2.8444      2.00000
      6       3.4262      2.00000
      7       4.8030      2.00000
      8       5.5838      2.00000
      9       6.2461      2.00000
     10       6.8739      1.83551
     11       7.1551      0.01454
     12       7.6538     -0.00003
     13       8.5303     -0.00000
     14       9.3903     -0.00000
     15      11.5802     -0.00000
     16      12.0225     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3593      2.00000
      2      -2.6789      2.00000
      3      -2.0196      2.00000
      4      -1.3295      2.00000
      5       2.8237      2.00000
      6       3.4040      2.00000
      7       4.3273      2.00000
      8       4.8323      2.00000
      9       5.4038      2.00000
     10       6.4618      2.00112
     11       7.6012     -0.00015
     12       8.5572     -0.00000
     13       9.3325     -0.00000
     14       9.7918     -0.00000
     15      11.2570     -0.00000
     16      11.8791     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7125      2.00000
      2      -2.7125      2.00000
      3      -2.0276      2.00000
      4      -2.0276      2.00000
      5       3.3717      2.00000
      6       3.3717      2.00000
      7       3.9492      2.00000
      8       3.9492      2.00000
      9       5.8929      2.00000
     10       5.8929      2.00000
     11       8.1564     -0.00000
     12       8.1564     -0.00000
     13      10.2930     -0.00000
     14      10.2930     -0.00000
     15      10.9169     -0.00000
     16      10.9169     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7348      2.00000
      2      -3.0540      2.00000
      3      -2.0764      2.00000
      4      -1.4076      2.00000
      5       4.9389      2.00000
      6       5.2534      2.00000
      7       5.6842      2.00000
      8       5.8381      2.00000
      9       6.0352      2.00000
     10       6.8921      1.74493
     11       7.1305      0.08882
     12       7.3535     -0.02865
     13       7.8825     -0.00000
     14       7.9235     -0.00000
     15       8.4149     -0.00000
     16       8.8091     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6381      2.00000
      2      -2.9565      2.00000
      3      -2.0466      2.00000
      4      -1.3747      2.00000
      5       3.9390      2.00000
      6       4.5362      2.00000
      7       5.0103      2.00000
      8       5.7872      2.00000
      9       6.4505      2.00085
     10       6.4579      2.00102
     11       7.1964     -0.05366
     12       7.3653     -0.02434
     13       8.0029     -0.00000
     14       8.8554     -0.00000
     15       9.4490     -0.00000
     16      10.0447     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3586      2.00000
      2      -2.6748      2.00000
      3      -2.0110      2.00000
      4      -1.3303      2.00000
      5       2.8087      2.00000
      6       3.4059      2.00000
      7       4.3204      2.00000
      8       4.8287      2.00000
      9       5.4005      2.00000
     10       6.4768      2.00160
     11       7.6089     -0.00012
     12       8.5466     -0.00000
     13       9.3154     -0.00000
     14       9.7697     -0.00000
     15      11.2481     -0.00000
     16      11.8330     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9363      2.00000
      2      -2.2488      2.00000
      3      -2.1189      2.00000
      4      -1.4291      2.00000
      5       2.2569      2.00000
      6       2.8458      2.00000
      7       3.1543      2.00000
      8       3.7362      2.00000
      9       5.6811      2.00000
     10       6.3557      2.00006
     11       7.9689     -0.00000
     12       8.6144     -0.00000
     13      10.7828     -0.00000
     14      11.4076     -0.00000
     15      11.5060     -0.00000
     16      12.2217     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4667      2.00000
      2      -2.4667      2.00000
      3      -1.7754      2.00000
      4      -1.7754      2.00000
      5       2.4085      2.00000
      6       2.4085      2.00000
      7       2.9943      2.00000
      8       2.9943      2.00000
      9       6.0626      2.00000
     10       6.0626      2.00000
     11       8.3519     -0.00000
     12       8.3519     -0.00000
     13      11.6056     -0.00000
     14      11.6056     -0.00000
     15      11.9752     -0.00000
     16      11.9752     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0062      2.00000
      2      -2.9666      2.00000
      3      -2.3316      2.00000
      4      -2.2904      2.00000
      5       5.5759      2.00000
      6       5.6211      2.00000
      7       6.1657      2.00000
      8       6.2155      2.00000
      9       6.5623      2.00945
     10       6.5791      2.01270
     11       6.7455      2.07087
     12       6.7972      2.04559
     13       7.3940     -0.01571
     14       7.4176     -0.01051
     15       8.0177     -0.00000
     16       8.0719     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9294      2.00000
      2      -2.8913      2.00000
      3      -2.2533      2.00000
      4      -2.2135      2.00000
      5       4.7033      2.00000
      6       4.7385      2.00000
      7       5.2267      2.00000
      8       5.2551      2.00000
      9       5.8046      2.00000
     10       5.8372      2.00000
     11       7.8540     -0.00000
     12       7.8850     -0.00000
     13       8.4598     -0.00000
     14       8.4896     -0.00000
     15       8.9521     -0.00000
     16       8.9839     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7230      2.00000
      2      -2.6903      2.00000
      3      -2.0423      2.00000
      4      -2.0081      2.00000
      5       3.3403      2.00000
      6       3.3706      2.00000
      7       3.9345      2.00000
      8       3.9660      2.00000
      9       5.8827      2.00000
     10       5.9185      2.00000
     11       8.1335     -0.00000
     12       8.1744     -0.00000
     13      10.2635     -0.00000
     14      10.2892     -0.00000
     15      10.8577     -0.00000
     16      10.8861     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4742      2.00000
      2      -2.4536      2.00000
      3      -1.7864      2.00000
      4      -1.7648      2.00000
      5       2.3919      2.00000
      6       2.4112      2.00000
      7       2.9871      2.00000
      8       3.0075      2.00000
      9       6.0564      2.00000
     10       6.0782      2.00000
     11       8.3356     -0.00000
     12       8.3610     -0.00000
     13      11.5776     -0.00000
     14      11.5999     -0.00000
     15      11.9605     -0.00000
     16      11.9771     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3468      2.00000
      2      -2.3468      2.00000
      3      -1.6544      2.00000
      4      -1.6544      2.00000
      5       2.0454      2.00000
      6       2.0454      2.00000
      7       2.6384      2.00000
      8       2.6384      2.00000
      9       6.1455      2.00000
     10       6.1455      2.00000
     11       8.4349     -0.00000
     12       8.4349     -0.00000
     13      11.3037     -0.00000
     14      11.3037     -0.00000
     15      12.7405      0.00000
     16      12.7405      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7267      2.00000
      2      -3.0650      2.00000
      3      -2.0883      2.00000
      4      -1.3913      2.00000
      5       4.9676      2.00000
      6       5.2621      2.00000
      7       5.6953      2.00000
      8       5.8272      2.00000
      9       6.0072      2.00000
     10       6.8633      1.88071
     11       7.1054      0.19534
     12       7.3393     -0.03437
     13       7.8554     -0.00000
     14       7.9416     -0.00000
     15       8.4384     -0.00000
     16       8.8595     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6302      2.00000
      2      -2.9673      2.00000
      3      -2.0577      2.00000
      4      -1.3595      2.00000
      5       3.9462      2.00000
      6       4.5256      2.00000
      7       5.0380      2.00000
      8       5.7735      2.00000
      9       6.4232      2.00042
     10       6.4707      2.00139
     11       7.2076     -0.06233
     12       7.3316     -0.03766
     13       7.9842     -0.00000
     14       8.9023     -0.00000
     15       9.4322     -0.00000
     16      10.0652     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3513      2.00000
      2      -2.6847      2.00000
      3      -2.0192      2.00000
      4      -1.3191      2.00000
      5       2.8121      2.00000
      6       3.4008      2.00000
      7       4.3067      2.00000
      8       4.8496      2.00000
      9       5.4232      2.00000
     10       6.4510      2.00086
     11       7.5781     -0.00028
     12       8.5674     -0.00000
     13       9.3441     -0.00000
     14       9.7476     -0.00000
     15      11.2360     -0.00000
     16      11.8472     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9306      2.00000
      2      -2.2567      2.00000
      3      -2.1217      2.00000
      4      -1.4251      2.00000
      5       2.2543      2.00000
      6       2.8491      2.00000
      7       3.1423      2.00000
      8       3.7528      2.00000
      9       5.6993      2.00000
     10       6.3459      2.00005
     11       7.9454     -0.00000
     12       8.6248     -0.00000
     13      10.8040     -0.00000
     14      11.3820     -0.00000
     15      11.4961     -0.00000
     16      12.1814     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4642      2.00000
      2      -2.4642      2.00000
      3      -1.7789      2.00000
      4      -1.7789      2.00000
      5       2.4001      2.00000
      6       2.4001      2.00000
      7       3.0058      2.00000
      8       3.0058      2.00000
      9       6.0694      2.00000
     10       6.0694      2.00000
     11       8.3422     -0.00000
     12       8.3422     -0.00000
     13      11.5779     -0.00000
     14      11.5779     -0.00000
     15      11.9939     -0.00000
     16      11.9939     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2758      2.00000
      2      -3.6132      2.00000
      3      -1.1043      2.00000
      4      -0.3938      2.00000
      5       4.4542      2.00000
      6       4.5787      2.00000
      7       4.9366      2.00000
      8       5.1421      2.00000
      9       5.4925      2.00000
     10       6.6908      2.05436
     11       7.4206     -0.00997
     12       8.6639     -0.00000
     13       8.9559     -0.00000
     14       9.2720     -0.00000
     15       9.6179     -0.00000
     16       9.6914     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1696      2.00000
      2      -3.5064      2.00000
      3      -1.1760      2.00000
      4      -0.4660      2.00000
      5       3.5316      2.00000
      6       4.1135      2.00000
      7       4.5501      2.00000
      8       6.2318      2.00000
      9       6.6118      2.02143
     10       6.7250      2.06745
     11       7.1898     -0.04689
     12       7.5208     -0.00121
     13       7.7613     -0.00000
     14       9.6339     -0.00000
     15      10.4992     -0.00000
     16      11.1220     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8564      2.00000
      2      -3.1910      2.00000
      3      -1.4622      2.00000
      4      -0.7582      2.00000
      5       2.8398      2.00000
      6       3.4321      2.00000
      7       4.8212      2.00000
      8       5.5676      2.00000
      9       6.2689      2.00000
     10       6.8561      1.90847
     11       7.1318      0.08406
     12       7.6690     -0.00002
     13       8.5073     -0.00000
     14       9.4144     -0.00000
     15      11.5842     -0.00000
     16      12.0037     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3548      2.00000
      2      -2.6849      2.00000
      3      -2.0198      2.00000
      4      -1.3293      2.00000
      5       2.8129      2.00000
      6       3.4186      2.00000
      7       4.3109      2.00000
      8       4.8543      2.00000
      9       5.4189      2.00000
     10       6.4591      2.00105
     11       7.5819     -0.00025
     12       8.5609     -0.00000
     13       9.3533     -0.00000
     14       9.7627     -0.00000
     15      11.2784     -0.00000
     16      11.8517     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7096      2.00000
      2      -2.7096      2.00000
      3      -2.0317      2.00000
      4      -2.0317      2.00000
      5       3.3572      2.00000
      6       3.3572      2.00000
      7       3.9690      2.00000
      8       3.9690      2.00000
      9       5.9012      2.00000
     10       5.9012      2.00000
     11       8.1442     -0.00000
     12       8.1442     -0.00000
     13      10.3180     -0.00000
     14      10.3180     -0.00000
     15      10.8850     -0.00000
     16      10.8850     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6111      2.00000
      2      -3.9464      2.00000
      3      -0.2213      2.00000
      4       0.5069      2.00000
      5       4.1312      2.00000
      6       4.1620      2.00000
      7       4.3288      2.00000
      8       4.7254      2.00000
      9       4.8973      2.00000
     10       6.3855      2.00015
     11       8.0333     -0.00000
     12      10.0133     -0.00000
     13      10.1309     -0.00000
     14      10.2216     -0.00000
     15      10.4057     -0.00000
     16      10.6209     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5007      2.00000
      2      -3.8356      2.00000
      3      -0.4834      2.00000
      4       0.2357      2.00000
      5       3.6111      2.00000
      6       4.1918      2.00000
      7       4.2361      2.00000
      8       5.2211      2.00000
      9       5.7612      2.00000
     10       6.4874      2.00205
     11       7.8746     -0.00000
     12       8.5949     -0.00000
     13       9.2306     -0.00000
     14      10.1755     -0.00000
     15      10.6350     -0.00000
     16      10.9867     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1726      2.00000
      2      -3.5060      2.00000
      3      -1.1785      2.00000
      4      -0.4786      2.00000
      5       3.5362      2.00000
      6       4.1352      2.00000
      7       4.5436      2.00000
      8       6.2475      2.00000
      9       6.6191      2.02383
     10       6.7298      2.06866
     11       7.1952     -0.05253
     12       7.5297     -0.00098
     13       7.7701     -0.00000
     14       9.6139     -0.00000
     15      10.5352     -0.00000
     16      11.1191     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6367      2.00000
      2      -2.9673      2.00000
      3      -2.0602      2.00000
      4      -1.3760      2.00000
      5       3.9511      2.00000
      6       4.5585      2.00000
      7       5.0253      2.00000
      8       5.7833      2.00000
      9       6.4340      2.00056
     10       6.4862      2.00199
     11       7.2353     -0.07086
     12       7.3393     -0.03434
     13       8.0042     -0.00000
     14       8.8742     -0.00000
     15       9.4811     -0.00000
     16      10.0669     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9159      2.00000
      2      -2.9159      2.00000
      3      -2.2412      2.00000
      4      -2.2412      2.00000
      5       4.7278      2.00000
      6       4.7278      2.00000
      7       5.2644      2.00000
      8       5.2644      2.00000
      9       5.8232      2.00000
     10       5.8232      2.00000
     11       7.8704     -0.00000
     12       7.8704     -0.00000
     13       8.5068     -0.00000
     14       8.5068     -0.00000
     15       8.9820     -0.00000
     16       8.9820     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.651 -67.104   0.001   0.000  -0.000   0.001   0.000  -0.000
-67.104 115.983  -0.002  -0.000   0.000  -0.002  -0.001   0.000
  0.001  -0.002   9.164  -0.000   0.000  14.594  -0.000   0.000
  0.000  -0.000  -0.000   9.164  -0.000  -0.000  14.594  -0.000
 -0.000   0.000   0.000  -0.000   9.164   0.000  -0.000  14.594
  0.001  -0.002  14.594  -0.000   0.000  23.251  -0.000   0.000
  0.000  -0.001  -0.000  14.594  -0.000  -0.000  23.250  -0.000
 -0.000   0.000   0.000  -0.000  14.594   0.000  -0.000  23.251
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.006  -0.003  -0.001   0.000   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.006   0.006   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.003   0.001   2.570   0.002   0.000  -0.644  -0.001   0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.001   0.000   0.002   2.608  -0.000  -0.001  -0.657   0.000   0.000   0.002   0.001   0.000  -0.000
  0.000  -0.000   0.000   0.000   2.575  -0.000   0.000  -0.646   0.003   0.000   0.000   0.000   0.000
  0.001  -0.000  -0.644  -0.001  -0.000   0.191   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.001  -0.657   0.000   0.000   0.196   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.646   0.000   0.000   0.192  -0.001   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.001   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.001   0.002   0.000  -0.000  -0.001   0.000  -0.000   0.005   0.003   0.000  -0.000
 -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.000   0.003   0.023  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000   0.005   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0104
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0345: real time    0.0345
    STRESS:  cpu time    0.1106: real time    0.1106
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.91863    -7.91863    -7.91863
  Ewald    -219.71680  -220.07531  -216.87193     0.00000     0.59886    -0.00000
  Hartree     6.83316     6.77248     7.41959    -0.00000     0.11066    -0.00000
  E(xc)     -79.97502   -79.97774   -80.03145    -0.00000    -0.00156     0.00000
  Local     -95.28963   -94.90108   -99.12506     0.00000    -0.69369     0.00000
  n-local   329.86157   329.85940   330.54887    -0.37660     0.04897    -1.89109
  augment   -68.24509   -68.25730   -68.35560    -0.00000     0.00200     0.00000
  Kinetic   134.06491   134.19766   134.39698     0.77612    -0.07265    -0.07585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38553    -0.30054     0.06277     0.00000    -0.00742     0.00000
  in kB      -5.12921    -3.99844     0.83508     0.00000    -0.09869     0.00000
  external pressure =       -2.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.42
      direct lattice vectors                 reciprocal lattice vectors
     4.412749603  0.000000000  0.000000000     0.226616076  0.000000000  0.000000000
     0.000000000  4.378430625 -0.436940144     0.000000000  0.226062962 -0.023341880
     0.000000000  0.637003295  6.169291144     0.000000000  0.016010913  0.160439988

  length of vectors
     4.412749603  4.400178568  6.202090488     0.226616076  0.227264837  0.161236903


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.308E-13 0.274E+00 0.197E+00   0.277E-14 -.399E+00 -.224E+00   -.217E-18 0.117E+00 0.252E-01   -.195E-15 0.183E-03 0.372E-05
   -.156E-13 -.155E+00 0.210E+00   -.311E-14 0.180E+00 -.234E+00   0.000E+00 -.861E-02 0.152E-01   0.544E-15 0.108E-03 0.299E-04
   -.311E-13 0.155E+00 -.210E+00   0.214E-14 -.180E+00 0.234E+00   0.000E+00 0.861E-02 -.152E-01   -.202E-15 -.108E-03 -.299E-04
   -.149E-13 -.274E+00 -.197E+00   -.211E-14 0.399E+00 0.224E+00   0.217E-18 -.117E+00 -.252E-01   0.565E-15 -.183E-03 -.372E-05
 -----------------------------------------------------------------------------------------------
   -.924E-13 0.155E-05 0.151E-04   -.315E-15 0.722E-15 -.278E-16   0.000E+00 -.139E-16 0.347E-17   0.712E-15 0.182E-10 0.100E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30956      3.75443      4.29964         0.000000     -0.008225     -0.001904
      1.10319      1.55852      4.52236         0.000000      0.017178     -0.009182
      3.30956      3.45691      1.21000         0.000000     -0.017178      0.009182
      1.10319      1.26100      1.43271         0.000000      0.008225      0.001904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38089973 eV

  energy  without entropy=      -16.38967567  energy(sigma->0) =      -16.38382505
 
 d Force = 0.1331043E-02[ 0.710E-03, 0.195E-02]  d Energy = 0.3986558E-03 0.932E-03
 d Force = 0.4871808E-02[ 0.257E-02, 0.717E-02]  d Ewald  =-0.8093188E+00 0.814E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0167: real time    0.0167
     LOOP+:  cpu time    4.6437: real time    4.7066


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0085
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8967: real time    0.8985
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9124: real time    0.9189

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.4598658E-04  (-0.3403017E-02)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1816558 magnetization 

 Broyden mixing:
  rms(total) = 0.37271E-02    rms(broyden)= 0.37266E-02
  rms(prec ) = 0.66817E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92796573
  Ewald energy   TEWEN  =      -656.92090750
  -Hartree energ DENC   =       -21.03434720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52887474
  PAW double counting   =      1132.82892088     -917.19883753
  entropy T*S    EENTRO =         0.00854401
  eigenvalues    EBANDS =        37.58973860
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38094565 eV

  energy without entropy =      -16.38948966  energy(sigma->0) =      -16.38379365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0131: real time    0.0135
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9719: real time    0.9770
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    1.0021

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.8856491E-04  (-0.1245116E-03)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1813211 magnetization 

 Broyden mixing:
  rms(total) = 0.23046E-02    rms(broyden)= 0.23046E-02
  rms(prec ) = 0.39786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
  1.1896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92796573
  Ewald energy   TEWEN  =      -656.92090750
  -Hartree energ DENC   =       -21.01542622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52643891
  PAW double counting   =      1133.44941307     -917.81962710
  entropy T*S    EENTRO =         0.00854965
  eigenvalues    EBANDS =        37.56858497
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38103421 eV

  energy without entropy =      -16.38958386  energy(sigma->0) =      -16.38388409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8953: real time    0.8967
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9095: real time    0.9202

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.1253174E-04  (-0.2578434E-05)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1817478 magnetization 

 Broyden mixing:
  rms(total) = 0.89117E-03    rms(broyden)= 0.89116E-03
  rms(prec ) = 0.15832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  1.0136  2.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92796573
  Ewald energy   TEWEN  =      -656.92090750
  -Hartree energ DENC   =       -20.99877955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52371800
  PAW double counting   =      1134.58526163     -918.95566638
  entropy T*S    EENTRO =         0.00855539
  eigenvalues    EBANDS =        37.54941491
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38102168 eV

  energy without entropy =      -16.38957707  energy(sigma->0) =      -16.38387348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6346: real time    0.6361
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6483: real time    0.6584

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1326745E-05  (-0.5708627E-06)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1819805 magnetization 

 Broyden mixing:
  rms(total) = 0.28166E-03    rms(broyden)= 0.28166E-03
  rms(prec ) = 0.34377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  1.0461  1.6214  2.4676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92796573
  Ewald energy   TEWEN  =      -656.92090750
  -Hartree energ DENC   =       -20.98861903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52193767
  PAW double counting   =      1135.06623920     -919.43711492
  entropy T*S    EENTRO =         0.00855871
  eigenvalues    EBANDS =        37.53794304
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38102035 eV

  energy without entropy =      -16.38957906  energy(sigma->0) =      -16.38387325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5968: real time    0.6005
       DOS:  cpu time    0.0013: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6015: real time    0.6150

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2182428E-06  (-0.7324434E-07)
 number of electron      20.0000006 magnetization 
 augmentation part       -3.1819805 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.92796573
  Ewald energy   TEWEN  =      -656.92090750
  -Hartree energ DENC   =       -20.98783893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52165517
  PAW double counting   =      1134.88682131     -919.25809142
  entropy T*S    EENTRO =         0.00855881
  eigenvalues    EBANDS =        37.53727451
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38102057 eV

  energy without entropy =      -16.38957938  energy(sigma->0) =      -16.38387351


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.9031       2 -85.9036       3 -85.9036       4 -85.9031
 
 
 
 E-fermi :   7.0080     XC(G=0):  -9.5884     alpha+bet :-11.9050


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2896      2.00000
      2      -2.8662      2.00000
      3      -0.4008      2.00000
      4       1.5115      2.00000
      5       2.4581      2.00000
      6       3.5118      2.00000
      7       3.5440      2.00000
      8       5.3968      2.00000
      9       5.4356      2.00000
     10       5.4673      2.00000
     11       9.2403     -0.00000
     12      10.2387     -0.00000
     13      10.2493     -0.00000
     14      10.3615     -0.00000
     15      11.8718     -0.00000
     16      11.9017     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1779      2.00000
      2      -2.7527      2.00000
      3      -0.7961      2.00000
      4       1.6180      2.00000
      5       1.9432      2.00000
      6       3.6814      2.00000
      7       3.7917      2.00000
      8       5.1843      2.00000
      9       5.6082      2.00000
     10       5.8663      2.00000
     11       9.4917     -0.00000
     12       9.6174     -0.00000
     13       9.7084     -0.00000
     14      10.4712     -0.00000
     15      11.5208     -0.00000
     16      11.6678     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8453      2.00000
      2      -2.4141      2.00000
      3      -1.6762      2.00000
      4       0.9188      2.00000
      5       1.9327      2.00000
      6       4.0927      2.00000
      7       4.4145      2.00000
      8       4.6149      2.00000
      9       6.0348      2.00000
     10       6.6911      2.04755
     11       8.1603     -0.00000
     12       8.4107     -0.00000
     13      10.1923     -0.00000
     14      10.7495     -0.00000
     15      10.7955     -0.00000
     16      10.9900     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2995      2.00000
      2      -2.6576      2.00000
      3      -1.8557      2.00000
      4      -0.1453      2.00000
      5       2.4390      2.00000
      6       3.8656      2.00000
      7       4.7692      2.00000
      8       5.1918      2.00000
      9       6.7338      2.06556
     10       6.8438      1.99052
     11       7.1950     -0.03403
     12       7.5869     -0.00033
     13       8.8606     -0.00000
     14       9.6170     -0.00000
     15      11.3146     -0.00000
     16      11.9398     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5582      2.00000
      2      -3.5582      2.00000
      3      -1.0904      2.00000
      4      -1.0904      2.00000
      5       3.1039      2.00000
      6       3.1039      2.00000
      7       5.6934      2.00000
      8       5.6934      2.00000
      9       6.1160      2.00000
     10       6.1160      2.00000
     11       7.6853     -0.00002
     12       7.6853     -0.00002
     13       8.5543     -0.00000
     14       8.5543     -0.00000
     15      11.9910     -0.00000
     16      11.9910     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1774      2.00000
      2      -2.7523      2.00000
      3      -0.7917      2.00000
      4       1.6184      2.00000
      5       1.9493      2.00000
      6       3.6507      2.00000
      7       3.8103      2.00000
      8       5.1867      2.00000
      9       5.5795      2.00000
     10       5.8818      2.00000
     11       9.5014     -0.00000
     12       9.5879     -0.00000
     13       9.7266     -0.00000
     14      10.4717     -0.00000
     15      11.5279     -0.00000
     16      11.6771     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0670      2.00000
      2      -2.6397      2.00000
      3      -1.0533      2.00000
      4       1.6462      2.00000
      5       1.7230      2.00000
      6       3.0975      2.00000
      7       4.7052      2.00000
      8       5.0155      2.00000
      9       5.0683      2.00000
     10       6.8013      2.05656
     11       8.0590     -0.00000
     12      10.1124     -0.00000
     13      10.2269     -0.00000
     14      10.4625     -0.00000
     15      10.5786     -0.00000
     16      11.0752     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7386      2.00000
      2      -2.3042      2.00000
      3      -1.7467      2.00000
      4       0.8583      2.00000
      5       2.0295      2.00000
      6       3.0209      2.00000
      7       4.5406      2.00000
      8       5.0506      2.00000
      9       5.7362      2.00000
     10       6.5831      2.01047
     11       7.9217     -0.00000
     12       8.7736     -0.00000
     13       9.9886     -0.00000
     14      10.7666     -0.00000
     15      10.8922     -0.00000
     16      11.2866     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2025      2.00000
      2      -2.6268      2.00000
      3      -1.7534      2.00000
      4      -0.1016      2.00000
      5       2.5204      2.00000
      6       3.4343      2.00000
      7       3.8701      2.00000
      8       5.2786      2.00000
      9       5.5313      2.00000
     10       6.7494      2.06960
     11       7.4572     -0.00667
     12       8.9092     -0.00000
     13       8.9973     -0.00000
     14      10.9346     -0.00000
     15      11.1367     -0.00000
     16      11.3909     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4818      2.00000
      2      -3.4818      2.00000
      3      -1.0054      2.00000
      4      -1.0054      2.00000
      5       3.1574      2.00000
      6       3.1574      2.00000
      7       4.2126      2.00000
      8       4.2126      2.00000
      9       6.3593      2.00004
     10       6.3593      2.00004
     11       7.7952     -0.00000
     12       7.7952     -0.00000
     13      10.0587     -0.00000
     14      10.0587     -0.00000
     15      11.5071     -0.00000
     16      11.5071     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8434      2.00000
      2      -2.4122      2.00000
      3      -1.6674      2.00000
      4       0.9292      2.00000
      5       1.9344      2.00000
      6       4.0645      2.00000
      7       4.4113      2.00000
      8       4.6208      2.00000
      9       6.0078      2.00000
     10       6.6861      2.04523
     11       8.1549     -0.00000
     12       8.3880     -0.00000
     13      10.1877     -0.00000
     14      10.7261     -0.00000
     15      10.7969     -0.00000
     16      11.0227     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7373      2.00000
      2      -2.3028      2.00000
      3      -1.7405      2.00000
      4       0.8657      2.00000
      5       2.0308      2.00000
      6       3.0100      2.00000
      7       4.5447      2.00000
      8       5.0384      2.00000
      9       5.7244      2.00000
     10       6.5763      2.00926
     11       7.9109     -0.00000
     12       8.7672     -0.00000
     13       9.9709     -0.00000
     14      10.7577     -0.00000
     15      10.8932     -0.00000
     16      11.3111     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4240      2.00000
      2      -2.0293      2.00000
      3      -1.9788      2.00000
      4       0.5751      2.00000
      5       2.3121      2.00000
      6       2.3184      2.00000
      7       4.2900      2.00000
      8       4.3412      2.00000
      9       5.0606      2.00000
     10       7.2103     -0.05257
     11       7.2512     -0.07089
     12       9.4267     -0.00000
     13      10.0923     -0.00000
     14      11.0554     -0.00000
     15      11.1728     -0.00000
     16      12.2137     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9224      2.00000
      2      -2.5879      2.00000
      3      -1.4560      2.00000
      4      -0.0303      2.00000
      5       2.2911      2.00000
      6       2.7517      2.00000
      7       3.7919      2.00000
      8       3.8494      2.00000
      9       4.3553      2.00000
     10       5.9571      2.00000
     11       8.5497     -0.00000
     12       9.9590     -0.00000
     13      10.7277     -0.00000
     14      10.7891     -0.00000
     15      11.1115     -0.00000
     16      11.6201     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2774      2.00000
      2      -3.2774      2.00000
      3      -0.7741      2.00000
      4      -0.7741      2.00000
      5       2.8353      2.00000
      6       2.8353      2.00000
      7       3.2955      2.00000
      8       3.2955      2.00000
      9       4.9569      2.00000
     10       4.9569      2.00000
     11       9.7286     -0.00000
     12       9.7286     -0.00000
     13      10.3332     -0.00000
     14      10.3332     -0.00000
     15      11.9492     -0.00000
     16      11.9492     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2959      2.00000
      2      -2.6483      2.00000
      3      -1.8519      2.00000
      4      -0.1351      2.00000
      5       2.4425      2.00000
      6       3.8728      2.00000
      7       4.7444      2.00000
      8       5.1741      2.00000
      9       6.7098      2.05608
     10       6.8305      2.01833
     11       7.1691      0.01713
     12       7.5682     -0.00054
     13       8.8477     -0.00000
     14       9.5900     -0.00000
     15      11.3172     -0.00000
     16      11.9132     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1993      2.00000
      2      -2.6188      2.00000
      3      -1.7501      2.00000
      4      -0.0927      2.00000
      5       2.5234      2.00000
      6       3.4185      2.00000
      7       3.8762      2.00000
      8       5.2674      2.00000
      9       5.5150      2.00000
     10       6.7257      2.06267
     11       7.4467     -0.00815
     12       8.8834     -0.00000
     13       8.9740     -0.00000
     14      10.9195     -0.00000
     15      11.1108     -0.00000
     16      11.3928     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9206      2.00000
      2      -2.5834      2.00000
      3      -1.4541      2.00000
      4      -0.0252      2.00000
      5       2.2837      2.00000
      6       2.7533      2.00000
      7       3.7869      2.00000
      8       3.8526      2.00000
      9       4.3473      2.00000
     10       5.9521      2.00000
     11       8.5327     -0.00000
     12       9.9524     -0.00000
     13      10.7041     -0.00000
     14      10.7725     -0.00000
     15      11.1060     -0.00000
     16      11.6220     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.5002      2.00000
      2      -2.6898      2.00000
      3      -1.0015      2.00000
      4      -0.1140      2.00000
      5       1.7281      2.00000
      6       2.6184      2.00000
      7       3.0891      2.00000
      8       3.7218      2.00000
      9       3.7722      2.00000
     10       4.7448      2.00000
     11       9.4649     -0.00000
     12      10.1227     -0.00000
     13      10.1857     -0.00000
     14      11.8117     -0.00000
     15      11.9352     -0.00000
     16      12.3987     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0339      2.00000
      2      -3.0339      2.00000
      3      -0.4893      2.00000
      4      -0.4893      2.00000
      5       1.8750      2.00000
      6       1.8750      2.00000
      7       3.4485      2.00000
      8       3.4485      2.00000
      9       3.9499      2.00000
     10       3.9499      2.00000
     11       9.5381     -0.00000
     12       9.5381     -0.00000
     13      11.4315     -0.00000
     14      11.4315     -0.00000
     15      12.2781     -0.00000
     16      12.2781     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5815      2.00000
      2      -3.5215      2.00000
      3      -1.1160      2.00000
      4      -1.0506      2.00000
      5       3.0877      2.00000
      6       3.1317      2.00000
      7       5.6380      2.00000
      8       5.7135      2.00000
      9       6.0774      2.00000
     10       6.1009      2.00000
     11       7.6261     -0.00011
     12       7.7091     -0.00001
     13       8.5183     -0.00000
     14       8.5352     -0.00000
     15      11.9656     -0.00000
     16      12.0165     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5046      2.00000
      2      -3.4470      2.00000
      3      -1.0305      2.00000
      4      -0.9673      2.00000
      5       3.1417      2.00000
      6       3.1834      2.00000
      7       4.1712      2.00000
      8       4.2239      2.00000
      9       6.3147      2.00001
     10       6.3740      2.00007
     11       7.7465     -0.00000
     12       7.7882     -0.00000
     13      10.0130     -0.00000
     14      10.0486     -0.00000
     15      11.4695     -0.00000
     16      11.5104     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2980      2.00000
      2      -3.2486      2.00000
      3      -0.7972      2.00000
      4      -0.7420      2.00000
      5       2.8042      2.00000
      6       2.8497      2.00000
      7       3.2817      2.00000
      8       3.3159      2.00000
      9       4.9228      2.00000
     10       4.9740      2.00000
     11       9.6854     -0.00000
     12       9.7184     -0.00000
     13      10.3087     -0.00000
     14      10.3418     -0.00000
     15      11.9099     -0.00000
     16      11.9366     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0479      2.00000
      2      -3.0169      2.00000
      3      -0.5056      2.00000
      4      -0.4698      2.00000
      5       1.8580      2.00000
      6       1.8870      2.00000
      7       3.4396      2.00000
      8       3.4596      2.00000
      9       3.9304      2.00000
     10       3.9640      2.00000
     11       9.5262     -0.00000
     12       9.5456     -0.00000
     13      11.4090     -0.00000
     14      11.4258     -0.00000
     15      12.2679     -0.00000
     16      12.2902     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9164      2.00000
      2      -2.9164      2.00000
      3      -0.3468      2.00000
      4      -0.3468      2.00000
      5       1.5170      2.00000
      6       1.5170      2.00000
      7       3.5155      2.00000
      8       3.5155      2.00000
      9       3.5660      2.00000
     10       3.5660      2.00000
     11       9.2529     -0.00000
     12       9.2529     -0.00000
     13      12.2086     -0.00000
     14      12.2086     -0.00000
     15      12.3323     -0.00000
     16      12.3323     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1447      2.00000
      2      -3.2824      2.00000
      3      -0.2502      2.00000
      4       1.8594      2.00000
      5       2.2635      2.00000
      6       3.6469      2.00000
      7       3.6776      2.00000
      8       5.1713      2.00000
      9       5.2002      2.00000
     10       6.3497      2.00003
     11       8.7580     -0.00000
     12       9.3772     -0.00000
     13      10.3812     -0.00000
     14      10.3915     -0.00000
     15      11.3043     -0.00000
     16      11.9806     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0331      2.00000
      2      -3.1696      2.00000
      3      -0.6468      2.00000
      4       1.4000      2.00000
      5       2.3706      2.00000
      6       3.8158      2.00000
      7       3.9283      2.00000
      8       5.3420      2.00000
      9       5.4538      2.00000
     10       6.2039      2.00000
     11       8.8568     -0.00000
     12       9.6315     -0.00000
     13       9.7777     -0.00000
     14       9.8435     -0.00000
     15      11.2334     -0.00000
     16      11.4591     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.7003      2.00000
      2      -2.8331      2.00000
      3      -1.5288      2.00000
      4       0.4368      2.00000
      5       2.6871      2.00000
      6       4.2277      2.00000
      7       4.5530      2.00000
      8       5.3467      2.00000
      9       5.7657      2.00000
     10       6.4510      2.00059
     11       8.2987     -0.00000
     12       8.5187     -0.00000
     13       9.2393     -0.00000
     14       9.8999     -0.00000
     15      10.3713     -0.00000
     16      11.1049     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1544      2.00000
      2      -2.5114      2.00000
      3      -2.2794      2.00000
      4      -0.5947      2.00000
      5       3.1970      2.00000
      6       4.6305      2.00000
      7       4.9067      2.00000
      8       5.3309      2.00000
      9       6.4589      2.00072
     10       6.9815      1.22257
     11       7.2309     -0.06658
     12       7.3284     -0.04595
     13       8.5712     -0.00000
     14       9.2152     -0.00000
     15       9.7415     -0.00000
     16      11.2319     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4127      2.00000
      2      -3.4127      2.00000
      3      -1.5229      2.00000
      4      -1.5229      2.00000
      5       3.8670      2.00000
      6       3.8670      2.00000
      7       5.8304      2.00000
      8       5.8304      2.00000
      9       6.2539      2.00000
     10       6.2539      2.00000
     11       7.4032     -0.01728
     12       7.4032     -0.01728
     13       8.1582     -0.00000
     14       8.1582     -0.00000
     15      10.4317     -0.00000
     16      10.4317     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0331      2.00000
      2      -3.1679      2.00000
      3      -0.6408      2.00000
      4       1.4007      2.00000
      5       2.3686      2.00000
      6       3.7854      2.00000
      7       3.9449      2.00000
      8       5.3149      2.00000
      9       5.4776      2.00000
     10       6.2066      2.00000
     11       8.8605     -0.00000
     12       9.6442     -0.00000
     13       9.7488     -0.00000
     14       9.8627     -0.00000
     15      11.2352     -0.00000
     16      11.4294     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9226      2.00000
      2      -3.0561      2.00000
      3      -0.9034      2.00000
      4       1.1174      2.00000
      5       2.4735      2.00000
      6       3.2339      2.00000
      7       4.7873      2.00000
      8       4.8390      2.00000
      9       5.7930      2.00000
     10       6.6216      2.01980
     11       8.1898     -0.00000
     12       8.9984     -0.00000
     13       9.8905     -0.00000
     14      10.2440     -0.00000
     15      10.6047     -0.00000
     16      11.5153     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5941      2.00000
      2      -2.7232      2.00000
      3      -1.5988      2.00000
      4       0.3714      2.00000
      5       2.7826      2.00000
      6       3.1599      2.00000
      7       4.7290      2.00000
      8       5.3741      2.00000
      9       5.8690      2.00000
     10       6.7237      2.06193
     11       7.6407     -0.00007
     12       8.4311     -0.00000
     13       9.2979     -0.00000
     14      10.1390     -0.00000
     15      11.3189     -0.00000
     16      11.4036     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0577      2.00000
      2      -2.4805      2.00000
      3      -2.1779      2.00000
      4      -0.5556      2.00000
      5       3.2775      2.00000
      6       3.5752      2.00000
      7       4.6169      2.00000
      8       5.2606      2.00000
      9       5.4209      2.00000
     10       6.8805      1.87241
     11       7.1223      0.18628
     12       8.6667     -0.00000
     13       9.0240     -0.00000
     14       9.8424     -0.00000
     15      10.7900     -0.00000
     16      11.2439     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3365      2.00000
      2      -3.3365      2.00000
      3      -1.4402      2.00000
      4      -1.4402      2.00000
      5       3.9187      2.00000
      6       3.9187      2.00000
      7       4.3551      2.00000
      8       4.3551      2.00000
      9       6.0417      2.00000
     10       6.0417      2.00000
     11       7.9235     -0.00000
     12       7.9235     -0.00000
     13       9.7056     -0.00000
     14       9.7056     -0.00000
     15      10.4960     -0.00000
     16      10.4960     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6995      2.00000
      2      -2.8288      2.00000
      3      -1.5177      2.00000
      4       0.4406      2.00000
      5       2.6841      2.00000
      6       4.1991      2.00000
      7       4.5474      2.00000
      8       5.3654      2.00000
      9       5.7406      2.00000
     10       6.4471      2.00053
     11       8.2965     -0.00000
     12       8.4993     -0.00000
     13       9.2501     -0.00000
     14       9.8886     -0.00000
     15      10.3401     -0.00000
     16      11.1321     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5933      2.00000
      2      -2.7206      2.00000
      3      -1.5910      2.00000
      4       0.3742      2.00000
      5       2.7814      2.00000
      6       3.1463      2.00000
      7       4.7289      2.00000
      8       5.3777      2.00000
      9       5.8587      2.00000
     10       6.7165      2.05897
     11       7.6275     -0.00011
     12       8.4256     -0.00000
     13       9.3021     -0.00000
     14      10.1290     -0.00000
     15      11.3045     -0.00000
     16      11.4197     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2798      2.00000
      2      -2.4006      2.00000
      3      -1.8807      2.00000
      4       0.0871      2.00000
      5       2.4561      2.00000
      6       3.0656      2.00000
      7       4.0463      2.00000
      8       5.1152      2.00000
      9       5.2026      2.00000
     10       6.9134      1.70960
     11       7.3398     -0.04072
     12       9.1246     -0.00000
     13       9.5988     -0.00000
     14      10.6559     -0.00000
     15      11.1983     -0.00000
     16      11.7435     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7777      2.00000
      2      -2.4409      2.00000
      3      -1.8858      2.00000
      4      -0.4969      2.00000
      5       2.4308      2.00000
      6       3.5086      2.00000
      7       3.9344      2.00000
      8       4.0288      2.00000
      9       4.6773      2.00000
     10       5.6344      2.00000
     11       8.6718     -0.00000
     12      10.0412     -0.00000
     13      10.4025     -0.00000
     14      10.6133     -0.00000
     15      10.8854     -0.00000
     16      11.2654     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1318      2.00000
      2      -3.1318      2.00000
      3      -1.2183      2.00000
      4      -1.2183      2.00000
      5       2.9765      2.00000
      6       2.9765      2.00000
      7       4.0401      2.00000
      8       4.0401      2.00000
      9       4.6761      2.00000
     10       4.6761      2.00000
     11       9.8271     -0.00000
     12       9.8271     -0.00000
     13      10.6707     -0.00000
     14      10.6707     -0.00000
     15      10.9276     -0.00000
     16      10.9276     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1522      2.00000
      2      -2.4999      2.00000
      3      -2.2719      2.00000
      4      -0.5904      2.00000
      5       3.1936      2.00000
      6       4.6489      2.00000
      7       4.8790      2.00000
      8       5.3120      2.00000
      9       6.4379      2.00042
     10       6.9709      1.30786
     11       7.2163     -0.05784
     12       7.3052     -0.05653
     13       8.5531     -0.00000
     14       9.1800     -0.00000
     15       9.7588     -0.00000
     16      11.2212     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0555      2.00000
      2      -2.4703      2.00000
      3      -2.1721      2.00000
      4      -0.5525      2.00000
      5       3.2757      2.00000
      6       3.5550      2.00000
      7       4.6361      2.00000
      8       5.2497      2.00000
      9       5.4087      2.00000
     10       6.8588      1.94979
     11       7.1137      0.22941
     12       8.6394     -0.00000
     13       9.0048     -0.00000
     14       9.8549     -0.00000
     15      10.7481     -0.00000
     16      11.2325     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7764      2.00000
      2      -2.4350      2.00000
      3      -1.8827      2.00000
      4      -0.4959      2.00000
      5       2.4207      2.00000
      6       3.5078      2.00000
      7       3.9289      2.00000
      8       4.0314      2.00000
      9       4.6817      2.00000
     10       5.6304      2.00000
     11       8.6562     -0.00000
     12      10.0452     -0.00000
     13      10.3826     -0.00000
     14      10.5979     -0.00000
     15      10.8699     -0.00000
     16      11.2561     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3552      2.00000
      2      -2.5420      2.00000
      3      -1.4426      2.00000
      4      -0.5889      2.00000
      5       1.8659      2.00000
      6       2.7593      2.00000
      7       3.4724      2.00000
      8       3.8310      2.00000
      9       4.4626      2.00000
     10       4.5405      2.00000
     11      10.0444     -0.00000
     12      10.2675     -0.00000
     13      10.4022     -0.00000
     14      10.7408     -0.00000
     15      11.1722     -0.00000
     16      11.9563     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8876      2.00000
      2      -2.8876      2.00000
      3      -0.9494      2.00000
      4      -0.9494      2.00000
      5       2.0146      2.00000
      6       2.0146      2.00000
      7       3.6229      2.00000
      8       3.6229      2.00000
      9       4.2695      2.00000
     10       4.2695      2.00000
     11      10.1278     -0.00000
     12      10.1278     -0.00000
     13      10.7732     -0.00000
     14      10.7732     -0.00000
     15      11.6090     -0.00000
     16      11.6090     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4360      2.00000
      2      -3.3759      2.00000
      3      -1.5480      2.00000
      4      -1.4839      2.00000
      5       3.8484      2.00000
      6       3.8975      2.00000
      7       5.7748      2.00000
      8       5.8507      2.00000
      9       6.2154      2.00000
     10       6.2391      2.00000
     11       7.3446     -0.03858
     12       7.4262     -0.01178
     13       8.1192     -0.00000
     14       8.1419     -0.00000
     15      10.4076     -0.00000
     16      10.4674     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3590      2.00000
      2      -3.3012      2.00000
      3      -1.4657      2.00000
      4      -1.4038      2.00000
      5       3.9022      2.00000
      6       3.9489      2.00000
      7       4.3102      2.00000
      8       4.3631      2.00000
      9       6.0047      2.00000
     10       6.0627      2.00000
     11       7.8793     -0.00000
     12       7.9210     -0.00000
     13       9.6474     -0.00000
     14       9.6875     -0.00000
     15      10.4705     -0.00000
     16      10.5275     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1520      2.00000
      2      -3.1024      2.00000
      3      -1.2422      2.00000
      4      -1.1885      2.00000
      5       2.9426      2.00000
      6       2.9882      2.00000
      7       4.0288      2.00000
      8       4.0664      2.00000
      9       4.6480      2.00000
     10       4.6947      2.00000
     11       9.7900     -0.00000
     12       9.8207     -0.00000
     13      10.6440     -0.00000
     14      10.6896     -0.00000
     15      10.8916     -0.00000
     16      10.9303     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.9012      2.00000
      2      -2.8701      2.00000
      3      -0.9662      2.00000
      4      -0.9319      2.00000
      5       1.9959      2.00000
      6       2.0250      2.00000
      7       3.6109      2.00000
      8       3.6405      2.00000
      9       4.2611      2.00000
     10       4.2793      2.00000
     11      10.1086     -0.00000
     12      10.1303     -0.00000
     13      10.7576     -0.00000
     14      10.7817     -0.00000
     15      11.5921     -0.00000
     16      11.6069     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7693      2.00000
      2      -2.7693      2.00000
      3      -0.8178      2.00000
      4      -0.8178      2.00000
      5       1.6545      2.00000
      6       1.6545      2.00000
      7       3.2659      2.00000
      8       3.2659      2.00000
      9       4.3301      2.00000
     10       4.3301      2.00000
     11       9.8343     -0.00000
     12       9.8343     -0.00000
     13      10.8675     -0.00000
     14      10.8675     -0.00000
     15      12.3551     -0.00000
     16      12.3551     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1492      2.00000
      2      -2.5043      2.00000
      3      -2.2793      2.00000
      4      -0.5793      2.00000
      5       3.2075      2.00000
      6       4.6285      2.00000
      7       4.8824      2.00000
      8       5.3154      2.00000
      9       6.4316      2.00036
     10       6.9655      1.35085
     11       7.2080     -0.05028
     12       7.3003     -0.05867
     13       8.5638     -0.00000
     14       9.1947     -0.00000
     15       9.7319     -0.00000
     16      11.2571     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0526      2.00000
      2      -2.4744      2.00000
      3      -2.1793      2.00000
      4      -0.5420      2.00000
      5       3.2893      2.00000
      6       3.5577      2.00000
      7       4.6145      2.00000
      8       5.2475      2.00000
      9       5.4034      2.00000
     10       6.8631      1.93641
     11       7.1254      0.17202
     12       8.6293     -0.00000
     13       9.0008     -0.00000
     14       9.8276     -0.00000
     15      10.7611     -0.00000
     16      11.2639     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7737      2.00000
      2      -2.4380      2.00000
      3      -1.8894      2.00000
      4      -0.4881      2.00000
      5       2.4219      2.00000
      6       3.5204      2.00000
      7       3.9241      2.00000
      8       4.0244      2.00000
      9       4.6728      2.00000
     10       5.6406      2.00000
     11       8.6612     -0.00000
     12      10.0249     -0.00000
     13      10.3728     -0.00000
     14      10.5986     -0.00000
     15      10.8633     -0.00000
     16      11.2814     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3531      2.00000
      2      -2.5431      2.00000
      3      -1.4480      2.00000
      4      -0.5862      2.00000
      5       1.8650      2.00000
      6       2.7547      2.00000
      7       3.4743      2.00000
      8       3.8447      2.00000
      9       4.4672      2.00000
     10       4.5358      2.00000
     11      10.0401     -0.00000
     12      10.2714     -0.00000
     13      10.3863     -0.00000
     14      10.7218     -0.00000
     15      11.1843     -0.00000
     16      11.9577     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8867      2.00000
      2      -2.8867      2.00000
      3      -0.9519      2.00000
      4      -0.9519      2.00000
      5       2.0114      2.00000
      6       2.0114      2.00000
      7       3.6335      2.00000
      8       3.6335      2.00000
      9       4.2689      2.00000
     10       4.2689      2.00000
     11      10.1159     -0.00000
     12      10.1159     -0.00000
     13      10.7643     -0.00000
     14      10.7643     -0.00000
     15      11.6177     -0.00000
     16      11.6177     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6975      2.00000
      2      -2.8338      2.00000
      3      -1.5222      2.00000
      4       0.4524      2.00000
      5       2.6936      2.00000
      6       4.2013      2.00000
      7       4.5508      2.00000
      8       5.3408      2.00000
      9       5.7365      2.00000
     10       6.4457      2.00052
     11       8.2903     -0.00000
     12       8.4958     -0.00000
     13       9.2287     -0.00000
     14       9.9008     -0.00000
     15      10.3564     -0.00000
     16      11.1414     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5913      2.00000
      2      -2.7255      2.00000
      3      -1.5949      2.00000
      4       0.3844      2.00000
      5       2.7908      2.00000
      6       3.1471      2.00000
      7       4.7226      2.00000
      8       5.3654      2.00000
      9       5.8627      2.00000
     10       6.7102      2.05629
     11       7.6193     -0.00014
     12       8.4400     -0.00000
     13       9.2858     -0.00000
     14      10.1224     -0.00000
     15      11.3052     -0.00000
     16      11.4289     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2778      2.00000
      2      -2.4053      2.00000
      3      -1.8827      2.00000
      4       0.0923      2.00000
      5       2.4544      2.00000
      6       3.0744      2.00000
      7       4.0498      2.00000
      8       5.1058      2.00000
      9       5.1963      2.00000
     10       6.9274      1.62467
     11       7.3459     -0.03803
     12       9.1112     -0.00000
     13       9.5823     -0.00000
     14      10.6480     -0.00000
     15      11.1998     -0.00000
     16      11.7596     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7760      2.00000
      2      -2.4410      2.00000
      3      -1.8899      2.00000
      4      -0.4968      2.00000
      5       2.4267      2.00000
      6       3.5164      2.00000
      7       3.9286      2.00000
      8       4.0414      2.00000
      9       4.6719      2.00000
     10       5.6466      2.00000
     11       8.6792     -0.00000
     12      10.0265     -0.00000
     13      10.3865     -0.00000
     14      10.5957     -0.00000
     15      10.8946     -0.00000
     16      11.2668     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1307      2.00000
      2      -3.1307      2.00000
      3      -1.2211      2.00000
      4      -1.2211      2.00000
      5       2.9709      2.00000
      6       2.9709      2.00000
      7       4.0496      2.00000
      8       4.0496      2.00000
      9       4.6824      2.00000
     10       4.6824      2.00000
     11       9.8329     -0.00000
     12       9.8329     -0.00000
     13      10.6661     -0.00000
     14      10.6661     -0.00000
     15      10.9055     -0.00000
     16      10.9055     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0321      2.00000
      2      -3.1704      2.00000
      3      -0.6440      2.00000
      4       1.4101      2.00000
      5       2.3735      2.00000
      6       3.7865      2.00000
      7       3.9472      2.00000
      8       5.3129      2.00000
      9       5.4594      2.00000
     10       6.2077      2.00000
     11       8.8536     -0.00000
     12       9.6385     -0.00000
     13       9.7424     -0.00000
     14       9.8656     -0.00000
     15      11.2466     -0.00000
     16      11.4407     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9216      2.00000
      2      -3.0586      2.00000
      3      -0.9057      2.00000
      4       1.1239      2.00000
      5       2.4783      2.00000
      6       3.2322      2.00000
      7       4.7909      2.00000
      8       4.8437      2.00000
      9       5.7770      2.00000
     10       6.6187      2.01893
     11       8.1840     -0.00000
     12       8.9878     -0.00000
     13       9.9066     -0.00000
     14      10.2482     -0.00000
     15      10.6056     -0.00000
     16      11.5109     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5931      2.00000
      2      -2.7256      2.00000
      3      -1.5995      2.00000
      4       0.3733      2.00000
      5       2.7871      2.00000
      6       3.1553      2.00000
      7       4.7430      2.00000
      8       5.3642      2.00000
      9       5.8755      2.00000
     10       6.7166      2.05901
     11       7.6281     -0.00011
     12       8.4476     -0.00000
     13       9.2880     -0.00000
     14      10.1477     -0.00000
     15      11.3026     -0.00000
     16      11.4055     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0568      2.00000
      2      -2.4802      2.00000
      3      -2.1800      2.00000
      4      -0.5562      2.00000
      5       3.2816      2.00000
      6       3.5689      2.00000
      7       4.6230      2.00000
      8       5.2672      2.00000
      9       5.4136      2.00000
     10       6.8885      1.83785
     11       7.1382      0.11684
     12       8.6494     -0.00000
     13       9.0307     -0.00000
     14       9.8374     -0.00000
     15      10.7702     -0.00000
     16      11.2433     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3358      2.00000
      2      -3.3358      2.00000
      3      -1.4419      2.00000
      4      -1.4419      2.00000
      5       3.9220      2.00000
      6       3.9220      2.00000
      7       4.3484      2.00000
      8       4.3484      2.00000
      9       6.0555      2.00000
     10       6.0555      2.00000
     11       7.9319     -0.00000
     12       7.9319     -0.00000
     13       9.6860     -0.00000
     14       9.6860     -0.00000
     15      10.4914     -0.00000
     16      10.4914     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7190      2.00000
      2      -4.0514      2.00000
      3       0.1994      2.00000
      4       0.9324      2.00000
      5       4.0254      2.00000
      6       4.0327      2.00000
      7       4.0626      2.00000
      8       4.5979      2.00000
      9       4.6275      2.00000
     10       6.2913      2.00000
     11       8.3022     -0.00000
     12       9.7855     -0.00000
     13      10.4505     -0.00000
     14      10.6425     -0.00000
     15      10.7862     -0.00000
     16      10.7964     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6072      2.00000
      2      -3.9393      2.00000
      3      -0.2029      2.00000
      4       0.5143      2.00000
      5       4.1328      2.00000
      6       4.2014      2.00000
      7       4.3198      2.00000
      8       4.7675      2.00000
      9       4.8968      2.00000
     10       6.3979      2.00014
     11       8.0602     -0.00000
     12      10.0310     -0.00000
     13      10.1850     -0.00000
     14      10.2183     -0.00000
     15      10.4041     -0.00000
     16      10.6232     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2740      2.00000
      2      -3.6050      2.00000
      3      -1.0925      2.00000
      4      -0.3968      2.00000
      5       4.4502      2.00000
      6       4.6151      2.00000
      7       4.9499      2.00000
      8       5.1854      2.00000
      9       5.5178      2.00000
     10       6.7080      2.05528
     11       7.4488     -0.00783
     12       8.6958     -0.00000
     13       9.0101     -0.00000
     14       9.2856     -0.00000
     15       9.6499     -0.00000
     16       9.6766     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7272      2.00000
      2      -3.0561      2.00000
      3      -2.0800      2.00000
      4      -1.3974      2.00000
      5       4.9583      2.00000
      6       5.2942      2.00000
      7       5.7227      2.00000
      8       5.8713      2.00000
      9       6.0411      2.00000
     10       6.8993      1.78596
     11       7.1283      0.15883
     12       7.3765     -0.02569
     13       7.9093     -0.00000
     14       7.9633     -0.00000
     15       8.4732     -0.00000
     16       8.8399     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9840      2.00000
      2      -2.9840      2.00000
      3      -2.3088      2.00000
      4      -2.3088      2.00000
      5       5.6029      2.00000
      6       5.6029      2.00000
      7       6.2237      2.00000
      8       6.2237      2.00000
      9       6.6114      2.01687
     10       6.6114      2.01687
     11       6.8056      2.05262
     12       6.8056      2.05262
     13       7.4513     -0.00748
     14       7.4513     -0.00748
     15       8.0520     -0.00000
     16       8.0520     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6077      2.00000
      2      -3.9374      2.00000
      3      -0.1952      2.00000
      4       0.5146      2.00000
      5       4.1297      2.00000
      6       4.1712      2.00000
      7       4.3346      2.00000
      8       4.7399      2.00000
      9       4.9172      2.00000
     10       6.4026      2.00016
     11       8.0708     -0.00000
     12      10.0471     -0.00000
     13      10.1522     -0.00000
     14      10.2349     -0.00000
     15      10.4012     -0.00000
     16      10.6253     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4971      2.00000
      2      -3.8265      2.00000
      3      -0.4603      2.00000
      4       0.2458      2.00000
      5       3.6242      2.00000
      6       4.1954      2.00000
      7       4.2351      2.00000
      8       5.2247      2.00000
      9       5.7903      2.00000
     10       6.5043      2.00213
     11       7.9074     -0.00000
     12       8.6315     -0.00000
     13       9.2271     -0.00000
     14      10.1730     -0.00000
     15      10.6366     -0.00000
     16      11.0101     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1680      2.00000
      2      -3.4963      2.00000
      3      -1.1616      2.00000
      4      -0.4659      2.00000
      5       3.5555      2.00000
      6       4.1297      2.00000
      7       4.5436      2.00000
      8       6.2475      2.00000
      9       6.6523      2.03055
     10       6.7462      2.06897
     11       7.2310     -0.06663
     12       7.5555     -0.00075
     13       7.7644     -0.00000
     14       9.6213     -0.00000
     15      10.5397     -0.00000
     16      11.1636     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6306      2.00000
      2      -2.9566      2.00000
      3      -2.0484      2.00000
      4      -1.3631      2.00000
      5       3.9752      2.00000
      6       4.5489      2.00000
      7       5.0270      2.00000
      8       5.8126      2.00000
      9       6.4486      2.00056
     10       6.4776      2.00114
     11       7.2356     -0.06831
     12       7.3593     -0.03231
     13       8.0454     -0.00000
     14       8.8872     -0.00000
     15       9.4797     -0.00000
     16      10.1146     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9076      2.00000
      2      -2.9076      2.00000
      3      -2.2293      2.00000
      4      -2.2293      2.00000
      5       4.7552      2.00000
      6       4.7552      2.00000
      7       5.2555      2.00000
      8       5.2555      2.00000
      9       5.8287      2.00000
     10       5.8287      2.00000
     11       7.8859     -0.00000
     12       7.8859     -0.00000
     13       8.5063     -0.00000
     14       8.5063     -0.00000
     15       9.0282     -0.00000
     16       9.0282     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2742      2.00000
      2      -3.6005      2.00000
      3      -1.0793      2.00000
      4      -0.3935      2.00000
      5       4.4448      2.00000
      6       4.5859      2.00000
      7       4.9432      2.00000
      8       5.1603      2.00000
      9       5.5202      2.00000
     10       6.7176      2.05947
     11       7.4666     -0.00556
     12       8.6964     -0.00000
     13       8.9947     -0.00000
     14       9.2729     -0.00000
     15       9.6177     -0.00000
     16       9.6665     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1677      2.00000
      2      -3.4936      2.00000
      3      -1.1524      2.00000
      4      -0.4635      2.00000
      5       3.5394      2.00000
      6       4.1258      2.00000
      7       4.5413      2.00000
      8       6.2379      2.00000
      9       6.6461      2.02813
     10       6.7493      2.06958
     11       7.2257     -0.06409
     12       7.5607     -0.00066
     13       7.7585     -0.00000
     14       9.6145     -0.00000
     15      10.5340     -0.00000
     16      11.1302     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8534      2.00000
      2      -3.1777      2.00000
      3      -1.4430      2.00000
      4      -0.7500      2.00000
      5       2.8511      2.00000
      6       3.4341      2.00000
      7       4.8141      2.00000
      8       5.5952      2.00000
      9       6.2631      2.00000
     10       6.8859      1.84948
     11       7.1608      0.03955
     12       7.6754     -0.00003
     13       8.5474     -0.00000
     14       9.4095     -0.00000
     15      11.6061     -0.00000
     16      12.0305     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3499      2.00000
      2      -2.6710      2.00000
      3      -2.0067      2.00000
      4      -1.3166      2.00000
      5       2.8296      2.00000
      6       3.4133      2.00000
      7       4.3361      2.00000
      8       4.8457      2.00000
      9       5.4171      2.00000
     10       6.4750      2.00107
     11       7.6084     -0.00018
     12       8.5727     -0.00000
     13       9.3551     -0.00000
     14       9.8095     -0.00000
     15      11.2839     -0.00000
     16      11.8985     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.7014      2.00000
      2      -2.7014      2.00000
      3      -2.0176      2.00000
      4      -2.0176      2.00000
      5       3.3787      2.00000
      6       3.3787      2.00000
      7       3.9608      2.00000
      8       3.9608      2.00000
      9       5.9060      2.00000
     10       5.9060      2.00000
     11       8.1662     -0.00000
     12       8.1662     -0.00000
     13      10.3188     -0.00000
     14      10.3188     -0.00000
     15      10.9346     -0.00000
     16      10.9346     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7264      2.00000
      2      -3.0484      2.00000
      3      -2.0664      2.00000
      4      -1.3937      2.00000
      5       4.9515      2.00000
      6       5.2677      2.00000
      7       5.7013      2.00000
      8       5.8494      2.00000
      9       6.0461      2.00000
     10       6.9040      1.76195
     11       7.1366      0.12334
     12       7.3684     -0.02870
     13       7.8974     -0.00000
     14       7.9429     -0.00000
     15       8.4387     -0.00000
     16       8.8294     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6294      2.00000
      2      -2.9506      2.00000
      3      -2.0361      2.00000
      4      -1.3606      2.00000
      5       3.9509      2.00000
      6       4.5455      2.00000
      7       5.0230      2.00000
      8       5.8000      2.00000
      9       6.4645      2.00083
     10       6.4694      2.00094
     11       7.2170     -0.05839
     12       7.3697     -0.02823
     13       8.0193     -0.00000
     14       8.8760     -0.00000
     15       9.4688     -0.00000
     16      10.0699     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3491      2.00000
      2      -2.6679      2.00000
      3      -1.9993      2.00000
      4      -1.3159      2.00000
      5       2.8170      2.00000
      6       3.4129      2.00000
      7       4.3302      2.00000
      8       4.8424      2.00000
      9       5.4147      2.00000
     10       6.4865      2.00141
     11       7.6141     -0.00016
     12       8.5647     -0.00000
     13       9.3399     -0.00000
     14       9.7899     -0.00000
     15      11.2721     -0.00000
     16      11.8607     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9255      2.00000
      2      -2.2401      2.00000
      3      -2.1062      2.00000
      4      -1.4154      2.00000
      5       2.2627      2.00000
      6       2.8522      2.00000
      7       3.1617      2.00000
      8       3.7475      2.00000
      9       5.6949      2.00000
     10       6.3677      2.00006
     11       7.9763     -0.00000
     12       8.6289     -0.00000
     13      10.8111     -0.00000
     14      11.4296     -0.00000
     15      11.5140     -0.00000
     16      12.2274     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4545      2.00000
      2      -2.4545      2.00000
      3      -1.7641      2.00000
      4      -1.7641      2.00000
      5       2.4142      2.00000
      6       2.4142      2.00000
      7       3.0025      2.00000
      8       3.0025      2.00000
      9       6.0761      2.00000
     10       6.0761      2.00000
     11       8.3626     -0.00000
     12       8.3626     -0.00000
     13      11.6115     -0.00000
     14      11.6115     -0.00000
     15      12.0048     -0.00000
     16      12.0048     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.0077      2.00000
      2      -2.9468      2.00000
      3      -2.3331      2.00000
      4      -2.2709      2.00000
      5       5.5827      2.00000
      6       5.6344      2.00000
      7       6.1669      2.00000
      8       6.2440      2.00000
      9       6.5785      2.00964
     10       6.5987      2.01373
     11       6.7465      2.06903
     12       6.8255      2.02697
     13       7.4123     -0.01492
     14       7.4359     -0.00994
     15       8.0289     -0.00000
     16       8.0845     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9301      2.00000
      2      -2.8716      2.00000
      3      -2.2540      2.00000
      4      -2.1941      2.00000
      5       4.7069      2.00000
      6       4.7602      2.00000
      7       5.2347      2.00000
      8       5.2702      2.00000
      9       5.8178      2.00000
     10       5.8483      2.00000
     11       7.8673     -0.00000
     12       7.8960     -0.00000
     13       8.4810     -0.00000
     14       8.5065     -0.00000
     15       8.9682     -0.00000
     16       9.0102     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7214      2.00000
      2      -2.6711      2.00000
      3      -2.0406      2.00000
      4      -1.9890      2.00000
      5       3.3420      2.00000
      6       3.3882      2.00000
      7       3.9367      2.00000
      8       3.9829      2.00000
      9       5.8919      2.00000
     10       5.9326      2.00000
     11       8.1431     -0.00000
     12       8.1872     -0.00000
     13      10.2844     -0.00000
     14      10.3173     -0.00000
     15      10.8786     -0.00000
     16      10.9140     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4679      2.00000
      2      -2.4363      2.00000
      3      -1.7802      2.00000
      4      -1.7476      2.00000
      5       2.3939      2.00000
      6       2.4234      2.00000
      7       2.9890      2.00000
      8       3.0192      2.00000
      9       6.0672      2.00000
     10       6.0922      2.00000
     11       8.3467     -0.00000
     12       8.3740     -0.00000
     13      11.5860     -0.00000
     14      11.6116     -0.00000
     15      11.9879     -0.00000
     16      12.0058     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3343      2.00000
      2      -2.3343      2.00000
      3      -1.6420      2.00000
      4      -1.6420      2.00000
      5       2.0513      2.00000
      6       2.0513      2.00000
      7       2.6441      2.00000
      8       2.6441      2.00000
      9       6.1584      2.00000
     10       6.1584      2.00000
     11       8.4474     -0.00000
     12       8.4474     -0.00000
     13      11.3129     -0.00000
     14      11.3129     -0.00000
     15      12.7703      0.00000
     16      12.7703      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7206      2.00000
      2      -3.0563      2.00000
      3      -2.0749      2.00000
      4      -1.3820      2.00000
      5       4.9721      2.00000
      6       5.2739      2.00000
      7       5.7099      2.00000
      8       5.8416      2.00000
      9       6.0249      2.00000
     10       6.8838      1.85828
     11       7.1187      0.20384
     12       7.3583     -0.03275
     13       7.8777     -0.00000
     14       7.9559     -0.00000
     15       8.4557     -0.00000
     16       8.8654     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6237      2.00000
      2      -2.9583      2.00000
      3      -2.0440      2.00000
      4      -1.3497      2.00000
      5       3.9562      2.00000
      6       4.5378      2.00000
      7       5.0427      2.00000
      8       5.7904      2.00000
      9       6.4405      2.00045
     10       6.4829      2.00130
     11       7.2246     -0.06346
     12       7.3457     -0.03812
     13       8.0063     -0.00000
     14       8.9094     -0.00000
     15       9.4568     -0.00000
     16      10.0846     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3439      2.00000
      2      -2.6749      2.00000
      3      -2.0052      2.00000
      4      -1.3079      2.00000
      5       2.8195      2.00000
      6       3.4092      2.00000
      7       4.3202      2.00000
      8       4.8577      2.00000
      9       5.4308      2.00000
     10       6.4681      2.00091
     11       7.5921     -0.00029
     12       8.5795     -0.00000
     13       9.3608     -0.00000
     14       9.7738     -0.00000
     15      11.2635     -0.00000
     16      11.8702     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9214      2.00000
      2      -2.2457      2.00000
      3      -2.1082      2.00000
      4      -1.4126      2.00000
      5       2.2609      2.00000
      6       2.8545      2.00000
      7       3.1531      2.00000
      8       3.7594      2.00000
      9       5.7080      2.00000
     10       6.3607      2.00005
     11       7.9595     -0.00000
     12       8.6363     -0.00000
     13      10.8264     -0.00000
     14      11.4112     -0.00000
     15      11.5070     -0.00000
     16      12.1982     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4527      2.00000
      2      -2.4527      2.00000
      3      -1.7667      2.00000
      4      -1.7667      2.00000
      5       2.4081      2.00000
      6       2.4081      2.00000
      7       3.0108      2.00000
      8       3.0108      2.00000
      9       6.0810      2.00000
     10       6.0810      2.00000
     11       8.3556     -0.00000
     12       8.3556     -0.00000
     13      11.5916     -0.00000
     14      11.5916     -0.00000
     15      12.0182     -0.00000
     16      12.0182     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2702      2.00000
      2      -3.6059      2.00000
      3      -1.0880      2.00000
      4      -0.3816      2.00000
      5       4.4591      2.00000
      6       4.5901      2.00000
      7       4.9497      2.00000
      8       5.1552      2.00000
      9       5.5086      2.00000
     10       6.7015      2.05237
     11       7.4418     -0.00892
     12       8.6849     -0.00000
     13       8.9801     -0.00000
     14       9.2877     -0.00000
     15       9.6357     -0.00000
     16       9.7001     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1638      2.00000
      2      -3.4989      2.00000
      3      -1.1597      2.00000
      4      -0.4533      2.00000
      5       3.5410      2.00000
      6       4.1234      2.00000
      7       4.5553      2.00000
      8       6.2467      2.00000
      9       6.6300      2.02244
     10       6.7366      2.06645
     11       7.2087     -0.05098
     12       7.5421     -0.00105
     13       7.7753     -0.00000
     14       9.6436     -0.00000
     15      10.5244     -0.00000
     16      11.1426     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8497      2.00000
      2      -3.1827      2.00000
      3      -1.4468      2.00000
      4      -0.7447      2.00000
      5       2.8478      2.00000
      6       3.4383      2.00000
      7       4.8270      2.00000
      8       5.5839      2.00000
      9       6.2792      2.00000
     10       6.8732      1.90082
     11       7.1442      0.09388
     12       7.6860     -0.00002
     13       8.5312     -0.00000
     14       9.4267     -0.00000
     15      11.6091     -0.00000
     16      12.0166     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3467      2.00000
      2      -2.6754      2.00000
      3      -2.0068      2.00000
      4      -1.3165      2.00000
      5       2.8218      2.00000
      6       3.4238      2.00000
      7       4.3242      2.00000
      8       4.8618      2.00000
      9       5.4277      2.00000
     10       6.4730      2.00102
     11       7.5946     -0.00027
     12       8.5751     -0.00000
     13       9.3703     -0.00000
     14       9.7884     -0.00000
     15      11.2993     -0.00000
     16      11.8794     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6993      2.00000
      2      -2.6993      2.00000
      3      -2.0205      2.00000
      4      -2.0205      2.00000
      5       3.3682      2.00000
      6       3.3682      2.00000
      7       3.9751      2.00000
      8       3.9751      2.00000
      9       5.9119      2.00000
     10       5.9119      2.00000
     11       8.1575     -0.00000
     12       8.1575     -0.00000
     13      10.3368     -0.00000
     14      10.3368     -0.00000
     15      10.9117     -0.00000
     16      10.9117     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6057      2.00000
      2      -3.9401      2.00000
      3      -0.2015      2.00000
      4       0.5236      2.00000
      5       4.1370      2.00000
      6       4.1733      2.00000
      7       4.3392      2.00000
      8       4.7374      2.00000
      9       4.9096      2.00000
     10       6.3941      2.00013
     11       8.0549     -0.00000
     12      10.0364     -0.00000
     13      10.1457     -0.00000
     14      10.2416     -0.00000
     15      10.4194     -0.00000
     16      10.6390     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4951      2.00000
      2      -3.8291      2.00000
      3      -0.4649      2.00000
      4       0.2521      2.00000
      5       3.6209      2.00000
      6       4.1997      2.00000
      7       4.2423      2.00000
      8       5.2336      2.00000
      9       5.7775      2.00000
     10       6.4962      2.00177
     11       7.8951     -0.00000
     12       8.6167     -0.00000
     13       9.2458     -0.00000
     14      10.1895     -0.00000
     15      10.6446     -0.00000
     16      11.0117     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1662      2.00000
      2      -3.4988      2.00000
      3      -1.1630      2.00000
      4      -0.4639      2.00000
      5       3.5467      2.00000
      6       4.1414      2.00000
      7       4.5504      2.00000
      8       6.2605      2.00000
      9       6.6366      2.02469
     10       6.7402      2.06749
     11       7.2139     -0.05580
     12       7.5481     -0.00090
     13       7.7835     -0.00000
     14       9.6281     -0.00000
     15      10.5544     -0.00000
     16      11.1447     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6289      2.00000
      2      -2.9588      2.00000
      3      -2.0479      2.00000
      4      -1.3637      2.00000
      5       3.9633      2.00000
      6       4.5650      2.00000
      7       5.0331      2.00000
      8       5.7996      2.00000
      9       6.4466      2.00053
     10       6.4966      2.00179
     11       7.2496     -0.07083
     12       7.3507     -0.03593
     13       8.0261     -0.00000
     14       8.8877     -0.00000
     15       9.4976     -0.00000
     16      10.0916     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9063      2.00000
      2      -2.9063      2.00000
      3      -2.2311      2.00000
      4      -2.2311      2.00000
      5       4.7416      2.00000
      6       4.7416      2.00000
      7       5.2723      2.00000
      8       5.2723      2.00000
      9       5.8339      2.00000
     10       5.8339      2.00000
     11       7.8832     -0.00000
     12       7.8832     -0.00000
     13       8.5212     -0.00000
     14       8.5212     -0.00000
     15       9.0052     -0.00000
     16       9.0052     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.647 -67.096   0.001   0.000  -0.000   0.002   0.000  -0.000
-67.096 115.970  -0.002  -0.000   0.000  -0.004  -0.001   0.000
  0.001  -0.002   9.164  -0.000  -0.000  14.593  -0.000  -0.000
  0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.593  -0.000
 -0.000   0.000  -0.000  -0.000   9.164  -0.000  -0.000  14.593
  0.002  -0.004  14.593  -0.000  -0.000  23.249  -0.000  -0.000
  0.000  -0.001  -0.000  14.593  -0.000  -0.000  23.248  -0.000
 -0.000   0.000  -0.000  -0.000  14.593  -0.000  -0.000  23.249
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.007  -0.004  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.007   0.006   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.004   0.002   2.576   0.001   0.000  -0.646  -0.001   0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.001   2.612   0.000  -0.001  -0.658  -0.000   0.000   0.003   0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000   2.580   0.000   0.000  -0.649   0.004   0.000   0.000   0.000   0.000
  0.001  -0.001  -0.646  -0.001   0.000   0.192   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.001  -0.658   0.000   0.000   0.197   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.649   0.000   0.000   0.193  -0.001   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.004   0.000   0.000  -0.001   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.001   0.003   0.000  -0.000  -0.001   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.005   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0110
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0347
    STRESS:  cpu time    0.1106: real time    0.1107
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.92797    -7.92797    -7.92797
  Ewald    -219.67396  -220.03052  -217.21745     0.00000     0.48627    -0.00000
  Hartree     6.84291     6.78060     7.36439    -0.00000     0.09177    -0.00000
  E(xc)     -79.99272   -79.99526   -80.04512    -0.00000    -0.00234     0.00000
  Local     -95.35562   -94.96824   -98.76797    -0.00000    -0.57726    -0.00000
  n-local   329.93467   329.93259   330.57381    -0.38215     0.04875    -1.88872
  augment   -68.24402   -68.25589   -68.35056    -0.00000    -0.00111     0.00000
  Kinetic   134.11138   134.23871   134.43415     0.76955    -0.04738    -0.07419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30533    -0.22598     0.06329     0.00000    -0.00130     0.00000
  in kB      -4.06709    -3.01010     0.84301     0.00000    -0.01725     0.00000
  external pressure =       -2.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.28
      direct lattice vectors                 reciprocal lattice vectors
     4.409624600  0.000000000  0.000000000     0.226776674  0.000000000  0.000000000
     0.000000000  4.376138259 -0.438852436     0.000000000  0.226181094 -0.023243030
     0.000000000  0.634007447  6.169612980     0.000000000  0.016088550  0.160431415

  length of vectors
     4.409624600  4.398087939  6.202103657     0.226776674  0.227372219  0.161236101


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.343E-13 0.425E+00 0.238E+00   0.149E-14 -.618E+00 -.266E+00   -.217E-18 0.179E+00 0.249E-01   0.933E-15 -.557E-04 -.881E-05
   -.189E-13 -.249E+00 0.280E+00   -.365E-14 0.295E+00 -.316E+00   -.217E-18 -.187E-01 0.249E-01   -.991E-15 -.566E-06 -.195E-04
   -.348E-13 0.249E+00 -.280E+00   0.189E-14 -.295E+00 0.316E+00   0.217E-18 0.187E-01 -.249E-01   0.970E-15 0.566E-06 0.195E-04
   -.187E-13 -.425E+00 -.238E+00   -.260E-15 0.618E+00 0.266E+00   0.217E-18 -.179E+00 -.249E-01   -.943E-15 0.557E-04 0.881E-05
 -----------------------------------------------------------------------------------------------
   -.107E-12 0.155E-05 0.151E-04   -.527E-15 0.111E-15 -.555E-16   0.000E+00 0.278E-16 0.000E+00   -.315E-16 -.369E-11 -.365E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30722      3.74695      4.29942         0.000000     -0.013531     -0.003066
      1.10241      1.54807      4.52308         0.000000      0.027165     -0.011360
      3.30722      3.46207      1.20768         0.000000     -0.027165      0.011360
      1.10241      1.26319      1.43134         0.000000      0.013531      0.003066
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38102057 eV

  energy  without entropy=      -16.38957938  energy(sigma->0) =      -16.38387351
 
 d Force =-0.2865831E-03[-0.347E-03,-0.226E-03]  d Energy = 0.1208357E-03-0.407E-03
 d Force =-0.1057479E-02[-0.129E-02,-0.828E-03]  d Ewald  = 0.2578906E+00-0.259E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0036: real time    0.0036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.2652: real time    4.3400


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0044: real time    0.0069
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8981: real time    0.9024
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9140: real time    0.9209

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.3671934E-03  (-0.9525247E-03)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1817899 magnetization 

 Broyden mixing:
  rms(total) = 0.22832E-02    rms(broyden)= 0.22830E-02
  rms(prec ) = 0.44254E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93331208
  Ewald energy   TEWEN  =      -657.07049889
  -Hartree energ DENC   =       -20.99175386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51962254
  PAW double counting   =      1134.73732284     -919.10872692
  entropy T*S    EENTRO =         0.00837843
  eigenvalues    EBANDS =        37.69404193
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38138755 eV

  energy without entropy =      -16.38976598  energy(sigma->0) =      -16.38418036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9534: real time    0.9543
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9670: real time    0.9772

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.1817589E-04  (-0.3660363E-04)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1815567 magnetization 

 Broyden mixing:
  rms(total) = 0.14192E-02    rms(broyden)= 0.14192E-02
  rms(prec ) = 0.26527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  1.2574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93331208
  Ewald energy   TEWEN  =      -657.07049889
  -Hartree energ DENC   =       -20.98084931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51830314
  PAW double counting   =      1134.95017445     -919.32176415
  entropy T*S    EENTRO =         0.00838276
  eigenvalues    EBANDS =        37.68198109
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38140572 eV

  energy without entropy =      -16.38978848  energy(sigma->0) =      -16.38419997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7120: real time    0.7130
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7256: real time    0.7363

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.7325244E-05  (-0.1232774E-05)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1817922 magnetization 

 Broyden mixing:
  rms(total) = 0.43055E-03    rms(broyden)= 0.43054E-03
  rms(prec ) = 0.81868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  0.9891  2.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93331208
  Ewald energy   TEWEN  =      -657.07049889
  -Hartree energ DENC   =       -20.96971756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51658638
  PAW double counting   =      1135.64353563     -920.01522989
  entropy T*S    EENTRO =         0.00838680
  eigenvalues    EBANDS =        37.66924043
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38139840 eV

  energy without entropy =      -16.38978520  energy(sigma->0) =      -16.38419400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6265: real time    0.6283
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6407: real time    0.6514

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1076215E-06  (-0.3375531E-06)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1819646 magnetization 

 Broyden mixing:
  rms(total) = 0.20545E-03    rms(broyden)= 0.20545E-03
  rms(prec ) = 0.23330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
  1.0556  1.9266  1.9266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93331208
  Ewald energy   TEWEN  =      -657.07049889
  -Hartree energ DENC   =       -20.96488182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51574604
  PAW double counting   =      1135.87854405     -920.25046926
  entropy T*S    EENTRO =         0.00838846
  eigenvalues    EBANDS =        37.66379374
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38139829 eV

  energy without entropy =      -16.38978675  energy(sigma->0) =      -16.38419444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6043: real time    0.6054
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6090: real time    0.6193

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1618901E-07  (-0.3745973E-07)
 number of electron      20.0000008 magnetization 
 augmentation part       -3.1819646 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.93331208
  Ewald energy   TEWEN  =      -657.07049889
  -Hartree energ DENC   =       -20.96504500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.51572848
  PAW double counting   =      1135.71034703     -920.08249397
  entropy T*S    EENTRO =         0.00838829
  eigenvalues    EBANDS =        37.66416123
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38139831 eV

  energy without entropy =      -16.38978660  energy(sigma->0) =      -16.38419440


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8949       2 -85.8952       3 -85.8952       4 -85.8949
 
 
 
 E-fermi :   7.0164     XC(G=0):  -9.5913     alpha+bet :-11.9130


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2862      2.00000
      2      -2.8651      2.00000
      3      -0.3870      2.00000
      4       1.5163      2.00000
      5       2.4710      2.00000
      6       3.5190      2.00000
      7       3.5492      2.00000
      8       5.4080      2.00000
      9       5.4406      2.00000
     10       5.4724      2.00000
     11       9.2476     -0.00000
     12      10.2533     -0.00000
     13      10.2643     -0.00000
     14      10.3612     -0.00000
     15      11.8785     -0.00000
     16      11.9122     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1743      2.00000
      2      -2.7516      2.00000
      3      -0.7837      2.00000
      4       1.6229      2.00000
      5       1.9537      2.00000
      6       3.6870      2.00000
      7       3.7998      2.00000
      8       5.1960      2.00000
      9       5.6124      2.00000
     10       5.8729      2.00000
     11       9.5075     -0.00000
     12       9.6318     -0.00000
     13       9.7140     -0.00000
     14      10.4711     -0.00000
     15      11.5340     -0.00000
     16      11.6765     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8412      2.00000
      2      -2.4124      2.00000
      3      -1.6663      2.00000
      4       0.9264      2.00000
      5       1.9381      2.00000
      6       4.0990      2.00000
      7       4.4240      2.00000
      8       4.6254      2.00000
      9       6.0393      2.00000
     10       6.6994      2.04752
     11       8.1721     -0.00000
     12       8.4238     -0.00000
     13      10.2023     -0.00000
     14      10.7612     -0.00000
     15      10.7959     -0.00000
     16      10.9997     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2947      2.00000
      2      -2.6498      2.00000
      3      -1.8532      2.00000
      4      -0.1399      2.00000
      5       2.4453      2.00000
      6       3.8745      2.00000
      7       4.7766      2.00000
      8       5.2023      2.00000
      9       6.7392      2.06454
     10       6.8536      1.98722
     11       7.2070     -0.03902
     12       7.5963     -0.00032
     13       8.8683     -0.00000
     14       9.6275     -0.00000
     15      11.3162     -0.00000
     16      11.9487     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5521      2.00000
      2      -3.5521      2.00000
      3      -1.0867      2.00000
      4      -1.0867      2.00000
      5       3.1113      2.00000
      6       3.1113      2.00000
      7       5.7026      2.00000
      8       5.7026      2.00000
      9       6.1264      2.00000
     10       6.1264      2.00000
     11       7.6922     -0.00002
     12       7.6922     -0.00002
     13       8.5636     -0.00000
     14       8.5636     -0.00000
     15      11.9946     -0.00000
     16      11.9946     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1739      2.00000
      2      -2.7511      2.00000
      3      -0.7795      2.00000
      4       1.6234      2.00000
      5       1.9596      2.00000
      6       3.6580      2.00000
      7       3.8172      2.00000
      8       5.1984      2.00000
      9       5.5847      2.00000
     10       5.8879      2.00000
     11       9.5151     -0.00000
     12       9.6071     -0.00000
     13       9.7293     -0.00000
     14      10.4715     -0.00000
     15      11.5402     -0.00000
     16      11.6865     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0633      2.00000
      2      -2.6384      2.00000
      3      -1.0417      2.00000
      4       1.6558      2.00000
      5       1.7281      2.00000
      6       3.1030      2.00000
      7       4.7145      2.00000
      8       5.0260      2.00000
      9       5.0728      2.00000
     10       6.8093      2.05686
     11       8.0714     -0.00000
     12      10.1210     -0.00000
     13      10.2377     -0.00000
     14      10.4772     -0.00000
     15      10.5787     -0.00000
     16      11.0833     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7344      2.00000
      2      -2.3023      2.00000
      3      -1.7368      2.00000
      4       0.8661      2.00000
      5       2.0351      2.00000
      6       3.0263      2.00000
      7       4.5510      2.00000
      8       5.0542      2.00000
      9       5.7471      2.00000
     10       6.5934      2.01082
     11       7.9316     -0.00000
     12       8.7820     -0.00000
     13      10.0033     -0.00000
     14      10.7742     -0.00000
     15      10.8929     -0.00000
     16      11.2962     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1974      2.00000
      2      -2.6188      2.00000
      3      -1.7507      2.00000
      4      -0.0960      2.00000
      5       2.5269      2.00000
      6       3.4406      2.00000
      7       3.8791      2.00000
      8       5.2878      2.00000
      9       5.5358      2.00000
     10       6.7606      2.07008
     11       7.4646     -0.00681
     12       8.9225     -0.00000
     13       9.0074     -0.00000
     14      10.9427     -0.00000
     15      11.1487     -0.00000
     16      11.3931     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4755      2.00000
      2      -3.4755      2.00000
      3      -1.0014      2.00000
      4      -1.0014      2.00000
      5       3.1650      2.00000
      6       3.1650      2.00000
      7       4.2202      2.00000
      8       4.2202      2.00000
      9       6.3650      2.00004
     10       6.3650      2.00004
     11       7.8073     -0.00000
     12       7.8073     -0.00000
     13      10.0696     -0.00000
     14      10.0696     -0.00000
     15      11.5171     -0.00000
     16      11.5171     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8394      2.00000
      2      -2.4106      2.00000
      3      -1.6579      2.00000
      4       0.9362      2.00000
      5       1.9398      2.00000
      6       4.0723      2.00000
      7       4.4206      2.00000
      8       4.6311      2.00000
      9       6.0135      2.00000
     10       6.6945      2.04526
     11       8.1669     -0.00000
     12       8.4022     -0.00000
     13      10.1979     -0.00000
     14      10.7389     -0.00000
     15      10.7973     -0.00000
     16      11.0308     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7331      2.00000
      2      -2.3010      2.00000
      3      -1.7309      2.00000
      4       0.8731      2.00000
      5       2.0364      2.00000
      6       3.0159      2.00000
      7       4.5549      2.00000
      8       5.0425      2.00000
      9       5.7356      2.00000
     10       6.5870      2.00965
     11       7.9211     -0.00000
     12       8.7760     -0.00000
     13       9.9865     -0.00000
     14      10.7658     -0.00000
     15      10.8940     -0.00000
     16      11.3194     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4193      2.00000
      2      -2.0198      2.00000
      3      -1.9765      2.00000
      4       0.5826      2.00000
      5       2.3182      2.00000
      6       2.3227      2.00000
      7       4.2989      2.00000
      8       4.3445      2.00000
      9       5.0696      2.00000
     10       7.2233     -0.05666
     11       7.2584     -0.07084
     12       9.4385     -0.00000
     13      10.0992     -0.00000
     14      11.0723     -0.00000
     15      11.1747     -0.00000
     16      12.2233     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9168      2.00000
      2      -2.5795      2.00000
      3      -1.4527      2.00000
      4      -0.0241      2.00000
      5       2.2955      2.00000
      6       2.7586      2.00000
      7       3.7991      2.00000
      8       3.8584      2.00000
      9       4.3579      2.00000
     10       5.9625      2.00000
     11       8.5638     -0.00000
     12       9.9658     -0.00000
     13      10.7436     -0.00000
     14      10.8022     -0.00000
     15      11.1217     -0.00000
     16      11.6198     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2705      2.00000
      2      -3.2705      2.00000
      3      -0.7695      2.00000
      4      -0.7695      2.00000
      5       2.8409      2.00000
      6       2.8409      2.00000
      7       3.3034      2.00000
      8       3.3034      2.00000
      9       4.9607      2.00000
     10       4.9607      2.00000
     11       9.7435     -0.00000
     12       9.7435     -0.00000
     13      10.3409     -0.00000
     14      10.3409     -0.00000
     15      11.9631     -0.00000
     16      11.9631     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2910      2.00000
      2      -2.6411      2.00000
      3      -1.8494      2.00000
      4      -0.1304      2.00000
      5       2.4487      2.00000
      6       3.8813      2.00000
      7       4.7531      2.00000
      8       5.1849      2.00000
      9       6.7164      2.05529
     10       6.8409      2.01461
     11       7.1821      0.00609
     12       7.5780     -0.00052
     13       8.8561     -0.00000
     14       9.6017     -0.00000
     15      11.3189     -0.00000
     16      11.9254     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1942      2.00000
      2      -2.6113      2.00000
      3      -1.7474      2.00000
      4      -0.0877      2.00000
      5       2.5298      2.00000
      6       3.4256      2.00000
      7       3.8849      2.00000
      8       5.2768      2.00000
      9       5.5202      2.00000
     10       6.7381      2.06414
     11       7.4542     -0.00829
     12       8.8977     -0.00000
     13       8.9852     -0.00000
     14      10.9285     -0.00000
     15      11.1240     -0.00000
     16      11.3952     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9149      2.00000
      2      -2.5753      2.00000
      3      -1.4508      2.00000
      4      -0.0193      2.00000
      5       2.2884      2.00000
      6       2.7602      2.00000
      7       3.7942      2.00000
      8       3.8614      2.00000
      9       4.3502      2.00000
     10       5.9576      2.00000
     11       8.5475     -0.00000
     12       9.9596     -0.00000
     13      10.7210     -0.00000
     14      10.7863     -0.00000
     15      11.1165     -0.00000
     16      11.6215     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4936      2.00000
      2      -2.6813      2.00000
      3      -0.9971      2.00000
      4      -0.1075      2.00000
      5       1.7315      2.00000
      6       2.6238      2.00000
      7       3.0967      2.00000
      8       3.7298      2.00000
      9       3.7747      2.00000
     10       4.7483      2.00000
     11       9.4712     -0.00000
     12      10.1303     -0.00000
     13      10.2024     -0.00000
     14      11.8302     -0.00000
     15      11.9369     -0.00000
     16      12.4145     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0261      2.00000
      2      -3.0261      2.00000
      3      -0.4837      2.00000
      4      -0.4837      2.00000
      5       1.8789      2.00000
      6       1.8789      2.00000
      7       3.4569      2.00000
      8       3.4569      2.00000
      9       3.9519      2.00000
     10       3.9519      2.00000
     11       9.5446     -0.00000
     12       9.5446     -0.00000
     13      11.4493     -0.00000
     14      11.4493     -0.00000
     15      12.2807     -0.00000
     16      12.2807     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5692      2.00000
      2      -3.5222      2.00000
      3      -1.1055      2.00000
      4      -1.0543      2.00000
      5       3.0997      2.00000
      6       3.1341      2.00000
      7       5.6556      2.00000
      8       5.7148      2.00000
      9       6.0919      2.00000
     10       6.1103      2.00000
     11       7.6425     -0.00009
     12       7.7075     -0.00001
     13       8.5310     -0.00000
     14       8.5442     -0.00000
     15      11.9761     -0.00000
     16      12.0160     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4923      2.00000
      2      -3.4472      2.00000
      3      -1.0200      2.00000
      4      -0.9705      2.00000
      5       3.1536      2.00000
      6       3.1862      2.00000
      7       4.1850      2.00000
      8       4.2264      2.00000
      9       6.3274      2.00001
     10       6.3739      2.00005
     11       7.7644     -0.00000
     12       7.7971     -0.00000
     13      10.0290     -0.00000
     14      10.0569     -0.00000
     15      11.4853     -0.00000
     16      11.5173     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2859      2.00000
      2      -3.2472      2.00000
      3      -0.7869      2.00000
      4      -0.7436      2.00000
      5       2.8151      2.00000
      6       2.8507      2.00000
      7       3.2932      2.00000
      8       3.3200      2.00000
      9       4.9325      2.00000
     10       4.9725      2.00000
     11       9.7050     -0.00000
     12       9.7308     -0.00000
     13      10.3203     -0.00000
     14      10.3462     -0.00000
     15      11.9278     -0.00000
     16      11.9487     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0369      2.00000
      2      -3.0126      2.00000
      3      -0.4962      2.00000
      4      -0.4681      2.00000
      5       1.8652      2.00000
      6       1.8878      2.00000
      7       3.4501      2.00000
      8       3.4657      2.00000
      9       3.9361      2.00000
     10       3.9625      2.00000
     11       9.5349     -0.00000
     12       9.5501     -0.00000
     13      11.4292     -0.00000
     14      11.4423     -0.00000
     15      12.2729     -0.00000
     16      12.2903     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9082      2.00000
      2      -2.9082      2.00000
      3      -0.3405      2.00000
      4      -0.3405      2.00000
      5       1.5200      2.00000
      6       1.5200      2.00000
      7       3.5231      2.00000
      8       3.5231      2.00000
      9       3.5681      2.00000
     10       3.5681      2.00000
     11       9.2590     -0.00000
     12       9.2590     -0.00000
     13      12.2281     -0.00000
     14      12.2281     -0.00000
     15      12.3352     -0.00000
     16      12.3352     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1414      2.00000
      2      -3.2807      2.00000
      3      -0.2364      2.00000
      4       1.8724      2.00000
      5       2.2676      2.00000
      6       3.6539      2.00000
      7       3.6831      2.00000
      8       5.1767      2.00000
      9       5.2045      2.00000
     10       6.3615      2.00004
     11       8.7585     -0.00000
     12       9.3846     -0.00000
     13      10.3959     -0.00000
     14      10.4064     -0.00000
     15      11.3110     -0.00000
     16      11.9948     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0296      2.00000
      2      -3.1678      2.00000
      3      -0.6345      2.00000
      4       1.4111      2.00000
      5       2.3748      2.00000
      6       3.8215      2.00000
      7       3.9364      2.00000
      8       5.3463      2.00000
      9       5.4609      2.00000
     10       6.2149      2.00000
     11       8.8577     -0.00000
     12       9.6472     -0.00000
     13       9.7918     -0.00000
     14       9.8490     -0.00000
     15      11.2470     -0.00000
     16      11.4725     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6963      2.00000
      2      -2.8308      2.00000
      3      -1.5190      2.00000
      4       0.4450      2.00000
      5       2.6918      2.00000
      6       4.2341      2.00000
      7       4.5624      2.00000
      8       5.3558      2.00000
      9       5.7707      2.00000
     10       6.4600      2.00060
     11       8.3104     -0.00000
     12       8.5310     -0.00000
     13       9.2415     -0.00000
     14       9.9100     -0.00000
     15      10.3833     -0.00000
     16      11.1145     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1496      2.00000
      2      -2.5037      2.00000
      3      -2.2762      2.00000
      4      -0.5886      2.00000
      5       3.2025      2.00000
      6       4.6390      2.00000
      7       4.9135      2.00000
      8       5.3413      2.00000
      9       6.4647      2.00068
     10       6.9911      1.21214
     11       7.2406     -0.06712
     12       7.3402     -0.04439
     13       8.5794     -0.00000
     14       9.2261     -0.00000
     15       9.7437     -0.00000
     16      11.2373     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.4066      2.00000
      2      -3.4066      2.00000
      3      -1.5186      2.00000
      4      -1.5186      2.00000
      5       3.8737      2.00000
      6       3.8737      2.00000
      7       5.8396      2.00000
      8       5.8396      2.00000
      9       6.2642      2.00000
     10       6.2642      2.00000
     11       7.4105     -0.01756
     12       7.4105     -0.01756
     13       8.1678     -0.00000
     14       8.1678     -0.00000
     15      10.4352     -0.00000
     16      10.4352     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0297      2.00000
      2      -3.1659      2.00000
      3      -0.6284      2.00000
      4       1.4109      2.00000
      5       2.3725      2.00000
      6       3.7925      2.00000
      7       3.9518      2.00000
      8       5.3206      2.00000
      9       5.4851      2.00000
     10       6.2175      2.00000
     11       8.8619     -0.00000
     12       9.6582     -0.00000
     13       9.7689     -0.00000
     14       9.8646     -0.00000
     15      11.2470     -0.00000
     16      11.4451     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9190      2.00000
      2      -3.0540      2.00000
      3      -0.8917      2.00000
      4       1.1272      2.00000
      5       2.4775      2.00000
      6       3.2396      2.00000
      7       4.7912      2.00000
      8       4.8479      2.00000
      9       5.8037      2.00000
     10       6.6310      2.02009
     11       8.2023     -0.00000
     12       9.0003     -0.00000
     13       9.9005     -0.00000
     14      10.2523     -0.00000
     15      10.6193     -0.00000
     16      11.5233     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5900      2.00000
      2      -2.7206      2.00000
      3      -1.5889      2.00000
      4       0.3797      2.00000
      5       2.7871      2.00000
      6       3.1656      2.00000
      7       4.7323      2.00000
      8       5.3841      2.00000
      9       5.8793      2.00000
     10       6.7344      2.06278
     11       7.6517     -0.00007
     12       8.4389     -0.00000
     13       9.3000     -0.00000
     14      10.1529     -0.00000
     15      11.3291     -0.00000
     16      11.4116     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0528      2.00000
      2      -2.4726      2.00000
      3      -2.1744      2.00000
      4      -0.5493      2.00000
      5       3.2828      2.00000
      6       3.5819      2.00000
      7       4.6243      2.00000
      8       5.2653      2.00000
      9       5.4304      2.00000
     10       6.8911      1.86321
     11       7.1291      0.19428
     12       8.6781     -0.00000
     13       9.0364     -0.00000
     14       9.8455     -0.00000
     15      10.8034     -0.00000
     16      11.2516     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3303      2.00000
      2      -3.3303      2.00000
      3      -1.4355      2.00000
      4      -1.4355      2.00000
      5       3.9253      2.00000
      6       3.9253      2.00000
      7       4.3629      2.00000
      8       4.3629      2.00000
      9       6.0470      2.00000
     10       6.0470      2.00000
     11       7.9350     -0.00000
     12       7.9350     -0.00000
     13       9.7180     -0.00000
     14       9.7180     -0.00000
     15      10.5002     -0.00000
     16      10.5002     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6957      2.00000
      2      -2.8262      2.00000
      3      -1.5080      2.00000
      4       0.4477      2.00000
      5       2.6881      2.00000
      6       4.2066      2.00000
      7       4.5566      2.00000
      8       5.3756      2.00000
      9       5.7469      2.00000
     10       6.4563      2.00055
     11       8.3088     -0.00000
     12       8.5128     -0.00000
     13       9.2536     -0.00000
     14       9.8983     -0.00000
     15      10.3521     -0.00000
     16      11.1395     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5893      2.00000
      2      -2.7178      2.00000
      3      -1.5813      2.00000
      4       0.3816      2.00000
      5       2.7856      2.00000
      6       3.1522      2.00000
      7       4.7338      2.00000
      8       5.3879      2.00000
      9       5.8694      2.00000
     10       6.7274      2.06004
     11       7.6386     -0.00010
     12       8.4340     -0.00000
     13       9.3047     -0.00000
     14      10.1448     -0.00000
     15      11.3131     -0.00000
     16      11.4272     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2752      2.00000
      2      -2.3973      2.00000
      3      -1.8712      2.00000
      4       0.0948      2.00000
      5       2.4605      2.00000
      6       3.0703      2.00000
      7       4.0489      2.00000
      8       5.1248      2.00000
      9       5.2119      2.00000
     10       6.9202      1.71932
     11       7.3522     -0.03893
     12       9.1376     -0.00000
     13       9.6018     -0.00000
     14      10.6633     -0.00000
     15      11.2151     -0.00000
     16      11.7474     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7722      2.00000
      2      -2.4326      2.00000
      3      -1.8816      2.00000
      4      -0.4901      2.00000
      5       2.4355      2.00000
      6       3.5142      2.00000
      7       3.9418      2.00000
      8       4.0310      2.00000
      9       4.6858      2.00000
     10       5.6393      2.00000
     11       8.6852     -0.00000
     12      10.0454     -0.00000
     13      10.4143     -0.00000
     14      10.6244     -0.00000
     15      10.9005     -0.00000
     16      11.2688     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1251      2.00000
      2      -3.1251      2.00000
      3      -1.2129      2.00000
      4      -1.2129      2.00000
      5       2.9824      2.00000
      6       2.9824      2.00000
      7       4.0463      2.00000
      8       4.0463      2.00000
      9       4.6801      2.00000
     10       4.6801      2.00000
     11       9.8409     -0.00000
     12       9.8409     -0.00000
     13      10.6787     -0.00000
     14      10.6787     -0.00000
     15      10.9326     -0.00000
     16      10.9326     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1476      2.00000
      2      -2.4925      2.00000
      3      -2.2683      2.00000
      4      -0.5857      2.00000
      5       3.1981      2.00000
      6       4.6581      2.00000
      7       4.8874      2.00000
      8       5.3223      2.00000
      9       6.4453      2.00041
     10       6.9816      1.28987
     11       7.2271     -0.05961
     12       7.3184     -0.05442
     13       8.5613     -0.00000
     14       9.1913     -0.00000
     15       9.7625     -0.00000
     16      11.2239     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0507      2.00000
      2      -2.4626      2.00000
      3      -2.1682      2.00000
      4      -0.5474      2.00000
      5       3.2805      2.00000
      6       3.5619      2.00000
      7       4.6450      2.00000
      8       5.2558      2.00000
      9       5.4183      2.00000
     10       6.8708      1.93859
     11       7.1209      0.23571
     12       8.6516     -0.00000
     13       9.0189     -0.00000
     14       9.8595     -0.00000
     15      10.7604     -0.00000
     16      11.2377     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7710      2.00000
      2      -2.4267      2.00000
      3      -1.8783      2.00000
      4      -0.4899      2.00000
      5       2.4254      2.00000
      6       3.5132      2.00000
      7       3.9363      2.00000
      8       4.0352      2.00000
      9       4.6903      2.00000
     10       5.6356      2.00000
     11       8.6705     -0.00000
     12      10.0499     -0.00000
     13      10.3953     -0.00000
     14      10.6073     -0.00000
     15      10.8870     -0.00000
     16      11.2579     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3488      2.00000
      2      -2.5336      2.00000
      3      -1.4373      2.00000
      4      -0.5821      2.00000
      5       1.8695      2.00000
      6       2.7650      2.00000
      7       3.4742      2.00000
      8       3.8366      2.00000
      9       4.4665      2.00000
     10       4.5489      2.00000
     11      10.0511     -0.00000
     12      10.2824     -0.00000
     13      10.4095     -0.00000
     14      10.7455     -0.00000
     15      11.1765     -0.00000
     16      11.9746     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8800      2.00000
      2      -2.8800      2.00000
      3      -0.9430      2.00000
      4      -0.9430      2.00000
      5       2.0187      2.00000
      6       2.0187      2.00000
      7       3.6248      2.00000
      8       3.6248      2.00000
      9       4.2770      2.00000
     10       4.2770      2.00000
     11      10.1356     -0.00000
     12      10.1356     -0.00000
     13      10.7767     -0.00000
     14      10.7767     -0.00000
     15      11.6258     -0.00000
     16      11.6258     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4238      2.00000
      2      -3.3766      2.00000
      3      -1.5373      2.00000
      4      -1.4865      2.00000
      5       3.8588      2.00000
      6       3.8999      2.00000
      7       5.7923      2.00000
      8       5.8519      2.00000
      9       6.2296      2.00000
     10       6.2485      2.00000
     11       7.3611     -0.03507
     12       7.4254     -0.01380
     13       8.1315     -0.00000
     14       8.1519     -0.00000
     15      10.4137     -0.00000
     16      10.4678     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3468      2.00000
      2      -3.3014      2.00000
      3      -1.4550      2.00000
      4      -1.4059      2.00000
      5       3.9126      2.00000
      6       3.9518      2.00000
      7       4.3238      2.00000
      8       4.3654      2.00000
      9       6.0175      2.00000
     10       6.0634      2.00000
     11       7.8969     -0.00000
     12       7.9298     -0.00000
     13       9.6635     -0.00000
     14       9.6964     -0.00000
     15      10.4766     -0.00000
     16      10.5283     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1400      2.00000
      2      -3.1010      2.00000
      3      -1.2316      2.00000
      4      -1.1890      2.00000
      5       2.9534      2.00000
      6       2.9893      2.00000
      7       4.0379      2.00000
      8       4.0707      2.00000
      9       4.6578      2.00000
     10       4.6944      2.00000
     11       9.8085     -0.00000
     12       9.8327     -0.00000
     13      10.6540     -0.00000
     14      10.6961     -0.00000
     15      10.8981     -0.00000
     16      10.9299     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8903      2.00000
      2      -2.8658      2.00000
      3      -0.9565      2.00000
      4      -0.9292      2.00000
      5       2.0030      2.00000
      6       2.0259      2.00000
      7       3.6162      2.00000
      8       3.6405      2.00000
      9       4.2703      2.00000
     10       4.2850      2.00000
     11      10.1175     -0.00000
     12      10.1356     -0.00000
     13      10.7618     -0.00000
     14      10.7834     -0.00000
     15      11.6108     -0.00000
     16      11.6240     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7612      2.00000
      2      -2.7612      2.00000
      3      -0.8110      2.00000
      4      -0.8110      2.00000
      5       1.6576      2.00000
      6       1.6576      2.00000
      7       3.2675      2.00000
      8       3.2675      2.00000
      9       4.3379      2.00000
     10       4.3379      2.00000
     11       9.8404     -0.00000
     12       9.8404     -0.00000
     13      10.8708     -0.00000
     14      10.8708     -0.00000
     15      12.3746     -0.00000
     16      12.3746     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1442      2.00000
      2      -2.4975      2.00000
      3      -2.2766      2.00000
      4      -0.5731      2.00000
      5       3.2138      2.00000
      6       4.6349      2.00000
      7       4.8911      2.00000
      8       5.3263      2.00000
      9       6.4383      2.00034
     10       6.9755      1.33862
     11       7.2177     -0.05151
     12       7.3128     -0.05692
     13       8.5733     -0.00000
     14       9.2080     -0.00000
     15       9.7320     -0.00000
     16      11.2646     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0474      2.00000
      2      -2.4673      2.00000
      3      -2.1764      2.00000
      4      -0.5356      2.00000
      5       3.2958      2.00000
      6       3.5650      2.00000
      7       4.6206      2.00000
      8       5.2532      2.00000
      9       5.4123      2.00000
     10       6.8756      1.92250
     11       7.1341      0.17068
     12       8.6401     -0.00000
     13       9.0144     -0.00000
     14       9.8287     -0.00000
     15      10.7751     -0.00000
     16      11.2741     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7680      2.00000
      2      -2.4302      2.00000
      3      -1.8858      2.00000
      4      -0.4811      2.00000
      5       2.4268      2.00000
      6       3.5275      2.00000
      7       3.9308      2.00000
      8       4.0274      2.00000
      9       4.6802      2.00000
     10       5.6471      2.00000
     11       8.6761     -0.00000
     12      10.0267     -0.00000
     13      10.3843     -0.00000
     14      10.6081     -0.00000
     15      10.8795     -0.00000
     16      11.2864     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3464      2.00000
      2      -2.5348      2.00000
      3      -1.4434      2.00000
      4      -0.5790      2.00000
      5       1.8684      2.00000
      6       2.7599      2.00000
      7       3.4764      2.00000
      8       3.8520      2.00000
      9       4.4718      2.00000
     10       4.5435      2.00000
     11      10.0462     -0.00000
     12      10.2869     -0.00000
     13      10.3910     -0.00000
     14      10.7245     -0.00000
     15      11.1900     -0.00000
     16      11.9763     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8789      2.00000
      2      -2.8789      2.00000
      3      -0.9458      2.00000
      4      -0.9458      2.00000
      5       2.0151      2.00000
      6       2.0151      2.00000
      7       3.6367      2.00000
      8       3.6367      2.00000
      9       4.2764      2.00000
     10       4.2764      2.00000
     11      10.1220     -0.00000
     12      10.1220     -0.00000
     13      10.7669     -0.00000
     14      10.7669     -0.00000
     15      11.6356     -0.00000
     16      11.6356     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6934      2.00000
      2      -2.8318      2.00000
      3      -1.5131      2.00000
      4       0.4610      2.00000
      5       2.6989      2.00000
      6       4.2091      2.00000
      7       4.5604      2.00000
      8       5.3481      2.00000
      9       5.7423      2.00000
     10       6.4546      2.00052
     11       8.3019     -0.00000
     12       8.5089     -0.00000
     13       9.2295     -0.00000
     14       9.9122     -0.00000
     15      10.3705     -0.00000
     16      11.1500     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5870      2.00000
      2      -2.7234      2.00000
      3      -1.5856      2.00000
      4       0.3930      2.00000
      5       2.7962      2.00000
      6       3.1530      2.00000
      7       4.7268      2.00000
      8       5.3739      2.00000
      9       5.8740      2.00000
     10       6.7204      2.05707
     11       7.6293     -0.00013
     12       8.4503     -0.00000
     13       9.2862     -0.00000
     14      10.1374     -0.00000
     15      11.3141     -0.00000
     16      11.4376     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2731      2.00000
      2      -2.4025      2.00000
      3      -1.8734      2.00000
      4       0.1006      2.00000
      5       2.4586      2.00000
      6       3.0803      2.00000
      7       4.0528      2.00000
      8       5.1143      2.00000
      9       5.2048      2.00000
     10       6.9359      1.62417
     11       7.3591     -0.03594
     12       9.1225     -0.00000
     13       9.5832     -0.00000
     14      10.6544     -0.00000
     15      11.2169     -0.00000
     16      11.7656     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7704      2.00000
      2      -2.4326      2.00000
      3      -1.8862      2.00000
      4      -0.4900      2.00000
      5       2.4309      2.00000
      6       3.5232      2.00000
      7       3.9351      2.00000
      8       4.0452      2.00000
      9       4.6797      2.00000
     10       5.6532      2.00000
     11       8.6935     -0.00000
     12      10.0287     -0.00000
     13      10.3964     -0.00000
     14      10.6041     -0.00000
     15      10.9109     -0.00000
     16      11.2706     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1238      2.00000
      2      -3.1238      2.00000
      3      -1.2160      2.00000
      4      -1.2160      2.00000
      5       2.9762      2.00000
      6       2.9762      2.00000
      7       4.0569      2.00000
      8       4.0569      2.00000
      9       4.6872      2.00000
     10       4.6872      2.00000
     11       9.8474     -0.00000
     12       9.8474     -0.00000
     13      10.6733     -0.00000
     14      10.6733     -0.00000
     15      10.9079     -0.00000
     16      10.9079     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0285      2.00000
      2      -3.1687      2.00000
      3      -0.6321      2.00000
      4       1.4215      2.00000
      5       2.3780      2.00000
      6       3.7938      2.00000
      7       3.9543      2.00000
      8       5.3183      2.00000
      9       5.4647      2.00000
     10       6.2185      2.00000
     11       8.8540     -0.00000
     12       9.6518     -0.00000
     13       9.7614     -0.00000
     14       9.8682     -0.00000
     15      11.2599     -0.00000
     16      11.4583     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9179      2.00000
      2      -3.0568      2.00000
      3      -0.8943      2.00000
      4       1.1345      2.00000
      5       2.4829      2.00000
      6       3.2376      2.00000
      7       4.7952      2.00000
      8       4.8531      2.00000
      9       5.7858      2.00000
     10       6.6276      2.01907
     11       8.1957     -0.00000
     12       8.9883     -0.00000
     13       9.9187     -0.00000
     14      10.2571     -0.00000
     15      10.6203     -0.00000
     16      11.5184     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5889      2.00000
      2      -2.7233      2.00000
      3      -1.5897      2.00000
      4       0.3818      2.00000
      5       2.7922      2.00000
      6       3.1604      2.00000
      7       4.7480      2.00000
      8       5.3729      2.00000
      9       5.8867      2.00000
     10       6.7263      2.05956
     11       7.6375     -0.00010
     12       8.4576     -0.00000
     13       9.2888     -0.00000
     14      10.1628     -0.00000
     15      11.3103     -0.00000
     16      11.4141     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0518      2.00000
      2      -2.4723      2.00000
      3      -2.1768      2.00000
      4      -0.5499      2.00000
      5       3.2875      2.00000
      6       3.5749      2.00000
      7       4.6312      2.00000
      8       5.2728      2.00000
      9       5.4222      2.00000
     10       6.9002      1.82289
     11       7.1470      0.11538
     12       8.6586     -0.00000
     13       9.0439     -0.00000
     14       9.8398     -0.00000
     15      10.7811     -0.00000
     16      11.2507     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3295      2.00000
      2      -3.3295      2.00000
      3      -1.4374      2.00000
      4      -1.4374      2.00000
      5       3.9292      2.00000
      6       3.9292      2.00000
      7       4.3552      2.00000
      8       4.3552      2.00000
      9       6.0626      2.00000
     10       6.0626      2.00000
     11       7.9445     -0.00000
     12       7.9445     -0.00000
     13       9.6959     -0.00000
     14       9.6959     -0.00000
     15      10.4949     -0.00000
     16      10.4949     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7159      2.00000
      2      -4.0489      2.00000
      3       0.2130      2.00000
      4       0.9456      2.00000
      5       4.0282      2.00000
      6       4.0394      2.00000
      7       4.0681      2.00000
      8       4.6040      2.00000
      9       4.6324      2.00000
     10       6.2930      2.00000
     11       8.3131     -0.00000
     12       9.7928     -0.00000
     13      10.4575     -0.00000
     14      10.6528     -0.00000
     15      10.8007     -0.00000
     16      10.8111     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.6039      2.00000
      2      -3.9366      2.00000
      3      -0.1907      2.00000
      4       0.5260      2.00000
      5       4.1358      2.00000
      6       4.2070      2.00000
      7       4.3276      2.00000
      8       4.7725      2.00000
      9       4.9040      2.00000
     10       6.3997      2.00012
     11       8.0706     -0.00000
     12      10.0467     -0.00000
     13      10.1992     -0.00000
     14      10.2240     -0.00000
     15      10.4131     -0.00000
     16      10.6378     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2703      2.00000
      2      -3.6019      2.00000
      3      -1.0830      2.00000
      4      -0.3877      2.00000
      5       4.4536      2.00000
      6       4.6213      2.00000
      7       4.9592      2.00000
      8       5.1908      2.00000
      9       5.5263      2.00000
     10       6.7104      2.05257
     11       7.4577     -0.00776
     12       8.7072     -0.00000
     13       9.0230     -0.00000
     14       9.2963     -0.00000
     15       9.6624     -0.00000
     16       9.6843     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7227      2.00000
      2      -3.0521      2.00000
      3      -2.0725      2.00000
      4      -1.3905      2.00000
      5       4.9626      2.00000
      6       5.3015      2.00000
      7       5.7333      2.00000
      8       5.8772      2.00000
      9       6.0489      2.00000
     10       6.9082      1.78367
     11       7.1329      0.17630
     12       7.3859     -0.02536
     13       7.9198     -0.00000
     14       7.9718     -0.00000
     15       8.4845     -0.00000
     16       8.8459     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9782      2.00000
      2      -2.9782      2.00000
      3      -2.3036      2.00000
      4      -2.3036      2.00000
      5       5.6088      2.00000
      6       5.6088      2.00000
      7       6.2323      2.00000
      8       6.2323      2.00000
      9       6.6215      2.01733
     10       6.6215      2.01733
     11       6.8132      2.05347
     12       6.8132      2.05347
     13       7.4612     -0.00726
     14       7.4612     -0.00726
     15       8.0568     -0.00000
     16       8.0568     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6046      2.00000
      2      -3.9346      2.00000
      3      -0.1828      2.00000
      4       0.5254      2.00000
      5       4.1322      2.00000
      6       4.1780      2.00000
      7       4.3413      2.00000
      8       4.7464      2.00000
      9       4.9241      2.00000
     10       6.4049      2.00013
     11       8.0821     -0.00000
     12      10.0612     -0.00000
     13      10.1724     -0.00000
     14      10.2372     -0.00000
     15      10.4087     -0.00000
     16      10.6374     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4938      2.00000
      2      -3.8235      2.00000
      3      -0.4487      2.00000
      4       0.2562      2.00000
      5       3.6297      2.00000
      6       4.2000      2.00000
      7       4.2377      2.00000
      8       5.2331      2.00000
      9       5.7995      2.00000
     10       6.5068      2.00187
     11       7.9182     -0.00000
     12       8.6445     -0.00000
     13       9.2376     -0.00000
     14      10.1808     -0.00000
     15      10.6445     -0.00000
     16      11.0245     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1643      2.00000
      2      -3.4928      2.00000
      3      -1.1519      2.00000
      4      -0.4569      2.00000
      5       3.5613      2.00000
      6       4.1336      2.00000
      7       4.5468      2.00000
      8       6.2573      2.00000
      9       6.6622      2.03112
     10       6.7503      2.06795
     11       7.2409     -0.06720
     12       7.5662     -0.00071
     13       7.7722     -0.00000
     14       9.6286     -0.00000
     15      10.5533     -0.00000
     16      11.1789     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6260      2.00000
      2      -2.9522      2.00000
      3      -2.0407      2.00000
      4      -1.3559      2.00000
      5       3.9820      2.00000
      6       4.5535      2.00000
      7       5.0312      2.00000
      8       5.8221      2.00000
      9       6.4562      2.00054
     10       6.4842      2.00110
     11       7.2451     -0.06866
     12       7.3632     -0.03419
     13       8.0575     -0.00000
     14       8.8934     -0.00000
     15       9.4915     -0.00000
     16      10.1287     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9017      2.00000
      2      -2.9017      2.00000
      3      -2.2238      2.00000
      4      -2.2238      2.00000
      5       4.7634      2.00000
      6       4.7634      2.00000
      7       5.2610      2.00000
      8       5.2610      2.00000
      9       5.8341      2.00000
     10       5.8341      2.00000
     11       7.8920     -0.00000
     12       7.8920     -0.00000
     13       8.5158     -0.00000
     14       8.5158     -0.00000
     15       9.0411     -0.00000
     16       9.0411     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2707      2.00000
      2      -3.5971      2.00000
      3      -1.0696      2.00000
      4      -0.3857      2.00000
      5       4.4473      2.00000
      6       4.5931      2.00000
      7       4.9520      2.00000
      8       5.1675      2.00000
      9       5.5294      2.00000
     10       6.7211      2.05735
     11       7.4768     -0.00536
     12       8.7088     -0.00000
     13       9.0094     -0.00000
     14       9.2831     -0.00000
     15       9.6300     -0.00000
     16       9.6716     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1641      2.00000
      2      -3.4900      2.00000
      3      -1.1426      2.00000
      4      -0.4554      2.00000
      5       3.5450      2.00000
      6       4.1311      2.00000
      7       4.5440      2.00000
      8       6.2484      2.00000
      9       6.6562      2.02876
     10       6.7540      2.06882
     11       7.2358     -0.06496
     12       7.5718     -0.00062
     13       7.7671     -0.00000
     14       9.6201     -0.00000
     15      10.5500     -0.00000
     16      11.1444     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8492      2.00000
      2      -3.1735      2.00000
      3      -1.4335      2.00000
      4      -0.7417      2.00000
      5       2.8554      2.00000
      6       3.4374      2.00000
      7       4.8175      2.00000
      8       5.6044      2.00000
      9       6.2703      2.00000
     10       6.8948      1.84742
     11       7.1648      0.05267
     12       7.6867     -0.00002
     13       8.5611     -0.00000
     14       9.4161     -0.00000
     15      11.6227     -0.00000
     16      12.0364     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3448      2.00000
      2      -2.6660      2.00000
      3      -1.9986      2.00000
      4      -1.3090      2.00000
      5       2.8343      2.00000
      6       3.4163      2.00000
      7       4.3438      2.00000
      8       4.8507      2.00000
      9       5.4216      2.00000
     10       6.4822      2.00104
     11       7.6130     -0.00021
     12       8.5804     -0.00000
     13       9.3663     -0.00000
     14       9.8243     -0.00000
     15      11.2986     -0.00000
     16      11.9151     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6950      2.00000
      2      -2.6950      2.00000
      3      -2.0113      2.00000
      4      -2.0113      2.00000
      5       3.3847      2.00000
      6       3.3847      2.00000
      7       3.9647      2.00000
      8       3.9647      2.00000
      9       5.9115      2.00000
     10       5.9115      2.00000
     11       8.1717     -0.00000
     12       8.1717     -0.00000
     13      10.3322     -0.00000
     14      10.3322     -0.00000
     15      10.9501     -0.00000
     16      10.9501     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7223      2.00000
      2      -3.0439      2.00000
      3      -2.0589      2.00000
      4      -1.3882      2.00000
      5       4.9545      2.00000
      6       5.2756      2.00000
      7       5.7119      2.00000
      8       5.8576      2.00000
      9       6.0550      2.00000
     10       6.9141      1.75292
     11       7.1426      0.13334
     12       7.3791     -0.02785
     13       7.9098     -0.00000
     14       7.9516     -0.00000
     15       8.4498     -0.00000
     16       8.8324     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6250      2.00000
      2      -2.9460      2.00000
      3      -2.0284      2.00000
      4      -1.3547      2.00000
      5       3.9574      2.00000
      6       4.5522      2.00000
      7       5.0262      2.00000
      8       5.8095      2.00000
      9       6.4736      2.00084
     10       6.4764      2.00090
     11       7.2279     -0.06024
     12       7.3746     -0.02957
     13       8.0321     -0.00000
     14       8.8796     -0.00000
     15       9.4836     -0.00000
     16      10.0826     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3441      2.00000
      2      -2.6626      2.00000
      3      -1.9911      2.00000
      4      -1.3092      2.00000
      5       2.8215      2.00000
      6       3.4171      2.00000
      7       4.3378      2.00000
      8       4.8476      2.00000
      9       5.4189      2.00000
     10       6.4946      2.00140
     11       7.6193     -0.00017
     12       8.5717     -0.00000
     13       9.3513     -0.00000
     14       9.8050     -0.00000
     15      11.2894     -0.00000
     16      11.8761     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9195      2.00000
      2      -2.2339      2.00000
      3      -2.0979      2.00000
      4      -1.4080      2.00000
      5       2.2661      2.00000
      6       2.8548      2.00000
      7       3.1674      2.00000
      8       3.7513      2.00000
      9       5.6997      2.00000
     10       6.3751      2.00006
     11       7.9819     -0.00000
     12       8.6345     -0.00000
     13      10.8267     -0.00000
     14      11.4470     -0.00000
     15      11.5186     -0.00000
     16      12.2345     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4472      2.00000
      2      -2.4472      2.00000
      3      -1.7570      2.00000
      4      -1.7570      2.00000
      5       2.4182      2.00000
      6       2.4182      2.00000
      7       3.0052      2.00000
      8       3.0052      2.00000
      9       6.0822      2.00000
     10       6.0822      2.00000
     11       8.3685     -0.00000
     12       8.3685     -0.00000
     13      11.6171     -0.00000
     14      11.6171     -0.00000
     15      12.0215     -0.00000
     16      12.0215     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9958      2.00000
      2      -2.9477      2.00000
      3      -2.3218      2.00000
      4      -2.2724      2.00000
      5       5.5914      2.00000
      6       5.6368      2.00000
      7       6.1841      2.00000
      8       6.2448      2.00000
      9       6.5910      2.01037
     10       6.6083      2.01399
     11       6.7633      2.07042
     12       6.8257      2.03919
     13       7.4247     -0.01395
     14       7.4467     -0.00951
     15       8.0354     -0.00000
     16       8.0865     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9183      2.00000
      2      -2.8720      2.00000
      3      -2.2427      2.00000
      4      -2.1951      2.00000
      5       4.7203      2.00000
      6       4.7626      2.00000
      7       5.2446      2.00000
      8       5.2745      2.00000
      9       5.8239      2.00000
     10       5.8532      2.00000
     11       7.8740     -0.00000
     12       7.9024     -0.00000
     13       8.4917     -0.00000
     14       8.5176     -0.00000
     15       8.9844     -0.00000
     16       9.0191     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.7097      2.00000
      2      -2.6700      2.00000
      3      -2.0295      2.00000
      4      -1.9885      2.00000
      5       3.3525      2.00000
      6       3.3891      2.00000
      7       3.9464      2.00000
      8       3.9834      2.00000
      9       5.9001      2.00000
     10       5.9360      2.00000
     11       8.1501     -0.00000
     12       8.1898     -0.00000
     13      10.3027     -0.00000
     14      10.3303     -0.00000
     15      10.8965     -0.00000
     16      10.9265     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4573      2.00000
      2      -2.4323      2.00000
      3      -1.7700      2.00000
      4      -1.7441      2.00000
      5       2.4007      2.00000
      6       2.4241      2.00000
      7       2.9953      2.00000
      8       3.0195      2.00000
      9       6.0751      2.00000
     10       6.0971      2.00000
     11       8.3534     -0.00000
     12       8.3780     -0.00000
     13      11.5921     -0.00000
     14      11.6144     -0.00000
     15      12.0070     -0.00000
     16      12.0231     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3263      2.00000
      2      -2.3263      2.00000
      3      -1.6345      2.00000
      4      -1.6345      2.00000
      5       2.0543      2.00000
      6       2.0543      2.00000
      7       2.6464      2.00000
      8       2.6464      2.00000
      9       6.1651      2.00000
     10       6.1651      2.00000
     11       8.4531     -0.00000
     12       8.4531     -0.00000
     13      11.3167     -0.00000
     14      11.3167     -0.00000
     15      12.7897      0.00000
     16      12.7897      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7157      2.00000
      2      -3.0528      2.00000
      3      -2.0686      2.00000
      4      -1.3750      2.00000
      5       4.9777      2.00000
      6       5.2826      2.00000
      7       5.7212      2.00000
      8       5.8489      2.00000
      9       6.0317      2.00000
     10       6.8911      1.86310
     11       7.1221      0.22924
     12       7.3676     -0.03235
     13       7.8879     -0.00000
     14       7.9662     -0.00000
     15       8.4690     -0.00000
     16       8.8732     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6186      2.00000
      2      -2.9546      2.00000
      3      -2.0374      2.00000
      4      -1.3424      2.00000
      5       3.9633      2.00000
      6       4.5436      2.00000
      7       5.0486      2.00000
      8       5.7985      2.00000
      9       6.4460      2.00042
     10       6.4922      2.00132
     11       7.2368     -0.06545
     12       7.3474     -0.04109
     13       8.0173     -0.00000
     14       8.9174     -0.00000
     15       9.4700     -0.00000
     16      10.0991     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3382      2.00000
      2      -2.6706      2.00000
      3      -1.9978      2.00000
      4      -1.3001      2.00000
      5       2.8242      2.00000
      6       3.4130      2.00000
      7       4.3267      2.00000
      8       4.8646      2.00000
      9       5.4372      2.00000
     10       6.4738      2.00085
     11       7.5945     -0.00034
     12       8.5887     -0.00000
     13       9.3745     -0.00000
     14       9.7870     -0.00000
     15      11.2796     -0.00000
     16      11.8872     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9149      2.00000
      2      -2.2403      2.00000
      3      -2.1002      2.00000
      4      -1.4048      2.00000
      5       2.2640      2.00000
      6       2.8574      2.00000
      7       3.1577      2.00000
      8       3.7647      2.00000
      9       5.7144      2.00000
     10       6.3672      2.00004
     11       7.9630     -0.00000
     12       8.6429     -0.00000
     13      10.8438     -0.00000
     14      11.4263     -0.00000
     15      11.5106     -0.00000
     16      12.2018     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4451      2.00000
      2      -2.4451      2.00000
      3      -1.7599      2.00000
      4      -1.7599      2.00000
      5       2.4114      2.00000
      6       2.4114      2.00000
      7       3.0145      2.00000
      8       3.0145      2.00000
      9       6.0878      2.00000
     10       6.0878      2.00000
     11       8.3606     -0.00000
     12       8.3606     -0.00000
     13      11.5946     -0.00000
     14      11.5946     -0.00000
     15      12.0366     -0.00000
     16      12.0366     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2663      2.00000
      2      -3.6031      2.00000
      3      -1.0794      2.00000
      4      -0.3722      2.00000
      5       4.4634      2.00000
      6       4.5977      2.00000
      7       4.9593      2.00000
      8       5.1617      2.00000
      9       5.5165      2.00000
     10       6.7028      2.04910
     11       7.4488     -0.00916
     12       8.6958     -0.00000
     13       8.9930     -0.00000
     14       9.2997     -0.00000
     15       9.6504     -0.00000
     16       9.7095     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1597      2.00000
      2      -3.4959      2.00000
      3      -1.1509      2.00000
      4      -0.4439      2.00000
      5       3.5467      2.00000
      6       4.1284      2.00000
      7       4.5598      2.00000
      8       6.2582      2.00000
      9       6.6384      2.02242
     10       6.7395      2.06463
     11       7.2169     -0.05071
     12       7.5505     -0.00105
     13       7.7860     -0.00000
     14       9.6530     -0.00000
     15      10.5391     -0.00000
     16      11.1584     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8451      2.00000
      2      -3.1792      2.00000
      3      -1.4378      2.00000
      4      -0.7357      2.00000
      5       2.8517      2.00000
      6       3.4422      2.00000
      7       4.8321      2.00000
      8       5.5915      2.00000
      9       6.2886      2.00000
     10       6.8804      1.90553
     11       7.1461      0.11909
     12       7.6988     -0.00002
     13       8.5427     -0.00000
     14       9.4355     -0.00000
     15      11.6260     -0.00000
     16      12.0211     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3412      2.00000
      2      -2.6709      2.00000
      3      -1.9987      2.00000
      4      -1.3089      2.00000
      5       2.8255      2.00000
      6       3.4281      2.00000
      7       4.3305      2.00000
      8       4.8687      2.00000
      9       5.4336      2.00000
     10       6.4800      2.00099
     11       7.5974     -0.00031
     12       8.5832     -0.00000
     13       9.3833     -0.00000
     14       9.8006     -0.00000
     15      11.3160     -0.00000
     16      11.8933     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6925      2.00000
      2      -2.6925      2.00000
      3      -2.0146      2.00000
      4      -2.0146      2.00000
      5       3.3729      2.00000
      6       3.3729      2.00000
      7       3.9808      2.00000
      8       3.9808      2.00000
      9       5.9182      2.00000
     10       5.9182      2.00000
     11       8.1619     -0.00000
     12       8.1619     -0.00000
     13      10.3525     -0.00000
     14      10.3525     -0.00000
     15      10.9244     -0.00000
     16      10.9244     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.6024      2.00000
      2      -3.9377      2.00000
      3      -0.1900      2.00000
      4       0.5356      2.00000
      5       4.1404      2.00000
      6       4.1803      2.00000
      7       4.3464      2.00000
      8       4.7435      2.00000
      9       4.9157      2.00000
     10       6.3954      2.00010
     11       8.0640     -0.00000
     12      10.0492     -0.00000
     13      10.1647     -0.00000
     14      10.2449     -0.00000
     15      10.4294     -0.00000
     16      10.6529     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4916      2.00000
      2      -3.8265      2.00000
      3      -0.4538      2.00000
      4       0.2633      2.00000
      5       3.6260      2.00000
      6       4.2048      2.00000
      7       4.2458      2.00000
      8       5.2431      2.00000
      9       5.7851      2.00000
     10       6.4977      2.00151
     11       7.9043     -0.00000
     12       8.6278     -0.00000
     13       9.2586     -0.00000
     14      10.1995     -0.00000
     15      10.6536     -0.00000
     16      11.0263     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1622      2.00000
      2      -3.4957      2.00000
      3      -1.1535      2.00000
      4      -0.4547      2.00000
      5       3.5514      2.00000
      6       4.1469      2.00000
      7       4.5545      2.00000
      8       6.2719      2.00000
      9       6.6448      2.02460
     10       6.7434      2.06593
     11       7.2217     -0.05531
     12       7.5576     -0.00088
     13       7.7939     -0.00000
     14       9.6363     -0.00000
     15      10.5698     -0.00000
     16      11.1577     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6241      2.00000
      2      -2.9548      2.00000
      3      -2.0403      2.00000
      4      -1.3566      2.00000
      5       3.9686      2.00000
      6       4.5716      2.00000
      7       5.0381      2.00000
      8       5.8072      2.00000
      9       6.4541      2.00051
     10       6.5057      2.00182
     11       7.2611     -0.07092
     12       7.3535     -0.03839
     13       8.0355     -0.00000
     14       8.8941     -0.00000
     15       9.5117     -0.00000
     16      10.1027     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.9002      2.00000
      2      -2.9002      2.00000
      3      -2.2258      2.00000
      4      -2.2258      2.00000
      5       4.7482      2.00000
      6       4.7482      2.00000
      7       5.2797      2.00000
      8       5.2797      2.00000
      9       5.8401      2.00000
     10       5.8401      2.00000
     11       7.8890     -0.00000
     12       7.8890     -0.00000
     13       8.5326     -0.00000
     14       8.5326     -0.00000
     15       9.0153     -0.00000
     16       9.0153     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.645 -67.092   0.001   0.000  -0.000   0.002   0.000  -0.000
-67.092 115.963  -0.002  -0.000   0.000  -0.003  -0.001   0.000
  0.001  -0.002   9.163  -0.000  -0.000  14.592  -0.000  -0.000
  0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.592  -0.000
 -0.000   0.000  -0.000  -0.000   9.163  -0.000  -0.000  14.592
  0.002  -0.003  14.592  -0.000  -0.000  23.247  -0.000  -0.000
  0.000  -0.001  -0.000  14.592  -0.000  -0.000  23.247  -0.000
 -0.000   0.000  -0.000  -0.000  14.592  -0.000  -0.000  23.247
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.007  -0.004  -0.001   0.000   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.007   0.006   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.004   0.002   2.580   0.001   0.000  -0.648  -0.001   0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.001   0.000   0.001   2.611   0.000  -0.001  -0.658   0.000  -0.000   0.003   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   2.583  -0.000   0.000  -0.650   0.003   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.648  -0.001   0.000   0.193   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.001  -0.658   0.000   0.000   0.197   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.650   0.000   0.000   0.193  -0.001   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.003   0.000   0.000  -0.001   0.023   0.000  -0.000  -0.002  -0.000
 -0.000   0.000   0.001   0.003   0.000  -0.000  -0.001   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.003   0.023  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000   0.005  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0110
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1100: real time    0.1100
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.93331    -7.93331    -7.93331
  Ewald    -219.61331  -219.94315  -217.51506    -0.00000     0.46925     0.00000
  Hartree     6.85378     6.79750     7.31320    -0.00000     0.08868    -0.00000
  E(xc)     -80.00310   -80.00535   -80.05220     0.00000    -0.00163    -0.00000
  Local     -95.43214   -95.07415   -98.44769     0.00000    -0.55592    -0.00000
  n-local   329.97732   329.97413   330.57538    -0.37959     0.04286    -1.88846
  augment   -68.24309   -68.25397   -68.34726     0.00000     0.00017    -0.00000
  Kinetic   134.13929   134.25738   134.45625     0.77190    -0.05473    -0.07590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25456    -0.18093     0.04931     0.00000    -0.01132     0.00000
  in kB      -3.39302    -2.41160     0.65721     0.00000    -0.15092     0.00000
  external pressure =       -1.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     4.407553352  0.000000000  0.000000000     0.226883243  0.000000000  0.000000000
     0.000000000  4.374618056 -0.438011051     0.000000000  0.226259815 -0.023286459
     0.000000000  0.635062307  6.170499408     0.000000000  0.016060985  0.160408455

  length of vectors
     4.407553352  4.396491421  6.203093348     0.226883243  0.227454970  0.161210507


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.331E-13 0.337E+00 0.210E+00   0.350E-14 -.492E+00 -.236E+00   0.217E-18 0.144E+00 0.242E-01   -.156E-14 0.831E-04 -.380E-05
   -.189E-13 -.191E+00 0.235E+00   -.371E-14 0.224E+00 -.264E+00   -.217E-18 -.110E-01 0.188E-01   0.128E-14 -.602E-04 0.149E-04
   -.330E-13 0.191E+00 -.235E+00   0.628E-14 -.224E+00 0.264E+00   0.217E-18 0.110E-01 -.188E-01   -.151E-14 0.602E-04 -.149E-04
   -.184E-13 -.337E+00 -.210E+00   -.679E-14 0.492E+00 0.236E+00   -.217E-18 -.144E+00 -.242E-01   0.131E-14 -.831E-04 0.380E-05
 -----------------------------------------------------------------------------------------------
   -.103E-12 0.155E-05 0.151E-04   -.719E-15 0.444E-15 0.000E+00   0.000E+00 -.278E-16 0.347E-17   -.483E-15 -.172E-11 -.273E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30567      3.74817      4.30021         0.000000     -0.010311     -0.002376
      1.10189      1.55249      4.52337         0.000000      0.021822     -0.009964
      3.30567      3.45719      1.20912         0.000000     -0.021822      0.009964
      1.10189      1.26151      1.43227         0.000000      0.010311      0.002376
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38139831 eV

  energy  without entropy=      -16.38978660  energy(sigma->0) =      -16.38419440
 
 d Force = 0.1738556E-03[ 0.156E-03, 0.191E-03]  d Energy = 0.3777343E-03-0.204E-03
 d Force = 0.9336411E-03[ 0.800E-03, 0.107E-02]  d Ewald  = 0.1495914E+00-0.149E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000378  1 .order   -0.000376   -0.000416   -0.000337
  (g-gl).g = 0.203E-02      g.g   = 0.189E-02  gl.gl    = 0.877E-03
 g(Force)  = 0.102E-03   g(Stress)= 0.179E-02 ortho     =-0.496E-05
 gamma     =   2.31645
 trial     =   0.22132
 opt step  =   0.88529  (harmonic =   1.15931) maximal distance =0.01600446
 next E    =   -16.382110   (d E  =  -0.00109)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0039
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0062: real time    0.0062
    ORTHCH:  cpu time    0.0166: real time    0.0168
     LOOP+:  cpu time    4.0525: real time    4.1134


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0029: real time    0.0108
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9028: real time    0.9039
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9172: real time    0.9263

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.5501600E-03  (-0.8581638E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1811389 magnetization 

 Broyden mixing:
  rms(total) = 0.69212E-02    rms(broyden)= 0.69205E-02
  rms(prec ) = 0.13280E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94939315
  Ewald energy   TEWEN  =      -657.51760321
  -Hartree energ DENC   =       -20.97713591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50952846
  PAW double counting   =      1135.61567567     -919.98792671
  entropy T*S    EENTRO =         0.00774729
  eigenvalues    EBANDS =        38.13343248
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38194845 eV

  energy without entropy =      -16.38969574  energy(sigma->0) =      -16.38453088


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0106
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9518: real time    0.9525
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9656: real time    0.9749

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.1630635E-03  (-0.3301764E-03)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1805538 magnetization 

 Broyden mixing:
  rms(total) = 0.42791E-02    rms(broyden)= 0.42790E-02
  rms(prec ) = 0.79375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3033
  1.3033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94939315
  Ewald energy   TEWEN  =      -657.51760321
  -Hartree energ DENC   =       -20.94441664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50546221
  PAW double counting   =      1136.54780332     -920.92057233
  entropy T*S    EENTRO =         0.00775597
  eigenvalues    EBANDS =        38.09699318
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38211151 eV

  energy without entropy =      -16.38986749  energy(sigma->0) =      -16.38469684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9260: real time    0.9276
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9396: real time    0.9509

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.7035440E-04  (-0.1221672E-04)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1813912 magnetization 

 Broyden mixing:
  rms(total) = 0.12530E-02    rms(broyden)= 0.12530E-02
  rms(prec ) = 0.23541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5253
  0.9914  2.0592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94939315
  Ewald energy   TEWEN  =      -657.51760321
  -Hartree energ DENC   =       -20.91118149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.50021487
  PAW double counting   =      1138.74287420     -923.11598379
  entropy T*S    EENTRO =         0.00776459
  eigenvalues    EBANDS =        38.05891301
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38204116 eV

  energy without entropy =      -16.38980575  energy(sigma->0) =      -16.38462935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0127: real time    0.0131
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7052: real time    0.7061
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7300: real time    0.7313

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.4766335E-05  (-0.1530716E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1817001 magnetization 

 Broyden mixing:
  rms(total) = 0.51165E-03    rms(broyden)= 0.51165E-03
  rms(prec ) = 0.61628E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7380
  1.0371  2.4445  1.7324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94939315
  Ewald energy   TEWEN  =      -657.51760321
  -Hartree energ DENC   =       -20.89803548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49795660
  PAW double counting   =      1139.22105460     -923.59489470
  entropy T*S    EENTRO =         0.00776772
  eigenvalues    EBANDS =        38.04424087
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38203639 eV

  energy without entropy =      -16.38980412  energy(sigma->0) =      -16.38462563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0109
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6205: real time    0.6214
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6252: real time    0.6350

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.4161660E-06  (-0.2299007E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1817001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.94939315
  Ewald energy   TEWEN  =      -657.51760321
  -Hartree energ DENC   =       -20.89657295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49747900
  PAW double counting   =      1138.83520086     -923.20979050
  entropy T*S    EENTRO =         0.00776792
  eigenvalues    EBANDS =        38.04304966
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38203681 eV

  energy without entropy =      -16.38980473  energy(sigma->0) =      -16.38462612


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8708       2 -85.8708       3 -85.8708       4 -85.8708
 
 
 
 E-fermi :   7.0416     XC(G=0):  -9.6000     alpha+bet :-11.9372


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2762      2.00000
      2      -2.8623      2.00000
      3      -0.3453      2.00000
      4       1.5305      2.00000
      5       2.5090      2.00000
      6       3.5402      2.00000
      7       3.5654      2.00000
      8       5.4389      2.00000
      9       5.4553      2.00000
     10       5.4905      2.00000
     11       9.2688     -0.00000
     12      10.2983     -0.00000
     13      10.3096     -0.00000
     14      10.3605     -0.00000
     15      11.8947     -0.00000
     16      11.9415     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1639      2.00000
      2      -2.7483      2.00000
      3      -0.7465      2.00000
      4       1.6377      2.00000
      5       1.9849      2.00000
      6       3.7043      2.00000
      7       3.8240      2.00000
      8       5.2315      2.00000
      9       5.6248      2.00000
     10       5.8927      2.00000
     11       9.5527     -0.00000
     12       9.6749     -0.00000
     13       9.7334     -0.00000
     14      10.4702     -0.00000
     15      11.5724     -0.00000
     16      11.7026     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8292      2.00000
      2      -2.4077      2.00000
      3      -1.6366      2.00000
      4       0.9487      2.00000
      5       1.9544      2.00000
      6       4.1184      2.00000
      7       4.4522      2.00000
      8       4.6571      2.00000
      9       6.0527      2.00000
     10       6.7242      2.04732
     11       8.2076     -0.00000
     12       8.4632     -0.00000
     13      10.2324     -0.00000
     14      10.7957     -0.00000
     15      10.7973     -0.00000
     16      11.0290     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2802      2.00000
      2      -2.6266      2.00000
      3      -1.8460      2.00000
      4      -0.1241      2.00000
      5       2.4641      2.00000
      6       3.9013      2.00000
      7       4.7988      2.00000
      8       5.2335      2.00000
      9       6.7553      2.06113
     10       6.8835      1.97530
     11       7.2429     -0.05158
     12       7.6241     -0.00030
     13       8.8922     -0.00000
     14       9.6591     -0.00000
     15      11.3203     -0.00000
     16      11.9756     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5339      2.00000
      2      -3.5339      2.00000
      3      -1.0759      2.00000
      4      -1.0759      2.00000
      5       3.1337      2.00000
      6       3.1337      2.00000
      7       5.7295      2.00000
      8       5.7295      2.00000
      9       6.1585      2.00000
     10       6.1585      2.00000
     11       7.7127     -0.00002
     12       7.7127     -0.00002
     13       8.5920     -0.00000
     14       8.5920     -0.00000
     15      12.0038     -0.00000
     16      12.0038     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1635      2.00000
      2      -2.7478      2.00000
      3      -0.7428      2.00000
      4       1.6381      2.00000
      5       1.9900      2.00000
      6       3.6798      2.00000
      7       3.8384      2.00000
      8       5.2339      2.00000
      9       5.6000      2.00000
     10       5.9060      2.00000
     11       9.5566     -0.00000
     12       9.6608     -0.00000
     13       9.7421     -0.00000
     14      10.4706     -0.00000
     15      11.5768     -0.00000
     16      11.7132     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0524      2.00000
      2      -2.6346      2.00000
      3      -1.0068      2.00000
      4       1.6842      2.00000
      5       1.7436      2.00000
      6       3.1195      2.00000
      7       4.7423      2.00000
      8       5.0548      2.00000
      9       5.0893      2.00000
     10       6.8333      2.05786
     11       8.1087     -0.00000
     12      10.1456     -0.00000
     13      10.2698     -0.00000
     14      10.5226     -0.00000
     15      10.5788     -0.00000
     16      11.1068     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7220      2.00000
      2      -2.2971      2.00000
      3      -1.7071      2.00000
      4       0.8889      2.00000
      5       2.0519      2.00000
      6       3.0427      2.00000
      7       4.5822      2.00000
      8       5.0650      2.00000
      9       5.7795      2.00000
     10       6.6247      2.01206
     11       7.9607     -0.00000
     12       8.8078     -0.00000
     13      10.0476     -0.00000
     14      10.7963     -0.00000
     15      10.8945     -0.00000
     16      11.3252     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1824      2.00000
      2      -2.5950      2.00000
      3      -1.7429      2.00000
      4      -0.0795      2.00000
      5       2.5462      2.00000
      6       3.4596      2.00000
      7       3.9061      2.00000
      8       5.3150      2.00000
      9       5.5491      2.00000
     10       6.7949      2.07089
     11       7.4863     -0.00729
     12       8.9625     -0.00000
     13       9.0378     -0.00000
     14      10.9663     -0.00000
     15      11.1848     -0.00000
     16      11.3984     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4567      2.00000
      2      -3.4567      2.00000
      3      -0.9899      2.00000
      4      -0.9899      2.00000
      5       3.1878      2.00000
      6       3.1878      2.00000
      7       4.2429      2.00000
      8       4.2429      2.00000
      9       6.3821      2.00003
     10       6.3821      2.00003
     11       7.8441     -0.00000
     12       7.8441     -0.00000
     13      10.1025     -0.00000
     14      10.1025     -0.00000
     15      11.5456     -0.00000
     16      11.5456     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8276      2.00000
      2      -2.4060      2.00000
      3      -1.6293      2.00000
      4       0.9572      2.00000
      5       1.9559      2.00000
      6       4.0955      2.00000
      7       4.4486      2.00000
      8       4.6621      2.00000
      9       6.0304      2.00000
     10       6.7198      2.04529
     11       8.2032     -0.00000
     12       8.4444     -0.00000
     13      10.2286     -0.00000
     14      10.7771     -0.00000
     15      10.7981     -0.00000
     16      11.0558     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7208      2.00000
      2      -2.2959      2.00000
      3      -1.7020      2.00000
      4       0.8949      2.00000
      5       2.0530      2.00000
      6       3.0336      2.00000
      7       4.5857      2.00000
      8       5.0547      2.00000
      9       5.7693      2.00000
     10       6.6193      2.01097
     11       7.9512     -0.00000
     12       8.8028     -0.00000
     13      10.0330     -0.00000
     14      10.7893     -0.00000
     15      10.8955     -0.00000
     16      11.3452     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4053      2.00000
      2      -1.9913      2.00000
      3      -1.9697      2.00000
      4       0.6046      2.00000
      5       2.3356      2.00000
      6       2.3363      2.00000
      7       4.3230      2.00000
      8       4.3574      2.00000
      9       5.0965      2.00000
     10       7.2624     -0.06564
     11       7.2797     -0.07054
     12       9.4742     -0.00000
     13      10.1192     -0.00000
     14      11.1229     -0.00000
     15      11.1793     -0.00000
     16      12.2526     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9000      2.00000
      2      -2.5543      2.00000
      3      -1.4432      2.00000
      4      -0.0057      2.00000
      5       2.3089      2.00000
      6       2.7792      2.00000
      7       3.8207      2.00000
      8       3.8856      2.00000
      9       4.3655      2.00000
     10       5.9784      2.00000
     11       8.6063     -0.00000
     12       9.9856     -0.00000
     13      10.7916     -0.00000
     14      10.8413     -0.00000
     15      11.1503     -0.00000
     16      11.6208     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2499      2.00000
      2      -3.2499      2.00000
      3      -0.7560      2.00000
      4      -0.7560      2.00000
      5       2.8578      2.00000
      6       2.8578      2.00000
      7       3.3273      2.00000
      8       3.3273      2.00000
      9       4.9719      2.00000
     10       4.9719      2.00000
     11       9.7884     -0.00000
     12       9.7884     -0.00000
     13      10.3632     -0.00000
     14      10.3632     -0.00000
     15      12.0046     -0.00000
     16      12.0046     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2767      2.00000
      2      -2.6193      2.00000
      3      -1.8424      2.00000
      4      -0.1162      2.00000
      5       2.4673      2.00000
      6       3.9072      2.00000
      7       4.7787      2.00000
      8       5.2176      2.00000
      9       6.7359      2.05271
     10       6.8726      2.00155
     11       7.2211     -0.02188
     12       7.6075     -0.00047
     13       8.8819     -0.00000
     14       9.6367     -0.00000
     15      11.3230     -0.00000
     16      11.9595     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1794      2.00000
      2      -2.5887      2.00000
      3      -1.7398      2.00000
      4      -0.0725      2.00000
      5       2.5489      2.00000
      6       3.4466      2.00000
      7       3.9110      2.00000
      8       5.3051      2.00000
      9       5.5357      2.00000
     10       6.7754      2.06790
     11       7.4768     -0.00870
     12       8.9409     -0.00000
     13       9.0188     -0.00000
     14      10.9543     -0.00000
     15      11.1632     -0.00000
     16      11.4007     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8983      2.00000
      2      -2.5508      2.00000
      3      -1.4414      2.00000
      4      -0.0017      2.00000
      5       2.3028      2.00000
      6       2.7807      2.00000
      7       3.8163      2.00000
      8       3.8882      2.00000
      9       4.3590      2.00000
     10       5.9740      2.00000
     11       8.5921     -0.00000
     12       9.9803     -0.00000
     13      10.7719     -0.00000
     14      10.8275     -0.00000
     15      11.1459     -0.00000
     16      11.6221     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4740      2.00000
      2      -2.6560      2.00000
      3      -0.9846      2.00000
      4      -0.0885      2.00000
      5       1.7420      2.00000
      6       2.6402      2.00000
      7       3.1194      2.00000
      8       3.7507      2.00000
      9       3.7850      2.00000
     10       4.7590      2.00000
     11       9.4894     -0.00000
     12      10.1525     -0.00000
     13      10.2526     -0.00000
     14      11.8856     -0.00000
     15      11.9430     -0.00000
     16      12.4620     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.0030      2.00000
      2      -3.0030      2.00000
      3      -0.4672      2.00000
      4      -0.4672      2.00000
      5       1.8908      2.00000
      6       1.8908      2.00000
      7       3.4819      2.00000
      8       3.4819      2.00000
      9       3.9580      2.00000
     10       3.9580      2.00000
     11       9.5634     -0.00000
     12       9.5634     -0.00000
     13      11.5030     -0.00000
     14      11.5030     -0.00000
     15      12.2891     -0.00000
     16      12.2891     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5322      2.00000
      2      -3.5244      2.00000
      3      -1.0742      2.00000
      4      -1.0658      2.00000
      5       3.1357      2.00000
      6       3.1414      2.00000
      7       5.7086      2.00000
      8       5.7184      2.00000
      9       6.1356      2.00000
     10       6.1386      2.00000
     11       7.6919     -0.00004
     12       7.7026     -0.00003
     13       8.5688     -0.00000
     14       8.5711     -0.00000
     15      12.0044     -0.00000
     16      12.0106     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4555      2.00000
      2      -3.4479      2.00000
      3      -0.9887      2.00000
      4      -0.9805      2.00000
      5       3.1894      2.00000
      6       3.1948      2.00000
      7       4.2268      2.00000
      8       4.2337      2.00000
      9       6.3656      2.00002
     10       6.3733      2.00002
     11       7.8183     -0.00000
     12       7.8237     -0.00000
     13      10.0770     -0.00000
     14      10.0817     -0.00000
     15      11.5300     -0.00000
     16      11.5354     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2497      2.00000
      2      -3.2433      2.00000
      3      -0.7559      2.00000
      4      -0.7488      2.00000
      5       2.8478      2.00000
      6       2.8538      2.00000
      7       3.3279      2.00000
      8       3.3323      2.00000
      9       4.9614      2.00000
     10       4.9681      2.00000
     11       9.7638     -0.00000
     12       9.7681     -0.00000
     13      10.3545     -0.00000
     14      10.3588     -0.00000
     15      11.9812     -0.00000
     16      11.9846     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.0038      2.00000
      2      -2.9998      2.00000
      3      -0.4682      2.00000
      4      -0.4635      2.00000
      5       1.8868      2.00000
      6       1.8905      2.00000
      7       3.4816      2.00000
      8       3.4841      2.00000
      9       3.9535      2.00000
     10       3.9580      2.00000
     11       9.5603     -0.00000
     12       9.5629     -0.00000
     13      11.4900     -0.00000
     14      11.4922     -0.00000
     15      12.2884     -0.00000
     16      12.2911     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8837      2.00000
      2      -2.8837      2.00000
      3      -0.3221      2.00000
      4      -0.3221      2.00000
      5       1.5296      2.00000
      6       1.5296      2.00000
      7       3.5431      2.00000
      8       3.5431      2.00000
      9       3.5773      2.00000
     10       3.5773      2.00000
     11       9.2765     -0.00000
     12       9.2765     -0.00000
     13      12.2867     -0.00000
     14      12.2867     -0.00000
     15      12.3445     -0.00000
     16      12.3445     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1317      2.00000
      2      -3.2760      2.00000
      3      -0.1949      2.00000
      4       1.9110      2.00000
      5       2.2795      2.00000
      6       3.6749      2.00000
      7       3.7000      2.00000
      8       5.1927      2.00000
      9       5.2171      2.00000
     10       6.3972      2.00005
     11       8.7599     -0.00000
     12       9.4058     -0.00000
     13      10.4414     -0.00000
     14      10.4516     -0.00000
     15      11.3292     -0.00000
     16      12.0370     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0194      2.00000
      2      -3.1625      2.00000
      3      -0.5975      2.00000
      4       1.4441      2.00000
      5       2.3872      2.00000
      6       3.8390      2.00000
      7       3.9603      2.00000
      8       5.3590      2.00000
      9       5.4823      2.00000
     10       6.2480      2.00000
     11       8.8601     -0.00000
     12       9.6922     -0.00000
     13       9.8344     -0.00000
     14       9.8684     -0.00000
     15      11.2864     -0.00000
     16      11.5125     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6846      2.00000
      2      -2.8241      2.00000
      3      -1.4895      2.00000
      4       0.4696      2.00000
      5       2.7057      2.00000
      6       4.2535      2.00000
      7       4.5904      2.00000
      8       5.3832      2.00000
      9       5.7855      2.00000
     10       6.4868      2.00062
     11       8.3456     -0.00000
     12       8.5678     -0.00000
     13       9.2476     -0.00000
     14       9.9408     -0.00000
     15      10.4195     -0.00000
     16      11.1434     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1353      2.00000
      2      -2.4807      2.00000
      3      -2.2670      2.00000
      4      -0.5707      2.00000
      5       3.2189      2.00000
      6       4.6639      2.00000
      7       4.9347      2.00000
      8       5.3723      2.00000
      9       6.4820      2.00055
     10       7.0207      1.17608
     11       7.2693     -0.06833
     12       7.3757     -0.03970
     13       8.6044     -0.00000
     14       9.2588     -0.00000
     15       9.7499     -0.00000
     16      11.2526     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3887      2.00000
      2      -3.3887      2.00000
      3      -1.5056      2.00000
      4      -1.5056      2.00000
      5       3.8936      2.00000
      6       3.8936      2.00000
      7       5.8661      2.00000
      8       5.8661      2.00000
      9       6.2961      2.00000
     10       6.2961      2.00000
     11       7.4321     -0.01859
     12       7.4321     -0.01859
     13       8.1972     -0.00000
     14       8.1972     -0.00000
     15      10.4451     -0.00000
     16      10.4451     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0197      2.00000
      2      -3.1602      2.00000
      3      -0.5913      2.00000
      4       1.4414      2.00000
      5       2.3839      2.00000
      6       3.8137      2.00000
      7       3.9728      2.00000
      8       5.3375      2.00000
      9       5.5075      2.00000
     10       6.2503      2.00000
     11       8.8657     -0.00000
     12       9.7004     -0.00000
     13       9.8261     -0.00000
     14       9.8737     -0.00000
     15      11.2823     -0.00000
     16      11.4884     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9086      2.00000
      2      -3.0478      2.00000
      3      -0.8566      2.00000
      4       1.1564      2.00000
      5       2.4894      2.00000
      6       3.2565      2.00000
      7       4.8028      2.00000
      8       4.8746      2.00000
      9       5.8362      2.00000
     10       6.6589      2.02092
     11       8.2396     -0.00000
     12       9.0056     -0.00000
     13       9.9306     -0.00000
     14      10.2762     -0.00000
     15      10.6649     -0.00000
     16      11.5462     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5780      2.00000
      2      -2.7129      2.00000
      3      -1.5593      2.00000
      4       0.4042      2.00000
      5       2.8006      2.00000
      6       3.1828      2.00000
      7       4.7421      2.00000
      8       5.4141      2.00000
      9       5.9100      2.00000
     10       6.7668      2.06534
     11       7.6843     -0.00005
     12       8.4629     -0.00000
     13       9.3062     -0.00000
     14      10.1951     -0.00000
     15      11.3571     -0.00000
     16      11.4371     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0381      2.00000
      2      -2.4491      2.00000
      3      -2.1642      2.00000
      4      -0.5305      2.00000
      5       3.2989      2.00000
      6       3.6020      2.00000
      7       4.6467      2.00000
      8       5.2794      2.00000
      9       5.4587      2.00000
     10       6.9234      1.83203
     11       7.1490      0.22061
     12       8.7127     -0.00000
     13       9.0735     -0.00000
     14       9.8545     -0.00000
     15      10.8439     -0.00000
     16      11.2714     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3119      2.00000
      2      -3.3119      2.00000
      3      -1.4216      2.00000
      4      -1.4216      2.00000
      5       3.9450      2.00000
      6       3.9450      2.00000
      7       4.3865      2.00000
      8       4.3865      2.00000
      9       6.0628      2.00000
     10       6.0628      2.00000
     11       7.9697     -0.00000
     12       7.9697     -0.00000
     13       9.7554     -0.00000
     14       9.7554     -0.00000
     15      10.5119     -0.00000
     16      10.5119     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6846      2.00000
      2      -2.8187      2.00000
      3      -1.4788      2.00000
      4       0.4687      2.00000
      5       2.7000      2.00000
      6       4.2291      2.00000
      7       4.5843      2.00000
      8       5.4069      2.00000
      9       5.7658      2.00000
     10       6.4840      2.00058
     11       8.3459     -0.00000
     12       8.5530     -0.00000
     13       9.2638     -0.00000
     14       9.9278     -0.00000
     15      10.3879     -0.00000
     16      11.1621     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5776      2.00000
      2      -2.7098      2.00000
      3      -1.5518      2.00000
      4       0.4036      2.00000
      5       2.7981      2.00000
      6       3.1696      2.00000
      7       4.7483      2.00000
      8       5.4186      2.00000
      9       5.9016      2.00000
     10       6.7606      2.06318
     11       7.6714     -0.00008
     12       8.4595     -0.00000
     13       9.3122     -0.00000
     14      10.1920     -0.00000
     15      11.3367     -0.00000
     16      11.4503     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2619      2.00000
      2      -2.3877      2.00000
      3      -1.8426      2.00000
      4       0.1177      2.00000
      5       2.4738      2.00000
      6       3.0843      2.00000
      7       4.0566      2.00000
      8       5.1540      2.00000
      9       5.2397      2.00000
     10       6.9402      1.74805
     11       7.3898     -0.03363
     12       9.1768     -0.00000
     13       9.6105     -0.00000
     14      10.6842     -0.00000
     15      11.2657     -0.00000
     16      11.7601     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7561      2.00000
      2      -2.4077      2.00000
      3      -1.8693      2.00000
      4      -0.4697      2.00000
      5       2.4495      2.00000
      6       3.5310      2.00000
      7       3.9641      2.00000
      8       4.0378      2.00000
      9       4.7112      2.00000
     10       5.6543      2.00000
     11       8.7256     -0.00000
     12      10.0572     -0.00000
     13      10.4488     -0.00000
     14      10.6568     -0.00000
     15      10.9461     -0.00000
     16      11.2804     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1049      2.00000
      2      -3.1049      2.00000
      3      -1.1968      2.00000
      4      -1.1968      2.00000
      5       3.0002      2.00000
      6       3.0002      2.00000
      7       4.0650      2.00000
      8       4.0650      2.00000
      9       4.6923      2.00000
     10       4.6923      2.00000
     11       9.8822     -0.00000
     12       9.8822     -0.00000
     13      10.6989     -0.00000
     14      10.6989     -0.00000
     15      10.9510     -0.00000
     16      10.9510     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2      -2.4700      2.00000
      3      -2.2579      2.00000
      4      -0.5714      2.00000
      5       3.2116      2.00000
      6       4.6856      2.00000
      7       4.9121      2.00000
      8       5.3535      2.00000
      9       6.4672      2.00037
     10       7.0140      1.23170
     11       7.2592     -0.06399
     12       7.3579     -0.04788
     13       8.5862     -0.00000
     14       9.2248     -0.00000
     15       9.7734     -0.00000
     16      11.2311     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0367      2.00000
      2      -2.4395      2.00000
      3      -2.1573      2.00000
      4      -0.5321      2.00000
      5       3.2945      2.00000
      6       3.5823      2.00000
      7       4.6717      2.00000
      8       5.2737      2.00000
      9       5.4473      2.00000
     10       6.9069      1.90084
     11       7.1426      0.25453
     12       8.6880     -0.00000
     13       9.0611     -0.00000
     14       9.8728     -0.00000
     15      10.7975     -0.00000
     16      11.2499     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7552      2.00000
      2      -2.4019      2.00000
      3      -1.8656      2.00000
      4      -0.4719      2.00000
      5       2.4394      2.00000
      6       3.5289      2.00000
      7       3.9589      2.00000
      8       4.0464      2.00000
      9       4.7163      2.00000
     10       5.6515      2.00000
     11       8.7135     -0.00000
     12      10.0630     -0.00000
     13      10.4317     -0.00000
     14      10.6354     -0.00000
     15      10.9383     -0.00000
     16      11.2649     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3299      2.00000
      2      -2.5083      2.00000
      3      -1.4217      2.00000
      4      -0.5618      2.00000
      5       1.8802      2.00000
      6       2.7821      2.00000
      7       3.4796      2.00000
      8       3.8534      2.00000
      9       4.4783      2.00000
     10       4.5743      2.00000
     11      10.0699     -0.00000
     12      10.3274     -0.00000
     13      10.4279     -0.00000
     14      10.7628     -0.00000
     15      11.1903     -0.00000
     16      12.0301     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8573      2.00000
      2      -2.8573      2.00000
      3      -0.9241      2.00000
      4      -0.9241      2.00000
      5       2.0310      2.00000
      6       2.0310      2.00000
      7       3.6303      2.00000
      8       3.6303      2.00000
      9       4.2996      2.00000
     10       4.2996      2.00000
     11      10.1571     -0.00000
     12      10.1571     -0.00000
     13      10.7887     -0.00000
     14      10.7887     -0.00000
     15      11.6767     -0.00000
     16      11.6767     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3880      2.00000
      2      -3.3782      2.00000
      3      -1.5081      2.00000
      4      -1.4916      2.00000
      5       3.8848      2.00000
      6       3.9123      2.00000
      7       5.8441      2.00000
      8       5.8561      2.00000
      9       6.2709      2.00000
     10       6.2785      2.00000
     11       7.4085     -0.02631
     12       7.4250     -0.02074
     13       8.1657     -0.00000
     14       8.1844     -0.00000
     15      10.4245     -0.00000
     16      10.4753     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3110      2.00000
      2      -3.3016      2.00000
      3      -1.4257      2.00000
      4      -1.4097      2.00000
      5       3.9387      2.00000
      6       3.9655      2.00000
      7       4.3639      2.00000
      8       4.3732      2.00000
      9       6.0534      2.00000
     10       6.0678      2.00000
     11       7.9488     -0.00000
     12       7.9575     -0.00000
     13       9.7079     -0.00000
     14       9.7267     -0.00000
     15      10.4879     -0.00000
     16      10.5368     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.1047      2.00000
      2      -3.0966      2.00000
      3      -1.2023      2.00000
      4      -1.1884      2.00000
      5       2.9852      2.00000
      6       2.9931      2.00000
      7       4.0608      2.00000
      8       4.0881      2.00000
      9       4.6864      2.00000
     10       4.6943      2.00000
     11       9.8627     -0.00000
     12       9.8694     -0.00000
     13      10.6742     -0.00000
     14      10.7169     -0.00000
     15      10.9184     -0.00000
     16      10.9366     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8579      2.00000
      2      -2.8528      2.00000
      3      -0.9292      2.00000
      4      -0.9202      2.00000
      5       2.0240      2.00000
      6       2.0290      2.00000
      7       3.6294      2.00000
      8       3.6428      2.00000
      9       4.2965      2.00000
     10       4.3037      2.00000
     11      10.1400     -0.00000
     12      10.1520     -0.00000
     13      10.7731     -0.00000
     14      10.7930     -0.00000
     15      11.6656     -0.00000
     16      11.6774     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7368      2.00000
      2      -2.7368      2.00000
      3      -0.7909      2.00000
      4      -0.7909      2.00000
      5       1.6671      2.00000
      6       1.6671      2.00000
      7       3.2723      2.00000
      8       3.2723      2.00000
      9       4.3614      2.00000
     10       4.3614      2.00000
     11       9.8573     -0.00000
     12       9.8573     -0.00000
     13      10.8817     -0.00000
     14      10.8817     -0.00000
     15      12.4336     -0.00000
     16      12.4336     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1296      2.00000
      2      -2.4768      2.00000
      3      -2.2690      2.00000
      4      -0.5545      2.00000
      5       3.2326      2.00000
      6       4.6542      2.00000
      7       4.9171      2.00000
      8       5.3593      2.00000
      9       6.4578      2.00029
     10       7.0058      1.29809
     11       7.2464     -0.05484
     12       7.3503     -0.05139
     13       8.6022     -0.00000
     14       9.2475     -0.00000
     15       9.7322     -0.00000
     16      11.2863     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0322      2.00000
      2      -2.4457      2.00000
      3      -2.1681      2.00000
      4      -0.5163      2.00000
      5       3.3151      2.00000
      6       3.5864      2.00000
      7       4.6393      2.00000
      8       5.2702      2.00000
      9       5.4392      2.00000
     10       6.9134      1.87530
     11       7.1602      0.16631
     12       8.6726     -0.00000
     13       9.0551     -0.00000
     14       9.8315     -0.00000
     15      10.8173     -0.00000
     16      11.3009     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7511      2.00000
      2      -2.4065      2.00000
      3      -1.8757      2.00000
      4      -0.4600      2.00000
      5       2.4413      2.00000
      6       3.5483      2.00000
      7       3.9513      2.00000
      8       4.0361      2.00000
      9       4.7026      2.00000
     10       5.6669      2.00000
     11       8.7210     -0.00000
     12      10.0315     -0.00000
     13      10.4175     -0.00000
     14      10.6361     -0.00000
     15      10.9285     -0.00000
     16      11.3031     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3267      2.00000
      2      -2.5099      2.00000
      3      -1.4299      2.00000
      4      -0.5577      2.00000
      5       1.8787      2.00000
      6       2.7754      2.00000
      7       3.4826      2.00000
      8       3.8740      2.00000
      9       4.4857      2.00000
     10       4.5668      2.00000
     11      10.0633     -0.00000
     12      10.3334     -0.00000
     13      10.4021     -0.00000
     14      10.7356     -0.00000
     15      11.2086     -0.00000
     16      12.0323     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8558      2.00000
      2      -2.8558      2.00000
      3      -0.9279      2.00000
      4      -0.9279      2.00000
      5       2.0263      2.00000
      6       2.0263      2.00000
      7       3.6460      2.00000
      8       3.6460      2.00000
      9       4.2989      2.00000
     10       4.2989      2.00000
     11      10.1387     -0.00000
     12      10.1387     -0.00000
     13      10.7760     -0.00000
     14      10.7760     -0.00000
     15      11.6898     -0.00000
     16      11.6898     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6815      2.00000
      2      -2.8262      2.00000
      3      -1.4856      2.00000
      4       0.4866      2.00000
      5       2.7144      2.00000
      6       4.2325      2.00000
      7       4.5891      2.00000
      8       5.3704      2.00000
      9       5.7596      2.00000
     10       6.4814      2.00054
     11       8.3367     -0.00000
     12       8.5478     -0.00000
     13       9.2314     -0.00000
     14       9.9464     -0.00000
     15      10.4124     -0.00000
     16      11.1762     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5745      2.00000
      2      -2.7172      2.00000
      3      -1.5576      2.00000
      4       0.4190      2.00000
      5       2.8122      2.00000
      6       3.1708      2.00000
      7       4.7392      2.00000
      8       5.3993      2.00000
      9       5.9081      2.00000
     10       6.7512      2.05946
     11       7.6589     -0.00011
     12       8.4813     -0.00000
     13       9.2871     -0.00000
     14      10.1822     -0.00000
     15      11.3386     -0.00000
     16      11.4643     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2590      2.00000
      2      -2.3947      2.00000
      3      -1.8456      2.00000
      4       0.1256      2.00000
      5       2.4712      2.00000
      6       3.0977      2.00000
      7       4.0618      2.00000
      8       5.1398      2.00000
      9       5.2301      2.00000
     10       6.9612      1.62327
     11       7.3990     -0.02989
     12       9.1564     -0.00000
     13       9.5854     -0.00000
     14      10.6723     -0.00000
     15      11.2680     -0.00000
     16      11.7846     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7536      2.00000
      2      -2.4077      2.00000
      3      -1.8755      2.00000
      4      -0.4696      2.00000
      5       2.4434      2.00000
      6       3.5432      2.00000
      7       3.9549      2.00000
      8       4.0565      2.00000
      9       4.7033      2.00000
     10       5.6728      2.00000
     11       8.7369     -0.00000
     12      10.0348     -0.00000
     13      10.4253     -0.00000
     14      10.6285     -0.00000
     15      10.9599     -0.00000
     16      11.2835     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.1032      2.00000
      2      -3.1032      2.00000
      3      -1.2010      2.00000
      4      -1.2010      2.00000
      5       2.9920      2.00000
      6       2.9920      2.00000
      7       4.0791      2.00000
      8       4.0791      2.00000
      9       4.7017      2.00000
     10       4.7017      2.00000
     11       9.8907     -0.00000
     12       9.8907     -0.00000
     13      10.6915     -0.00000
     14      10.6915     -0.00000
     15      10.9181     -0.00000
     16      10.9181     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0182      2.00000
      2      -3.1640      2.00000
      3      -0.5963      2.00000
      4       1.4557      2.00000
      5       2.3912      2.00000
      6       3.8154      2.00000
      7       3.9761      2.00000
      8       5.3345      2.00000
      9       5.4806      2.00000
     10       6.2510      2.00000
     11       8.8549     -0.00000
     12       9.6920     -0.00000
     13       9.8142     -0.00000
     14       9.8806     -0.00000
     15      11.2996     -0.00000
     16      11.5078     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9070      2.00000
      2      -3.0515      2.00000
      3      -0.8601      2.00000
      4       1.1662      2.00000
      5       2.4967      2.00000
      6       3.2538      2.00000
      7       4.8081      2.00000
      8       4.8815      2.00000
      9       5.8124      2.00000
     10       6.6542      2.01947
     11       8.2309     -0.00000
     12       8.9895     -0.00000
     13       9.9549     -0.00000
     14      10.2825     -0.00000
     15      10.6662     -0.00000
     16      11.5400     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5765      2.00000
      2      -2.7165      2.00000
      3      -1.5604      2.00000
      4       0.4070      2.00000
      5       2.8074      2.00000
      6       3.1759      2.00000
      7       4.7628      2.00000
      8       5.3992      2.00000
      9       5.9201      2.00000
     10       6.7559      2.06135
     11       7.6652     -0.00010
     12       8.4880     -0.00000
     13       9.2911     -0.00000
     14      10.2081     -0.00000
     15      11.3308     -0.00000
     16      11.4411     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0368      2.00000
      2      -2.4487      2.00000
      3      -2.1674      2.00000
      4      -0.5314      2.00000
      5       3.3051      2.00000
      6       3.5926      2.00000
      7       4.6557      2.00000
      8       5.2895      2.00000
      9       5.4476      2.00000
     10       6.9356      1.77246
     11       7.1730      0.11229
     12       8.6865     -0.00000
     13       9.0835     -0.00000
     14       9.8470     -0.00000
     15      10.8139     -0.00000
     16      11.2698     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3109      2.00000
      2      -3.3109      2.00000
      3      -1.4241      2.00000
      4      -1.4241      2.00000
      5       3.9505      2.00000
      6       3.9505      2.00000
      7       4.3760      2.00000
      8       4.3760      2.00000
      9       6.0836      2.00000
     10       6.0836      2.00000
     11       7.9825     -0.00000
     12       7.9825     -0.00000
     13       9.7257     -0.00000
     14       9.7257     -0.00000
     15      10.5047     -0.00000
     16      10.5047     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7070      2.00000
      2      -4.0416      2.00000
      3       0.2539      2.00000
      4       0.9855      2.00000
      5       4.0364      2.00000
      6       4.0594      2.00000
      7       4.0844      2.00000
      8       4.6222      2.00000
      9       4.6470      2.00000
     10       6.2977      2.00000
     11       8.3460     -0.00000
     12       9.8136     -0.00000
     13      10.4773     -0.00000
     14      10.6833     -0.00000
     15      10.8454     -0.00000
     16      10.8556     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5945      2.00000
      2      -3.9288      2.00000
      3      -0.1544      2.00000
      4       0.5609      2.00000
      5       4.1446      2.00000
      6       4.2238      2.00000
      7       4.3508      2.00000
      8       4.7875      2.00000
      9       4.9257      2.00000
     10       6.4050      2.00006
     11       8.1016     -0.00000
     12      10.0912     -0.00000
     13      10.2416     -0.00000
     14      10.2435     -0.00000
     15      10.4403     -0.00000
     16      10.6795     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2594      2.00000
      2      -3.5927      2.00000
      3      -1.0543      2.00000
      4      -0.3606      2.00000
      5       4.4639      2.00000
      6       4.6398      2.00000
      7       4.9868      2.00000
      8       5.2070      2.00000
      9       5.5518      2.00000
     10       6.7173      2.04415
     11       7.4845     -0.00754
     12       8.7415     -0.00000
     13       9.0617     -0.00000
     14       9.3288     -0.00000
     15       9.7001     -0.00000
     16       9.7071     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7092      2.00000
      2      -3.0403      2.00000
      3      -2.0504      2.00000
      4      -1.3700      2.00000
      5       4.9755      2.00000
      6       5.3231      2.00000
      7       5.7645      2.00000
      8       5.8952      2.00000
      9       6.0725      2.00000
     10       6.9345      1.77822
     11       7.1461      0.23591
     12       7.4145     -0.02417
     13       7.9516     -0.00000
     14       7.9982     -0.00000
     15       8.5187     -0.00000
     16       8.8636     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9611      2.00000
      2      -2.9611      2.00000
      3      -2.2881      2.00000
      4      -2.2881      2.00000
      5       5.6258      2.00000
      6       5.6258      2.00000
      7       6.2574      2.00000
      8       6.2574      2.00000
      9       6.6523      2.01891
     10       6.6523      2.01891
     11       6.8357      2.05587
     12       6.8357      2.05587
     13       7.4918     -0.00655
     14       7.4918     -0.00655
     15       8.0710     -0.00000
     16       8.0710     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5956      2.00000
      2      -3.9264      2.00000
      3      -0.1457      2.00000
      4       0.5581      2.00000
      5       4.1395      2.00000
      6       4.1980      2.00000
      7       4.3613      2.00000
      8       4.7656      2.00000
      9       4.9449      2.00000
     10       6.4118      2.00008
     11       8.1159     -0.00000
     12      10.1037     -0.00000
     13      10.2323     -0.00000
     14      10.2439     -0.00000
     15      10.4315     -0.00000
     16      10.6738     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4843      2.00000
      2      -3.8148      2.00000
      3      -0.4139      2.00000
      4       0.2875      2.00000
      5       3.6462      2.00000
      6       4.2136      2.00000
      7       4.2453      2.00000
      8       5.2583      2.00000
      9       5.8269      2.00000
     10       6.5142      2.00123
     11       7.9505     -0.00000
     12       8.6836     -0.00000
     13       9.2689     -0.00000
     14      10.2042     -0.00000
     15      10.6671     -0.00000
     16      11.0693     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1533      2.00000
      2      -3.4826      2.00000
      3      -1.1229      2.00000
      4      -0.4300      2.00000
      5       3.5785      2.00000
      6       4.1453      2.00000
      7       4.5563      2.00000
      8       6.2863      2.00000
      9       6.6917      2.03286
     10       6.7624      2.06383
     11       7.2709     -0.06881
     12       7.5977     -0.00061
     13       7.7967     -0.00000
     14       9.6503     -0.00000
     15      10.5939     -0.00000
     16      11.2248     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6123      2.00000
      2      -2.9395      2.00000
      3      -2.0181      2.00000
      4      -1.3347      2.00000
      5       4.0023      2.00000
      6       4.5670      2.00000
      7       5.0435      2.00000
      8       5.8504      2.00000
      9       6.4777      2.00049
     10       6.5051      2.00099
     11       7.2744     -0.06966
     12       7.3748     -0.04011
     13       8.0939     -0.00000
     14       8.9121     -0.00000
     15       9.5271     -0.00000
     16      10.1710     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8842      2.00000
      2      -2.8842      2.00000
      3      -2.2074      2.00000
      4      -2.2074      2.00000
      5       4.7878      2.00000
      6       4.7878      2.00000
      7       5.2772      2.00000
      8       5.2772      2.00000
      9       5.8505      2.00000
     10       5.8505      2.00000
     11       7.9103     -0.00000
     12       7.9103     -0.00000
     13       8.5445     -0.00000
     14       8.5445     -0.00000
     15       9.0803     -0.00000
     16       9.0803     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2608      2.00000
      2      -3.5870      2.00000
      3      -1.0403      2.00000
      4      -0.3621      2.00000
      5       4.4547      2.00000
      6       4.6142      2.00000
      7       4.9782      2.00000
      8       5.1887      2.00000
      9       5.5570      2.00000
     10       6.7310      2.05048
     11       7.5076     -0.00479
     12       8.7462     -0.00000
     13       9.0535     -0.00000
     14       9.3139     -0.00000
     15       9.6669     -0.00000
     16       9.6868     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1536      2.00000
      2      -3.4793      2.00000
      3      -1.1132      2.00000
      4      -0.4310      2.00000
      5       3.5616      2.00000
      6       4.1469      2.00000
      7       4.5519      2.00000
      8       6.2796      2.00000
      9       6.6865      2.03075
     10       6.7676      2.06561
     11       7.2664     -0.06733
     12       7.6050     -0.00050
     13       7.7933     -0.00000
     14       9.6366     -0.00000
     15      10.5976     -0.00000
     16      11.1866     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8370      2.00000
      2      -3.1613      2.00000
      3      -1.4052      2.00000
      4      -0.7166      2.00000
      5       2.8682      2.00000
      6       3.4472      2.00000
      7       4.8273      2.00000
      8       5.6321      2.00000
      9       6.2917      2.00000
     10       6.9214      1.84113
     11       7.1768      0.09773
     12       7.7206     -0.00002
     13       8.6024     -0.00000
     14       9.4356     -0.00000
     15      11.6725     -0.00000
     16      12.0540     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3297      2.00000
      2      -2.6512      2.00000
      3      -1.9744      2.00000
      4      -1.2864      2.00000
      5       2.8483      2.00000
      6       3.4252      2.00000
      7       4.3667      2.00000
      8       4.8656      2.00000
      9       5.4351      2.00000
     10       6.5038      2.00096
     11       7.6268     -0.00028
     12       8.6036     -0.00000
     13       9.4000     -0.00000
     14       9.8690     -0.00000
     15      11.3428     -0.00000
     16      11.9648     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6758      2.00000
      2      -2.6758      2.00000
      3      -1.9928      2.00000
      4      -1.9928      2.00000
      5       3.4027      2.00000
      6       3.4027      2.00000
      7       3.9764      2.00000
      8       3.9764      2.00000
      9       5.9281      2.00000
     10       5.9281      2.00000
     11       8.1880     -0.00000
     12       8.1880     -0.00000
     13      10.3727     -0.00000
     14      10.3727     -0.00000
     15      10.9970     -0.00000
     16      10.9970     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7102      2.00000
      2      -3.0309      2.00000
      3      -2.0365      2.00000
      4      -1.3714      2.00000
      5       4.9631      2.00000
      6       5.2988      2.00000
      7       5.7430      2.00000
      8       5.8819      2.00000
      9       6.0822      2.00000
     10       6.9445      1.72412
     11       7.1599      0.16795
     12       7.4115     -0.02521
     13       7.9472     -0.00000
     14       7.9781     -0.00000
     15       8.4835     -0.00000
     16       8.8418     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6123      2.00000
      2      -2.9324      2.00000
      3      -2.0053      2.00000
      4      -1.3369      2.00000
      5       3.9766      2.00000
      6       4.5721      2.00000
      7       5.0356      2.00000
      8       5.8382      2.00000
      9       6.4972      2.00081
     10       6.5011      2.00089
     11       7.2609     -0.06492
     12       7.3892     -0.03388
     13       8.0705     -0.00000
     14       8.8906     -0.00000
     15       9.5280     -0.00000
     16      10.1209     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3295      2.00000
      2      -2.6473      2.00000
      3      -1.9665      2.00000
      4      -1.2888      2.00000
      5       2.8345      2.00000
      6       3.4297      2.00000
      7       4.3609      2.00000
      8       4.8630      2.00000
      9       5.4314      2.00000
     10       6.5190      2.00138
     11       7.6346     -0.00023
     12       8.5926     -0.00000
     13       9.3855     -0.00000
     14       9.8506     -0.00000
     15      11.3411     -0.00000
     16      11.9221     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.9018      2.00000
      2      -2.2159      2.00000
      3      -2.0731      2.00000
      4      -1.3856      2.00000
      5       2.2762      2.00000
      6       2.8624      2.00000
      7       3.1845      2.00000
      8       3.7629      2.00000
      9       5.7138      2.00000
     10       6.3973      2.00005
     11       7.9985     -0.00000
     12       8.6511     -0.00000
     13      10.8734     -0.00000
     14      11.4996     -0.00000
     15      11.5322     -0.00000
     16      12.2561     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4254      2.00000
      2      -2.4254      2.00000
      3      -1.7359      2.00000
      4      -1.7359      2.00000
      5       2.4304      2.00000
      6       2.4304      2.00000
      7       3.0130      2.00000
      8       3.0130      2.00000
      9       6.1005      2.00000
     10       6.1005      2.00000
     11       8.3859     -0.00000
     12       8.3859     -0.00000
     13      11.6340     -0.00000
     14      11.6340     -0.00000
     15      12.0720     -0.00000
     16      12.0720     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9623      2.00000
      2      -2.9486      2.00000
      3      -2.2911      2.00000
      4      -2.2739      2.00000
      5       5.6110      2.00000
      6       5.6495      2.00000
      7       6.2336      2.00000
      8       6.2496      2.00000
      9       6.6261      2.01233
     10       6.6396      2.01546
     11       6.8106      2.06927
     12       6.8293      2.06079
     13       7.4590     -0.01195
     14       7.4817     -0.00795
     15       8.0487     -0.00000
     16       8.0994     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8847      2.00000
      2      -2.8715      2.00000
      3      -2.2119      2.00000
      4      -2.1953      2.00000
      5       4.7582      2.00000
      6       4.7720      2.00000
      7       5.2696      2.00000
      8       5.2912      2.00000
      9       5.8394      2.00000
     10       5.8716      2.00000
     11       7.8909     -0.00000
     12       7.9232     -0.00000
     13       8.5232     -0.00000
     14       8.5528     -0.00000
     15       9.0289     -0.00000
     16       9.0505     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6764      2.00000
      2      -2.6651      2.00000
      3      -1.9987      2.00000
      4      -1.9844      2.00000
      5       3.3820      2.00000
      6       3.3937      2.00000
      7       3.9725      2.00000
      8       3.9880      2.00000
      9       5.9201      2.00000
     10       5.9508      2.00000
     11       8.1658     -0.00000
     12       8.2027     -0.00000
     13      10.3542     -0.00000
     14      10.3730     -0.00000
     15      10.9463     -0.00000
     16      10.9679     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4264      2.00000
      2      -2.4192      2.00000
      3      -1.7412      2.00000
      4      -1.7320      2.00000
      5       2.4201      2.00000
      6       2.4274      2.00000
      7       3.0123      2.00000
      8       3.0219      2.00000
      9       6.0959      2.00000
     10       6.1145      2.00000
     11       8.3701     -0.00000
     12       8.3930     -0.00000
     13      11.6072     -0.00000
     14      11.6262     -0.00000
     15      12.0623     -0.00000
     16      12.0772     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.3027      2.00000
      2      -2.3027      2.00000
      3      -1.6124      2.00000
      4      -1.6124      2.00000
      5       2.0630      2.00000
      6       2.0630      2.00000
      7       2.6535      2.00000
      8       2.6535      2.00000
      9       6.1850      2.00000
     10       6.1850      2.00000
     11       8.4699     -0.00000
     12       8.4699     -0.00000
     13      11.3282     -0.00000
     14      11.3282     -0.00000
     15      12.8481      0.00000
     16      12.8481      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7014      2.00000
      2      -3.0428      2.00000
      3      -2.0495      2.00000
      4      -1.3537      2.00000
      5       4.9942      2.00000
      6       5.3082      2.00000
      7       5.7547      2.00000
      8       5.8702      2.00000
      9       6.0522      2.00000
     10       6.9133      1.87580
     11       7.1317      0.31664
     12       7.3962     -0.03100
     13       7.9186     -0.00000
     14       7.9975     -0.00000
     15       8.5089     -0.00000
     16       8.8967     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6037      2.00000
      2      -2.9440      2.00000
      3      -2.0174      2.00000
      4      -1.3204      2.00000
      5       3.9844      2.00000
      6       4.5607      2.00000
      7       5.0658      2.00000
      8       5.8231      2.00000
      9       6.4621      2.00033
     10       6.5204      2.00142
     11       7.2734     -0.06946
     12       7.3525     -0.05036
     13       8.0500     -0.00000
     14       8.9418     -0.00000
     15       9.5099     -0.00000
     16      10.1430     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3216      2.00000
      2      -2.6580      2.00000
      3      -1.9754      2.00000
      4      -1.2766      2.00000
      5       2.8382      2.00000
      6       3.4242      2.00000
      7       4.3461      2.00000
      8       4.8854      2.00000
      9       5.4562      2.00000
     10       6.4910      2.00069
     11       7.6012     -0.00055
     12       8.6159     -0.00000
     13       9.4159     -0.00000
     14       9.8267     -0.00000
     15      11.3280     -0.00000
     16      11.9380     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8955      2.00000
      2      -2.2245      2.00000
      3      -2.0762      2.00000
      4      -1.3813      2.00000
      5       2.2734      2.00000
      6       2.8659      2.00000
      7       3.1716      2.00000
      8       3.7808      2.00000
      9       5.7337      2.00000
     10       6.3867      2.00004
     11       7.9730     -0.00000
     12       8.6624     -0.00000
     13      10.8964     -0.00000
     14      11.4715     -0.00000
     15      11.5217     -0.00000
     16      12.2126     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4226      2.00000
      2      -2.4226      2.00000
      3      -1.7398      2.00000
      4      -1.7398      2.00000
      5       2.4213      2.00000
      6       2.4213      2.00000
      7       3.0254      2.00000
      8       3.0254      2.00000
      9       6.1080      2.00000
     10       6.1080      2.00000
     11       8.3753     -0.00000
     12       8.3753     -0.00000
     13      11.6040     -0.00000
     14      11.6040     -0.00000
     15      12.0923     -0.00000
     16      12.0923     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2548      2.00000
      2      -3.5951      2.00000
      3      -1.0535      2.00000
      4      -0.3440      2.00000
      5       4.4762      2.00000
      6       4.6205      2.00000
      7       4.9878      2.00000
      8       5.1809      2.00000
      9       5.5401      2.00000
     10       6.7065      2.03924
     11       7.4698     -0.00989
     12       8.7287     -0.00000
     13       9.0316     -0.00000
     14       9.3362     -0.00000
     15       9.6941     -0.00000
     16       9.7379     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1477      2.00000
      2      -3.4873      2.00000
      3      -1.1244      2.00000
      4      -0.4155      2.00000
      5       3.5639      2.00000
      6       4.1432      2.00000
      7       4.5731      2.00000
      8       6.2924      2.00000
      9       6.6633      2.02233
     10       6.7475      2.05789
     11       7.2417     -0.05026
     12       7.5757     -0.00105
     13       7.8189     -0.00000
     14       9.6810     -0.00000
     15      10.5830     -0.00000
     16      11.2055     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8315      2.00000
      2      -3.1689      2.00000
      3      -1.4110      2.00000
      4      -0.7086      2.00000
      5       2.8633      2.00000
      6       3.4535      2.00000
      7       4.8471      2.00000
      8       5.6143      2.00000
      9       6.3166      2.00000
     10       6.9019      1.91899
     11       7.1515      0.20796
     12       7.7374     -0.00001
     13       8.5771     -0.00000
     14       9.4620     -0.00000
     15      11.6769     -0.00000
     16      12.0344     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3249      2.00000
      2      -2.6577      2.00000
      3      -1.9745      2.00000
      4      -1.2862      2.00000
      5       2.8366      2.00000
      6       3.4410      2.00000
      7       4.3491      2.00000
      8       4.8892      2.00000
      9       5.4516      2.00000
     10       6.5009      2.00089
     11       7.6058     -0.00049
     12       8.6073     -0.00000
     13       9.4227     -0.00000
     14       9.8374     -0.00000
     15      11.3662     -0.00000
     16      11.9345     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6725      2.00000
      2      -2.6725      2.00000
      3      -1.9972      2.00000
      4      -1.9972      2.00000
      5       3.3869      2.00000
      6       3.3869      2.00000
      7       3.9979      2.00000
      8       3.9979      2.00000
      9       5.9372      2.00000
     10       5.9372      2.00000
     11       8.1748     -0.00000
     12       8.1748     -0.00000
     13      10.3998     -0.00000
     14      10.3998     -0.00000
     15      10.9624     -0.00000
     16      10.9624     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5926      2.00000
      2      -3.9305      2.00000
      3      -0.1555      2.00000
      4       0.5718      2.00000
      5       4.1505      2.00000
      6       4.2012      2.00000
      7       4.3681      2.00000
      8       4.7617      2.00000
      9       4.9337      2.00000
     10       6.3990      2.00005
     11       8.0915     -0.00000
     12      10.0875     -0.00000
     13      10.2181     -0.00000
     14      10.2580     -0.00000
     15      10.4598     -0.00000
     16      10.6946     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4813      2.00000
      2      -3.8188      2.00000
      3      -0.4207      2.00000
      4       0.2971      2.00000
      5       3.6412      2.00000
      6       4.2200      2.00000
      7       4.2561      2.00000
      8       5.2716      2.00000
      9       5.8079      2.00000
     10       6.5019      2.00091
     11       7.9317     -0.00000
     12       8.6613     -0.00000
     13       9.2971     -0.00000
     14      10.2294     -0.00000
     15      10.6791     -0.00000
     16      11.0718     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1504      2.00000
      2      -3.4865      2.00000
      3      -1.1250      2.00000
      4      -0.4271      2.00000
      5       3.5653      2.00000
      6       4.1631      2.00000
      7       4.5665      2.00000
      8       6.3056      2.00000
      9       6.6691      2.02427
     10       6.7526      2.06003
     11       7.2457     -0.05420
     12       7.5853     -0.00083
     13       7.8260     -0.00000
     14       9.6606     -0.00000
     15      10.6160     -0.00000
     16      11.1963     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6098      2.00000
      2      -2.9429      2.00000
      3      -2.0174      2.00000
      4      -1.3356      2.00000
      5       3.9845      2.00000
      6       4.5912      2.00000
      7       5.0528      2.00000
      8       5.8301      2.00000
      9       6.4758      2.00047
     10       6.5333      2.00192
     11       7.2959     -0.07029
     12       7.3618     -0.04605
     13       8.0641     -0.00000
     14       8.9130     -0.00000
     15       9.5542     -0.00000
     16      10.1363     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8822      2.00000
      2      -2.8822      2.00000
      3      -2.2100      2.00000
      4      -2.2100      2.00000
      5       4.7677      2.00000
      6       4.7677      2.00000
      7       5.3017      2.00000
      8       5.3017      2.00000
      9       5.8588      2.00000
     10       5.8588      2.00000
     11       7.9061     -0.00000
     12       7.9061     -0.00000
     13       8.5670     -0.00000
     14       8.5670     -0.00000
     15       9.0458     -0.00000
     16       9.0458     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.637 -67.080   0.000   0.000  -0.000   0.000   0.000  -0.000
-67.080 115.941  -0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000  -0.000   9.162  -0.000  -0.000  14.590  -0.000  -0.000
  0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590  -0.000
 -0.000   0.000  -0.000  -0.000   9.162  -0.000  -0.000  14.590
  0.000  -0.001  14.590  -0.000  -0.000  23.244  -0.000  -0.000
  0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.243  -0.000
 -0.000   0.000  -0.000  -0.000  14.590  -0.000  -0.000  23.244
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.964   0.007  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.007   0.006   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   2.590   0.001   0.000  -0.652  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001   2.612  -0.000  -0.000  -0.659   0.000   0.000   0.001   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   2.594   0.000   0.000  -0.654   0.001   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.652  -0.000   0.000   0.194   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.659   0.000   0.000   0.197   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.654   0.000   0.000   0.195  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000  -0.000   0.005   0.003   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.003   0.023   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0108: real time    0.0108
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0346: real time    0.0346
    STRESS:  cpu time    0.1101: real time    0.1102
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.94939    -7.94939    -7.94939
  Ewald    -219.41812  -219.68257  -218.41793     0.00000     0.41890    -0.00000
  Hartree     6.88914     6.84636     7.16088    -0.00000     0.07978    -0.00000
  E(xc)     -80.03374   -80.03523   -80.07318     0.00000     0.00023     0.00000
  Local     -95.67612   -95.38908   -97.48671    -0.00000    -0.49454     0.00000
  n-local   330.11212   330.10616   330.58670    -0.37108     0.02637    -1.88607
  augment   -68.24157   -68.24977   -68.33894    -0.00000     0.00402     0.00000
  Kinetic   134.22068   134.31399   134.52949     0.77955    -0.07594    -0.08147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09701    -0.03954     0.01092     0.00000    -0.04116     0.00000
  in kB      -1.29571    -0.52804     0.14580     0.00000    -0.54979     0.00000
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.96
      direct lattice vectors                 reciprocal lattice vectors
     4.401339609  0.000000000  0.000000000     0.227203554  0.000000000  0.000000000
     0.000000000  4.370057446 -0.435486894     0.000000000  0.226496395 -0.023416876
     0.000000000  0.638226887  6.173158693     0.000000000  0.015978240  0.160339675

  length of vectors
     4.401339609  4.391702507  6.206063310     0.227203554  0.227703683  0.161133843


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.357E-13 0.752E-01 0.124E+00   0.613E-14 -.115E+00 -.147E+00   0.217E-18 0.389E-01 0.224E-01   0.266E-14 0.102E-03 0.253E-04
   -.197E-13 -.157E-01 0.100E+00   -.735E-14 0.879E-02 -.107E+00   0.000E+00 0.117E-01 0.762E-03   -.289E-14 -.382E-04 0.452E-04
   -.360E-13 0.157E-01 -.100E+00   0.434E-14 -.879E-02 0.107E+00   0.000E+00 -.117E-01 -.762E-03   0.261E-14 0.382E-04 -.452E-04
   -.192E-13 -.752E-01 -.124E+00   -.359E-14 0.115E+00 0.147E+00   -.217E-18 -.389E-01 -.224E-01   -.283E-14 -.102E-03 -.253E-04
 -----------------------------------------------------------------------------------------------
   -.111E-12 0.156E-05 0.152E-04   -.471E-15 0.583E-15 0.139E-15   0.000E+00 -.694E-17 0.000E+00   -.455E-15 -.448E-11 -.751E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.30100      3.75182      4.30259         0.000000     -0.000393     -0.000363
      1.10033      1.56574      4.52424         0.000000      0.004769     -0.005642
      3.30100      3.44255      1.21343         0.000000     -0.004769      0.005642
      1.10033      1.25646      1.43508         0.000000      0.000393      0.000363
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38203681 eV

  energy  without entropy=      -16.38980473  energy(sigma->0) =      -16.38462612
 
 d Force = 0.3000827E-03[ 0.131E-03, 0.469E-03]  d Energy = 0.6385027E-03-0.338E-03
 d Force = 0.1174522E-02[-0.478E-04, 0.240E-02]  d Ewald  = 0.4471043E+00-0.446E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0012: real time    0.0040
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0063: real time    0.0063
    ORTHCH:  cpu time    0.0166: real time    0.0166
     LOOP+:  cpu time    4.3737: real time    4.4266


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0031: real time    0.0054
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9013: real time    0.9057
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9163: real time    0.9230

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.3168467E-04  (-0.1036134E-02)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1815644 magnetization 

 Broyden mixing:
  rms(total) = 0.23819E-02    rms(broyden)= 0.23817E-02
  rms(prec ) = 0.45817E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.90126802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49532119
  PAW double counting   =      1138.62610746     -923.00091110
  entropy T*S    EENTRO =         0.00751039
  eigenvalues    EBANDS =        38.20663739
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38206808 eV

  energy without entropy =      -16.38957846  energy(sigma->0) =      -16.38457154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9506: real time    0.9519
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9752

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.2097476E-04  (-0.4044902E-04)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1813149 magnetization 

 Broyden mixing:
  rms(total) = 0.14773E-02    rms(broyden)= 0.14773E-02
  rms(prec ) = 0.27464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2464
  1.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.89009011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49395860
  PAW double counting   =      1138.85624131     -923.23125035
  entropy T*S    EENTRO =         0.00751263
  eigenvalues    EBANDS =        38.19427907
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38208905 eV

  energy without entropy =      -16.38960169  energy(sigma->0) =      -16.38459326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0021: real time    0.0107
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7267: real time    0.7281
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0090: real time    0.0090
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7406: real time    0.7505

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.7735940E-05  (-0.1309706E-05)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1815564 magnetization 

 Broyden mixing:
  rms(total) = 0.45942E-03    rms(broyden)= 0.45942E-03
  rms(prec ) = 0.86783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  0.9920  2.2085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.87877116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49219650
  PAW double counting   =      1139.57450191     -923.94962421
  entropy T*S    EENTRO =         0.00751511
  eigenvalues    EBANDS =        38.18131653
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38208132 eV

  energy without entropy =      -16.38959643  energy(sigma->0) =      -16.38458635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0022: real time    0.0113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6275: real time    0.6285
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6413: real time    0.6514

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1548199E-06  (-0.3686284E-06)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1817357 magnetization 

 Broyden mixing:
  rms(total) = 0.21265E-03    rms(broyden)= 0.21265E-03
  rms(prec ) = 0.24237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6509
  1.0506  1.9510  1.9510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.87367703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49130947
  PAW double counting   =      1139.82792952     -924.20329456
  entropy T*S    EENTRO =         0.00751621
  eigenvalues    EBANDS =        38.17557717
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38208116 eV

  energy without entropy =      -16.38959737  energy(sigma->0) =      -16.38458656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0020: real time    0.0117
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6391: real time    0.6403
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6438: real time    0.6546

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2037962E-07  (-0.4160686E-07)
 number of electron      20.0000011 magnetization 
 augmentation part       -3.1817357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.87380629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49128922
  PAW double counting   =      1139.65511488     -924.03070910
  entropy T*S    EENTRO =         0.00751611
  eigenvalues    EBANDS =        38.17591545
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38208118 eV

  energy without entropy =      -16.38959729  energy(sigma->0) =      -16.38458655


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8621       2 -85.8621       3 -85.8621       4 -85.8621
 
 
 
 E-fermi :   7.0505     XC(G=0):  -9.6030     alpha+bet :-11.9456


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2727      2.00000
      2      -2.8614      2.00000
      3      -0.3306      2.00000
      4       1.5356      2.00000
      5       2.5222      2.00000
      6       3.5476      2.00000
      7       3.5714      2.00000
      8       5.4484      2.00000
      9       5.4604      2.00000
     10       5.4984      2.00000
     11       9.2758     -0.00000
     12      10.3140     -0.00000
     13      10.3256     -0.00000
     14      10.3607     -0.00000
     15      11.8991     -0.00000
     16      11.9511     -0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1602      2.00000
      2      -2.7472      2.00000
      3      -0.7334      2.00000
      4       1.6429      2.00000
      5       1.9957      2.00000
      6       3.7106      2.00000
      7       3.8324      2.00000
      8       5.2441      2.00000
      9       5.6291      2.00000
     10       5.8995      2.00000
     11       9.5675     -0.00000
     12       9.6900     -0.00000
     13       9.7412     -0.00000
     14      10.4699     -0.00000
     15      11.5854     -0.00000
     16      11.7117     -0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8251      2.00000
      2      -2.4060      2.00000
      3      -1.6262      2.00000
      4       0.9565      2.00000
      5       1.9602      2.00000
      6       4.1252      2.00000
      7       4.4620      2.00000
      8       4.6684      2.00000
      9       6.0575      2.00000
     10       6.7328      2.04719
     11       8.2202     -0.00000
     12       8.4770     -0.00000
     13      10.2430     -0.00000
     14      10.7970     -0.00000
     15      10.8085     -0.00000
     16      11.0391     -0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2751      2.00000
      2      -2.6185      2.00000
      3      -1.8435      2.00000
      4      -0.1187      2.00000
      5       2.4708      2.00000
      6       3.9109      2.00000
      7       4.8066      2.00000
      8       5.2443      2.00000
      9       6.7610      2.05983
     10       6.8941      1.97043
     11       7.2555     -0.05512
     12       7.6335     -0.00030
     13       8.9008     -0.00000
     14       9.6702     -0.00000
     15      11.3216     -0.00000
     16      11.9850     -0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5275      2.00000
      2      -3.5275      2.00000
      3      -1.0721      2.00000
      4      -1.0721      2.00000
      5       3.1416      2.00000
      6       3.1416      2.00000
      7       5.7386      2.00000
      8       5.7386      2.00000
      9       6.1701      2.00000
     10       6.1701      2.00000
     11       7.7196     -0.00002
     12       7.7196     -0.00002
     13       8.6022     -0.00000
     14       8.6022     -0.00000
     15      12.0066     -0.00000
     16      12.0066     -0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1598      2.00000
      2      -2.7468      2.00000
      3      -0.7298      2.00000
      4       1.6433      2.00000
      5       2.0006      2.00000
      6       3.6873      2.00000
      7       3.8460      2.00000
      8       5.2465      2.00000
      9       5.6052      2.00000
     10       5.9124      2.00000
     11       9.5712     -0.00000
     12       9.6767     -0.00000
     13       9.7495     -0.00000
     14      10.4702     -0.00000
     15      11.5896     -0.00000
     16      11.7220     -0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0486      2.00000
      2      -2.6334      2.00000
      3      -0.9945      2.00000
      4       1.6940      2.00000
      5       1.7491      2.00000
      6       3.1254      2.00000
      7       4.7521      2.00000
      8       5.0633      2.00000
      9       5.0968      2.00000
     10       6.8416      2.05826
     11       8.1218     -0.00000
     12      10.1538     -0.00000
     13      10.2811     -0.00000
     14      10.5388     -0.00000
     15      10.5790     -0.00000
     16      11.1147     -0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7176      2.00000
      2      -2.2953      2.00000
      3      -1.6966      2.00000
      4       0.8968      2.00000
      5       2.0578      2.00000
      6       3.0484      2.00000
      7       4.5933      2.00000
      8       5.0688      2.00000
      9       5.7908      2.00000
     10       6.6359      2.01254
     11       7.9706     -0.00000
     12       8.8170     -0.00000
     13      10.0631     -0.00000
     14      10.8039     -0.00000
     15      10.8949     -0.00000
     16      11.3353     -0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1771      2.00000
      2      -2.5867      2.00000
      3      -1.7402      2.00000
      4      -0.0738      2.00000
      5       2.5530      2.00000
      6       3.4663      2.00000
      7       3.9157      2.00000
      8       5.3244      2.00000
      9       5.5537      2.00000
     10       6.8070      2.07090
     11       7.4937     -0.00748
     12       8.9765     -0.00000
     13       9.0486     -0.00000
     14      10.9743     -0.00000
     15      11.1974     -0.00000
     16      11.3999     -0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4501      2.00000
      2      -3.4501      2.00000
      3      -0.9860      2.00000
      4      -0.9860      2.00000
      5       3.1959      2.00000
      6       3.1959      2.00000
      7       4.2509      2.00000
      8       4.2509      2.00000
      9       6.3880      2.00003
     10       6.3880      2.00003
     11       7.8571     -0.00000
     12       7.8571     -0.00000
     13      10.1140     -0.00000
     14      10.1140     -0.00000
     15      11.5549     -0.00000
     16      11.5549     -0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8235      2.00000
      2      -2.4045      2.00000
      3      -1.6192      2.00000
      4       0.9646      2.00000
      5       1.9616      2.00000
      6       4.1036      2.00000
      7       4.4585      2.00000
      8       4.6731      2.00000
      9       6.0362      2.00000
     10       6.7286      2.04527
     11       8.2159     -0.00000
     12       8.4591     -0.00000
     13      10.2394     -0.00000
     14      10.7903     -0.00000
     15      10.7983     -0.00000
     16      11.0647     -0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7165      2.00000
      2      -2.2942      2.00000
      3      -1.6917      2.00000
      4       0.9026      2.00000
      5       2.0589      2.00000
      6       3.0398      2.00000
      7       4.5967      2.00000
      8       5.0589      2.00000
      9       5.7810      2.00000
     10       6.6307      2.01148
     11       7.9616     -0.00000
     12       8.8123     -0.00000
     13      10.0493     -0.00000
     14      10.7972     -0.00000
     15      10.8959     -0.00000
     16      11.3544     -0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4004      2.00000
      2      -1.9812      2.00000
      3      -1.9675      2.00000
      4       0.6123      2.00000
      5       2.3402      2.00000
      6       2.3427      2.00000
      7       4.3299      2.00000
      8       4.3636      2.00000
      9       5.1059      2.00000
     10       7.2762     -0.06769
     11       7.2872     -0.07036
     12       9.4866     -0.00000
     13      10.1259     -0.00000
     14      11.1404     -0.00000
     15      11.1808     -0.00000
     16      12.2630     -0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8942      2.00000
      2      -2.5454      2.00000
      3      -1.4400      2.00000
      4       0.0007      2.00000
      5       2.3136      2.00000
      6       2.7865      2.00000
      7       3.8283      2.00000
      8       3.8953      2.00000
      9       4.3682      2.00000
     10       5.9840      2.00000
     11       8.6213     -0.00000
     12       9.9923     -0.00000
     13      10.8085     -0.00000
     14      10.8550     -0.00000
     15      11.1595     -0.00000
     16      11.6220     -0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2426      2.00000
      2      -3.2426      2.00000
      3      -0.7513      2.00000
      4      -0.7513      2.00000
      5       2.8637      2.00000
      6       2.8637      2.00000
      7       3.3358      2.00000
      8       3.3358      2.00000
      9       4.9758      2.00000
     10       4.9758      2.00000
     11       9.8042     -0.00000
     12       9.8042     -0.00000
     13      10.3707     -0.00000
     14      10.3707     -0.00000
     15      12.0191     -0.00000
     16      12.0191     -0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2718      2.00000
      2      -2.6115      2.00000
      3      -1.8401      2.00000
      4      -0.1111      2.00000
      5       2.4738      2.00000
      6       3.9165      2.00000
      7       4.7876      2.00000
      8       5.2290      2.00000
      9       6.7425      2.05170
     10       6.8838      1.99631
     11       7.2348     -0.02986
     12       7.6178     -0.00045
     13       8.8911     -0.00000
     14       9.6489     -0.00000
     15      11.3241     -0.00000
     16      11.9703     -0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1743      2.00000
      2      -2.5806      2.00000
      3      -1.7373      2.00000
      4      -0.0671      2.00000
      5       2.5556      2.00000
      6       3.4539      2.00000
      7       3.9204      2.00000
      8       5.3150      2.00000
      9       5.5410      2.00000
     10       6.7884      2.06892
     11       7.4847     -0.00885
     12       8.9560     -0.00000
     13       9.0306     -0.00000
     14      10.9629     -0.00000
     15      11.1769     -0.00000
     16      11.4021     -0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8926      2.00000
      2      -2.5422      2.00000
      3      -1.4383      2.00000
      4       0.0044      2.00000
      5       2.3078      2.00000
      6       2.7880      2.00000
      7       3.8240      2.00000
      8       3.8977      2.00000
      9       4.3619      2.00000
     10       5.9798      2.00000
     11       8.6077     -0.00000
     12       9.9872     -0.00000
     13      10.7897     -0.00000
     14      10.8418     -0.00000
     15      11.1553     -0.00000
     16      11.6232     -0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4672      2.00000
      2      -2.6471      2.00000
      3      -0.9804      2.00000
      4      -0.0819      2.00000
      5       1.7457      2.00000
      6       2.6460      2.00000
      7       3.1275      2.00000
      8       3.7565      2.00000
      9       3.7902      2.00000
     10       4.7628      2.00000
     11       9.4955     -0.00000
     12      10.1599     -0.00000
     13      10.2702     -0.00000
     14      11.9048     -0.00000
     15      11.9458     -0.00000
     16      12.4785     -0.00000

 k-point    20 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -2.9949      2.00000
      2      -2.9949      2.00000
      3      -0.4615      2.00000
      4      -0.4615      2.00000
      5       1.8950      2.00000
      6       1.8950      2.00000
      7       3.4908      2.00000
      8       3.4908      2.00000
      9       3.9601      2.00000
     10       3.9601      2.00000
     11       9.5698     -0.00000
     12       9.5698     -0.00000
     13      11.5219     -0.00000
     14      11.5219     -0.00000
     15      12.2923     -0.00000
     16      12.2923     -0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5252      2.00000
      2      -3.5193      2.00000
      3      -1.0698      2.00000
      4      -1.0633      2.00000
      5       3.1441      2.00000
      6       3.1485      2.00000
      7       5.7197      2.00000
      8       5.7271      2.00000
      9       6.1486      2.00000
     10       6.1509      2.00000
     11       7.7009     -0.00004
     12       7.7092     -0.00003
     13       8.5804     -0.00000
     14       8.5819     -0.00000
     15      12.0076     -0.00000
     16      12.0132     -0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4482      2.00000
      2      -3.4425      2.00000
      3      -0.9841      2.00000
      4      -0.9777      2.00000
      5       3.1979      2.00000
      6       3.2021      2.00000
      7       4.2362      2.00000
      8       4.2414      2.00000
      9       6.3731      2.00002
     10       6.3790      2.00002
     11       7.8330     -0.00000
     12       7.8371     -0.00000
     13      10.0903     -0.00000
     14      10.0937     -0.00000
     15      11.5409     -0.00000
     16      11.5447     -0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2419      2.00000
      2      -3.2370      2.00000
      3      -0.7506      2.00000
      4      -0.7451      2.00000
      5       2.8548      2.00000
      6       2.8593      2.00000
      7       3.3367      2.00000
      8       3.3402      2.00000
      9       4.9665      2.00000
     10       4.9715      2.00000
     11       9.7812     -0.00000
     12       9.7844     -0.00000
     13      10.3628     -0.00000
     14      10.3661     -0.00000
     15      11.9971     -0.00000
     16      11.9999     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9953      2.00000
      2      -2.9922      2.00000
      3      -0.4620      2.00000
      4      -0.4584      2.00000
      5       1.8915      2.00000
      6       1.8944      2.00000
      7       3.4906      2.00000
      8       3.4928      2.00000
      9       3.9564      2.00000
     10       3.9595      2.00000
     11       9.5671     -0.00000
     12       9.5690     -0.00000
     13      11.5098     -0.00000
     14      11.5114     -0.00000
     15      12.2917     -0.00000
     16      12.2942     -0.00000

 k-point    25 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.8750      2.00000
      2      -2.8750      2.00000
      3      -0.3158      2.00000
      4      -0.3158      2.00000
      5       1.5330      2.00000
      6       1.5330      2.00000
      7       3.5486      2.00000
      8       3.5486      2.00000
      9       3.5823      2.00000
     10       3.5823      2.00000
     11       9.2824     -0.00000
     12       9.2824     -0.00000
     13      12.3071     -0.00000
     14      12.3071     -0.00000
     15      12.3484     -0.00000
     16      12.3484     -0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1283      2.00000
      2      -3.2743      2.00000
      3      -0.1803      2.00000
      4       1.9245      2.00000
      5       2.2837      2.00000
      6       3.6822      2.00000
      7       3.7060      2.00000
      8       5.1982      2.00000
      9       5.2214      2.00000
     10       6.4099      2.00006
     11       8.7603     -0.00000
     12       9.4127     -0.00000
     13      10.4578     -0.00000
     14      10.4675     -0.00000
     15      11.3348     -0.00000
     16      12.0517     -0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0158      2.00000
      2      -3.1607      2.00000
      3      -0.5844      2.00000
      4       1.4556      2.00000
      5       2.3916      2.00000
      6       3.8452      2.00000
      7       3.9686      2.00000
      8       5.3634      2.00000
      9       5.4897      2.00000
     10       6.2598      2.00000
     11       8.8609     -0.00000
     12       9.7069     -0.00000
     13       9.8494     -0.00000
     14       9.8762     -0.00000
     15      11.2996     -0.00000
     16      11.5265     -0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6805      2.00000
      2      -2.8217      2.00000
      3      -1.4792      2.00000
      4       0.4782      2.00000
      5       2.7106      2.00000
      6       4.2603      2.00000
      7       4.6001      2.00000
      8       5.3930      2.00000
      9       5.7907      2.00000
     10       6.4962      2.00063
     11       8.3580     -0.00000
     12       8.5806     -0.00000
     13       9.2498     -0.00000
     14       9.9517     -0.00000
     15      10.4321     -0.00000
     16      11.1533     -0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1303      2.00000
      2      -2.4727      2.00000
      3      -2.2637      2.00000
      4      -0.5644      2.00000
      5       3.2247      2.00000
      6       4.6726      2.00000
      7       4.9423      2.00000
      8       5.3829      2.00000
      9       6.4880      2.00051
     10       7.0312      1.16199
     11       7.2791     -0.06862
     12       7.3882     -0.03810
     13       8.6134     -0.00000
     14       9.2703     -0.00000
     15       9.7521     -0.00000
     16      11.2578     -0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3824      2.00000
      2      -3.3824      2.00000
      3      -1.5011      2.00000
      4      -1.5011      2.00000
      5       3.9007      2.00000
      6       3.9007      2.00000
      7       5.8750      2.00000
      8       5.8750      2.00000
      9       6.3076      2.00000
     10       6.3076      2.00000
     11       7.4395     -0.01902
     12       7.4395     -0.01902
     13       8.2078     -0.00000
     14       8.2078     -0.00000
     15      10.4486     -0.00000
     16      10.4486     -0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0163      2.00000
      2      -3.1582      2.00000
      3      -0.5782      2.00000
      4       1.4521      2.00000
      5       2.3880      2.00000
      6       3.8211      2.00000
      7       3.9802      2.00000
      8       5.3434      2.00000
      9       5.5153      2.00000
     10       6.2620      2.00000
     11       8.8670     -0.00000
     12       9.7153     -0.00000
     13       9.8425     -0.00000
     14       9.8806     -0.00000
     15      11.2947     -0.00000
     16      11.5019     -0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9049      2.00000
      2      -3.0456      2.00000
      3      -0.8442      2.00000
      4       1.1667      2.00000
      5       2.4937      2.00000
      6       3.2624      2.00000
      7       4.8067      2.00000
      8       4.8840      2.00000
      9       5.8478      2.00000
     10       6.6687      2.02121
     11       8.2527     -0.00000
     12       9.0075     -0.00000
     13       9.9411     -0.00000
     14      10.2840     -0.00000
     15      10.6814     -0.00000
     16      11.5537     -0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5738      2.00000
      2      -2.7102      2.00000
      3      -1.5488      2.00000
      4       0.4128      2.00000
      5       2.8054      2.00000
      6       3.1888      2.00000
      7       4.7455      2.00000
      8       5.4247      2.00000
      9       5.9206      2.00000
     10       6.7783      2.06619
     11       7.6955     -0.00005
     12       8.4715     -0.00000
     13       9.3083     -0.00000
     14      10.2098     -0.00000
     15      11.3659     -0.00000
     16      11.4465     -0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0330      2.00000
      2      -2.4408      2.00000
      3      -2.1606      2.00000
      4      -0.5239      2.00000
      5       3.3046      2.00000
      6       3.6090      2.00000
      7       4.6546      2.00000
      8       5.2844      2.00000
      9       5.4685      2.00000
     10       6.9349      1.81983
     11       7.1559      0.23085
     12       8.7249     -0.00000
     13       9.0866     -0.00000
     14       9.8577     -0.00000
     15      10.8581     -0.00000
     16      11.2772     -0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3054      2.00000
      2      -3.3054      2.00000
      3      -1.4168      2.00000
      4      -1.4168      2.00000
      5       3.9520      2.00000
      6       3.9520      2.00000
      7       4.3948      2.00000
      8       4.3948      2.00000
      9       6.0682      2.00000
     10       6.0682      2.00000
     11       7.9819     -0.00000
     12       7.9819     -0.00000
     13       9.7685     -0.00000
     14       9.7685     -0.00000
     15      10.5159     -0.00000
     16      10.5159     -0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6807      2.00000
      2      -2.8161      2.00000
      3      -1.4685      2.00000
      4       0.4762      2.00000
      5       2.7042      2.00000
      6       4.2369      2.00000
      7       4.5939      2.00000
      8       5.4181      2.00000
      9       5.7723      2.00000
     10       6.4937      2.00059
     11       8.3590     -0.00000
     12       8.5669     -0.00000
     13       9.2674     -0.00000
     14       9.9382     -0.00000
     15      10.4003     -0.00000
     16      11.1701     -0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5735      2.00000
      2      -2.7070      2.00000
      3      -1.5414      2.00000
      4       0.4114      2.00000
      5       2.8025      2.00000
      6       3.1757      2.00000
      7       4.7533      2.00000
      8       5.4294      2.00000
      9       5.9128      2.00000
     10       6.7724      2.06422
     11       7.6828     -0.00007
     12       8.4684     -0.00000
     13       9.3148     -0.00000
     14      10.2084     -0.00000
     15      11.3442     -0.00000
     16      11.4586     -0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2573      2.00000
      2      -2.3843      2.00000
      3      -1.8324      2.00000
      4       0.1257      2.00000
      5       2.4784      2.00000
      6       3.0893      2.00000
      7       4.0592      2.00000
      8       5.1644      2.00000
      9       5.2494      2.00000
     10       6.9472      1.75810
     11       7.4030     -0.03183
     12       9.1905     -0.00000
     13       9.6134     -0.00000
     14      10.6910     -0.00000
     15      11.2834     -0.00000
     16      11.7650     -0.00000

 k-point    39 :       0.3750    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7505      2.00000
      2      -2.3989      2.00000
      3      -1.8651      2.00000
      4      -0.4626      2.00000
      5       2.4544      2.00000
      6       3.5369      2.00000
      7       3.9720      2.00000
      8       4.0401      2.00000
      9       4.7203      2.00000
     10       5.6596      2.00000
     11       8.7399     -0.00000
     12      10.0612     -0.00000
     13      10.4605     -0.00000
     14      10.6679     -0.00000
     15      10.9622     -0.00000
     16      11.2852     -0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0978      2.00000
      2      -3.0978      2.00000
      3      -1.1912      2.00000
      4      -1.1912      2.00000
      5       3.0065      2.00000
      6       3.0065      2.00000
      7       4.0716      2.00000
      8       4.0716      2.00000
      9       4.6965      2.00000
     10       4.6965      2.00000
     11       9.8967     -0.00000
     12       9.8967     -0.00000
     13      10.7048     -0.00000
     14      10.7048     -0.00000
     15      10.9587     -0.00000
     16      10.9587     -0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1295      2.00000
      2      -2.4620      2.00000
      3      -2.2543      2.00000
      4      -0.5663      2.00000
      5       3.2163      2.00000
      6       4.6953      2.00000
      7       4.9206      2.00000
      8       5.3646      2.00000
      9       6.4747      2.00036
     10       7.0254      1.21015
     11       7.2703     -0.06520
     12       7.3716     -0.04559
     13       8.5951     -0.00000
     14       9.2364     -0.00000
     15       9.7773     -0.00000
     16      11.2335     -0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0319      2.00000
      2      -2.4312      2.00000
      3      -2.1535      2.00000
      4      -0.5266      2.00000
      5       3.2994      2.00000
      6       3.5894      2.00000
      7       4.6813      2.00000
      8       5.2798      2.00000
      9       5.4575      2.00000
     10       6.9195      1.88618
     11       7.1502      0.26125
     12       8.7007     -0.00000
     13       9.0759     -0.00000
     14       9.8774     -0.00000
     15      10.8105     -0.00000
     16      11.2531     -0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7497      2.00000
      2      -2.3931      2.00000
      3      -1.8612      2.00000
      4      -0.4655      2.00000
      5       2.4442      2.00000
      6       3.5344      2.00000
      7       3.9669      2.00000
      8       4.0502      2.00000
      9       4.7256      2.00000
     10       5.6571      2.00000
     11       8.7286     -0.00000
     12      10.0674     -0.00000
     13      10.4437     -0.00000
     14      10.6453     -0.00000
     15      10.9563     -0.00000
     16      11.2681     -0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3233      2.00000
      2      -2.4994      2.00000
      3      -1.4164      2.00000
      4      -0.5547      2.00000
      5       1.8838      2.00000
      6       2.7881      2.00000
      7       3.4815      2.00000
      8       3.8594      2.00000
      9       4.4825      2.00000
     10       4.5834      2.00000
     11      10.0758     -0.00000
     12      10.3433     -0.00000
     13      10.4332     -0.00000
     14      10.7701     -0.00000
     15      11.1956     -0.00000
     16      12.0496     -0.00000

 k-point    45 :       0.5000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8493      2.00000
      2      -2.8493      2.00000
      3      -0.9175      2.00000
      4      -0.9175      2.00000
      5       2.0354      2.00000
      6       2.0354      2.00000
      7       3.6322      2.00000
      8       3.6322      2.00000
      9       4.3077      2.00000
     10       4.3077      2.00000
     11      10.1640     -0.00000
     12      10.1640     -0.00000
     13      10.7936     -0.00000
     14      10.7936     -0.00000
     15      11.6947     -0.00000
     16      11.6947     -0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3814      2.00000
      2      -3.3728      2.00000
      3      -1.5040      2.00000
      4      -1.4872      2.00000
      5       3.8906      2.00000
      6       3.9202      2.00000
      7       5.8547      2.00000
      8       5.8651      2.00000
      9       6.2833      2.00000
     10       6.2911      2.00000
     11       7.4169     -0.02646
     12       7.4329     -0.02101
     13       8.1765     -0.00000
     14       8.1968     -0.00000
     15      10.4255     -0.00000
     16      10.4807     -0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3043      2.00000
      2      -3.2959      2.00000
      3      -1.4213      2.00000
      4      -1.4051      2.00000
      5       3.9446      2.00000
      6       3.9736      2.00000
      7       4.3727      2.00000
      8       4.3813      2.00000
      9       6.0603      2.00000
     10       6.0749      2.00000
     11       7.9629     -0.00000
     12       7.9713     -0.00000
     13       9.7202     -0.00000
     14       9.7403     -0.00000
     15      10.4893     -0.00000
     16      10.5424     -0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0973      2.00000
      2      -3.0901      2.00000
      3      -1.1972      2.00000
      4      -1.1830      2.00000
      5       2.9917      2.00000
      6       2.9990      2.00000
      7       4.0668      2.00000
      8       4.0964      2.00000
      9       4.6917      2.00000
     10       4.6989      2.00000
     11       9.8787     -0.00000
     12       9.8853     -0.00000
     13      10.6779     -0.00000
     14      10.7245     -0.00000
     15      10.9241     -0.00000
     16      10.9436     -0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8497      2.00000
      2      -2.8451      2.00000
      3      -0.9230      2.00000
      4      -0.9138      2.00000
      5       2.0285      2.00000
      6       2.0330      2.00000
      7       3.6317      2.00000
      8       3.6459      2.00000
      9       4.3043      2.00000
     10       4.3119      2.00000
     11      10.1456     -0.00000
     12      10.1586     -0.00000
     13      10.7765     -0.00000
     14      10.7981     -0.00000
     15      11.6842     -0.00000
     16      11.6969     -0.00000

 k-point    50 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.7283      2.00000
      2      -2.7283      2.00000
      3      -0.7839      2.00000
      4      -0.7839      2.00000
      5       1.6704      2.00000
      6       1.6704      2.00000
      7       3.2739      2.00000
      8       3.2739      2.00000
      9       4.3698      2.00000
     10       4.3698      2.00000
     11       9.8627     -0.00000
     12       9.8627     -0.00000
     13      10.8861     -0.00000
     14      10.8861     -0.00000
     15      12.4544     -0.00000
     16      12.4544     -0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1246      2.00000
      2      -2.4694      2.00000
      3      -2.2664      2.00000
      4      -0.5479      2.00000
      5       3.2392      2.00000
      6       4.6612      2.00000
      7       4.9261      2.00000
      8       5.3709      2.00000
      9       6.4644      2.00027
     10       7.0165      1.28279
     11       7.2564     -0.05586
     12       7.3634     -0.04941
     13       8.6125     -0.00000
     14       9.2612     -0.00000
     15       9.7324     -0.00000
     16      11.2937     -0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0270      2.00000
      2      -2.4380      2.00000
      3      -2.1654      2.00000
      4      -0.5094      2.00000
      5       3.3218      2.00000
      6       3.5938      2.00000
      7       4.6460      2.00000
      8       5.2760      2.00000
      9       5.4487      2.00000
     10       6.9266      1.85690
     11       7.1694      0.16486
     12       8.6839     -0.00000
     13       9.0693     -0.00000
     14       9.8324     -0.00000
     15      10.8320     -0.00000
     16      11.3089     -0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7452      2.00000
      2      -2.3981      2.00000
      3      -1.8722      2.00000
      4      -0.4525      2.00000
      5       2.4463      2.00000
      6       3.5556      2.00000
      7       3.9586      2.00000
      8       4.0391      2.00000
      9       4.7107      2.00000
     10       5.6738      2.00000
     11       8.7368     -0.00000
     12      10.0330     -0.00000
     13      10.4287     -0.00000
     14      10.6456     -0.00000
     15      10.9457     -0.00000
     16      11.3097     -0.00000

 k-point    54 :       0.3750   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3198      2.00000
      2      -2.5011      2.00000
      3      -1.4252      2.00000
      4      -0.5502      2.00000
      5       1.8823      2.00000
      6       2.7808      2.00000
      7       3.4847      2.00000
      8       3.8817      2.00000
      9       4.4905      2.00000
     10       4.5752      2.00000
     11      10.0687     -0.00000
     12      10.3498     -0.00000
     13      10.4050     -0.00000
     14      10.7405     -0.00000
     15      11.2156     -0.00000
     16      12.0520     -0.00000

 k-point    55 :       0.5000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -2.8477      2.00000
      2      -2.8477      2.00000
      3      -0.9216      2.00000
      4      -0.9216      2.00000
      5       2.0302      2.00000
      6       2.0302      2.00000
      7       3.6493      2.00000
      8       3.6493      2.00000
      9       4.3070      2.00000
     10       4.3070      2.00000
     11      10.1439     -0.00000
     12      10.1439     -0.00000
     13      10.7798     -0.00000
     14      10.7798     -0.00000
     15      11.7088     -0.00000
     16      11.7088     -0.00000

 k-point    56 :       0.0000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6773      2.00000
      2      -2.8243      2.00000
      3      -1.4759      2.00000
      4       0.4956      2.00000
      5       2.7199      2.00000
      6       4.2405      2.00000
      7       4.5991      2.00000
      8       5.3785      2.00000
      9       5.7656      2.00000
     10       6.4908      2.00055
     11       8.3489     -0.00000
     12       8.5613     -0.00000
     13       9.2320     -0.00000
     14       9.9584     -0.00000
     15      10.4270     -0.00000
     16      11.1855     -0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5702      2.00000
      2      -2.7151      2.00000
      3      -1.5477      2.00000
      4       0.4281      2.00000
      5       2.8179      2.00000
      6       3.1769      2.00000
      7       4.7434      2.00000
      8       5.4084      2.00000
      9       5.9200      2.00000
     10       6.7621      2.06030
     11       7.6691     -0.00011
     12       8.4921     -0.00000
     13       9.2874     -0.00000
     14      10.1979     -0.00000
     15      11.3465     -0.00000
     16      11.4738     -0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2541      2.00000
      2      -2.3920      2.00000
      3      -1.8357      2.00000
      4       0.1343      2.00000
      5       2.4755      2.00000
      6       3.1039      2.00000
      7       4.0649      2.00000
      8       5.1489      2.00000
      9       5.2390      2.00000
     10       6.9701      1.62344
     11       7.4131     -0.02788
     12       9.1683     -0.00000
     13       9.5862     -0.00000
     14      10.6781     -0.00000
     15      11.2859     -0.00000
     16      11.7918     -0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7477      2.00000
      2      -2.3989      2.00000
      3      -1.8718      2.00000
      4      -0.4625      2.00000
      5       2.4477      2.00000
      6       3.5502      2.00000
      7       3.9620      2.00000
      8       4.0604      2.00000
      9       4.7117      2.00000
     10       5.6797      2.00000
     11       8.7521     -0.00000
     12      10.0368     -0.00000
     13      10.4350     -0.00000
     14      10.6367     -0.00000
     15      10.9772     -0.00000
     16      11.2886     -0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0960      2.00000
      2      -3.0960      2.00000
      3      -1.1958      2.00000
      4      -1.1958      2.00000
      5       2.9975      2.00000
      6       2.9975      2.00000
      7       4.0870      2.00000
      8       4.0870      2.00000
      9       4.7067      2.00000
     10       4.7067      2.00000
     11       9.9059     -0.00000
     12       9.9059     -0.00000
     13      10.6968     -0.00000
     14      10.6968     -0.00000
     15      10.9229     -0.00000
     16      10.9229     -0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0145      2.00000
      2      -3.1624      2.00000
      3      -0.5836      2.00000
      4       1.4677      2.00000
      5       2.3959      2.00000
      6       3.8229      2.00000
      7       3.9839      2.00000
      8       5.3400      2.00000
      9       5.4862      2.00000
     10       6.2627      2.00000
     11       8.8552     -0.00000
     12       9.7061     -0.00000
     13       9.8294     -0.00000
     14       9.8882     -0.00000
     15      11.3135     -0.00000
     16      11.5235     -0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9032      2.00000
      2      -3.0497      2.00000
      3      -0.8480      2.00000
      4       1.1773      2.00000
      5       2.5015      2.00000
      6       3.2595      2.00000
      7       4.8124      2.00000
      8       4.8915      2.00000
      9       5.8220      2.00000
     10       6.6635      2.01961
     11       8.2432     -0.00000
     12       8.9899     -0.00000
     13       9.9675     -0.00000
     14      10.2909     -0.00000
     15      10.6828     -0.00000
     16      11.5471     -0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5722      2.00000
      2      -2.7142      2.00000
      3      -1.5500      2.00000
      4       0.4159      2.00000
      5       2.8128      2.00000
      6       3.1812      2.00000
      7       4.7680      2.00000
      8       5.4086      2.00000
      9       5.9317      2.00000
     10       6.7664      2.06202
     11       7.6746     -0.00009
     12       8.4988     -0.00000
     13       9.2920     -0.00000
     14      10.2240     -0.00000
     15      11.3370     -0.00000
     16      11.4508     -0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0316      2.00000
      2      -2.4405      2.00000
      3      -2.1641      2.00000
      4      -0.5249      2.00000
      5       3.3114      2.00000
      6       3.5988      2.00000
      7       4.6645      2.00000
      8       5.2953      2.00000
      9       5.4565      2.00000
     10       6.9482      1.75284
     11       7.1820      0.11182
     12       8.6964     -0.00000
     13       9.0973     -0.00000
     14       9.8495     -0.00000
     15      10.8254     -0.00000
     16      11.2754     -0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3043      2.00000
      2      -3.3043      2.00000
      3      -1.4195      2.00000
      4      -1.4195      2.00000
      5       3.9579      2.00000
      6       3.9579      2.00000
      7       4.3834      2.00000
      8       4.3834      2.00000
      9       6.0909      2.00000
     10       6.0909      2.00000
     11       7.9959     -0.00000
     12       7.9959     -0.00000
     13       9.7362     -0.00000
     14       9.7362     -0.00000
     15      10.5081     -0.00000
     16      10.5081     -0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7039      2.00000
      2      -4.0391      2.00000
      3       0.2684      2.00000
      4       0.9995      2.00000
      5       4.0393      2.00000
      6       4.0663      2.00000
      7       4.0901      2.00000
      8       4.6285      2.00000
      9       4.6522      2.00000
     10       6.2994      2.00000
     11       8.3577     -0.00000
     12       9.8204     -0.00000
     13      10.4837     -0.00000
     14      10.6940     -0.00000
     15      10.8615     -0.00000
     16      10.8712     -0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5912      2.00000
      2      -3.9261      2.00000
      3      -0.1416      2.00000
      4       0.5732      2.00000
      5       4.1477      2.00000
      6       4.2296      2.00000
      7       4.3588      2.00000
      8       4.7927      2.00000
      9       4.9332      2.00000
     10       6.4068      2.00005
     11       8.1126     -0.00000
     12      10.1055     -0.00000
     13      10.2508     -0.00000
     14      10.2569     -0.00000
     15      10.4500     -0.00000
     16      10.6932     -0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2556      2.00000
      2      -3.5894      2.00000
      3      -1.0442      2.00000
      4      -0.3511      2.00000
      5       4.4675      2.00000
      6       4.6463      2.00000
      7       4.9963      2.00000
      8       5.2128      2.00000
      9       5.5607      2.00000
     10       6.7198      2.04124
     11       7.4940     -0.00745
     12       8.7535     -0.00000
     13       9.0753     -0.00000
     14       9.3403     -0.00000
     15       9.7133     -0.00000
     16       9.7152     -0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7046      2.00000
      2      -3.0362      2.00000
      3      -2.0426      2.00000
      4      -1.3628      2.00000
      5       4.9800      2.00000
      6       5.3305      2.00000
      7       5.7750      2.00000
      8       5.9017      2.00000
      9       6.0808      2.00000
     10       6.9436      1.77671
     11       7.1506      0.25907
     12       7.4247     -0.02371
     13       7.9627     -0.00000
     14       8.0077     -0.00000
     15       8.5307     -0.00000
     16       8.8698     -0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9551      2.00000
      2      -2.9551      2.00000
      3      -2.2827      2.00000
      4      -2.2827      2.00000
      5       5.6317      2.00000
      6       5.6317      2.00000
      7       6.2659      2.00000
      8       6.2659      2.00000
      9       6.6632      2.01953
     10       6.6632      2.01953
     11       6.8436      2.05666
     12       6.8436      2.05666
     13       7.5027     -0.00629
     14       7.5027     -0.00629
     15       8.0761     -0.00000
     16       8.0761     -0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5925      2.00000
      2      -3.9235      2.00000
      3      -0.1326      2.00000
      4       0.5696      2.00000
      5       4.1421      2.00000
      6       4.2050      2.00000
      7       4.3683      2.00000
      8       4.7722      2.00000
      9       4.9522      2.00000
     10       6.4142      2.00007
     11       8.1279     -0.00000
     12      10.1186     -0.00000
     13      10.2457     -0.00000
     14      10.2534     -0.00000
     15      10.4398     -0.00000
     16      10.6866     -0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4810      2.00000
      2      -3.8117      2.00000
      3      -0.4016      2.00000
      4       0.2986      2.00000
      5       3.6519      2.00000
      6       4.2182      2.00000
      7       4.2481      2.00000
      8       5.2671      2.00000
      9       5.8366      2.00000
     10       6.5168      2.00106
     11       7.9620     -0.00000
     12       8.6972     -0.00000
     13       9.2799     -0.00000
     14      10.2124     -0.00000
     15      10.6745     -0.00000
     16      11.0855     -0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1494      2.00000
      2      -3.4790      2.00000
      3      -1.1127      2.00000
      4      -0.4206      2.00000
      5       3.5844      2.00000
      6       4.1494      2.00000
      7       4.5596      2.00000
      8       6.2963      2.00000
      9       6.7020      2.03349
     10       6.7667      2.06211
     11       7.2816     -0.06929
     12       7.6086     -0.00057
     13       7.8057     -0.00000
     14       9.6580     -0.00000
     15      10.6081     -0.00000
     16      11.2409     -0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6076      2.00000
      2      -2.9350      2.00000
      3      -2.0101      2.00000
      4      -1.3272      2.00000
      5       4.0094      2.00000
      6       4.5717      2.00000
      7       5.0478      2.00000
      8       5.8602      2.00000
      9       6.4849      2.00047
     10       6.5127      2.00096
     11       7.2848     -0.06998
     12       7.3790     -0.04223
     13       8.1067     -0.00000
     14       8.9187     -0.00000
     15       9.5396     -0.00000
     16      10.1859     -0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8780      2.00000
      2      -2.8780      2.00000
      3      -2.2016      2.00000
      4      -2.2016      2.00000
      5       4.7962      2.00000
      6       4.7962      2.00000
      7       5.2829      2.00000
      8       5.2829      2.00000
      9       5.8564      2.00000
     10       5.8564      2.00000
     11       7.9168     -0.00000
     12       7.9168     -0.00000
     13       8.5546     -0.00000
     14       8.5546     -0.00000
     15       9.0940     -0.00000
     16       9.0940     -0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2573      2.00000
      2      -3.5835      2.00000
      3      -1.0300      2.00000
      4      -0.3538      2.00000
      5       4.4573      2.00000
      6       4.6215      2.00000
      7       4.9874      2.00000
      8       5.1960      2.00000
      9       5.5667      2.00000
     10       6.7345      2.04801
     11       7.5185     -0.00459
     12       8.7593     -0.00000
     13       9.0688     -0.00000
     14       9.3248     -0.00000
     15       9.6798     -0.00000
     16       9.6923     -0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1499      2.00000
      2      -3.4757      2.00000
      3      -1.1028      2.00000
      4      -0.4224      2.00000
      5       3.5673      2.00000
      6       4.1523      2.00000
      7       4.5547      2.00000
      8       6.2904      2.00000
      9       6.6971      2.03149
     10       6.7723      2.06422
     11       7.2772     -0.06804
     12       7.6166     -0.00047
     13       7.8027     -0.00000
     14       9.6425     -0.00000
     15      10.6142     -0.00000
     16      11.2013     -0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8328      2.00000
      2      -3.1571      2.00000
      3      -1.3952      2.00000
      4      -0.7078      2.00000
      5       2.8726      2.00000
      6       3.4505      2.00000
      7       4.8307      2.00000
      8       5.6417      2.00000
      9       6.2991      2.00000
     10       6.9308      1.83842
     11       7.1811      0.11527
     12       7.7327     -0.00002
     13       8.6168     -0.00000
     14       9.4426     -0.00000
     15      11.6899     -0.00000
     16      12.0601     -0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3245      2.00000
      2      -2.6460      2.00000
      3      -1.9659      2.00000
      4      -1.2784      2.00000
      5       2.8531      2.00000
      6       3.4282      2.00000
      7       4.3746      2.00000
      8       4.8708      2.00000
      9       5.4400      2.00000
     10       6.5115      2.00093
     11       7.6316     -0.00031
     12       8.6118     -0.00000
     13       9.4118     -0.00000
     14       9.8847     -0.00000
     15      11.3584     -0.00000
     16      11.9821     -0.00000

 k-point    80 :       0.5000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6691      2.00000
      2      -2.6691      2.00000
      3      -1.9863      2.00000
      4      -1.9863      2.00000
      5       3.4089      2.00000
      6       3.4089      2.00000
      7       3.9805      2.00000
      8       3.9805      2.00000
      9       5.9340      2.00000
     10       5.9340      2.00000
     11       8.1938     -0.00000
     12       8.1938     -0.00000
     13      10.3869     -0.00000
     14      10.3869     -0.00000
     15      11.0135     -0.00000
     16      11.0135     -0.00000

 k-point    81 :       0.0000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.7060      2.00000
      2      -3.0264      2.00000
      3      -2.0285      2.00000
      4      -1.3653      2.00000
      5       4.9661      2.00000
      6       5.3068      2.00000
      7       5.7537      2.00000
      8       5.8902      2.00000
      9       6.0919      2.00000
     10       6.9553      1.71331
     11       7.1658      0.18151
     12       7.4230     -0.02429
     13       7.9603     -0.00000
     14       7.9875     -0.00000
     15       8.4953     -0.00000
     16       8.8453     -0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6080      2.00000
      2      -2.9277      2.00000
      3      -1.9971      2.00000
      4      -1.3305      2.00000
      5       3.9831      2.00000
      6       4.5790      2.00000
      7       5.0389      2.00000
      8       5.8483      2.00000
      9       6.5046      2.00078
     10       6.5108      2.00091
     11       7.2726     -0.06624
     12       7.3943     -0.03545
     13       8.0839     -0.00000
     14       8.8947     -0.00000
     15       9.5436     -0.00000
     16      10.1343     -0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3245      2.00000
      2      -2.6421      2.00000
      3      -1.9577      2.00000
      4      -1.2816      2.00000
      5       2.8390      2.00000
      6       3.4340      2.00000
      7       4.3689      2.00000
      8       4.8684      2.00000
      9       5.4359      2.00000
     10       6.5278      2.00137
     11       7.6399     -0.00025
     12       8.5999     -0.00000
     13       9.3976     -0.00000
     14       9.8666     -0.00000
     15      11.3592     -0.00000
     16      11.9379     -0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8956      2.00000
      2      -2.2096      2.00000
      3      -2.0644      2.00000
      4      -1.3777      2.00000
      5       2.2796      2.00000
      6       2.8650      2.00000
      7       3.1905      2.00000
      8       3.7670      2.00000
      9       5.7189      2.00000
     10       6.4053      2.00005
     11       8.0043     -0.00000
     12       8.6570     -0.00000
     13      10.8898     -0.00000
     14      11.5180     -0.00000
     15      11.5370     -0.00000
     16      12.2637     -0.00000

 k-point    85 :       0.5000    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4177      2.00000
      2      -2.4177      2.00000
      3      -1.7285      2.00000
      4      -1.7285      2.00000
      5       2.4346      2.00000
      6       2.4346      2.00000
      7       3.0157      2.00000
      8       3.0157      2.00000
      9       6.1070      2.00000
     10       6.1070      2.00000
     11       8.3920     -0.00000
     12       8.3920     -0.00000
     13      11.6399     -0.00000
     14      11.6399     -0.00000
     15      12.0897     -0.00000
     16      12.0897     -0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9565      2.00000
      2      -2.9429      2.00000
      3      -2.2861      2.00000
      4      -2.2685      2.00000
      5       5.6150      2.00000
      6       5.6568      2.00000
      7       6.2433      2.00000
      8       6.2588      2.00000
      9       6.6371      2.01280
     10       6.6518      2.01633
     11       6.8195      2.06926
     12       6.8383      2.06072
     13       7.4700     -0.01152
     14       7.4947     -0.00735
     15       8.0514     -0.00000
     16       8.1064     -0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8787      2.00000
      2      -2.8656      2.00000
      3      -2.2067      2.00000
      4      -2.1897      2.00000
      5       4.7663      2.00000
      6       4.7803      2.00000
      7       5.2758      2.00000
      8       5.2992      2.00000
      9       5.8442      2.00000
     10       5.8793      2.00000
     11       7.8957     -0.00000
     12       7.9312     -0.00000
     13       8.5338     -0.00000
     14       8.5659     -0.00000
     15       9.0415     -0.00000
     16       9.0647     -0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6697      2.00000
      2      -2.6584      2.00000
      3      -1.9928      2.00000
      4      -1.9780      2.00000
      5       3.3878      2.00000
      6       3.3997      2.00000
      7       3.9775      2.00000
      8       3.9937      2.00000
      9       5.9250      2.00000
     10       5.9582      2.00000
     11       8.1692     -0.00000
     12       8.2093     -0.00000
     13      10.3699     -0.00000
     14      10.3902     -0.00000
     15      10.9614     -0.00000
     16      10.9847     -0.00000

 k-point    89 :       0.3750    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.4186      2.00000
      2      -2.4115      2.00000
      3      -1.7341      2.00000
      4      -1.7247      2.00000
      5       2.4239      2.00000
      6       2.4314      2.00000
      7       3.0154      2.00000
      8       3.0254      2.00000
      9       6.1019      2.00000
     10       6.1220      2.00000
     11       8.3747     -0.00000
     12       8.3996     -0.00000
     13      11.6111     -0.00000
     14      11.6317     -0.00000
     15      12.0809     -0.00000
     16      12.0971     -0.00000

 k-point    90 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2944      2.00000
      2      -2.2944      2.00000
      3      -1.6046      2.00000
      4      -1.6046      2.00000
      5       2.0660      2.00000
      6       2.0660      2.00000
      7       2.6559      2.00000
      8       2.6559      2.00000
      9       6.1921      2.00000
     10       6.1921      2.00000
     11       8.4758     -0.00000
     12       8.4758     -0.00000
     13      11.3323     -0.00000
     14      11.3323     -0.00000
     15      12.8687      0.00000
     16      12.8687      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6965      2.00000
      2      -3.0394      2.00000
      3      -2.0426      2.00000
      4      -1.3461      2.00000
      5       5.0000      2.00000
      6       5.3170      2.00000
      7       5.7663      2.00000
      8       5.8775      2.00000
      9       6.0594      2.00000
     10       6.9212      1.87953
     11       7.1350      0.35087
     12       7.4063     -0.03049
     13       7.9294     -0.00000
     14       8.0086     -0.00000
     15       8.5230     -0.00000
     16       8.9051     -0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5986      2.00000
      2      -2.9403      2.00000
      3      -2.0102      2.00000
      4      -1.3125      2.00000
      5       3.9916      2.00000
      6       4.5665      2.00000
      7       5.0717      2.00000
      8       5.8318      2.00000
      9       6.4677      2.00030
     10       6.5303      2.00146
     11       7.2863     -0.07023
     12       7.3543     -0.05357
     13       8.0615     -0.00000
     14       8.9505     -0.00000
     15       9.5239     -0.00000
     16      10.1584     -0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3159      2.00000
      2      -2.6537      2.00000
      3      -1.9675      2.00000
      4      -1.2683      2.00000
      5       2.8430      2.00000
      6       3.4280      2.00000
      7       4.3529      2.00000
      8       4.8927      2.00000
      9       5.4628      2.00000
     10       6.4972      2.00065
     11       7.6035     -0.00065
     12       8.6255     -0.00000
     13       9.4305     -0.00000
     14       9.8407     -0.00000
     15      11.3449     -0.00000
     16      11.9557     -0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8888      2.00000
      2      -2.2189      2.00000
      3      -2.0677      2.00000
      4      -1.3730      2.00000
      5       2.2766      2.00000
      6       2.8688      2.00000
      7       3.1764      2.00000
      8       3.7865      2.00000
      9       5.7405      2.00000
     10       6.3936      2.00003
     11       7.9765     -0.00000
     12       8.6693     -0.00000
     13      10.9148     -0.00000
     14      11.4873     -0.00000
     15      11.5256     -0.00000
     16      12.2164     -0.00000

 k-point    95 :       0.5000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.4147      2.00000
      2      -2.4147      2.00000
      3      -1.7327      2.00000
      4      -1.7327      2.00000
      5       2.4247      2.00000
      6       2.4247      2.00000
      7       3.0292      2.00000
      8       3.0292      2.00000
      9       6.1151      2.00000
     10       6.1151      2.00000
     11       8.3804     -0.00000
     12       8.3804     -0.00000
     13      11.6072     -0.00000
     14      11.6072     -0.00000
     15      12.1118     -0.00000
     16      12.1118     -0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2508      2.00000
      2      -3.5923      2.00000
      3      -1.0444      2.00000
      4      -0.3340      2.00000
      5       4.4807      2.00000
      6       4.6283      2.00000
      7       4.9978      2.00000
      8       5.1876      2.00000
      9       5.5483      2.00000
     10       6.7078      2.03593
     11       7.4773     -0.01012
     12       8.7403     -0.00000
     13       9.0450     -0.00000
     14       9.3490     -0.00000
     15       9.7094     -0.00000
     16       9.7480     -0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1435      2.00000
      2      -3.4843      2.00000
      3      -1.1150      2.00000
      4      -0.4055      2.00000
      5       3.5698      2.00000
      6       4.1482      2.00000
      7       4.5777      2.00000
      8       6.3043      2.00000
      9       6.6720      2.02229
     10       6.7503      2.05524
     11       7.2504     -0.05021
     12       7.5846     -0.00104
     13       7.8305     -0.00000
     14       9.6909     -0.00000
     15      10.5982     -0.00000
     16      11.2218     -0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8267      2.00000
      2      -3.1653      2.00000
      3      -1.4016      2.00000
      4      -0.6990      2.00000
      5       2.8673      2.00000
      6       3.4574      2.00000
      7       4.8523      2.00000
      8       5.6224      2.00000
      9       6.3262      2.00000
     10       6.9095      1.92308
     11       7.1535      0.24328
     12       7.7509     -0.00001
     13       8.5893     -0.00000
     14       9.4713     -0.00000
     15      11.6946     -0.00000
     16      12.0389     -0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3192      2.00000
      2      -2.6531      2.00000
      3      -1.9660      2.00000
      4      -1.2782      2.00000
      5       2.8404      2.00000
      6       3.4454      2.00000
      7       4.3556      2.00000
      8       4.8964      2.00000
      9       5.4580      2.00000
     10       6.5084      2.00086
     11       7.6088     -0.00057
     12       8.6158     -0.00000
     13       9.4366     -0.00000
     14       9.8504     -0.00000
     15      11.3838     -0.00000
     16      11.9487     -0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6655      2.00000
      2      -2.6655      2.00000
      3      -1.9911      2.00000
      4      -1.9911      2.00000
      5       3.3918      2.00000
      6       3.3918      2.00000
      7       4.0038      2.00000
      8       4.0038      2.00000
      9       5.9439      2.00000
     10       5.9439      2.00000
     11       8.1794     -0.00000
     12       8.1794     -0.00000
     13      10.4164     -0.00000
     14      10.4164     -0.00000
     15      10.9758     -0.00000
     16      10.9758     -0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5892      2.00000
      2      -3.9280      2.00000
      3      -0.1433      2.00000
      4       0.5846      2.00000
      5       4.1540      2.00000
      6       4.2084      2.00000
      7       4.3757      2.00000
      8       4.7680      2.00000
      9       4.9400      2.00000
     10       6.4002      2.00004
     11       8.1013     -0.00000
     12      10.1010     -0.00000
     13      10.2327     -0.00000
     14      10.2664     -0.00000
     15      10.4707     -0.00000
     16      10.7092     -0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4778      2.00000
      2      -3.8161      2.00000
      3      -0.4091      2.00000
      4       0.3090      2.00000
      5       3.6465      2.00000
      6       4.2252      2.00000
      7       4.2599      2.00000
      8       5.2816      2.00000
      9       5.8159      2.00000
     10       6.5034      2.00076
     11       7.9415     -0.00000
     12       8.6730     -0.00000
     13       9.3106     -0.00000
     14      10.2399     -0.00000
     15      10.6875     -0.00000
     16      11.0882     -0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1463      2.00000
      2      -3.4832      2.00000
      3      -1.1150      2.00000
      4      -0.4174      2.00000
      5       3.5701      2.00000
      6       4.1687      2.00000
      7       4.5707      2.00000
      8       6.3173      2.00000
      9       6.6775      2.02414
     10       6.7559      2.05767
     11       7.2542     -0.05393
     12       7.5949     -0.00081
     13       7.8376     -0.00000
     14       9.6691     -0.00000
     15      10.6322     -0.00000
     16      11.2099     -0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6048      2.00000
      2      -2.9388      2.00000
      3      -2.0094      2.00000
      4      -1.3282      2.00000
      5       3.9900      2.00000
      6       4.5980      2.00000
      7       5.0580      2.00000
      8       5.8381      2.00000
      9       6.4833      2.00045
     10       6.5430      2.00195
     11       7.3082     -0.06977
     12       7.3649     -0.04872
     13       8.0743     -0.00000
     14       8.9197     -0.00000
     15       9.5691     -0.00000
     16      10.1481     -0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8759      2.00000
      2      -2.8759      2.00000
      3      -2.2045      2.00000
      4      -2.2045      2.00000
      5       4.7744      2.00000
      6       4.7744      2.00000
      7       5.3094      2.00000
      8       5.3094      2.00000
      9       5.8654      2.00000
     10       5.8654      2.00000
     11       7.9121     -0.00000
     12       7.9121     -0.00000
     13       8.5791     -0.00000
     14       8.5791     -0.00000
     15       9.0565     -0.00000
     16       9.0565     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 39.635 -67.075  -0.000   0.000  -0.000  -0.000   0.000  -0.000
-67.075 115.934   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   9.162  -0.000   0.000  14.590  -0.000   0.000
  0.000  -0.000  -0.000   9.161  -0.000  -0.000  14.589  -0.000
 -0.000   0.000   0.000  -0.000   9.162   0.000  -0.000  14.590
 -0.000   0.000  14.590  -0.000   0.000  23.243  -0.000   0.000
  0.000  -0.000  -0.000  14.589  -0.000  -0.000  23.242  -0.000
 -0.000   0.000   0.000  -0.000  14.590   0.000  -0.000  23.243
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.963   0.007  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.007   0.006  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   2.594   0.000   0.000  -0.654  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001   0.000   0.000   2.612   0.000  -0.000  -0.658   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   2.598   0.000   0.000  -0.656  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.654  -0.000   0.000   0.195   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.658   0.000   0.000   0.196   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.656   0.000   0.000   0.196   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.023   0.000   0.000  -0.002   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.005   0.003   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.003   0.023   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000   0.000   0.005   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0112
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0349: real time    0.0349
    STRESS:  cpu time    0.1101: real time    0.1101
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -7.95500    -7.95500    -7.95500
  Ewald    -219.34555  -219.59244  -218.73563     0.00000     0.40162    -0.00000
  Hartree     6.90238     6.86269     7.10816    -0.00000     0.07682    -0.00000
  E(xc)     -80.04467   -80.04593   -80.08076     0.00000     0.00084    -0.00000
  Local     -95.76476   -95.49652   -97.15126    -0.00000    -0.47394     0.00000
  n-local   330.15840   330.15183   330.59141    -0.36781     0.02096    -1.88465
  augment   -68.24078   -68.24820   -68.33657     0.00000     0.00529     0.00000
  Kinetic   134.24797   134.33372   134.55696     0.78242    -0.08309    -0.08351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04201     0.01014    -0.00270     0.00000    -0.05151     0.00000
  in kB      -0.56153     0.13558    -0.03609     0.00000    -0.68843     0.00000
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      119.87
      direct lattice vectors                 reciprocal lattice vectors
     4.399177145  0.000000000  0.000000000     0.227315238  0.000000000  0.000000000
     0.000000000  4.368470294 -0.434608455     0.000000000  0.226578875 -0.023462308
     0.000000000  0.639328202  6.174084159     0.000000000  0.015949425  0.160315774

  length of vectors
     4.399177145  4.390036129  6.207097208     0.227315238  0.227790400  0.161107205


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.301E-13 -.160E-01 0.940E-01   0.355E-16 0.169E-01 -.115E+00   0.000E+00 0.221E-02 0.219E-01   -.600E-15 0.863E-04 -.295E-05
   -.143E-13 0.462E-01 0.530E-01   0.474E-15 -.668E-01 -.517E-01   0.000E+00 0.192E-01 -.539E-02   0.187E-15 -.653E-04 0.166E-04
   -.299E-13 -.462E-01 -.530E-01   0.660E-14 0.668E-01 0.517E-01   0.000E+00 -.192E-01 0.539E-02   -.615E-15 0.653E-04 -.166E-04
   -.140E-13 0.160E-01 -.939E-01   -.692E-14 -.169E-01 0.115E+00   0.000E+00 -.221E-02 -.219E-01   0.181E-15 -.863E-04 0.295E-05
 -----------------------------------------------------------------------------------------------
   -.883E-13 0.156E-05 0.152E-04   0.186E-15 0.302E-15 -.833E-16   0.000E+00 0.000E+00 0.347E-17   -.848E-15 -.176E-11 -.286E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29938      3.75309      4.30341         0.000000      0.003143      0.000332
      1.09979      1.57034      4.52454         0.000000     -0.001451     -0.004088
      3.29938      3.43746      1.21493         0.000000      0.001451      0.004088
      1.09979      1.25471      1.43606         0.000000     -0.003143     -0.000332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38208118 eV

  energy  without entropy=      -16.38959729  energy(sigma->0) =      -16.38458655
 
 d Force = 0.2429358E-04[ 0.278E-05, 0.458E-04]  d Energy = 0.4437289E-04-0.201E-04
 d Force =-0.1673195E-03[-0.318E-03,-0.164E-04]  d Ewald  = 0.1549990E+00-0.155E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0035: real time    0.0035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    4.0778: real time    4.1368
    4ORBIT:  cpu time    0.0001: real time    0.0023

 total amount of memory used by VASP MPI-rank0    34852. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3339. kBytes
   fftplans  :        187. kBytes
   grid      :        243. kBytes
   one-center:          8. kBytes
   wavefun   :       1075. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      491.992
                            User time (sec):      466.716
                          System time (sec):       25.276
                         Elapsed time (sec):      501.837
  
                   Maximum memory used (kb):       97876.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1060062
                          Major page faults:           15
                 Voluntary context switches:        67638
